Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225174/Gau-2195173.inp" -scrdir="/scratch/webmo-1704971/225174/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2195174. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Feb-2025 ****************************************** --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C3H7ON dimethyl formamide Cs ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 3 B7 4 A6 2 D5 0 C 2 B8 1 A7 5 D6 0 H 9 B9 2 A8 3 D7 0 H 9 B10 2 A9 3 D8 0 H 9 B11 2 A10 3 D9 0 Variables: B1 1.45216 B2 1.35911 B3 1.21615 B4 1.09433 B5 1.08743 B6 1.09433 B7 1.10484 B8 1.44863 B9 1.0947 B10 1.0947 B11 1.09014 A1 120.48907 A2 125.75214 A3 110.5158 A4 108.4189 A5 110.5158 A6 122.15894 A7 117.82712 A8 110.95695 A9 110.95695 A10 109.67444 D1 0. D2 -119.8889 D3 0. D4 119.8889 D5 180. D6 60.1111 D7 119.76231 D8 -119.76231 D9 0. The following ModRedundant input section has been read: D 1 2 3 4 S 60 6.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4522 estimate D2E/DX2 ! ! R2 R(1,5) 1.0943 estimate D2E/DX2 ! ! R3 R(1,6) 1.0874 estimate D2E/DX2 ! ! R4 R(1,7) 1.0943 estimate D2E/DX2 ! ! R5 R(2,3) 1.3591 estimate D2E/DX2 ! ! R6 R(2,9) 1.4486 estimate D2E/DX2 ! ! R7 R(3,4) 1.2162 estimate D2E/DX2 ! ! R8 R(3,8) 1.1048 estimate D2E/DX2 ! ! R9 R(9,10) 1.0947 estimate D2E/DX2 ! ! R10 R(9,11) 1.0947 estimate D2E/DX2 ! ! R11 R(9,12) 1.0901 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.5158 estimate D2E/DX2 ! ! A2 A(2,1,6) 108.4189 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.5158 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.3946 estimate D2E/DX2 ! ! A5 A(5,1,7) 108.5845 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.3946 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4891 estimate D2E/DX2 ! ! A8 A(1,2,9) 117.8271 estimate D2E/DX2 ! ! A9 A(3,2,9) 121.6838 estimate D2E/DX2 ! ! A10 A(2,3,4) 125.7521 estimate D2E/DX2 ! ! A11 A(2,3,8) 112.0889 estimate D2E/DX2 ! ! A12 A(4,3,8) 122.1589 estimate D2E/DX2 ! ! A13 A(2,9,10) 110.957 estimate D2E/DX2 ! ! A14 A(2,9,11) 110.957 estimate D2E/DX2 ! ! A15 A(2,9,12) 109.6744 estimate D2E/DX2 ! ! A16 A(10,9,11) 108.3224 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.4264 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.4264 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -119.8889 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 60.1111 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,9) 180.0 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 119.8889 estimate D2E/DX2 ! ! D6 D(7,1,2,9) -60.1111 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 Scan ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,9,10) -60.2377 estimate D2E/DX2 ! ! D12 D(1,2,9,11) 60.2377 estimate D2E/DX2 ! ! D13 D(1,2,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(3,2,9,10) 119.7623 estimate D2E/DX2 ! ! D15 D(3,2,9,11) -119.7623 estimate D2E/DX2 ! ! D16 D(3,2,9,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 61 Number of steps in this run= 55 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 7 0 0.000000 0.000000 1.452160 3 6 0 1.171184 0.000000 2.141740 4 8 0 2.284267 0.000000 1.651768 5 1 0 -0.510740 0.888603 -0.383526 6 1 0 1.031722 0.000000 -0.343586 7 1 0 -0.510740 -0.888603 -0.383526 8 1 0 1.009783 0.000000 3.234728 9 6 0 -1.281115 -0.000000 2.128391 10 1 0 -1.864263 0.887439 1.862380 11 1 0 -1.864263 -0.887439 1.862380 12 1 0 -1.126520 -0.000000 3.207513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452160 0.000000 3 C 2.441049 1.359115 0.000000 4 O 2.818903 2.292972 1.216152 0.000000 5 H 1.094332 2.102431 3.161559 3.569888 0.000000 6 H 1.087429 2.071028 2.489236 2.355909 1.780562 7 H 1.094332 2.102431 3.161559 3.569888 1.777206 8 H 3.388676 2.048709 1.104841 2.032258 4.024098 9 C 2.484210 1.448634 2.452335 3.597098 2.773593 10 H 2.780555 2.105067 3.174828 4.247612 2.622235 11 H 2.780555 2.105067 3.174828 4.247612 3.167087 12 H 3.399586 2.085740 2.532848 3.748841 3.750248 6 7 8 9 10 6 H 0.000000 7 H 1.780562 0.000000 8 H 3.578382 4.024098 0.000000 9 C 3.385245 2.773593 2.544051 0.000000 10 H 3.747074 3.167087 3.306211 1.094702 0.000000 11 H 3.747074 2.622235 3.306211 1.094702 1.774878 12 H 4.155516 3.750248 2.136477 1.090139 1.772342 11 12 11 H 0.000000 12 H 1.772342 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 Rotational constants (GHZ): 8.9165454 4.1919559 2.9575081 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5868437033 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.50D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595277790 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.09193 -14.35514 -10.26776 -10.21973 -10.20632 Alpha occ. eigenvalues -- -1.04192 -0.95061 -0.74312 -0.71275 -0.57864 Alpha occ. eigenvalues -- -0.52615 -0.48929 -0.47674 -0.42257 -0.42002 Alpha occ. eigenvalues -- -0.41347 -0.39719 -0.38582 -0.26492 -0.25545 Alpha virt. eigenvalues -- -0.00579 0.00264 0.01946 0.02794 0.04263 Alpha virt. eigenvalues -- 0.04489 0.05414 0.06920 0.07263 0.08077 Alpha virt. eigenvalues -- 0.10060 0.11382 0.11505 0.12984 0.14713 Alpha virt. eigenvalues -- 0.16687 0.17030 0.18552 0.20019 0.20703 Alpha virt. eigenvalues -- 0.20837 0.21923 0.24326 0.25234 0.26084 Alpha virt. eigenvalues -- 0.27420 0.27534 0.29318 0.31439 0.36137 Alpha virt. eigenvalues -- 0.37091 0.38762 0.40276 0.44071 0.45083 Alpha virt. eigenvalues -- 0.47566 0.49162 0.50125 0.53205 0.54859 Alpha virt. eigenvalues -- 0.54907 0.57338 0.60323 0.60991 0.61320 Alpha virt. eigenvalues -- 0.64593 0.67318 0.67506 0.67877 0.71281 Alpha virt. eigenvalues -- 0.75057 0.78884 0.79538 0.82646 0.86933 Alpha virt. eigenvalues -- 0.88715 0.93378 0.96606 1.01341 1.04862 Alpha virt. eigenvalues -- 1.07147 1.09622 1.09887 1.13082 1.13823 Alpha virt. eigenvalues -- 1.14348 1.18701 1.22158 1.22955 1.28443 Alpha virt. eigenvalues -- 1.30505 1.35163 1.36033 1.41038 1.43628 Alpha virt. eigenvalues -- 1.44657 1.45914 1.58182 1.61752 1.63822 Alpha virt. eigenvalues -- 1.71150 1.72490 1.77994 1.82609 1.83800 Alpha virt. eigenvalues -- 1.84273 1.90078 1.90314 1.92097 1.95784 Alpha virt. eigenvalues -- 2.01297 2.15000 2.15271 2.16998 2.19016 Alpha virt. eigenvalues -- 2.25258 2.32010 2.32864 2.33565 2.36096 Alpha virt. eigenvalues -- 2.37524 2.42841 2.47118 2.57414 2.59624 Alpha virt. eigenvalues -- 2.62921 2.68743 2.69414 2.73086 2.82058 Alpha virt. eigenvalues -- 2.82379 2.83480 2.99191 3.08654 3.10884 Alpha virt. eigenvalues -- 3.14716 3.24302 3.27976 3.31052 3.32463 Alpha virt. eigenvalues -- 3.34003 3.41626 3.42959 3.49423 3.50997 Alpha virt. eigenvalues -- 3.57299 3.62158 3.67731 3.75982 3.78144 Alpha virt. eigenvalues -- 3.83830 3.92019 3.99978 4.15499 4.22725 Alpha virt. eigenvalues -- 4.22878 4.26239 5.01090 5.03739 5.04868 Alpha virt. eigenvalues -- 5.09584 5.11956 5.19565 5.35121 5.47047 Alpha virt. eigenvalues -- 5.83414 6.06524 6.82314 6.87660 7.03931 Alpha virt. eigenvalues -- 7.24261 7.25754 23.97597 24.06976 24.09493 Alpha virt. eigenvalues -- 35.49846 50.00549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904801 0.258933 -0.046353 -0.008875 0.408464 0.415871 2 N 0.258933 6.481344 0.378366 -0.059348 -0.045560 -0.035255 3 C -0.046353 0.378366 4.697665 0.380981 -0.000122 -0.001858 4 O -0.008875 -0.059348 0.380981 8.200923 0.001364 0.006980 5 H 0.408464 -0.045560 -0.000122 0.001364 0.587599 -0.022715 6 H 0.415871 -0.035255 -0.001858 0.006980 -0.022715 0.488354 7 H 0.408464 -0.045560 -0.000122 0.001364 -0.049097 -0.022715 8 H 0.013077 -0.125239 0.439504 -0.048646 -0.000205 0.001124 9 C -0.056463 0.311264 -0.096226 0.016519 0.000063 0.002850 10 H 0.001147 -0.045254 -0.002211 0.000710 0.009310 -0.000034 11 H 0.001147 -0.045254 -0.002211 0.000710 -0.003823 -0.000034 12 H 0.006526 -0.056332 0.008699 0.001171 0.000021 -0.000316 7 8 9 10 11 12 1 C 0.408464 0.013077 -0.056463 0.001147 0.001147 0.006526 2 N -0.045560 -0.125239 0.311264 -0.045254 -0.045254 -0.056332 3 C -0.000122 0.439504 -0.096226 -0.002211 -0.002211 0.008699 4 O 0.001364 -0.048646 0.016519 0.000710 0.000710 0.001171 5 H -0.049097 -0.000205 0.000063 0.009310 -0.003823 0.000021 6 H -0.022715 0.001124 0.002850 -0.000034 -0.000034 -0.000316 7 H 0.587599 -0.000205 0.000063 -0.003823 0.009310 0.000021 8 H -0.000205 0.642264 -0.002674 0.000131 0.000131 0.014247 9 C 0.000063 -0.002674 4.894395 0.410269 0.410269 0.404298 10 H -0.003823 0.000131 0.410269 0.586869 -0.054632 -0.025462 11 H 0.009310 0.000131 0.410269 -0.054632 0.586869 -0.025462 12 H 0.000021 0.014247 0.404298 -0.025462 -0.025462 0.558743 Mulliken charges: 1 1 C -0.306739 2 N 0.027895 3 C 0.243886 4 O -0.493854 5 H 0.114700 6 H 0.167748 7 H 0.114700 8 H 0.066490 9 C -0.294628 10 H 0.122979 11 H 0.122979 12 H 0.113846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090408 2 N 0.027895 3 C 0.310376 4 O -0.493854 9 C 0.065175 Electronic spatial extent (au): = 763.9315 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1813 Y= -0.0000 Z= 0.1645 Tot= 4.1846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6821 YY= -31.4022 ZZ= -27.4884 XY= 0.0000 XZ= -6.6057 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4912 YY= 1.7887 ZZ= 5.7025 XY= 0.0000 XZ= -6.6057 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.5636 YYY= 0.0000 ZZZ= -118.8199 XYY= -10.7992 XXY= 0.0000 XXZ= -60.2902 XZZ= -18.5504 YZZ= 0.0000 YYZ= -46.2929 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.1392 YYYY= -45.6637 ZZZZ= -533.7102 XXXY= -0.0000 XXXZ= -95.1022 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -55.1891 ZZZY= 0.0000 XXYY= -65.6951 XXZZ= -180.7452 YYZZ= -109.7130 XXYZ= 0.0000 YYXZ= -15.5192 ZZXY= -0.0000 N-N= 1.815868437033D+02 E-N=-9.434885864090D+02 KE= 2.475951285260D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007865 0.000000000 0.000101382 2 7 -0.000020128 -0.000000000 -0.000003033 3 6 0.000135478 -0.000000000 0.000023892 4 8 -0.000048676 0.000000000 0.000029789 5 1 -0.000036381 -0.000155550 -0.000063970 6 1 0.000000237 0.000000000 0.000011506 7 1 -0.000036381 0.000155550 -0.000063970 8 1 -0.000013528 -0.000000000 -0.000008800 9 6 0.000120055 0.000000000 0.000035685 10 1 -0.000065638 -0.000100690 -0.000036007 11 1 -0.000065638 0.000100690 -0.000036007 12 1 0.000022735 0.000000000 0.000009532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155550 RMS 0.000062435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177406 RMS 0.000053855 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01002 0.01048 0.01445 0.02233 0.07415 Eigenvalues --- 0.07497 0.07563 0.07701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.25000 0.25000 0.33152 0.34275 Eigenvalues --- 0.34275 0.34317 0.34317 0.34797 0.35111 Eigenvalues --- 0.37963 0.38424 0.53127 0.971091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.56061191D-07 EMin= 1.00179772D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042167 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74419 0.00001 0.00000 0.00004 0.00004 2.74422 R2 2.06799 -0.00009 0.00000 -0.00025 -0.00025 2.06773 R3 2.05494 -0.00000 0.00000 -0.00001 -0.00001 2.05493 R4 2.06799 -0.00009 0.00000 -0.00025 -0.00025 2.06773 R5 2.56835 0.00009 0.00000 0.00016 0.00016 2.56852 R6 2.73752 -0.00002 0.00000 -0.00006 -0.00006 2.73746 R7 2.29819 -0.00006 0.00000 -0.00006 -0.00006 2.29814 R8 2.08785 -0.00001 0.00000 -0.00002 -0.00002 2.08783 R9 2.06869 -0.00004 0.00000 -0.00011 -0.00011 2.06858 R10 2.06869 -0.00004 0.00000 -0.00011 -0.00011 2.06858 R11 2.06006 0.00001 0.00000 0.00004 0.00004 2.06010 A1 1.92886 0.00011 0.00000 0.00061 0.00061 1.92948 A2 1.89227 -0.00003 0.00000 -0.00002 -0.00002 1.89225 A3 1.92886 0.00011 0.00000 0.00061 0.00061 1.92948 A4 1.90930 -0.00001 0.00000 0.00012 0.00012 1.90942 A5 1.89516 -0.00018 0.00000 -0.00144 -0.00144 1.89371 A6 1.90930 -0.00001 0.00000 0.00012 0.00012 1.90942 A7 2.10293 0.00005 0.00000 0.00018 0.00018 2.10311 A8 2.05647 -0.00003 0.00000 -0.00014 -0.00014 2.05633 A9 2.12378 -0.00001 0.00000 -0.00004 -0.00004 2.12374 A10 2.19479 0.00002 0.00000 0.00010 0.00010 2.19489 A11 1.95632 -0.00003 0.00000 -0.00015 -0.00015 1.95617 A12 2.13208 0.00000 0.00000 0.00005 0.00005 2.13212 A13 1.93656 0.00006 0.00000 0.00027 0.00027 1.93684 A14 1.93656 0.00006 0.00000 0.00027 0.00027 1.93684 A15 1.91418 -0.00003 0.00000 0.00004 0.00004 1.91422 A16 1.89058 -0.00013 0.00000 -0.00120 -0.00120 1.88939 A17 1.89240 0.00002 0.00000 0.00030 0.00030 1.89270 A18 1.89240 0.00002 0.00000 0.00030 0.00030 1.89270 D1 -2.09246 -0.00004 0.00000 -0.00050 -0.00050 -2.09296 D2 1.04914 -0.00004 0.00000 -0.00050 -0.00050 1.04863 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.09246 0.00004 0.00000 0.00050 0.00050 2.09296 D6 -1.04914 0.00004 0.00000 0.00050 0.00050 -1.04863 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.05135 0.00004 0.00000 0.00057 0.00057 -1.05077 D12 1.05135 -0.00004 0.00000 -0.00057 -0.00057 1.05077 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 2.09025 0.00004 0.00000 0.00057 0.00057 2.09082 D15 -2.09025 -0.00004 0.00000 -0.00057 -0.00057 -2.09082 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-4.280543D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4522 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0943 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0943 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3591 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.4486 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2162 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.1048 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0947 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0947 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5158 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 108.4189 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.5158 -DE/DX = 0.0001 ! ! A4 A(5,1,6) 109.3946 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.5845 -DE/DX = -0.0002 ! ! A6 A(6,1,7) 109.3946 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4891 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.8271 -DE/DX = 0.0 ! ! A9 A(3,2,9) 121.6838 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.7521 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.0889 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1589 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.957 -DE/DX = 0.0001 ! ! A14 A(2,9,11) 110.957 -DE/DX = 0.0001 ! ! A15 A(2,9,12) 109.6744 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.3224 -DE/DX = -0.0001 ! ! A17 A(10,9,12) 108.4264 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4264 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -119.8889 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 60.1111 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 119.8889 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) -60.1111 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -60.2377 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 60.2377 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(3,2,9,10) 119.7623 -DE/DX = 0.0 ! ! D15 D(3,2,9,11) -119.7623 -DE/DX = 0.0 ! ! D16 D(3,2,9,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01112788 RMS(Int)= 0.01029240 Iteration 2 RMS(Cart)= 0.00029578 RMS(Int)= 0.01028955 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.01028955 Iteration 1 RMS(Cart)= 0.00483777 RMS(Int)= 0.00447192 Iteration 2 RMS(Cart)= 0.00210508 RMS(Int)= 0.00499101 Iteration 3 RMS(Cart)= 0.00091571 RMS(Int)= 0.00548750 Iteration 4 RMS(Cart)= 0.00039828 RMS(Int)= 0.00574065 Iteration 5 RMS(Cart)= 0.00017322 RMS(Int)= 0.00585669 Iteration 6 RMS(Cart)= 0.00007534 RMS(Int)= 0.00590820 Iteration 7 RMS(Cart)= 0.00003277 RMS(Int)= 0.00593080 Iteration 8 RMS(Cart)= 0.00001425 RMS(Int)= 0.00594066 Iteration 9 RMS(Cart)= 0.00000620 RMS(Int)= 0.00594496 Iteration 10 RMS(Cart)= 0.00000270 RMS(Int)= 0.00594683 Iteration 11 RMS(Cart)= 0.00000117 RMS(Int)= 0.00594764 Iteration 12 RMS(Cart)= 0.00000051 RMS(Int)= 0.00594799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000275 -0.005293 0.000046 2 7 0 0.000755 0.001650 1.452212 3 6 0 1.171958 -0.021494 2.141568 4 8 0 2.283685 0.054358 1.654035 5 1 0 -0.501853 0.886413 -0.387971 6 1 0 1.031149 -0.018178 -0.344196 7 1 0 -0.521201 -0.889536 -0.379466 8 1 0 1.009276 -0.025064 3.234350 9 6 0 -1.280384 0.003866 2.128327 10 1 0 -1.859735 0.895125 1.867066 11 1 0 -1.868125 -0.878847 1.856981 12 1 0 -1.125936 -0.003000 3.207469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452183 0.000000 3 C 2.441415 1.359215 0.000000 4 O 2.820588 2.292440 1.216297 0.000000 5 H 1.094202 2.102782 3.166150 3.552651 0.000000 6 H 1.087430 2.071035 2.489751 2.359456 1.780533 7 H 1.094203 2.102783 3.158465 3.590745 1.776075 8 H 3.388261 2.047889 1.104831 2.031704 4.029332 9 C 2.483615 1.448603 2.452508 3.595843 2.777905 10 H 2.784620 2.105189 3.179104 4.233226 2.632320 11 H 2.774917 2.105189 3.171458 4.260233 3.165857 12 H 3.399217 2.085757 2.533141 3.747260 3.756025 6 7 8 9 10 6 H 0.000000 7 H 1.780534 0.000000 8 H 3.578619 4.018625 0.000000 9 C 3.384825 2.768312 2.542964 0.000000 10 H 3.752467 3.166007 3.308691 1.094646 0.000000 11 H 3.740550 2.610750 3.302352 1.094646 1.774020 12 H 4.155426 3.744029 2.135495 1.090160 1.772504 11 12 11 H 0.000000 12 H 1.772504 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9122194 4.1920051 2.9581079 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5834723943 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.51D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.001007 0.004385 0.000568 Rot= 0.999990 0.000508 0.000120 -0.004503 Ang= 0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594808039 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127564 0.000751156 0.000079000 2 7 -0.000331810 -0.003456161 -0.000326898 3 6 -0.000118790 0.012259394 0.000363605 4 8 0.000208988 -0.005429538 -0.000159385 5 1 0.000157920 -0.000034001 -0.000131949 6 1 -0.000001984 0.000290926 -0.000021408 7 1 -0.000196432 -0.000030392 0.000103393 8 1 0.000110745 -0.003028011 0.000053986 9 6 0.000086447 -0.001449539 0.000077697 10 1 0.000318578 0.000024760 -0.000087630 11 1 -0.000353847 0.000018845 0.000055413 12 1 -0.000007380 0.000082561 -0.000005824 ------------------------------------------------------------------- Cartesian Forces: Max 0.012259394 RMS 0.002383156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079593 RMS 0.001248685 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01002 0.01048 0.01448 0.02251 0.07415 Eigenvalues --- 0.07493 0.07559 0.07697 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22014 0.24993 0.24994 0.33152 0.34275 Eigenvalues --- 0.34275 0.34317 0.34317 0.34797 0.35111 Eigenvalues --- 0.37963 0.38424 0.53127 0.971091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11278621D-03 EMin= 1.00179772D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03436103 RMS(Int)= 0.00252552 Iteration 2 RMS(Cart)= 0.00241032 RMS(Int)= 0.00101480 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00101479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101479 Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00001100 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00001209 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74423 -0.00003 0.00000 -0.00009 -0.00009 2.74414 R2 2.06774 -0.00005 0.00000 -0.00016 -0.00016 2.06759 R3 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 R4 2.06774 0.00008 0.00000 0.00024 0.00024 2.06798 R5 2.56854 0.00024 0.00000 0.00045 0.00045 2.56899 R6 2.73746 -0.00002 0.00000 -0.00006 -0.00006 2.73741 R7 2.29847 -0.00008 0.00000 -0.00009 -0.00009 2.29838 R8 2.08783 0.00005 0.00000 0.00014 0.00014 2.08797 R9 2.06858 -0.00013 0.00000 -0.00037 -0.00037 2.06821 R10 2.06858 0.00016 0.00000 0.00047 0.00047 2.06905 R11 2.06010 -0.00001 0.00000 -0.00002 -0.00002 2.06008 A1 1.92947 0.00021 0.00000 0.00096 0.00096 1.93043 A2 1.89225 0.00003 0.00000 0.00025 0.00025 1.89249 A3 1.92947 -0.00020 0.00000 -0.00095 -0.00095 1.92853 A4 1.90942 -0.00023 0.00000 -0.00202 -0.00202 1.90740 A5 1.89372 -0.00002 0.00000 -0.00023 -0.00023 1.89349 A6 1.90942 0.00021 0.00000 0.00199 0.00199 1.91141 A7 2.10330 -0.00004 0.00000 -0.00058 -0.00135 2.10196 A8 2.05569 0.00010 0.00000 -0.00021 -0.00097 2.05471 A9 2.12395 -0.00007 0.00000 -0.00070 -0.00147 2.12248 A10 2.19351 0.00056 0.00000 0.00475 0.00090 2.19440 A11 1.95500 0.00023 0.00000 0.00536 0.00151 1.95650 A12 2.13087 -0.00012 0.00000 0.00318 -0.00068 2.13019 A13 1.93684 -0.00058 0.00000 -0.00422 -0.00422 1.93262 A14 1.93684 0.00058 0.00000 0.00414 0.00413 1.94097 A15 1.91422 0.00002 0.00000 0.00015 0.00015 1.91437 A16 1.88939 -0.00001 0.00000 -0.00018 -0.00018 1.88921 A17 1.89270 0.00008 0.00000 -0.00061 -0.00061 1.89209 A18 1.89270 -0.00008 0.00000 0.00072 0.00072 1.89341 D1 -2.10465 0.00004 0.00000 -0.03578 -0.03577 -2.14041 D2 1.06032 0.00003 0.00000 0.03574 0.03572 1.09604 D3 -0.01169 -0.00010 0.00000 -0.03753 -0.03751 -0.04920 D4 -3.12991 -0.00011 0.00000 0.03399 0.03398 -3.09593 D5 2.08127 0.00006 0.00000 -0.03550 -0.03549 2.04579 D6 -1.03695 0.00005 0.00000 0.03602 0.03600 -1.00094 D7 0.10472 -0.00508 0.00000 0.00000 0.00001 0.10472 D8 -3.12941 0.00293 0.00000 0.16121 0.16107 -2.96834 D9 -3.06118 -0.00506 0.00000 -0.07436 -0.07430 -3.13548 D10 -0.01212 0.00294 0.00000 0.08685 0.08676 0.07464 D11 -1.06261 -0.00010 0.00000 -0.04003 -0.04001 -1.10262 D12 1.03894 -0.00013 0.00000 -0.04032 -0.04031 0.99863 D13 3.12976 0.00015 0.00000 -0.03672 -0.03670 3.09306 D14 2.10265 -0.00012 0.00000 0.03238 0.03237 2.13502 D15 -2.07898 -0.00014 0.00000 0.03209 0.03207 -2.04691 D16 0.01183 0.00014 0.00000 0.03570 0.03568 0.04751 Item Value Threshold Converged? Maximum Force 0.003521 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.161326 0.001800 NO RMS Displacement 0.034367 0.001200 NO Predicted change in Energy=-5.892797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000008 -0.002482 0.001324 2 7 0 0.000098 0.050447 1.452495 3 6 0 1.170924 0.019009 2.142634 4 8 0 2.284348 0.050754 1.654220 5 1 0 -0.510068 0.870968 -0.415815 6 1 0 1.031634 -0.014071 -0.342368 7 1 0 -0.512250 -0.903746 -0.349204 8 1 0 1.010269 -0.110434 3.228107 9 6 0 -1.280717 0.015347 2.128249 10 1 0 -1.880492 0.892901 1.867505 11 1 0 -1.847877 -0.880707 1.855837 12 1 0 -1.126563 0.012014 3.207438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452135 0.000000 3 C 2.440638 1.359453 0.000000 4 O 2.820126 2.293139 1.216252 0.000000 5 H 1.094120 2.103356 3.177614 3.573032 0.000000 6 H 1.087433 2.071173 2.489122 2.357936 1.779194 7 H 1.094329 2.102166 3.145442 3.570118 1.775966 8 H 3.382959 2.049177 1.104906 2.031348 4.068506 9 C 2.482818 1.448573 2.451685 3.596615 2.792535 10 H 2.796537 2.102043 3.185988 4.254479 2.663099 11 H 2.761372 2.108257 3.163052 4.240702 3.165202 12 H 3.398314 2.085826 2.532252 3.748105 3.774365 6 7 8 9 10 6 H 0.000000 7 H 1.781894 0.000000 8 H 3.571839 3.967942 0.000000 9 C 3.384048 2.751917 2.544430 0.000000 10 H 3.766512 3.164463 3.348794 1.094450 0.000000 11 H 3.724882 2.578107 3.262736 1.094893 1.773946 12 H 4.154469 3.723667 2.140437 1.090148 1.771946 11 12 11 H 0.000000 12 H 1.773153 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9205634 4.1905091 2.9585527 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5903546152 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.56D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000109 0.015219 0.000667 Rot= 0.999998 0.002039 0.000065 0.000632 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594683413 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115207 0.003096903 -0.000221146 2 7 -0.000189850 -0.001735196 0.000037976 3 6 0.000596747 -0.006890161 -0.000592388 4 8 -0.000330305 0.001303071 0.000135885 5 1 0.000074356 -0.000166648 -0.000379964 6 1 -0.000008461 0.000074289 -0.000013967 7 1 -0.000093329 -0.000143785 0.000371062 8 1 -0.000111055 0.004515520 0.000536602 9 6 -0.000023036 0.000063608 0.000114794 10 1 -0.000141603 -0.000118168 0.000183926 11 1 0.000118555 -0.000103253 -0.000178515 12 1 -0.000007226 0.000103819 0.000005734 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890161 RMS 0.001526634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004706603 RMS 0.001000907 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 DE= 1.25D-04 DEPred=-5.89D-04 R=-2.11D-01 Trust test=-2.11D-01 RLast= 2.34D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01002 0.01048 0.01448 0.05304 0.07410 Eigenvalues --- 0.07493 0.07559 0.07709 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16110 Eigenvalues --- 0.22021 0.24884 0.24906 0.33152 0.34271 Eigenvalues --- 0.34275 0.34316 0.34317 0.34797 0.35111 Eigenvalues --- 0.37965 0.38425 0.53122 0.971111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74270651D-05 EMin= 1.00165105D-02 Quartic linear search produced a step of -0.55094. Iteration 1 RMS(Cart)= 0.01947860 RMS(Int)= 0.00084737 Iteration 2 RMS(Cart)= 0.00077444 RMS(Int)= 0.00025044 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025044 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74414 0.00014 0.00005 0.00011 0.00016 2.74430 R2 2.06759 -0.00002 0.00009 -0.00012 -0.00003 2.06755 R3 2.05495 -0.00000 -0.00000 -0.00000 -0.00001 2.05494 R4 2.06798 0.00004 -0.00013 0.00020 0.00006 2.06805 R5 2.56899 0.00020 -0.00025 0.00043 0.00018 2.56918 R6 2.73741 0.00011 0.00003 0.00009 0.00012 2.73753 R7 2.29838 -0.00032 0.00005 -0.00020 -0.00015 2.29823 R8 2.08797 0.00001 -0.00008 0.00010 0.00002 2.08799 R9 2.06821 -0.00006 0.00020 -0.00030 -0.00009 2.06812 R10 2.06905 0.00007 -0.00026 0.00036 0.00010 2.06915 R11 2.06008 0.00000 0.00001 -0.00001 0.00000 2.06009 A1 1.93043 0.00076 -0.00053 0.00286 0.00233 1.93276 A2 1.89249 0.00002 -0.00014 0.00021 0.00007 1.89257 A3 1.92853 -0.00075 0.00052 -0.00283 -0.00231 1.92622 A4 1.90740 -0.00022 0.00111 -0.00142 -0.00030 1.90709 A5 1.89349 -0.00001 0.00013 -0.00019 -0.00006 1.89343 A6 1.91141 0.00020 -0.00110 0.00138 0.00028 1.91169 A7 2.10196 0.00012 0.00074 -0.00032 0.00079 2.10275 A8 2.05471 0.00018 0.00054 -0.00032 0.00058 2.05529 A9 2.12248 -0.00025 0.00081 -0.00105 0.00012 2.12260 A10 2.19440 -0.00004 -0.00049 0.00057 0.00098 2.19538 A11 1.95650 0.00027 -0.00083 0.00063 0.00070 1.95720 A12 2.13019 0.00012 0.00037 -0.00108 0.00019 2.13039 A13 1.93262 0.00043 0.00232 -0.00123 0.00110 1.93372 A14 1.94097 -0.00040 -0.00228 0.00125 -0.00103 1.93995 A15 1.91437 0.00001 -0.00008 0.00011 0.00003 1.91439 A16 1.88921 -0.00002 0.00010 -0.00016 -0.00007 1.88914 A17 1.89209 -0.00017 0.00034 -0.00071 -0.00037 1.89171 A18 1.89341 0.00015 -0.00039 0.00073 0.00034 1.89375 D1 -2.14041 0.00019 0.01970 -0.01159 0.00811 -2.13230 D2 1.09604 -0.00038 -0.01968 0.00832 -0.01137 1.08468 D3 -0.04920 0.00039 0.02067 -0.01149 0.00918 -0.04002 D4 -3.09593 -0.00019 -0.01872 0.00842 -0.01030 -3.10623 D5 2.04579 0.00020 0.01955 -0.01137 0.00818 2.05397 D6 -1.00094 -0.00037 -0.01983 0.00854 -0.01130 -1.01224 D7 0.10472 0.00091 -0.00000 0.00000 -0.00000 0.10472 D8 -2.96834 -0.00471 -0.08874 -0.00192 -0.09067 -3.05900 D9 -3.13548 0.00153 0.04094 -0.02066 0.02027 -3.11521 D10 0.07464 -0.00408 -0.04780 -0.02258 -0.07039 0.00425 D11 -1.10262 0.00034 0.02204 -0.01176 0.01028 -1.09234 D12 0.99863 0.00034 0.02221 -0.01196 0.01025 1.00888 D13 3.09306 0.00027 0.02022 -0.01017 0.01004 3.10310 D14 2.13502 -0.00027 -0.01783 0.00836 -0.00947 2.12554 D15 -2.04691 -0.00027 -0.01767 0.00816 -0.00951 -2.05642 D16 0.04751 -0.00033 -0.01966 0.00994 -0.00972 0.03780 Item Value Threshold Converged? Maximum Force 0.004813 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.104886 0.001800 NO RMS Displacement 0.019472 0.001200 NO Predicted change in Energy=-2.670193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000430 -0.001363 0.000115 2 7 0 0.000445 0.032546 1.451940 3 6 0 1.171406 -0.003055 2.141837 4 8 0 2.285140 0.039618 1.655167 5 1 0 -0.506731 0.878651 -0.407674 6 1 0 1.030974 -0.013659 -0.344208 7 1 0 -0.516937 -0.896608 -0.359588 8 1 0 1.010013 -0.054930 3.233674 9 6 0 -1.280437 0.008286 2.128183 10 1 0 -1.871879 0.892734 1.871935 11 1 0 -1.856360 -0.880993 1.851760 12 1 0 -1.125891 -0.001227 3.207281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452221 0.000000 3 C 2.441347 1.359550 0.000000 4 O 2.822182 2.293727 1.216171 0.000000 5 H 1.094102 2.105062 3.177036 3.571252 0.000000 6 H 1.087430 2.071297 2.490031 2.360778 1.778984 7 H 1.094363 2.100629 3.147391 3.575947 1.775940 8 H 3.388181 2.049745 1.104919 2.031396 4.053579 9 C 2.483382 1.448638 2.451907 3.596953 2.790471 10 H 2.793822 2.102835 3.183844 4.249188 2.657150 11 H 2.765287 2.107637 3.165799 4.247140 3.165894 12 H 3.398908 2.085904 2.532340 3.747780 3.771664 6 7 8 9 10 6 H 0.000000 7 H 1.782095 0.000000 8 H 3.578181 3.993936 0.000000 9 C 3.384645 2.755135 2.544065 0.000000 10 H 3.762897 3.165013 3.325312 1.094401 0.000000 11 H 3.729777 2.585412 3.287576 1.094949 1.773909 12 H 4.155153 3.727612 2.136742 1.090151 1.771669 11 12 11 H 0.000000 12 H 1.773418 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9144073 4.1895413 2.9567123 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5645244492 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.53D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000652 0.009899 0.000241 Rot= 0.999998 0.000456 0.000088 0.001681 Ang= 0.20 deg. B after Tr= 0.000508 -0.005348 -0.000473 Rot= 0.999998 -0.001578 0.000026 0.001049 Ang= -0.22 deg. 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) = -248.595084410 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092124 0.001445729 -0.000034128 2 7 0.000023075 -0.002751124 0.000014330 3 6 0.000317557 0.003553546 0.000302556 4 8 -0.000263177 -0.002156070 -0.000257264 5 1 -0.000012556 -0.000020601 0.000087602 6 1 0.000012590 0.000015147 0.000006573 7 1 0.000016503 -0.000021759 -0.000084801 8 1 -0.000168445 0.000202020 -0.000057582 9 6 -0.000019695 -0.000236712 0.000038264 10 1 -0.000067323 -0.000033114 0.000022747 11 1 0.000066343 -0.000029097 -0.000027199 12 1 0.000003002 0.000032034 -0.000011099 ------------------------------------------------------------------- Cartesian Forces: Max 0.003553546 RMS 0.000872953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002191900 RMS 0.000446853 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 2 out of 61 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 DE= -4.01D-04 DEPred=-2.67D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.5227D-01 3.6458D-01 Trust test= 1.50D+00 RLast= 1.22D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00999 0.01049 0.01298 0.05097 0.07412 Eigenvalues --- 0.07492 0.07562 0.07719 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16283 Eigenvalues --- 0.22043 0.24936 0.24938 0.33154 0.34272 Eigenvalues --- 0.34275 0.34314 0.34317 0.34797 0.35111 Eigenvalues --- 0.37965 0.38424 0.53156 0.970771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.53839307D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01938 -0.01938 Iteration 1 RMS(Cart)= 0.00446216 RMS(Int)= 0.00001965 Iteration 2 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000957 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74430 -0.00001 0.00000 -0.00002 -0.00002 2.74428 R2 2.06755 -0.00004 -0.00000 -0.00014 -0.00014 2.06741 R3 2.05494 0.00001 -0.00000 0.00003 0.00003 2.05498 R4 2.06805 0.00004 0.00000 0.00013 0.00013 2.06818 R5 2.56918 -0.00015 0.00000 -0.00027 -0.00027 2.56891 R6 2.73753 0.00003 0.00000 0.00009 0.00009 2.73762 R7 2.29823 -0.00021 -0.00000 -0.00025 -0.00025 2.29798 R8 2.08799 -0.00004 0.00000 -0.00013 -0.00013 2.08787 R9 2.06812 0.00000 -0.00000 -0.00000 -0.00001 2.06811 R10 2.06915 -0.00000 0.00000 0.00001 0.00001 2.06916 R11 2.06009 -0.00001 0.00000 -0.00004 -0.00003 2.06005 A1 1.93276 -0.00014 0.00005 -0.00088 -0.00083 1.93193 A2 1.89257 -0.00002 0.00000 -0.00012 -0.00012 1.89245 A3 1.92622 0.00014 -0.00004 0.00094 0.00089 1.92711 A4 1.90709 0.00004 -0.00001 -0.00001 -0.00002 1.90708 A5 1.89343 0.00000 -0.00000 0.00002 0.00002 1.89345 A6 1.91169 -0.00003 0.00001 0.00004 0.00005 1.91174 A7 2.10275 -0.00009 0.00002 -0.00058 -0.00060 2.10215 A8 2.05529 0.00013 0.00001 -0.00002 -0.00004 2.05525 A9 2.12260 -0.00002 0.00000 -0.00032 -0.00035 2.12226 A10 2.19538 -0.00020 0.00002 -0.00097 -0.00097 2.19441 A11 1.95720 -0.00007 0.00001 -0.00072 -0.00073 1.95647 A12 2.13039 0.00030 0.00000 0.00167 0.00165 2.13204 A13 1.93372 0.00013 0.00002 0.00087 0.00089 1.93461 A14 1.93995 -0.00013 -0.00002 -0.00087 -0.00089 1.93906 A15 1.91439 -0.00001 0.00000 -0.00003 -0.00003 1.91436 A16 1.88914 -0.00000 -0.00000 -0.00002 -0.00003 1.88911 A17 1.89171 -0.00003 -0.00001 -0.00009 -0.00010 1.89161 A18 1.89375 0.00004 0.00001 0.00015 0.00015 1.89391 D1 -2.13230 0.00016 0.00016 -0.00882 -0.00866 -2.14096 D2 1.08468 -0.00017 -0.00022 0.00490 0.00468 1.08936 D3 -0.04002 0.00012 0.00018 -0.00943 -0.00925 -0.04927 D4 -3.10623 -0.00021 -0.00020 0.00429 0.00409 -3.10214 D5 2.05397 0.00016 0.00016 -0.00889 -0.00873 2.04524 D6 -1.01224 -0.00018 -0.00022 0.00483 0.00461 -1.00763 D7 0.10472 -0.00219 -0.00000 0.00000 -0.00000 0.10472 D8 -3.05900 -0.00037 -0.00176 -0.00055 -0.00230 -3.06131 D9 -3.11521 -0.00184 0.00039 -0.01425 -0.01385 -3.12906 D10 0.00425 -0.00002 -0.00136 -0.01479 -0.01615 -0.01190 D11 -1.09234 0.00020 0.00020 -0.00433 -0.00413 -1.09647 D12 1.00888 0.00020 0.00020 -0.00435 -0.00415 1.00473 D13 3.10310 0.00017 0.00019 -0.00474 -0.00455 3.09856 D14 2.12554 -0.00013 -0.00018 0.00957 0.00939 2.13493 D15 -2.05642 -0.00013 -0.00018 0.00955 0.00936 -2.04706 D16 0.03780 -0.00017 -0.00019 0.00916 0.00897 0.04677 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.020126 0.001800 NO RMS Displacement 0.004463 0.001200 NO Predicted change in Energy=-7.695921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000160 0.000190 0.000348 2 7 0 0.000474 0.038378 1.452057 3 6 0 1.171190 -0.003987 2.141709 4 8 0 2.284492 0.028968 1.653631 5 1 0 -0.507558 0.878647 -0.409228 6 1 0 1.031362 -0.011300 -0.343699 7 1 0 -0.515371 -0.896537 -0.357732 8 1 0 1.008930 -0.049088 3.233650 9 6 0 -1.280333 0.008615 2.128326 10 1 0 -1.875963 0.890593 1.873289 11 1 0 -1.852057 -0.882997 1.850684 12 1 0 -1.125691 -0.001482 3.207387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452211 0.000000 3 C 2.440801 1.359408 0.000000 4 O 2.820250 2.292915 1.216039 0.000000 5 H 1.094025 2.104406 3.178760 3.573917 0.000000 6 H 1.087446 2.071216 2.489349 2.358237 1.778925 7 H 1.094432 2.101309 3.144573 3.569506 1.775948 8 H 3.387467 2.049075 1.104851 2.032145 4.053515 9 C 2.483386 1.448687 2.451591 3.596349 2.791651 10 H 2.796312 2.103503 3.187077 4.254414 2.661307 11 H 2.762840 2.107062 3.161863 4.240466 3.165164 12 H 3.398813 2.085911 2.532062 3.747591 3.773144 6 7 8 9 10 6 H 0.000000 7 H 1.782196 0.000000 8 H 3.577619 3.992454 0.000000 9 C 3.384559 2.754080 2.542792 0.000000 10 H 3.765765 3.165834 3.325085 1.094397 0.000000 11 H 3.726832 2.581476 3.285307 1.094955 1.773895 12 H 4.154900 3.726083 2.135313 1.090132 1.771588 11 12 11 H 0.000000 12 H 1.773505 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9162608 4.1918717 2.9580384 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5886185764 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.53D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000766 0.001651 -0.000300 Rot= 0.999999 -0.000317 -0.000099 0.001193 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595096267 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070393 0.001519163 -0.000084662 2 7 -0.000206234 -0.002890220 -0.000011001 3 6 0.000174080 0.003644249 0.000160941 4 8 0.000010317 -0.002065873 -0.000076835 5 1 -0.000048336 -0.000026152 0.000049131 6 1 -0.000009806 -0.000015620 0.000005651 7 1 0.000043684 -0.000024734 -0.000041404 8 1 0.000005248 0.000056816 0.000002985 9 6 -0.000040577 -0.000163746 -0.000011404 10 1 0.000000010 -0.000037149 -0.000024602 11 1 0.000001651 -0.000031582 0.000028301 12 1 -0.000000430 0.000034847 0.000002897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003644249 RMS 0.000887780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002120721 RMS 0.000423444 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 2 out of 61 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= -1.19D-05 DEPred=-7.70D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 4.2426D-01 9.8315D-02 Trust test= 1.54D+00 RLast= 3.28D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00446 0.01019 0.01165 0.05293 0.07414 Eigenvalues --- 0.07493 0.07579 0.07762 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16232 0.16716 Eigenvalues --- 0.23289 0.24915 0.25214 0.33167 0.34275 Eigenvalues --- 0.34280 0.34317 0.34325 0.34798 0.35118 Eigenvalues --- 0.37990 0.38419 0.54348 0.973481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.58351688D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.76015 -1.76768 0.00753 Iteration 1 RMS(Cart)= 0.00811770 RMS(Int)= 0.00005860 Iteration 2 RMS(Cart)= 0.00007189 RMS(Int)= 0.00003256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003256 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74428 0.00003 -0.00003 0.00023 0.00020 2.74448 R2 2.06741 -0.00002 -0.00025 0.00007 -0.00019 2.06722 R3 2.05498 -0.00001 0.00005 -0.00011 -0.00005 2.05492 R4 2.06818 0.00001 0.00023 -0.00007 0.00016 2.06834 R5 2.56891 0.00016 -0.00047 0.00104 0.00057 2.56948 R6 2.73762 0.00004 0.00016 0.00010 0.00026 2.73788 R7 2.29798 -0.00002 -0.00044 0.00027 -0.00017 2.29781 R8 2.08787 0.00000 -0.00023 0.00018 -0.00005 2.08782 R9 2.06811 -0.00002 -0.00001 -0.00018 -0.00019 2.06792 R10 2.06916 0.00002 0.00002 0.00014 0.00016 2.06932 R11 2.06005 0.00000 -0.00006 0.00006 -0.00000 2.06005 A1 1.93193 -0.00007 -0.00149 0.00051 -0.00097 1.93096 A2 1.89245 -0.00000 -0.00021 0.00018 -0.00003 1.89242 A3 1.92711 0.00006 0.00159 -0.00070 0.00090 1.92801 A4 1.90708 0.00005 -0.00002 0.00065 0.00063 1.90771 A5 1.89345 0.00000 0.00004 -0.00007 -0.00003 1.89343 A6 1.91174 -0.00004 0.00008 -0.00058 -0.00050 1.91124 A7 2.10215 0.00001 -0.00106 0.00062 -0.00056 2.10159 A8 2.05525 0.00004 -0.00007 -0.00057 -0.00077 2.05449 A9 2.12226 -0.00002 -0.00061 0.00000 -0.00073 2.12152 A10 2.19441 0.00009 -0.00172 0.00211 0.00040 2.19481 A11 1.95647 -0.00002 -0.00129 0.00067 -0.00061 1.95587 A12 2.13204 -0.00003 0.00290 -0.00273 0.00018 2.13222 A13 1.93461 -0.00001 0.00156 -0.00132 0.00024 1.93485 A14 1.93906 0.00001 -0.00155 0.00138 -0.00017 1.93889 A15 1.91436 -0.00000 -0.00005 0.00004 -0.00001 1.91435 A16 1.88911 -0.00000 -0.00004 -0.00001 -0.00005 1.88907 A17 1.89161 0.00000 -0.00017 0.00006 -0.00011 1.89150 A18 1.89391 -0.00000 0.00027 -0.00017 0.00009 1.89400 D1 -2.14096 0.00015 -0.01530 -0.00364 -0.01894 -2.15990 D2 1.08936 -0.00022 0.00832 -0.00438 0.00395 1.09330 D3 -0.04927 0.00016 -0.01636 -0.00242 -0.01877 -0.06804 D4 -3.10214 -0.00020 0.00727 -0.00316 0.00412 -3.09802 D5 2.04524 0.00015 -0.01543 -0.00344 -0.01886 2.02638 D6 -1.00763 -0.00021 0.00820 -0.00417 0.00403 -1.00361 D7 0.10472 -0.00212 -0.00000 0.00000 -0.00000 0.10472 D8 -3.06131 -0.00025 -0.00337 0.00221 -0.00116 -3.06247 D9 -3.12906 -0.00174 -0.02453 0.00074 -0.02379 3.13034 D10 -0.01190 0.00014 -0.02790 0.00295 -0.02495 -0.03685 D11 -1.09647 0.00022 -0.00734 0.00414 -0.00321 -1.09967 D12 1.00473 0.00022 -0.00739 0.00417 -0.00322 1.00151 D13 3.09856 0.00022 -0.00808 0.00486 -0.00322 3.09534 D14 2.13493 -0.00015 0.01659 0.00335 0.01995 2.15488 D15 -2.04706 -0.00015 0.01655 0.00339 0.01994 -2.02712 D16 0.04677 -0.00015 0.01586 0.00408 0.01994 0.06671 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.036797 0.001800 NO RMS Displacement 0.008119 0.001200 NO Predicted change in Energy=-7.946441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000248 0.003801 0.000455 2 7 0 0.000667 0.048526 1.452081 3 6 0 1.171248 -0.006383 2.141669 4 8 0 2.284808 0.009495 1.653551 5 1 0 -0.512846 0.877823 -0.411861 6 1 0 1.031189 -0.003626 -0.343869 7 1 0 -0.510484 -0.897164 -0.354356 8 1 0 1.008209 -0.043221 3.233778 9 6 0 -1.280136 0.009516 2.128186 10 1 0 -1.882955 0.886069 1.871763 11 1 0 -1.844484 -0.887251 1.851732 12 1 0 -1.125653 0.002416 3.207292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452315 0.000000 3 C 2.440760 1.359709 0.000000 4 O 2.820327 2.293341 1.215947 0.000000 5 H 1.093927 2.103737 3.184103 3.584242 0.000000 6 H 1.087418 2.071263 2.489483 2.358267 1.779219 7 H 1.094518 2.102099 3.138767 3.559127 1.775921 8 H 3.387267 2.048903 1.104826 2.032142 4.056183 9 C 2.483019 1.448826 2.451472 3.596401 2.791869 10 H 2.797281 2.103721 3.193349 4.264534 2.663120 11 H 2.760871 2.107127 3.155096 4.230187 3.164270 12 H 3.398580 2.086023 2.532071 3.747720 3.773611 6 7 8 9 10 6 H 0.000000 7 H 1.781931 0.000000 8 H 3.577941 3.988779 0.000000 9 C 3.384295 2.752716 2.541975 0.000000 10 H 3.767336 3.165313 3.328287 1.094298 0.000000 11 H 3.724373 2.578076 3.280289 1.095037 1.773850 12 H 4.154847 3.724649 2.134514 1.090131 1.771436 11 12 11 H 0.000000 12 H 1.773631 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9173057 4.1914849 2.9580695 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5851719180 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.54D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000050 0.003523 -0.000046 Rot= 0.999997 -0.000673 -0.000012 0.002220 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595105431 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075103 0.001523962 -0.000070737 2 7 -0.000132052 -0.003070990 -0.000013692 3 6 0.000014288 0.003462323 0.000161864 4 8 -0.000017045 -0.001796322 -0.000113123 5 1 -0.000050175 -0.000035415 0.000040506 6 1 0.000005525 -0.000016259 -0.000011320 7 1 0.000058816 -0.000041055 -0.000029078 8 1 0.000047306 -0.000048641 0.000028937 9 6 -0.000019933 0.000042359 0.000006881 10 1 0.000029997 -0.000026008 -0.000057240 11 1 -0.000007474 -0.000033061 0.000051793 12 1 -0.000004356 0.000039109 0.000005208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462323 RMS 0.000867074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001903929 RMS 0.000378775 Search for a local minimum. Step number 5 out of a maximum of 55 on scan point 2 out of 61 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 5 DE= -9.16D-06 DEPred=-7.95D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 4.2426D-01 1.7836D-01 Trust test= 1.15D+00 RLast= 5.95D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00321 0.01022 0.01471 0.05155 0.07414 Eigenvalues --- 0.07494 0.07586 0.07796 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16010 0.16263 0.17028 Eigenvalues --- 0.23218 0.24861 0.25137 0.33177 0.34275 Eigenvalues --- 0.34277 0.34317 0.34326 0.34799 0.35118 Eigenvalues --- 0.37994 0.38419 0.54354 0.973521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.74359958D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25898 -0.14908 -0.10110 -0.00880 Iteration 1 RMS(Cart)= 0.00362451 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000977 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000977 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74448 0.00003 0.00005 0.00004 0.00009 2.74457 R2 2.06722 -0.00002 -0.00006 -0.00005 -0.00011 2.06711 R3 2.05492 0.00001 -0.00001 0.00004 0.00003 2.05495 R4 2.06834 0.00002 0.00006 0.00004 0.00009 2.06843 R5 2.56948 0.00001 0.00012 -0.00007 0.00005 2.56953 R6 2.73788 0.00000 0.00008 -0.00002 0.00006 2.73795 R7 2.29781 0.00001 -0.00007 0.00001 -0.00007 2.29774 R8 2.08782 0.00002 -0.00003 0.00007 0.00005 2.08786 R9 2.06792 -0.00002 -0.00005 -0.00005 -0.00010 2.06782 R10 2.06932 0.00002 0.00004 0.00004 0.00008 2.06940 R11 2.06005 0.00000 -0.00000 0.00001 0.00001 2.06005 A1 1.93096 -0.00005 -0.00032 -0.00014 -0.00047 1.93049 A2 1.89242 0.00001 -0.00002 0.00009 0.00007 1.89249 A3 1.92801 0.00004 0.00031 0.00008 0.00039 1.92839 A4 1.90771 0.00004 0.00016 0.00026 0.00042 1.90812 A5 1.89343 0.00001 -0.00001 0.00005 0.00004 1.89347 A6 1.91124 -0.00005 -0.00012 -0.00033 -0.00045 1.91079 A7 2.10159 -0.00002 -0.00020 0.00005 -0.00019 2.10140 A8 2.05449 0.00009 -0.00020 0.00010 -0.00013 2.05435 A9 2.12152 -0.00003 -0.00023 0.00006 -0.00020 2.12133 A10 2.19481 -0.00003 0.00001 -0.00033 -0.00033 2.19448 A11 1.95587 0.00009 -0.00023 0.00050 0.00026 1.95613 A12 2.13222 -0.00002 0.00023 -0.00014 0.00008 2.13229 A13 1.93485 -0.00008 0.00017 -0.00053 -0.00036 1.93450 A14 1.93889 0.00005 -0.00015 0.00034 0.00019 1.93908 A15 1.91435 0.00001 -0.00001 0.00008 0.00007 1.91442 A16 1.88907 0.00001 -0.00002 0.00007 0.00006 1.88912 A17 1.89150 0.00002 -0.00004 0.00007 0.00003 1.89153 A18 1.89400 -0.00002 0.00004 -0.00003 0.00001 1.89401 D1 -2.15990 0.00017 -0.00579 -0.00203 -0.00782 -2.16772 D2 1.09330 -0.00026 0.00144 -0.00418 -0.00275 1.09056 D3 -0.06804 0.00019 -0.00580 -0.00175 -0.00755 -0.07559 D4 -3.09802 -0.00023 0.00142 -0.00390 -0.00247 -3.10050 D5 2.02638 0.00017 -0.00577 -0.00205 -0.00783 2.01855 D6 -1.00361 -0.00026 0.00145 -0.00420 -0.00275 -1.00636 D7 0.10472 -0.00190 -0.00000 0.00000 0.00000 0.10472 D8 -3.06247 -0.00018 -0.00135 0.00164 0.00029 -3.06218 D9 3.13034 -0.00145 -0.00750 0.00223 -0.00527 3.12507 D10 -0.03685 0.00027 -0.00886 0.00388 -0.00498 -0.04182 D11 -1.09967 0.00026 -0.00119 0.00436 0.00317 -1.09651 D12 1.00151 0.00025 -0.00120 0.00433 0.00313 1.00464 D13 3.09534 0.00027 -0.00124 0.00456 0.00331 3.09865 D14 2.15488 -0.00018 0.00611 0.00219 0.00830 2.16318 D15 -2.02712 -0.00018 0.00611 0.00216 0.00826 -2.01885 D16 0.06671 -0.00016 0.00606 0.00238 0.00845 0.07515 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.011669 0.001800 NO RMS Displacement 0.003624 0.001200 NO Predicted change in Energy=-1.358270D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000197 0.005211 0.000520 2 7 0 0.000708 0.050658 1.452174 3 6 0 1.171148 -0.008236 2.141726 4 8 0 2.284532 0.003321 1.653173 5 1 0 -0.516515 0.877028 -0.411669 6 1 0 1.031211 0.001592 -0.343995 7 1 0 -0.506695 -0.897957 -0.354200 8 1 0 1.008321 -0.044250 3.233918 9 6 0 -1.280134 0.010195 2.128190 10 1 0 -1.885100 0.884255 1.868558 11 1 0 -1.842052 -0.889048 1.854672 12 1 0 -1.125914 0.007232 3.207355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452365 0.000000 3 C 2.440695 1.359735 0.000000 4 O 2.819797 2.293140 1.215912 0.000000 5 H 1.093868 2.103406 3.186177 3.587869 0.000000 6 H 1.087432 2.071368 2.489676 2.357858 1.779445 7 H 1.094567 2.102454 3.136304 3.554264 1.775942 8 H 3.387392 2.049123 1.104850 2.032174 4.057608 9 C 2.482991 1.448859 2.451388 3.596183 2.790232 10 H 2.795557 2.103457 3.195592 4.267114 2.659420 11 H 2.762247 2.107325 3.152396 4.226774 3.164234 12 H 3.398681 2.086103 2.532251 3.747884 3.771638 6 7 8 9 10 6 H 0.000000 7 H 1.781698 0.000000 8 H 3.578280 3.987315 0.000000 9 C 3.384389 2.754125 2.542170 0.000000 10 H 3.765549 3.164953 3.331398 1.094245 0.000000 11 H 3.725992 2.581158 3.277290 1.095080 1.773880 12 H 4.155155 3.726590 2.135021 1.090134 1.771415 11 12 11 H 0.000000 12 H 1.773675 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9173386 4.1921042 2.9584429 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5889954334 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.55D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000230 0.001065 -0.000052 Rot= 1.000000 -0.000269 -0.000021 0.000746 Ang= -0.09 deg. 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) = -248.595107527 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081539 0.001479731 -0.000055686 2 7 -0.000161216 -0.003074256 0.000020497 3 6 0.000003912 0.003367667 0.000106948 4 8 0.000056891 -0.001727764 -0.000080822 5 1 -0.000043317 -0.000028293 0.000026573 6 1 -0.000006685 -0.000000864 -0.000000088 7 1 0.000045632 -0.000033401 -0.000015963 8 1 0.000034813 -0.000034294 0.000007039 9 6 -0.000016307 0.000059434 -0.000010867 10 1 0.000022522 -0.000019873 -0.000044525 11 1 -0.000018842 -0.000023363 0.000046758 12 1 0.000001058 0.000035277 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367667 RMS 0.000850569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840674 RMS 0.000366033 Search for a local minimum. Step number 6 out of a maximum of 55 on scan point 2 out of 61 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 5 6 DE= -2.10D-06 DEPred=-1.36D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 4.2426D-01 6.6665D-02 Trust test= 1.54D+00 RLast= 2.22D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 -1 0 Eigenvalues --- 0.00160 0.01030 0.01313 0.05130 0.07416 Eigenvalues --- 0.07494 0.07590 0.07760 0.15846 0.16000 Eigenvalues --- 0.16000 0.16002 0.16011 0.16102 0.16967 Eigenvalues --- 0.24244 0.24854 0.25716 0.33197 0.34237 Eigenvalues --- 0.34276 0.34317 0.34333 0.34800 0.35146 Eigenvalues --- 0.38036 0.38418 0.54466 0.978881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.03112500D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.82239 -2.00000 -0.14169 0.33677 -0.01747 Iteration 1 RMS(Cart)= 0.01007096 RMS(Int)= 0.00005672 Iteration 2 RMS(Cart)= 0.00005714 RMS(Int)= 0.00001563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001563 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74457 0.00000 0.00015 -0.00011 0.00004 2.74461 R2 2.06711 -0.00001 -0.00012 -0.00014 -0.00026 2.06685 R3 2.05495 -0.00001 0.00005 -0.00009 -0.00004 2.05491 R4 2.06843 0.00001 0.00010 0.00014 0.00024 2.06868 R5 2.56953 0.00003 0.00008 0.00001 0.00009 2.56962 R6 2.73795 0.00000 0.00004 0.00010 0.00014 2.73809 R7 2.29774 0.00007 -0.00001 0.00008 0.00006 2.29780 R8 2.08786 0.00000 0.00013 -0.00016 -0.00003 2.08784 R9 2.06782 -0.00002 -0.00015 -0.00009 -0.00024 2.06758 R10 2.06940 0.00002 0.00012 0.00012 0.00024 2.06964 R11 2.06005 -0.00000 0.00002 -0.00004 -0.00002 2.06003 A1 1.93049 -0.00003 -0.00037 -0.00082 -0.00119 1.92930 A2 1.89249 0.00000 0.00017 -0.00011 0.00006 1.89255 A3 1.92839 0.00002 0.00022 0.00072 0.00094 1.92933 A4 1.90812 0.00003 0.00065 0.00042 0.00106 1.90919 A5 1.89347 0.00001 0.00008 0.00008 0.00016 1.89363 A6 1.91079 -0.00003 -0.00075 -0.00028 -0.00102 1.90977 A7 2.10140 -0.00001 -0.00004 -0.00012 -0.00010 2.10130 A8 2.05435 0.00007 -0.00008 -0.00029 -0.00032 2.05404 A9 2.12133 -0.00002 -0.00012 -0.00010 -0.00017 2.12116 A10 2.19448 0.00007 -0.00035 0.00062 0.00025 2.19473 A11 1.95613 0.00002 0.00083 -0.00077 0.00004 1.95617 A12 2.13229 -0.00005 -0.00042 0.00015 -0.00029 2.13201 A13 1.93450 -0.00007 -0.00096 -0.00025 -0.00122 1.93328 A14 1.93908 0.00007 0.00065 0.00054 0.00119 1.94028 A15 1.91442 -0.00000 0.00014 -0.00022 -0.00008 1.91434 A16 1.88912 0.00000 0.00012 -0.00005 0.00007 1.88920 A17 1.89153 0.00002 0.00010 -0.00010 0.00000 1.89154 A18 1.89401 -0.00002 -0.00004 0.00007 0.00003 1.89404 D1 -2.16772 0.00018 -0.00798 -0.01094 -0.01892 -2.18664 D2 1.09056 -0.00026 -0.00740 -0.00610 -0.01350 1.07706 D3 -0.07559 0.00019 -0.00730 -0.01099 -0.01830 -0.09389 D4 -3.10050 -0.00024 -0.00672 -0.00616 -0.01288 -3.11338 D5 2.01855 0.00018 -0.00798 -0.01097 -0.01895 1.99960 D6 -1.00636 -0.00026 -0.00740 -0.00613 -0.01353 -1.01989 D7 0.10472 -0.00184 0.00000 0.00000 0.00000 0.10472 D8 -3.06218 -0.00019 -0.00011 0.00019 0.00008 -3.06210 D9 3.12507 -0.00139 -0.00060 -0.00504 -0.00564 3.11943 D10 -0.04182 0.00026 -0.00071 -0.00485 -0.00557 -0.04739 D11 -1.09651 0.00025 0.00784 0.00515 0.01299 -1.08351 D12 1.00464 0.00025 0.00778 0.00528 0.01306 1.01771 D13 3.09865 0.00027 0.00823 0.00557 0.01381 3.11246 D14 2.16318 -0.00019 0.00842 0.01005 0.01847 2.18165 D15 -2.01885 -0.00019 0.00837 0.01018 0.01854 -2.00031 D16 0.07515 -0.00017 0.00882 0.01047 0.01929 0.09444 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.030089 0.001800 NO RMS Displacement 0.010071 0.001200 NO Predicted change in Energy=-2.139150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000224 0.008225 0.000572 2 7 0 0.000946 0.052403 1.452285 3 6 0 1.171113 -0.014200 2.141697 4 8 0 2.284653 -0.008986 1.653306 5 1 0 -0.528106 0.874020 -0.409284 6 1 0 1.030918 0.017514 -0.344571 7 1 0 -0.495142 -0.900899 -0.355671 8 1 0 1.008217 -0.050262 3.233862 9 6 0 -1.280091 0.012155 2.128104 10 1 0 -1.888596 0.880459 1.858173 11 1 0 -1.837991 -0.892731 1.864658 12 1 0 -1.126384 0.022301 3.207289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452386 0.000000 3 C 2.440686 1.359785 0.000000 4 O 2.820016 2.293359 1.215946 0.000000 5 H 1.093728 2.102472 3.191204 3.597998 0.000000 6 H 1.087411 2.071413 2.490419 2.358827 1.779984 7 H 1.094696 2.103234 3.130413 3.543834 1.776034 8 H 3.387409 2.049183 1.104835 2.032031 4.060431 9 C 2.482835 1.448933 2.451383 3.596287 2.783277 10 H 2.788803 2.102567 3.200409 4.271895 2.644303 11 H 2.768380 2.108321 3.146946 4.221595 3.163545 12 H 3.398745 2.086100 2.532846 3.748468 3.763371 6 7 8 9 10 6 H 0.000000 7 H 1.781141 0.000000 8 H 3.579147 3.983518 0.000000 9 C 3.384511 2.760245 2.542234 0.000000 10 H 3.757701 3.164815 3.339205 1.094117 0.000000 11 H 3.733614 2.594835 3.268849 1.095205 1.773923 12 H 4.155680 3.734360 2.135999 1.090123 1.771303 11 12 11 H 0.000000 12 H 1.773788 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9177846 4.1916717 2.9583653 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5851824691 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.55D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000106 0.001658 0.000032 Rot= 0.999999 -0.000628 0.000009 0.001553 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595111132 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094137 0.001336154 -0.000024012 2 7 -0.000160499 -0.003010986 0.000005471 3 6 0.000063219 0.003292469 0.000131694 4 8 -0.000034651 -0.001674159 -0.000108438 5 1 -0.000014818 -0.000005579 -0.000013516 6 1 0.000001457 0.000022684 -0.000008390 7 1 0.000014010 -0.000000744 -0.000000117 8 1 0.000012152 -0.000004627 0.000016373 9 6 0.000025432 0.000031243 0.000002157 10 1 0.000009310 0.000002880 -0.000006616 11 1 -0.000004847 0.000005896 0.000000491 12 1 -0.000004903 0.000004770 0.000004904 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292469 RMS 0.000826095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001785522 RMS 0.000353879 Search for a local minimum. Step number 7 out of a maximum of 55 on scan point 2 out of 61 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 5 6 7 DE= -3.60D-06 DEPred=-2.14D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-02 DXNew= 4.2426D-01 1.7079D-01 Trust test= 1.69D+00 RLast= 5.69D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 -1 0 Eigenvalues --- 0.00147 0.00857 0.01066 0.05133 0.07415 Eigenvalues --- 0.07495 0.07585 0.07768 0.15796 0.16000 Eigenvalues --- 0.16000 0.16005 0.16020 0.16139 0.17101 Eigenvalues --- 0.24019 0.24850 0.25421 0.33202 0.34245 Eigenvalues --- 0.34276 0.34317 0.34335 0.34800 0.35139 Eigenvalues --- 0.38037 0.38438 0.54506 0.975191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.03145711D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.47897 -1.30938 0.83041 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00225358 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74461 0.00000 -0.00006 0.00007 0.00001 2.74462 R2 2.06685 0.00001 -0.00003 0.00003 -0.00000 2.06685 R3 2.05491 0.00000 -0.00004 0.00006 0.00002 2.05493 R4 2.06868 -0.00001 0.00004 -0.00003 0.00001 2.06868 R5 2.56962 -0.00002 0.00000 -0.00010 -0.00010 2.56952 R6 2.73809 -0.00002 0.00002 -0.00009 -0.00008 2.73801 R7 2.29780 0.00000 0.00009 -0.00007 0.00001 2.29782 R8 2.08784 0.00001 -0.00005 0.00011 0.00006 2.08790 R9 2.06758 -0.00000 -0.00003 0.00000 -0.00003 2.06755 R10 2.06964 -0.00000 0.00005 -0.00003 0.00001 2.06965 R11 2.06003 0.00000 -0.00001 0.00003 0.00001 2.06005 A1 1.92930 0.00001 -0.00018 0.00012 -0.00007 1.92923 A2 1.89255 0.00001 -0.00003 0.00010 0.00007 1.89262 A3 1.92933 0.00000 0.00013 0.00004 0.00016 1.92949 A4 1.90919 -0.00001 0.00016 -0.00016 0.00000 1.90919 A5 1.89363 -0.00001 0.00004 -0.00009 -0.00005 1.89358 A6 1.90977 -0.00000 -0.00011 -0.00000 -0.00012 1.90965 A7 2.10130 -0.00002 0.00011 -0.00002 0.00010 2.10140 A8 2.05404 0.00010 -0.00004 0.00009 0.00006 2.05410 A9 2.12116 -0.00003 0.00009 -0.00006 0.00003 2.12119 A10 2.19473 -0.00001 0.00039 -0.00057 -0.00018 2.19455 A11 1.95617 0.00004 -0.00020 0.00042 0.00022 1.95639 A12 2.13201 0.00001 -0.00020 0.00015 -0.00005 2.13196 A13 1.93328 -0.00002 -0.00028 -0.00013 -0.00042 1.93286 A14 1.94028 0.00001 0.00041 -0.00014 0.00027 1.94055 A15 1.91434 0.00001 -0.00010 0.00021 0.00011 1.91445 A16 1.88920 0.00000 -0.00001 0.00000 -0.00001 1.88918 A17 1.89154 0.00000 -0.00003 0.00000 -0.00002 1.89152 A18 1.89404 -0.00000 0.00001 0.00006 0.00006 1.89411 D1 -2.18664 0.00019 -0.00257 -0.00090 -0.00347 -2.19011 D2 1.07706 -0.00022 -0.00418 -0.00102 -0.00520 1.07185 D3 -0.09389 0.00019 -0.00250 -0.00096 -0.00346 -0.09734 D4 -3.11338 -0.00023 -0.00411 -0.00108 -0.00519 -3.11857 D5 1.99960 0.00019 -0.00258 -0.00088 -0.00346 1.99614 D6 -1.01989 -0.00022 -0.00420 -0.00100 -0.00520 -1.02509 D7 0.10472 -0.00179 0.00000 0.00000 -0.00000 0.10472 D8 -3.06210 -0.00022 -0.00020 0.00004 -0.00016 -3.06226 D9 3.11943 -0.00135 0.00167 0.00013 0.00181 3.12124 D10 -0.04739 0.00022 0.00147 0.00018 0.00164 -0.04575 D11 -1.08351 0.00021 0.00359 -0.00079 0.00280 -1.08071 D12 1.01771 0.00020 0.00366 -0.00097 0.00269 1.02040 D13 3.11246 0.00022 0.00386 -0.00084 0.00302 3.11548 D14 2.18165 -0.00021 0.00195 -0.00091 0.00104 2.18270 D15 -2.00031 -0.00022 0.00202 -0.00109 0.00093 -1.99938 D16 0.09444 -0.00020 0.00222 -0.00097 0.00126 0.09570 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007673 0.001800 NO RMS Displacement 0.002254 0.001200 NO Predicted change in Energy=-2.296608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000214 0.008313 0.000583 2 7 0 0.000979 0.051403 1.452336 3 6 0 1.171056 -0.015535 2.141764 4 8 0 2.284554 -0.009779 1.653266 5 1 0 -0.531282 0.872529 -0.408487 6 1 0 1.030830 0.021575 -0.344753 7 1 0 -0.491866 -0.902274 -0.356454 8 1 0 1.008321 -0.052277 3.233963 9 6 0 -1.280068 0.012690 2.128140 10 1 0 -1.887969 0.880834 1.856407 11 1 0 -1.838487 -0.892357 1.866320 12 1 0 -1.126541 0.024878 3.207336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452393 0.000000 3 C 2.440717 1.359733 0.000000 4 O 2.819903 2.293215 1.215953 0.000000 5 H 1.093727 2.102429 3.192240 3.599753 0.000000 6 H 1.087421 2.071476 2.490745 2.359001 1.779994 7 H 1.094700 2.103359 3.129331 3.541756 1.776003 8 H 3.387560 2.049313 1.104867 2.032039 4.061168 9 C 2.482850 1.448892 2.451324 3.596184 2.781093 10 H 2.787291 2.102226 3.200397 4.271348 2.640153 11 H 2.769734 2.108482 3.146750 4.221825 3.162017 12 H 3.398846 2.086152 2.532988 3.748587 3.761252 6 7 8 9 10 6 H 0.000000 7 H 1.781077 0.000000 8 H 3.579549 3.982983 0.000000 9 C 3.384602 2.762541 2.542398 0.000000 10 H 3.755372 3.166281 3.340188 1.094102 0.000000 11 H 3.735920 2.598887 3.268103 1.095213 1.773909 12 H 4.155911 3.736713 2.136422 1.090129 1.771283 11 12 11 H 0.000000 12 H 1.773841 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9175216 4.1919650 2.9584586 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5868215055 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.55D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000042 -0.000243 0.000029 Rot= 1.000000 -0.000054 -0.000002 0.000134 Ang= -0.02 deg. 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) = -248.595111488 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105199 0.001325325 -0.000028025 2 7 -0.000181731 -0.002972472 0.000011851 3 6 0.000108319 0.003333822 0.000116731 4 8 -0.000011362 -0.001708643 -0.000093551 5 1 -0.000008685 -0.000002752 0.000006669 6 1 -0.000003686 0.000010000 0.000003224 7 1 0.000005670 -0.000004958 -0.000001822 8 1 -0.000003106 0.000000650 -0.000008468 9 6 -0.000000317 0.000017609 -0.000008959 10 1 -0.000010545 0.000005162 0.000010522 11 1 -0.000002317 0.000004849 -0.000004417 12 1 0.000002561 -0.000008591 -0.000003757 ------------------------------------------------------------------- Cartesian Forces: Max 0.003333822 RMS 0.000828425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001809554 RMS 0.000358550 Search for a local minimum. Step number 8 out of a maximum of 55 on scan point 2 out of 61 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 5 6 7 8 DE= -3.57D-07 DEPred=-2.30D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.23D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00134 0.00530 0.01131 0.05125 0.07428 Eigenvalues --- 0.07495 0.07612 0.07780 0.15860 0.15990 Eigenvalues --- 0.16000 0.16004 0.16128 0.16174 0.17613 Eigenvalues --- 0.24308 0.24934 0.25618 0.33248 0.34241 Eigenvalues --- 0.34282 0.34318 0.34356 0.34809 0.35148 Eigenvalues --- 0.38149 0.38503 0.54602 0.975201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.28358279D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.39683 -0.40210 0.00527 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101425 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74462 -0.00002 0.00001 -0.00006 -0.00005 2.74457 R2 2.06685 -0.00000 0.00000 -0.00001 -0.00001 2.06684 R3 2.05493 -0.00000 0.00001 -0.00002 -0.00001 2.05492 R4 2.06868 0.00000 0.00000 0.00001 0.00001 2.06869 R5 2.56952 0.00001 -0.00004 0.00004 -0.00000 2.56952 R6 2.73801 0.00001 -0.00003 0.00004 0.00000 2.73801 R7 2.29782 0.00002 0.00001 0.00002 0.00002 2.29784 R8 2.08790 -0.00001 0.00002 -0.00004 -0.00001 2.08788 R9 2.06755 0.00001 -0.00001 0.00003 0.00002 2.06757 R10 2.06965 -0.00000 0.00000 -0.00000 0.00000 2.06965 R11 2.06005 -0.00000 0.00001 -0.00001 -0.00001 2.06004 A1 1.92923 -0.00001 -0.00002 -0.00012 -0.00014 1.92909 A2 1.89262 -0.00000 0.00003 -0.00002 0.00000 1.89262 A3 1.92949 0.00001 0.00006 0.00005 0.00011 1.92961 A4 1.90919 0.00000 -0.00000 0.00004 0.00003 1.90922 A5 1.89358 0.00000 -0.00002 0.00003 0.00001 1.89358 A6 1.90965 0.00000 -0.00004 0.00003 -0.00002 1.90963 A7 2.10140 -0.00003 0.00004 -0.00004 0.00000 2.10140 A8 2.05410 0.00009 0.00003 -0.00004 -0.00002 2.05408 A9 2.12119 -0.00002 0.00001 0.00003 0.00005 2.12124 A10 2.19455 0.00005 -0.00007 0.00019 0.00012 2.19467 A11 1.95639 -0.00001 0.00009 -0.00015 -0.00006 1.95633 A12 2.13196 0.00000 -0.00002 -0.00004 -0.00006 2.13190 A13 1.93286 0.00002 -0.00016 0.00021 0.00005 1.93291 A14 1.94055 -0.00000 0.00010 -0.00005 0.00005 1.94060 A15 1.91445 -0.00001 0.00005 -0.00008 -0.00003 1.91442 A16 1.88918 -0.00001 -0.00001 -0.00003 -0.00003 1.88915 A17 1.89152 -0.00000 -0.00001 -0.00001 -0.00002 1.89150 A18 1.89411 0.00000 0.00003 -0.00004 -0.00002 1.89409 D1 -2.19011 0.00019 -0.00128 -0.00072 -0.00199 -2.19210 D2 1.07185 -0.00021 -0.00199 -0.00031 -0.00230 1.06955 D3 -0.09734 0.00019 -0.00128 -0.00076 -0.00203 -0.09938 D4 -3.11857 -0.00021 -0.00199 -0.00035 -0.00234 -3.12091 D5 1.99614 0.00019 -0.00127 -0.00071 -0.00198 1.99415 D6 -1.02509 -0.00021 -0.00199 -0.00030 -0.00229 -1.02738 D7 0.10472 -0.00181 -0.00000 0.00000 -0.00000 0.10472 D8 -3.06226 -0.00021 -0.00006 0.00004 -0.00002 -3.06228 D9 3.12124 -0.00138 0.00075 -0.00043 0.00031 3.12155 D10 -0.04575 0.00021 0.00068 -0.00039 0.00029 -0.04545 D11 -1.08071 0.00020 0.00104 -0.00104 0.00000 -1.08071 D12 1.02040 0.00020 0.00100 -0.00097 0.00003 1.02042 D13 3.11548 0.00019 0.00112 -0.00111 0.00002 3.11549 D14 2.18270 -0.00021 0.00032 -0.00062 -0.00031 2.18239 D15 -1.99938 -0.00021 0.00027 -0.00055 -0.00028 -1.99967 D16 0.09570 -0.00021 0.00040 -0.00069 -0.00029 0.09540 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003514 0.001800 NO RMS Displacement 0.001014 0.001200 YES Predicted change in Energy=-6.309347D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000210 0.008207 0.000597 2 7 0 0.001005 0.051207 1.452323 3 6 0 1.171077 -0.015944 2.141737 4 8 0 2.284640 -0.010330 1.653355 5 1 0 -0.532928 0.871514 -0.408235 6 1 0 1.030777 0.023434 -0.344815 7 1 0 -0.490197 -0.903230 -0.356582 8 1 0 1.008282 -0.052705 3.233919 9 6 0 -1.280071 0.013032 2.128107 10 1 0 -1.887617 0.881458 1.856445 11 1 0 -1.838924 -0.891743 1.866275 12 1 0 -1.126520 0.025102 3.207296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452364 0.000000 3 C 2.440692 1.359731 0.000000 4 O 2.820017 2.293292 1.215965 0.000000 5 H 1.093724 2.102300 3.192737 3.600902 0.000000 6 H 1.087417 2.071451 2.490818 2.359236 1.780010 7 H 1.094706 2.103418 3.128690 3.540740 1.776010 8 H 3.387498 2.049265 1.104860 2.032011 4.061379 9 C 2.482814 1.448895 2.451357 3.596262 2.779972 10 H 2.787301 2.102267 3.200364 4.271331 2.638950 11 H 2.769753 2.108518 3.146905 4.222086 3.160395 12 H 3.398790 2.086126 2.532993 3.748600 3.760429 6 7 8 9 10 6 H 0.000000 7 H 1.781069 0.000000 8 H 3.579615 3.982528 0.000000 9 C 3.384593 2.763533 2.542381 0.000000 10 H 3.754834 3.167867 3.340109 1.094110 0.000000 11 H 3.736529 2.600055 3.268183 1.095213 1.773896 12 H 4.155890 3.737369 2.136385 1.090124 1.771274 11 12 11 H 0.000000 12 H 1.773827 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9178449 4.1917421 2.9583794 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5859754193 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.55D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000071 -0.000173 0.000007 Rot= 1.000000 0.000000 0.000006 0.000082 Ang= 0.01 deg. 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) = -248.595111584 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102759 0.001335983 -0.000040249 2 7 -0.000178181 -0.002962843 0.000006779 3 6 0.000119085 0.003338110 0.000140896 4 8 -0.000042041 -0.001713169 -0.000105786 5 1 -0.000005035 -0.000004538 0.000002507 6 1 -0.000001101 0.000002962 -0.000000385 7 1 0.000004745 -0.000004747 -0.000002831 8 1 -0.000002728 0.000002389 -0.000002227 9 6 0.000001055 0.000009074 0.000000153 10 1 -0.000001824 0.000003901 0.000007000 11 1 0.000002184 0.000003142 -0.000006508 12 1 0.000001083 -0.000010265 0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003338110 RMS 0.000828865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001813668 RMS 0.000359256 Search for a local minimum. Step number 9 out of a maximum of 55 on scan point 2 out of 61 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 5 6 7 8 9 DE= -9.56D-08 DEPred=-6.31D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 5.35D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00119 0.00283 0.01173 0.05108 0.07429 Eigenvalues --- 0.07495 0.07628 0.07800 0.15830 0.15989 Eigenvalues --- 0.16002 0.16005 0.16150 0.16236 0.17609 Eigenvalues --- 0.24521 0.24996 0.26818 0.33255 0.34239 Eigenvalues --- 0.34291 0.34317 0.34355 0.34821 0.35157 Eigenvalues --- 0.38284 0.38816 0.54719 0.980691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.54485765D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.51274 -2.00000 0.48726 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00187323 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74457 0.00000 -0.00009 0.00009 -0.00000 2.74457 R2 2.06684 -0.00000 -0.00001 -0.00000 -0.00001 2.06683 R3 2.05492 -0.00000 -0.00002 0.00002 -0.00000 2.05492 R4 2.06869 0.00000 0.00002 0.00001 0.00002 2.06871 R5 2.56952 0.00000 0.00004 -0.00006 -0.00001 2.56950 R6 2.73801 -0.00000 0.00004 -0.00008 -0.00003 2.73798 R7 2.29784 -0.00000 0.00003 -0.00003 -0.00000 2.29784 R8 2.08788 -0.00000 -0.00005 0.00005 0.00001 2.08789 R9 2.06757 0.00000 0.00004 -0.00001 0.00002 2.06759 R10 2.06965 -0.00000 -0.00001 -0.00001 -0.00002 2.06963 R11 2.06004 0.00000 -0.00002 0.00003 0.00001 2.06004 A1 1.92909 -0.00000 -0.00018 0.00006 -0.00012 1.92896 A2 1.89262 0.00000 -0.00003 0.00006 0.00003 1.89265 A3 1.92961 0.00000 0.00009 0.00006 0.00016 1.92976 A4 1.90922 0.00000 0.00005 -0.00002 0.00003 1.90926 A5 1.89358 -0.00000 0.00004 -0.00006 -0.00002 1.89356 A6 1.90963 -0.00000 0.00003 -0.00011 -0.00008 1.90955 A7 2.10140 -0.00003 -0.00004 0.00004 -0.00001 2.10140 A8 2.05408 0.00010 -0.00005 0.00007 0.00002 2.05410 A9 2.12124 -0.00003 0.00006 -0.00006 -0.00001 2.12123 A10 2.19467 0.00001 0.00026 -0.00030 -0.00003 2.19463 A11 1.95633 0.00001 -0.00020 0.00021 0.00001 1.95635 A12 2.13190 0.00002 -0.00006 0.00009 0.00002 2.13192 A13 1.93291 0.00001 0.00027 -0.00018 0.00009 1.93300 A14 1.94060 -0.00001 -0.00006 -0.00004 -0.00010 1.94049 A15 1.91442 -0.00000 -0.00011 0.00012 0.00002 1.91444 A16 1.88915 0.00000 -0.00004 0.00004 -0.00000 1.88915 A17 1.89150 -0.00000 -0.00002 0.00005 0.00003 1.89153 A18 1.89409 0.00000 -0.00005 0.00002 -0.00003 1.89406 D1 -2.19210 0.00019 -0.00133 -0.00201 -0.00334 -2.19544 D2 1.06955 -0.00020 -0.00095 -0.00242 -0.00337 1.06618 D3 -0.09938 0.00019 -0.00139 -0.00196 -0.00335 -0.10273 D4 -3.12091 -0.00020 -0.00101 -0.00237 -0.00338 -3.12429 D5 1.99415 0.00019 -0.00131 -0.00202 -0.00333 1.99082 D6 -1.02738 -0.00020 -0.00093 -0.00243 -0.00336 -1.03074 D7 0.10472 -0.00181 -0.00000 0.00000 -0.00000 0.10472 D8 -3.06228 -0.00021 0.00005 -0.00004 0.00001 -3.06228 D9 3.12155 -0.00139 -0.00040 0.00043 0.00003 3.12159 D10 -0.04545 0.00021 -0.00036 0.00039 0.00004 -0.04541 D11 -1.08071 0.00020 -0.00136 -0.00060 -0.00197 -1.08267 D12 1.02042 0.00020 -0.00127 -0.00071 -0.00198 1.01844 D13 3.11549 0.00019 -0.00145 -0.00063 -0.00208 3.11342 D14 2.18239 -0.00021 -0.00097 -0.00102 -0.00200 2.18039 D15 -1.99967 -0.00021 -0.00088 -0.00113 -0.00201 -2.00168 D16 0.09540 -0.00021 -0.00105 -0.00105 -0.00211 0.09330 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005207 0.001800 NO RMS Displacement 0.001873 0.001200 NO Predicted change in Energy=-6.314681D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000186 0.007815 0.000606 2 7 0 0.001013 0.051169 1.452320 3 6 0 1.171046 -0.016205 2.141763 4 8 0 2.284601 -0.011080 1.653358 5 1 0 -0.535549 0.869458 -0.408263 6 1 0 1.030712 0.026070 -0.344923 7 1 0 -0.487442 -0.905134 -0.356478 8 1 0 1.008239 -0.052652 3.233957 9 6 0 -1.280064 0.013627 2.128098 10 1 0 -1.886590 0.883213 1.857817 11 1 0 -1.840003 -0.890056 1.864864 12 1 0 -1.126463 0.023775 3.207302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452362 0.000000 3 C 2.440679 1.359723 0.000000 4 O 2.819964 2.293265 1.215964 0.000000 5 H 1.093717 2.102206 3.193666 3.602621 0.000000 6 H 1.087416 2.071471 2.491002 2.359395 1.780025 7 H 1.094717 2.103534 3.127617 3.538785 1.776000 8 H 3.387497 2.049271 1.104863 2.032024 4.061938 9 C 2.482809 1.448876 2.451330 3.596223 2.778467 10 H 2.788203 2.102325 3.199800 4.270878 2.638299 11 H 2.768855 2.108421 3.147493 4.222522 3.156675 12 H 3.398772 2.086124 2.532888 3.748508 3.759877 6 7 8 9 10 6 H 0.000000 7 H 1.781029 0.000000 8 H 3.579816 3.981835 0.000000 9 C 3.384623 2.765048 2.542370 0.000000 10 H 3.754652 3.171578 3.339107 1.094123 0.000000 11 H 3.736770 2.600771 3.269273 1.095203 1.773896 12 H 4.155925 3.737880 2.136236 1.090127 1.771309 11 12 11 H 0.000000 12 H 1.773800 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9178336 4.1918458 2.9584290 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5868063791 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.55D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000001 -0.000360 0.000005 Rot= 1.000000 0.000043 0.000002 0.000112 Ang= 0.01 deg. 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) = -248.595111698 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102077 0.001349443 -0.000047137 2 7 -0.000178167 -0.002958878 0.000007303 3 6 0.000125601 0.003334766 0.000133985 4 8 -0.000036827 -0.001712365 -0.000101170 5 1 -0.000000810 -0.000003793 0.000007546 6 1 -0.000000468 -0.000005107 0.000002201 7 1 0.000001524 -0.000004978 -0.000000472 8 1 -0.000001796 0.000002650 -0.000003952 9 6 -0.000011474 0.000005106 -0.000000864 10 1 -0.000003505 -0.000000681 0.000004318 11 1 0.000002197 -0.000000538 -0.000000381 12 1 0.000001648 -0.000005625 -0.000001376 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334766 RMS 0.000828636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001812322 RMS 0.000358987 Search for a local minimum. Step number 10 out of a maximum of 55 on scan point 2 out of 61 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 5 6 7 8 9 10 DE= -1.15D-07 DEPred=-6.31D-08 R= 1.81D+00 Trust test= 1.81D+00 RLast= 9.61D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00120 0.00220 0.00905 0.05110 0.07437 Eigenvalues --- 0.07495 0.07619 0.07852 0.15795 0.15997 Eigenvalues --- 0.16001 0.16008 0.16169 0.16257 0.17733 Eigenvalues --- 0.24563 0.25040 0.26965 0.33270 0.34258 Eigenvalues --- 0.34298 0.34317 0.34362 0.34824 0.35161 Eigenvalues --- 0.38397 0.38917 0.54845 0.980641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.49619080D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.47435 -1.09652 0.62217 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044656 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74457 -0.00000 0.00003 -0.00004 -0.00001 2.74456 R2 2.06683 -0.00001 -0.00000 -0.00002 -0.00002 2.06681 R3 2.05492 -0.00000 0.00000 -0.00001 -0.00000 2.05492 R4 2.06871 0.00000 0.00000 0.00001 0.00001 2.06873 R5 2.56950 0.00001 -0.00000 0.00003 0.00003 2.56953 R6 2.73798 0.00001 -0.00002 0.00005 0.00003 2.73801 R7 2.29784 -0.00000 -0.00002 0.00001 -0.00000 2.29784 R8 2.08789 -0.00000 0.00001 -0.00002 -0.00001 2.08788 R9 2.06759 0.00000 0.00000 0.00001 0.00001 2.06760 R10 2.06963 -0.00000 -0.00001 0.00000 -0.00001 2.06962 R11 2.06004 -0.00000 0.00001 -0.00001 -0.00000 2.06004 A1 1.92896 -0.00001 0.00003 -0.00009 -0.00006 1.92891 A2 1.89265 -0.00000 0.00001 -0.00002 -0.00001 1.89264 A3 1.92976 0.00000 0.00000 0.00000 0.00001 1.92977 A4 1.90926 0.00001 -0.00001 0.00007 0.00006 1.90932 A5 1.89356 0.00000 -0.00001 0.00004 0.00003 1.89359 A6 1.90955 -0.00000 -0.00003 -0.00000 -0.00003 1.90953 A7 2.10140 -0.00003 -0.00000 -0.00003 -0.00004 2.10136 A8 2.05410 0.00009 0.00002 -0.00003 -0.00001 2.05409 A9 2.12123 -0.00002 -0.00003 0.00005 0.00001 2.12125 A10 2.19463 0.00002 -0.00009 0.00012 0.00003 2.19466 A11 1.95635 0.00001 0.00004 -0.00008 -0.00003 1.95631 A12 2.13192 0.00001 0.00005 -0.00004 0.00000 2.13193 A13 1.93300 0.00001 0.00001 0.00011 0.00013 1.93313 A14 1.94049 -0.00000 -0.00008 -0.00000 -0.00008 1.94041 A15 1.91444 -0.00000 0.00003 -0.00006 -0.00003 1.91441 A16 1.88915 -0.00000 0.00002 -0.00001 0.00001 1.88915 A17 1.89153 -0.00000 0.00003 -0.00000 0.00002 1.89155 A18 1.89406 -0.00000 -0.00001 -0.00004 -0.00004 1.89402 D1 -2.19544 0.00020 -0.00034 -0.00005 -0.00039 -2.19583 D2 1.06618 -0.00020 -0.00017 0.00004 -0.00013 1.06606 D3 -0.10273 0.00020 -0.00033 -0.00003 -0.00036 -0.10309 D4 -3.12429 -0.00020 -0.00015 0.00005 -0.00009 -3.12439 D5 1.99082 0.00020 -0.00035 -0.00005 -0.00039 1.99043 D6 -1.03074 -0.00020 -0.00017 0.00004 -0.00013 -1.03087 D7 0.10472 -0.00181 0.00000 0.00000 0.00000 0.10472 D8 -3.06228 -0.00021 0.00002 -0.00000 0.00001 -3.06227 D9 3.12159 -0.00139 -0.00018 -0.00010 -0.00028 3.12131 D10 -0.04541 0.00021 -0.00016 -0.00010 -0.00026 -0.04567 D11 -1.08267 0.00020 -0.00093 -0.00006 -0.00099 -1.08367 D12 1.01844 0.00020 -0.00096 -0.00000 -0.00096 1.01749 D13 3.11342 0.00020 -0.00099 -0.00009 -0.00108 3.11233 D14 2.18039 -0.00020 -0.00076 0.00003 -0.00072 2.17967 D15 -2.00168 -0.00020 -0.00078 0.00009 -0.00069 -2.00236 D16 0.09330 -0.00021 -0.00082 0.00001 -0.00081 0.09249 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-8.524180D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4524 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3597 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4489 -DE/DX = 0.0 ! ! R7 R(3,4) 1.216 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0952 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5213 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.4409 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.5672 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.3924 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.4932 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4094 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4012 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.691 -DE/DX = 0.0001 ! ! A9 A(3,2,9) 121.5377 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.7431 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.0903 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1501 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.7528 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.1819 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.6892 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2402 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.3768 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5216 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -125.7894 -DE/DX = 0.0002 ! ! D2 D(5,1,2,9) 61.0878 -DE/DX = -0.0002 ! ! D3 D(6,1,2,3) -5.8861 -DE/DX = 0.0002 ! ! D4 D(6,1,2,9) -179.0089 -DE/DX = -0.0002 ! ! D5 D(7,1,2,3) 114.0656 -DE/DX = 0.0002 ! ! D6 D(7,1,2,9) -59.0572 -DE/DX = -0.0002 ! ! D7 D(1,2,3,4) 6.0 -DE/DX = -0.0018 ! ! D8 D(1,2,3,8) -175.4556 -DE/DX = -0.0002 ! ! D9 D(9,2,3,4) 178.8537 -DE/DX = -0.0014 ! ! D10 D(9,2,3,8) -2.6019 -DE/DX = 0.0002 ! ! D11 D(1,2,9,10) -62.0326 -DE/DX = 0.0002 ! ! D12 D(1,2,9,11) 58.3524 -DE/DX = 0.0002 ! ! D13 D(1,2,9,12) 178.3855 -DE/DX = 0.0002 ! ! D14 D(3,2,9,10) 124.9274 -DE/DX = -0.0002 ! ! D15 D(3,2,9,11) -114.6876 -DE/DX = -0.0002 ! ! D16 D(3,2,9,12) 5.3456 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01127236 RMS(Int)= 0.01028080 Iteration 2 RMS(Cart)= 0.00029389 RMS(Int)= 0.01027795 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.01027795 Iteration 1 RMS(Cart)= 0.00490065 RMS(Int)= 0.00445532 Iteration 2 RMS(Cart)= 0.00212922 RMS(Int)= 0.00497197 Iteration 3 RMS(Cart)= 0.00092406 RMS(Int)= 0.00546486 Iteration 4 RMS(Cart)= 0.00040085 RMS(Int)= 0.00571538 Iteration 5 RMS(Cart)= 0.00017385 RMS(Int)= 0.00582986 Iteration 6 RMS(Cart)= 0.00007539 RMS(Int)= 0.00588053 Iteration 7 RMS(Cart)= 0.00003269 RMS(Int)= 0.00590269 Iteration 8 RMS(Cart)= 0.00001418 RMS(Int)= 0.00591233 Iteration 9 RMS(Cart)= 0.00000615 RMS(Int)= 0.00591652 Iteration 10 RMS(Cart)= 0.00000267 RMS(Int)= 0.00591833 Iteration 11 RMS(Cart)= 0.00000116 RMS(Int)= 0.00591912 Iteration 12 RMS(Cart)= 0.00000050 RMS(Int)= 0.00591947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002358 0.002416 0.001700 2 7 0 0.004151 0.052998 1.453166 3 6 0 1.173318 -0.037389 2.141500 4 8 0 2.287053 0.043006 1.659710 5 1 0 -0.529763 0.867759 -0.409671 6 1 0 1.027526 0.007772 -0.347289 7 1 0 -0.500625 -0.906996 -0.349201 8 1 0 1.008455 -0.077095 3.233266 9 6 0 -1.278576 0.017523 2.125957 10 1 0 -1.880212 0.891890 1.860184 11 1 0 -1.842426 -0.881604 1.855573 12 1 0 -1.127228 0.019719 3.205525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452361 0.000000 3 C 2.441831 1.359752 0.000000 4 O 2.827022 2.292249 1.216138 0.000000 5 H 1.093710 2.102157 3.198163 3.591241 0.000000 6 H 1.087421 2.071468 2.493465 2.369747 1.780061 7 H 1.094729 2.103547 3.124402 3.565022 1.776024 8 H 3.386899 2.048001 1.104858 2.031088 4.065693 9 C 2.478190 1.448894 2.452557 3.596073 2.777235 10 H 2.787734 2.102433 3.204175 4.257569 2.641314 11 H 2.757568 2.108377 3.144704 4.236256 3.148760 12 H 3.395604 2.086118 2.535335 3.747987 3.761088 6 7 8 9 10 6 H 0.000000 7 H 1.781025 0.000000 8 H 3.581612 3.974938 0.000000 9 C 3.381590 2.754333 2.542753 0.000000 10 H 3.756267 3.165538 3.341958 1.094129 0.000000 11 H 3.725616 2.581104 3.266924 1.095201 1.773902 12 H 4.155190 3.726595 2.138056 1.090127 1.771329 11 12 11 H 0.000000 12 H 1.773771 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9280974 4.1854393 2.9579933 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5735899588 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.55D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.004067 0.004323 0.001611 Rot= 0.999990 0.000528 0.000336 -0.004479 Ang= 0.52 deg. 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) = -248.594305862 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711108 0.002082587 -0.000182980 2 7 -0.001453521 -0.006345543 -0.000923734 3 6 0.000282333 0.015471805 0.001289622 4 8 0.000168527 -0.007087249 -0.000642026 5 1 0.000180992 -0.000033758 -0.000118882 6 1 0.000024088 0.000283122 -0.000107914 7 1 -0.000162107 -0.000029825 0.000111058 8 1 0.000072448 -0.003040836 0.000023057 9 6 0.000193325 -0.001423280 0.000532063 10 1 0.000349735 0.000033035 -0.000085969 11 1 -0.000312014 0.000008842 0.000058974 12 1 -0.000054914 0.000081100 0.000046729 ------------------------------------------------------------------- Cartesian Forces: Max 0.015471805 RMS 0.003126587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006914215 RMS 0.001565120 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00120 0.00220 0.00909 0.05132 0.07437 Eigenvalues --- 0.07495 0.07619 0.07852 0.15795 0.15997 Eigenvalues --- 0.16001 0.16008 0.16168 0.16258 0.17732 Eigenvalues --- 0.24512 0.24958 0.26969 0.33270 0.34258 Eigenvalues --- 0.34298 0.34317 0.34362 0.34824 0.35161 Eigenvalues --- 0.38397 0.38917 0.54845 0.980641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.56484656D-04 EMin= 1.19813331D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02742283 RMS(Int)= 0.00070704 Iteration 2 RMS(Cart)= 0.00086731 RMS(Int)= 0.00026261 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00026261 Iteration 1 RMS(Cart)= 0.00001265 RMS(Int)= 0.00001122 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00001376 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00001438 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74456 0.00021 0.00000 0.00058 0.00058 2.74514 R2 2.06681 -0.00007 0.00000 -0.00055 -0.00055 2.06626 R3 2.05493 0.00006 0.00000 0.00010 0.00010 2.05503 R4 2.06874 0.00006 0.00000 0.00056 0.00056 2.06930 R5 2.56956 0.00043 0.00000 0.00135 0.00135 2.57090 R6 2.73801 0.00013 0.00000 0.00074 0.00074 2.73875 R7 2.29817 -0.00006 0.00000 -0.00021 -0.00021 2.29796 R8 2.08788 0.00012 0.00000 0.00036 0.00036 2.08824 R9 2.06760 -0.00014 0.00000 -0.00084 -0.00084 2.06677 R10 2.06963 0.00014 0.00000 0.00088 0.00088 2.07051 R11 2.06004 0.00004 0.00000 0.00004 0.00004 2.06008 A1 1.92890 0.00018 0.00000 0.00083 0.00083 1.92973 A2 1.89264 0.00012 0.00000 0.00097 0.00097 1.89362 A3 1.92977 -0.00021 0.00000 -0.00126 -0.00126 1.92851 A4 1.90932 -0.00026 0.00000 -0.00138 -0.00138 1.90794 A5 1.89359 -0.00000 0.00000 -0.00016 -0.00016 1.89343 A6 1.90953 0.00017 0.00000 0.00099 0.00099 1.91052 A7 2.10302 -0.00038 0.00000 -0.00393 -0.00468 2.09833 A8 2.04794 0.00108 0.00000 0.00050 -0.00029 2.04765 A9 2.12297 -0.00065 0.00000 -0.00574 -0.00648 2.11649 A10 2.19259 0.00078 0.00000 0.00386 0.00320 2.19579 A11 1.95445 0.00038 0.00000 0.00329 0.00262 1.95707 A12 2.12998 -0.00014 0.00000 -0.00016 -0.00082 2.12916 A13 1.93313 -0.00062 0.00000 -0.00448 -0.00448 1.92865 A14 1.94041 0.00053 0.00000 0.00433 0.00432 1.94473 A15 1.91441 0.00010 0.00000 0.00068 0.00067 1.91508 A16 1.88915 0.00002 0.00000 -0.00033 -0.00033 1.88883 A17 1.89156 0.00006 0.00000 -0.00150 -0.00150 1.89005 A18 1.89402 -0.00010 0.00000 0.00127 0.00126 1.89527 D1 -2.20742 0.00022 0.00000 -0.06472 -0.06476 -2.27219 D2 1.07765 -0.00016 0.00000 0.00620 0.00624 1.08389 D3 -0.11468 0.00008 0.00000 -0.06531 -0.06535 -0.18003 D4 -3.11280 -0.00029 0.00000 0.00562 0.00566 -3.10714 D5 1.97883 0.00024 0.00000 -0.06424 -0.06428 1.91455 D6 -1.01928 -0.00013 0.00000 0.00668 0.00672 -1.01256 D7 0.20944 -0.00691 0.00000 0.00000 0.00000 0.20944 D8 -3.04982 0.00267 0.00000 0.06644 0.06637 -2.98345 D9 -3.08190 -0.00638 0.00000 -0.07349 -0.07333 3.12796 D10 -0.05797 0.00321 0.00000 -0.00706 -0.00696 -0.06493 D11 -1.09540 0.00010 0.00000 -0.01426 -0.01426 -1.10967 D12 1.00575 0.00007 0.00000 -0.01481 -0.01481 0.99093 D13 3.10059 0.00035 0.00000 -0.01003 -0.01003 3.09056 D14 2.19141 -0.00030 0.00000 0.05736 0.05736 2.24878 D15 -1.99062 -0.00034 0.00000 0.05681 0.05681 -1.93381 D16 0.10423 -0.00006 0.00000 0.06159 0.06159 0.16582 Item Value Threshold Converged? Maximum Force 0.003506 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.081349 0.001800 NO RMS Displacement 0.027478 0.001200 NO Predicted change in Energy=-2.861967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001540 0.012001 0.001921 2 7 0 0.003445 0.091161 1.452420 3 6 0 1.170656 -0.029309 2.140872 4 8 0 2.286934 -0.000042 1.659426 5 1 0 -0.552482 0.853574 -0.426777 6 1 0 1.027508 0.039722 -0.348635 7 1 0 -0.475054 -0.918005 -0.329677 8 1 0 1.004930 -0.109776 3.230455 9 6 0 -1.277771 0.025122 2.126625 10 1 0 -1.899519 0.882116 1.852508 11 1 0 -1.820932 -0.889809 1.865157 12 1 0 -1.126860 0.043243 3.206125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452666 0.000000 3 C 2.439439 1.360464 0.000000 4 O 2.825699 2.294666 1.216028 0.000000 5 H 1.093419 2.102787 3.215822 3.625353 0.000000 6 H 1.087473 2.072475 2.494575 2.370663 1.778997 7 H 1.095028 2.103152 3.098670 3.525303 1.775928 8 H 3.383968 2.050550 1.105048 2.030692 4.090100 9 C 2.478569 1.449285 2.449073 3.595279 2.780691 10 H 2.789999 2.099274 3.215560 4.282741 2.647728 11 H 2.755920 2.112109 3.125072 4.208155 3.146635 12 H 3.396211 2.086952 2.533497 3.748085 3.766235 6 7 8 9 10 6 H 0.000000 7 H 1.781935 0.000000 8 H 3.582282 3.939305 0.000000 9 C 3.382519 2.750866 2.539165 0.000000 10 H 3.757944 3.167249 3.364284 1.093686 0.000000 11 H 3.725387 2.574777 3.233881 1.095668 1.773712 12 H 4.156637 3.721659 2.137413 1.090148 1.770025 11 12 11 H 0.000000 12 H 1.774970 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9255157 4.1878873 2.9596637 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5760304039 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.64D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000678 0.013515 -0.000276 Rot= 0.999987 -0.000781 0.000001 0.005107 Ang= -0.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594599028 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000440017 0.002694718 -0.000444474 2 7 -0.000649416 -0.005785805 -0.000253339 3 6 0.001093887 0.006966123 0.001125638 4 8 -0.000705186 -0.003697000 -0.000607838 5 1 0.000033471 -0.000011980 0.000077107 6 1 -0.000012680 -0.000027411 0.000009655 7 1 0.000029663 -0.000029307 -0.000057736 8 1 -0.000113734 0.000006664 -0.000060744 9 6 -0.000193789 -0.000072335 0.000251653 10 1 -0.000031531 -0.000002755 0.000030922 11 1 0.000094726 -0.000007161 -0.000041079 12 1 0.000014574 -0.000033750 -0.000029766 ------------------------------------------------------------------- Cartesian Forces: Max 0.006966123 RMS 0.001726350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003929958 RMS 0.000790806 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.93D-04 DEPred=-2.86D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 4.2426D-01 5.4920D-01 Trust test= 1.02D+00 RLast= 1.83D-01 DXMaxT set to 4.24D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00221 0.00870 0.05158 0.07434 Eigenvalues --- 0.07498 0.07632 0.07847 0.15808 0.15997 Eigenvalues --- 0.16003 0.16008 0.16170 0.16257 0.17799 Eigenvalues --- 0.24276 0.24636 0.27097 0.33271 0.34259 Eigenvalues --- 0.34298 0.34317 0.34365 0.34825 0.35161 Eigenvalues --- 0.38393 0.38916 0.54825 0.981101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.00478312D-06 EMin= 1.21275567D-03 Quartic linear search produced a step of 0.06183. Iteration 1 RMS(Cart)= 0.00774959 RMS(Int)= 0.00004718 Iteration 2 RMS(Cart)= 0.00005040 RMS(Int)= 0.00002649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002649 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74514 0.00027 0.00004 0.00065 0.00069 2.74583 R2 2.06626 -0.00006 -0.00003 -0.00026 -0.00030 2.06597 R3 2.05503 -0.00002 0.00001 -0.00010 -0.00010 2.05493 R4 2.06930 0.00003 0.00003 0.00019 0.00022 2.06953 R5 2.57090 0.00018 0.00008 0.00058 0.00067 2.57157 R6 2.73875 0.00021 0.00005 0.00067 0.00072 2.73947 R7 2.29796 -0.00050 -0.00001 -0.00051 -0.00052 2.29744 R8 2.08824 -0.00004 0.00002 -0.00018 -0.00015 2.08808 R9 2.06677 0.00001 -0.00005 -0.00004 -0.00010 2.06667 R10 2.07051 -0.00003 0.00005 0.00001 0.00006 2.07057 R11 2.06008 -0.00003 0.00000 -0.00012 -0.00012 2.05996 A1 1.92973 -0.00010 0.00005 -0.00135 -0.00130 1.92843 A2 1.89362 -0.00001 0.00006 -0.00018 -0.00012 1.89350 A3 1.92851 0.00010 -0.00008 0.00132 0.00125 1.92976 A4 1.90794 0.00003 -0.00009 0.00053 0.00045 1.90839 A5 1.89343 0.00002 -0.00001 0.00032 0.00031 1.89374 A6 1.91052 -0.00004 0.00006 -0.00065 -0.00059 1.90993 A7 2.09833 -0.00018 -0.00029 -0.00108 -0.00146 2.09687 A8 2.04765 0.00058 -0.00002 -0.00006 -0.00018 2.04748 A9 2.11649 -0.00025 -0.00040 -0.00134 -0.00184 2.11466 A10 2.19579 -0.00042 0.00020 -0.00169 -0.00153 2.19426 A11 1.95707 0.00016 0.00016 -0.00007 0.00006 1.95713 A12 2.12916 0.00042 -0.00005 0.00163 0.00154 2.13070 A13 1.92865 0.00010 -0.00028 0.00081 0.00053 1.92918 A14 1.94473 -0.00016 0.00027 -0.00085 -0.00058 1.94415 A15 1.91508 -0.00001 0.00004 -0.00022 -0.00018 1.91489 A16 1.88883 0.00004 -0.00002 0.00016 0.00014 1.88896 A17 1.89005 -0.00000 -0.00009 0.00012 0.00002 1.89008 A18 1.89527 0.00004 0.00008 0.00001 0.00008 1.89536 D1 -2.27219 0.00039 -0.00400 -0.01650 -0.02051 -2.29269 D2 1.08389 -0.00034 0.00039 -0.00363 -0.00324 1.08064 D3 -0.18003 0.00036 -0.00404 -0.01677 -0.02081 -0.20085 D4 -3.10714 -0.00037 0.00035 -0.00391 -0.00355 -3.11069 D5 1.91455 0.00036 -0.00397 -0.01688 -0.02086 1.89369 D6 -1.01256 -0.00037 0.00042 -0.00401 -0.00359 -1.01615 D7 0.20944 -0.00393 0.00000 0.00000 -0.00000 0.20944 D8 -2.98345 -0.00044 0.00410 -0.00272 0.00137 -2.98208 D9 3.12796 -0.00307 -0.00453 -0.01322 -0.01773 3.11023 D10 -0.06493 0.00043 -0.00043 -0.01594 -0.01636 -0.08129 D11 -1.10967 0.00038 -0.00088 -0.00145 -0.00233 -1.11200 D12 0.99093 0.00039 -0.00092 -0.00127 -0.00219 0.98875 D13 3.09056 0.00032 -0.00062 -0.00196 -0.00258 3.08799 D14 2.24878 -0.00037 0.00355 0.01152 0.01507 2.26384 D15 -1.93381 -0.00036 0.00351 0.01170 0.01521 -1.91860 D16 0.16582 -0.00043 0.00381 0.01101 0.01482 0.18064 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.030867 0.001800 NO RMS Displacement 0.007753 0.001200 NO Predicted change in Energy=-5.224173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001001 0.014433 0.001930 2 7 0 0.003477 0.098947 1.452493 3 6 0 1.169943 -0.031941 2.141002 4 8 0 2.285244 -0.016376 1.657353 5 1 0 -0.560249 0.849490 -0.428353 6 1 0 1.027646 0.051063 -0.348820 7 1 0 -0.465153 -0.921185 -0.327506 8 1 0 1.003871 -0.108163 3.230754 9 6 0 -1.277749 0.027197 2.126911 10 1 0 -1.904386 0.880226 1.851763 11 1 0 -1.815532 -0.891269 1.866591 12 1 0 -1.126797 0.047578 3.206302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453029 0.000000 3 C 2.439035 1.360816 0.000000 4 O 2.822816 2.293845 1.215753 0.000000 5 H 1.093262 2.102066 3.220570 3.632729 0.000000 6 H 1.087421 2.072666 2.495266 2.368720 1.779107 7 H 1.095146 2.104442 3.091573 3.510417 1.776092 8 H 3.383800 2.050828 1.104966 2.031239 4.092998 9 C 2.479070 1.449664 2.448447 3.594064 2.778551 10 H 2.791837 2.099942 3.219815 4.288903 2.646994 11 H 2.754955 2.112060 3.118783 4.198283 3.142092 12 H 3.396545 2.087105 2.533023 3.747714 3.764938 6 7 8 9 10 6 H 0.000000 7 H 1.781620 0.000000 8 H 3.583193 3.934495 0.000000 9 C 3.382995 2.753888 2.538224 0.000000 10 H 3.758575 3.172647 3.366970 1.093636 0.000000 11 H 3.725546 2.576524 3.228503 1.095699 1.773784 12 H 4.156986 3.723449 2.136493 1.090086 1.769950 11 12 11 H 0.000000 12 H 1.774998 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9224414 4.1916010 2.9615532 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5916020346 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.66D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.001274 0.002406 -0.000448 Rot= 0.999998 -0.000477 -0.000108 0.001945 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594604860 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394697 0.002749605 -0.000307023 2 7 -0.000813786 -0.005893607 -0.000074711 3 6 0.000764071 0.006653656 0.000684666 4 8 -0.000292137 -0.003455248 -0.000405134 5 1 0.000008164 -0.000010689 0.000042985 6 1 -0.000001096 -0.000045673 0.000000096 7 1 0.000025446 -0.000011257 0.000002938 8 1 -0.000019028 0.000035013 -0.000016466 9 6 -0.000134674 0.000012531 0.000071807 10 1 0.000025565 -0.000006666 -0.000000369 11 1 0.000033267 -0.000001838 -0.000006429 12 1 0.000009511 -0.000025826 0.000007640 ------------------------------------------------------------------- Cartesian Forces: Max 0.006653656 RMS 0.001672968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003699779 RMS 0.000732925 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 3 out of 61 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 DE= -5.83D-06 DEPred=-5.22D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 7.1352D-01 1.5357D-01 Trust test= 1.12D+00 RLast= 5.12D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 Eigenvalues --- 0.00129 0.00225 0.00757 0.05279 0.07432 Eigenvalues --- 0.07494 0.07615 0.07882 0.15819 0.15991 Eigenvalues --- 0.15998 0.16012 0.16166 0.16254 0.17641 Eigenvalues --- 0.24172 0.24537 0.26291 0.33266 0.34259 Eigenvalues --- 0.34295 0.34318 0.34337 0.34830 0.35161 Eigenvalues --- 0.37807 0.38906 0.54793 0.971671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.73027399D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94311 0.05689 Iteration 1 RMS(Cart)= 0.00152365 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74583 0.00010 -0.00004 0.00034 0.00030 2.74612 R2 2.06597 -0.00003 0.00002 -0.00007 -0.00006 2.06591 R3 2.05493 -0.00000 0.00001 -0.00002 -0.00001 2.05491 R4 2.06953 -0.00000 -0.00001 -0.00002 -0.00004 2.06949 R5 2.57157 0.00021 -0.00004 0.00050 0.00047 2.57204 R6 2.73947 0.00009 -0.00004 0.00032 0.00028 2.73974 R7 2.29744 -0.00015 0.00003 -0.00021 -0.00018 2.29726 R8 2.08808 -0.00002 0.00001 -0.00007 -0.00006 2.08802 R9 2.06667 -0.00002 0.00001 -0.00005 -0.00004 2.06663 R10 2.07057 -0.00001 -0.00000 -0.00005 -0.00006 2.07052 R11 2.05996 0.00001 0.00001 0.00001 0.00002 2.05998 A1 1.92843 -0.00004 0.00007 -0.00018 -0.00010 1.92833 A2 1.89350 0.00001 0.00001 0.00002 0.00003 1.89353 A3 1.92976 0.00000 -0.00007 -0.00006 -0.00014 1.92962 A4 1.90839 0.00003 -0.00003 0.00017 0.00014 1.90853 A5 1.89374 0.00003 -0.00002 0.00022 0.00020 1.89394 A6 1.90993 -0.00003 0.00003 -0.00017 -0.00013 1.90980 A7 2.09687 -0.00011 0.00008 -0.00022 -0.00013 2.09674 A8 2.04748 0.00041 0.00001 0.00012 0.00013 2.04761 A9 2.11466 -0.00013 0.00010 -0.00035 -0.00024 2.11442 A10 2.19426 -0.00000 0.00009 -0.00028 -0.00020 2.19406 A11 1.95713 0.00005 -0.00000 -0.00011 -0.00011 1.95702 A12 2.13070 0.00010 -0.00009 0.00038 0.00030 2.13099 A13 1.92918 -0.00001 -0.00003 0.00013 0.00010 1.92928 A14 1.94415 -0.00004 0.00003 -0.00043 -0.00040 1.94375 A15 1.91489 -0.00000 0.00001 -0.00003 -0.00002 1.91488 A16 1.88896 0.00003 -0.00001 0.00019 0.00018 1.88915 A17 1.89008 0.00002 -0.00000 0.00018 0.00018 1.89026 A18 1.89536 0.00001 -0.00000 -0.00003 -0.00003 1.89532 D1 -2.29269 0.00040 0.00117 0.00075 0.00192 -2.29077 D2 1.08064 -0.00039 0.00018 0.00289 0.00308 1.08372 D3 -0.20085 0.00042 0.00118 0.00086 0.00205 -0.19880 D4 -3.11069 -0.00038 0.00020 0.00300 0.00320 -3.10749 D5 1.89369 0.00039 0.00119 0.00064 0.00182 1.89551 D6 -1.01615 -0.00040 0.00020 0.00277 0.00298 -1.01318 D7 0.20944 -0.00370 0.00000 0.00000 0.00000 0.20944 D8 -2.98208 -0.00048 -0.00008 -0.00018 -0.00026 -2.98234 D9 3.11023 -0.00280 0.00101 -0.00216 -0.00115 3.10908 D10 -0.08129 0.00042 0.00093 -0.00234 -0.00141 -0.08270 D11 -1.11200 0.00040 0.00013 -0.00255 -0.00242 -1.11442 D12 0.98875 0.00040 0.00012 -0.00251 -0.00239 0.98636 D13 3.08799 0.00038 0.00015 -0.00284 -0.00269 3.08529 D14 2.26384 -0.00041 -0.00086 -0.00041 -0.00127 2.26257 D15 -1.91860 -0.00040 -0.00087 -0.00037 -0.00123 -1.91983 D16 0.18064 -0.00042 -0.00084 -0.00070 -0.00154 0.17910 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004833 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-2.670519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000970 0.014302 0.001734 2 7 0 0.003343 0.099606 1.452408 3 6 0 1.170012 -0.031102 2.141098 4 8 0 2.285125 -0.015907 1.657249 5 1 0 -0.558415 0.850281 -0.429018 6 1 0 1.027822 0.048506 -0.348816 7 1 0 -0.466879 -0.920613 -0.327151 8 1 0 1.003843 -0.106459 3.230864 9 6 0 -1.277884 0.026912 2.127036 10 1 0 -1.904552 0.880390 1.853441 11 1 0 -1.815455 -0.891194 1.865136 12 1 0 -1.126676 0.045280 3.206439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453186 0.000000 3 C 2.439290 1.361063 0.000000 4 O 2.822742 2.293868 1.215656 0.000000 5 H 1.093231 2.102106 3.220216 3.631599 0.000000 6 H 1.087414 2.072818 2.495241 2.368387 1.779164 7 H 1.095127 2.104468 3.092392 3.511390 1.776182 8 H 3.384008 2.050943 1.104935 2.031292 4.092767 9 C 2.479430 1.449810 2.448623 3.594102 2.780104 10 H 2.793305 2.100123 3.219706 4.288967 2.650021 11 H 2.754005 2.111885 3.119122 4.198107 3.142614 12 H 3.396808 2.087227 2.532895 3.747548 3.766628 6 7 8 9 10 6 H 0.000000 7 H 1.781514 0.000000 8 H 3.583113 3.935142 0.000000 9 C 3.383281 2.752919 2.538209 0.000000 10 H 3.760424 3.172617 3.365996 1.093614 0.000000 11 H 3.724090 2.574033 3.229468 1.095670 1.773861 12 H 4.157127 3.722168 2.136055 1.090097 1.770057 11 12 11 H 0.000000 12 H 1.774962 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9202947 4.1916105 2.9613538 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5840073782 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.67D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000107 0.000100 -0.000044 Rot= 1.000000 0.000043 -0.000005 -0.000079 Ang= 0.01 deg. 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) = -248.594605174 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379822 0.002738229 -0.000192830 2 7 -0.000708760 -0.005949374 0.000011566 3 6 0.000522240 0.006686416 0.000562003 4 8 -0.000180517 -0.003449841 -0.000405561 5 1 -0.000000963 -0.000009190 0.000011828 6 1 0.000003766 -0.000017685 0.000010076 7 1 0.000008444 -0.000009190 0.000000945 8 1 -0.000005826 0.000012843 -0.000000881 9 6 -0.000042115 0.000011880 0.000001283 10 1 0.000008617 -0.000004102 -0.000000864 11 1 0.000006892 -0.000002329 0.000003729 12 1 0.000008402 -0.000007657 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.006686416 RMS 0.001674774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003692590 RMS 0.000729988 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 3 out of 61 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= -3.14D-07 DEPred=-2.67D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.28D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00128 0.00223 0.00753 0.05137 0.07340 Eigenvalues --- 0.07473 0.07573 0.07754 0.15561 0.15854 Eigenvalues --- 0.16001 0.16086 0.16191 0.16360 0.17500 Eigenvalues --- 0.24217 0.24558 0.26797 0.33258 0.34116 Eigenvalues --- 0.34268 0.34312 0.34337 0.34833 0.35160 Eigenvalues --- 0.37349 0.38962 0.52448 0.956841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.09005467D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17217 -0.18237 0.01021 Iteration 1 RMS(Cart)= 0.00034026 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74612 0.00001 0.00004 -0.00000 0.00004 2.74616 R2 2.06591 -0.00001 -0.00001 -0.00003 -0.00003 2.06587 R3 2.05491 -0.00000 -0.00000 0.00000 -0.00000 2.05491 R4 2.06949 0.00000 -0.00001 0.00001 0.00001 2.06950 R5 2.57204 0.00005 0.00007 0.00006 0.00014 2.57217 R6 2.73974 0.00002 0.00004 0.00002 0.00006 2.73981 R7 2.29726 -0.00005 -0.00003 -0.00004 -0.00007 2.29719 R8 2.08802 -0.00000 -0.00001 0.00000 -0.00000 2.08802 R9 2.06663 -0.00001 -0.00001 -0.00002 -0.00002 2.06661 R10 2.07052 -0.00000 -0.00001 -0.00000 -0.00002 2.07050 R11 2.05998 -0.00000 0.00000 -0.00001 -0.00000 2.05998 A1 1.92833 -0.00001 -0.00000 0.00001 0.00001 1.92833 A2 1.89353 -0.00001 0.00001 -0.00013 -0.00012 1.89341 A3 1.92962 -0.00000 -0.00004 -0.00000 -0.00004 1.92958 A4 1.90853 0.00002 0.00002 0.00014 0.00016 1.90868 A5 1.89394 0.00001 0.00003 0.00005 0.00009 1.89403 A6 1.90980 -0.00000 -0.00002 -0.00008 -0.00009 1.90970 A7 2.09674 -0.00010 -0.00001 -0.00000 -0.00001 2.09673 A8 2.04761 0.00037 0.00003 -0.00002 0.00000 2.04761 A9 2.11442 -0.00010 -0.00002 0.00004 0.00002 2.11443 A10 2.19406 0.00005 -0.00002 0.00002 0.00000 2.19406 A11 1.95702 0.00004 -0.00002 -0.00006 -0.00008 1.95694 A12 2.13099 0.00005 0.00004 0.00003 0.00006 2.13106 A13 1.92928 -0.00000 0.00001 0.00001 0.00002 1.92930 A14 1.94375 -0.00000 -0.00006 -0.00000 -0.00006 1.94369 A15 1.91488 -0.00001 -0.00000 -0.00009 -0.00010 1.91478 A16 1.88915 0.00001 0.00003 0.00006 0.00009 1.88923 A17 1.89026 0.00001 0.00003 0.00006 0.00009 1.89035 A18 1.89532 0.00000 -0.00001 -0.00003 -0.00004 1.89529 D1 -2.29077 0.00040 0.00054 -0.00009 0.00045 -2.29032 D2 1.08372 -0.00040 0.00056 -0.00017 0.00040 1.08412 D3 -0.19880 0.00041 0.00057 0.00001 0.00057 -0.19823 D4 -3.10749 -0.00039 0.00059 -0.00007 0.00052 -3.10697 D5 1.89551 0.00040 0.00053 -0.00016 0.00036 1.89588 D6 -1.01318 -0.00041 0.00055 -0.00024 0.00031 -1.01287 D7 0.20944 -0.00369 0.00000 0.00000 0.00000 0.20944 D8 -2.98234 -0.00046 -0.00006 -0.00016 -0.00022 -2.98255 D9 3.10908 -0.00280 -0.00002 0.00007 0.00005 3.10913 D10 -0.08270 0.00044 -0.00008 -0.00009 -0.00017 -0.08286 D11 -1.11442 0.00040 -0.00039 -0.00014 -0.00053 -1.11495 D12 0.98636 0.00041 -0.00039 -0.00006 -0.00045 0.98591 D13 3.08529 0.00040 -0.00044 -0.00016 -0.00060 3.08469 D14 2.26257 -0.00041 -0.00037 -0.00021 -0.00058 2.26199 D15 -1.91983 -0.00040 -0.00037 -0.00013 -0.00050 -1.92033 D16 0.17910 -0.00041 -0.00042 -0.00023 -0.00065 0.17845 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001152 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.570643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4532 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3611 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.4498 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2157 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0936 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0957 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4849 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.4912 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.5592 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.3504 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.515 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4232 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1341 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 117.3194 -DE/DX = 0.0004 ! ! A9 A(3,2,9) 121.1471 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 125.7103 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 112.1287 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.0969 -DE/DX = 0.0001 ! ! A13 A(2,9,10) 110.5394 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.3688 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.7143 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2401 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.3038 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5941 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -131.2517 -DE/DX = 0.0004 ! ! D2 D(5,1,2,9) 62.0926 -DE/DX = -0.0004 ! ! D3 D(6,1,2,3) -11.3903 -DE/DX = 0.0004 ! ! D4 D(6,1,2,9) -178.046 -DE/DX = -0.0004 ! ! D5 D(7,1,2,3) 108.605 -DE/DX = 0.0004 ! ! D6 D(7,1,2,9) -58.0507 -DE/DX = -0.0004 ! ! D7 D(1,2,3,4) 11.9999 -DE/DX = -0.0037 ! ! D8 D(1,2,3,8) -170.8753 -DE/DX = -0.0005 ! ! D9 D(9,2,3,4) 178.137 -DE/DX = -0.0028 ! ! D10 D(9,2,3,8) -4.7382 -DE/DX = 0.0004 ! ! D11 D(1,2,9,10) -63.8515 -DE/DX = 0.0004 ! ! D12 D(1,2,9,11) 56.5143 -DE/DX = 0.0004 ! ! D13 D(1,2,9,12) 176.7742 -DE/DX = 0.0004 ! ! D14 D(3,2,9,10) 129.636 -DE/DX = -0.0004 ! ! D15 D(3,2,9,11) -109.9982 -DE/DX = -0.0004 ! ! D16 D(3,2,9,12) 10.2617 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01165259 RMS(Int)= 0.01025215 Iteration 2 RMS(Cart)= 0.00028946 RMS(Int)= 0.01024931 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.01024931 Iteration 1 RMS(Cart)= 0.00504554 RMS(Int)= 0.00441711 Iteration 2 RMS(Cart)= 0.00218097 RMS(Int)= 0.00492852 Iteration 3 RMS(Cart)= 0.00094118 RMS(Int)= 0.00541337 Iteration 4 RMS(Cart)= 0.00040588 RMS(Int)= 0.00565817 Iteration 5 RMS(Cart)= 0.00017498 RMS(Int)= 0.00576932 Iteration 6 RMS(Cart)= 0.00007543 RMS(Int)= 0.00581821 Iteration 7 RMS(Cart)= 0.00003251 RMS(Int)= 0.00583946 Iteration 8 RMS(Cart)= 0.00001401 RMS(Int)= 0.00584865 Iteration 9 RMS(Cart)= 0.00000604 RMS(Int)= 0.00585261 Iteration 10 RMS(Cart)= 0.00000260 RMS(Int)= 0.00585432 Iteration 11 RMS(Cart)= 0.00000112 RMS(Int)= 0.00585506 Iteration 12 RMS(Cart)= 0.00000048 RMS(Int)= 0.00585538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004963 0.008996 0.003787 2 7 0 0.008808 0.101344 1.453995 3 6 0 1.173914 -0.051888 2.140856 4 8 0 2.290387 0.038112 1.668054 5 1 0 -0.554992 0.849382 -0.427883 6 1 0 1.022156 0.029191 -0.352731 7 1 0 -0.483716 -0.921999 -0.317724 8 1 0 1.004698 -0.130260 3.229939 9 6 0 -1.275445 0.030526 2.123120 10 1 0 -1.896778 0.888944 1.852871 11 1 0 -1.816462 -0.883141 1.852945 12 1 0 -1.128294 0.040795 3.203192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453211 0.000000 3 C 2.441418 1.361150 0.000000 4 O 2.835359 2.292471 1.215794 0.000000 5 H 1.093215 2.102117 3.224876 3.625919 0.000000 6 H 1.087421 2.072761 2.499516 2.385804 1.779257 7 H 1.095137 2.104472 3.090218 3.544118 1.776234 8 H 3.383322 2.049247 1.104933 2.029983 4.095363 9 C 2.471065 1.449844 2.450809 3.594760 2.774382 10 H 2.787900 2.100160 3.224476 4.276730 2.646469 11 H 2.738033 2.111867 3.117086 4.212968 3.129716 12 H 3.391029 2.087189 2.537186 3.747538 3.763934 6 7 8 9 10 6 H 0.000000 7 H 1.781471 0.000000 8 H 3.586259 3.927867 0.000000 9 C 3.377693 2.737125 2.539676 0.000000 10 H 3.758195 3.160338 3.369518 1.093604 0.000000 11 H 3.708788 2.547454 3.228295 1.095665 1.773904 12 H 4.155618 3.706657 2.140007 1.090099 1.770110 11 12 11 H 0.000000 12 H 1.774937 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9428211 4.1789869 2.9597277 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5579861415 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.66D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.007227 0.004307 0.002818 Rot= 0.999990 0.000526 0.000568 -0.004497 Ang= 0.52 deg. 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) = -248.593450019 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001500731 0.003413759 -0.000447556 2 7 -0.002871016 -0.009210476 -0.001541051 3 6 0.000883341 0.018609787 0.002501319 4 8 0.000059987 -0.008726867 -0.001323798 5 1 0.000178850 -0.000031199 -0.000107870 6 1 0.000048261 0.000268821 -0.000191282 7 1 -0.000147028 -0.000024801 0.000104504 8 1 0.000040458 -0.003066025 -0.000019084 9 6 0.000338908 -0.001354686 0.000982218 10 1 0.000351406 0.000041968 -0.000095710 11 1 -0.000283633 0.000001855 0.000053012 12 1 -0.000100264 0.000077865 0.000085295 ------------------------------------------------------------------- Cartesian Forces: Max 0.018609787 RMS 0.003921378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008858926 RMS 0.001923206 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00128 0.00224 0.00758 0.05150 0.07341 Eigenvalues --- 0.07473 0.07573 0.07755 0.15561 0.15853 Eigenvalues --- 0.16001 0.16086 0.16190 0.16361 0.17499 Eigenvalues --- 0.24117 0.24405 0.26817 0.33258 0.34116 Eigenvalues --- 0.34268 0.34312 0.34337 0.34833 0.35160 Eigenvalues --- 0.37349 0.38962 0.52448 0.956841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.70683140D-04 EMin= 1.28268572D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02498931 RMS(Int)= 0.00069087 Iteration 2 RMS(Cart)= 0.00085619 RMS(Int)= 0.00027966 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00027966 Iteration 1 RMS(Cart)= 0.00002642 RMS(Int)= 0.00002226 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00002483 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00002726 Iteration 4 RMS(Cart)= 0.00000207 RMS(Int)= 0.00002847 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00002902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74617 0.00040 0.00000 0.00181 0.00181 2.74798 R2 2.06588 -0.00007 0.00000 -0.00079 -0.00079 2.06509 R3 2.05493 0.00011 0.00000 0.00018 0.00018 2.05511 R4 2.06951 0.00005 0.00000 0.00056 0.00056 2.07007 R5 2.57220 0.00066 0.00000 0.00300 0.00300 2.57520 R6 2.73981 0.00026 0.00000 0.00192 0.00192 2.74173 R7 2.29752 -0.00008 0.00000 -0.00099 -0.00099 2.29653 R8 2.08802 0.00019 0.00000 0.00040 0.00040 2.08842 R9 2.06661 -0.00014 0.00000 -0.00088 -0.00088 2.06573 R10 2.07051 0.00013 0.00000 0.00066 0.00066 2.07117 R11 2.05999 0.00007 0.00000 0.00004 0.00004 2.06003 A1 1.92833 0.00015 0.00000 0.00051 0.00051 1.92884 A2 1.89341 0.00022 0.00000 0.00078 0.00078 1.89419 A3 1.92958 -0.00021 0.00000 -0.00129 -0.00129 1.92829 A4 1.90868 -0.00029 0.00000 -0.00091 -0.00091 1.90777 A5 1.89403 -0.00000 0.00000 0.00045 0.00045 1.89448 A6 1.90970 0.00013 0.00000 0.00047 0.00047 1.91017 A7 2.09964 -0.00074 0.00000 -0.00809 -0.00889 2.09075 A8 2.03651 0.00216 0.00000 0.00218 0.00128 2.03779 A9 2.11744 -0.00122 0.00000 -0.01090 -0.01166 2.10578 A10 2.19134 0.00103 0.00000 0.00333 0.00266 2.19399 A11 1.95441 0.00054 0.00000 0.00374 0.00307 1.95748 A12 2.12844 -0.00013 0.00000 0.00139 0.00072 2.12916 A13 1.92930 -0.00063 0.00000 -0.00352 -0.00352 1.92578 A14 1.94369 0.00047 0.00000 0.00264 0.00264 1.94633 A15 1.91478 0.00018 0.00000 0.00053 0.00053 1.91531 A16 1.88923 0.00004 0.00000 0.00026 0.00027 1.88950 A17 1.89035 0.00005 0.00000 -0.00093 -0.00094 1.88942 A18 1.89529 -0.00011 0.00000 0.00099 0.00099 1.89628 D1 -2.30168 0.00037 0.00000 -0.05701 -0.05709 -2.35877 D2 1.09547 -0.00032 0.00000 0.01568 0.01576 1.11122 D3 -0.20958 0.00024 0.00000 -0.05734 -0.05742 -0.26700 D4 -3.09562 -0.00045 0.00000 0.01535 0.01543 -3.08019 D5 1.88452 0.00041 0.00000 -0.05706 -0.05714 1.82738 D6 -1.00152 -0.00028 0.00000 0.01563 0.01571 -0.98581 D7 0.31416 -0.00886 0.00000 0.00000 -0.00000 0.31416 D8 -2.96959 0.00234 0.00000 0.06657 0.06641 -2.90318 D9 -3.09500 -0.00763 0.00000 -0.07415 -0.07380 3.11438 D10 -0.09557 0.00357 0.00000 -0.00758 -0.00738 -0.10295 D11 -1.12644 0.00031 0.00000 -0.02177 -0.02179 -1.14823 D12 0.97442 0.00025 0.00000 -0.02205 -0.02208 0.95234 D13 3.07320 0.00053 0.00000 -0.01876 -0.01879 3.05441 D14 2.27349 -0.00047 0.00000 0.05124 0.05127 2.32476 D15 -1.90883 -0.00053 0.00000 0.05096 0.05098 -1.85785 D16 0.18995 -0.00025 0.00000 0.05425 0.05428 0.24422 Item Value Threshold Converged? Maximum Force 0.003458 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.075472 0.001800 NO RMS Displacement 0.025127 0.001200 NO Predicted change in Energy=-2.911630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002926 0.017754 0.003438 2 7 0 0.006641 0.141282 1.452316 3 6 0 1.169142 -0.040789 2.139695 4 8 0 2.287270 -0.001716 1.665199 5 1 0 -0.569573 0.836439 -0.446979 6 1 0 1.023887 0.052313 -0.353145 7 1 0 -0.461718 -0.930388 -0.297418 8 1 0 0.997465 -0.158859 3.225021 9 6 0 -1.274564 0.037559 2.125183 10 1 0 -1.916146 0.879591 1.852599 11 1 0 -1.794177 -0.890178 1.859555 12 1 0 -1.125987 0.056991 3.204958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454166 0.000000 3 C 2.437368 1.362736 0.000000 4 O 2.829634 2.295003 1.215271 0.000000 5 H 1.092799 2.102995 3.237830 3.650391 0.000000 6 H 1.087515 2.074221 2.498803 2.381758 1.778418 7 H 1.095435 2.104616 3.064410 3.503032 1.776424 8 H 3.377954 2.052876 1.105146 2.030107 4.114585 9 C 2.473714 1.450860 2.445005 3.591628 2.784105 10 H 2.796887 2.098199 3.232418 4.298899 2.665179 11 H 2.734610 2.114876 3.095351 4.181549 3.130648 12 H 3.393013 2.088469 2.532186 3.744947 3.775417 6 7 8 9 10 6 H 0.000000 7 H 1.782085 0.000000 8 H 3.584490 3.889994 0.000000 9 C 3.380119 2.732515 2.531865 0.000000 10 H 3.767425 3.164485 3.383940 1.093137 0.000000 11 H 3.704836 2.535665 3.192584 1.096016 1.773981 12 H 4.157172 3.699028 2.134489 1.090122 1.769151 11 12 11 H 0.000000 12 H 1.775870 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9276480 4.1884864 2.9646692 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5788620104 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.79D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.003105 0.013677 -0.001158 Rot= 0.999989 -0.000550 -0.000128 0.004685 Ang= -0.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.593742143 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000968238 0.003972254 -0.000515429 2 7 -0.001542780 -0.008949543 -0.000253444 3 6 0.001201499 0.010239065 0.001708218 4 8 -0.000481359 -0.005320473 -0.001043673 5 1 0.000003192 0.000021035 -0.000020138 6 1 -0.000045954 0.000067425 -0.000029467 7 1 0.000000821 0.000018458 -0.000007242 8 1 0.000019992 -0.000057002 -0.000025686 9 6 -0.000050459 -0.000037718 0.000213394 10 1 -0.000043129 0.000000775 0.000001630 11 1 -0.000002461 0.000005334 -0.000001996 12 1 -0.000027600 0.000040392 -0.000026168 ------------------------------------------------------------------- Cartesian Forces: Max 0.010239065 RMS 0.002573458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005803008 RMS 0.001147415 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-04 DEPred=-2.91D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 7.1352D-01 5.2164D-01 Trust test= 1.00D+00 RLast= 1.74D-01 DXMaxT set to 5.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00226 0.00786 0.05055 0.07326 Eigenvalues --- 0.07477 0.07584 0.07749 0.15563 0.15852 Eigenvalues --- 0.16002 0.16085 0.16193 0.16361 0.17504 Eigenvalues --- 0.23623 0.23900 0.26867 0.33258 0.34115 Eigenvalues --- 0.34270 0.34312 0.34337 0.34834 0.35161 Eigenvalues --- 0.37309 0.38959 0.52395 0.956911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.17264506D-06 EMin= 1.29079191D-03 Quartic linear search produced a step of 0.03151. Iteration 1 RMS(Cart)= 0.00735033 RMS(Int)= 0.00003469 Iteration 2 RMS(Cart)= 0.00003483 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001015 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74798 0.00022 0.00006 0.00057 0.00063 2.74860 R2 2.06509 0.00002 -0.00002 -0.00010 -0.00012 2.06497 R3 2.05511 -0.00003 0.00001 -0.00012 -0.00012 2.05499 R4 2.07007 -0.00002 0.00002 0.00010 0.00011 2.07019 R5 2.57520 0.00030 0.00009 0.00069 0.00079 2.57599 R6 2.74173 0.00020 0.00006 0.00063 0.00069 2.74242 R7 2.29653 -0.00021 -0.00003 -0.00021 -0.00024 2.29629 R8 2.08842 -0.00002 0.00001 -0.00011 -0.00010 2.08833 R9 2.06573 0.00003 -0.00003 -0.00002 -0.00005 2.06568 R10 2.07117 -0.00000 0.00002 0.00008 0.00010 2.07127 R11 2.06003 -0.00003 0.00000 -0.00010 -0.00010 2.05993 A1 1.92884 -0.00001 0.00002 -0.00105 -0.00103 1.92780 A2 1.89419 0.00005 0.00002 0.00033 0.00036 1.89455 A3 1.92829 0.00002 -0.00004 0.00092 0.00087 1.92916 A4 1.90777 -0.00005 -0.00003 0.00014 0.00011 1.90788 A5 1.89448 -0.00001 0.00001 0.00003 0.00004 1.89452 A6 1.91017 0.00000 0.00001 -0.00037 -0.00036 1.90981 A7 2.09075 -0.00022 -0.00028 -0.00042 -0.00073 2.09002 A8 2.03779 0.00095 0.00004 0.00009 0.00010 2.03788 A9 2.10578 -0.00034 -0.00037 -0.00080 -0.00120 2.10459 A10 2.19399 -0.00010 0.00008 -0.00088 -0.00082 2.19318 A11 1.95748 0.00024 0.00010 0.00050 0.00058 1.95806 A12 2.12916 0.00020 0.00002 0.00032 0.00032 2.12948 A13 1.92578 0.00003 -0.00011 -0.00008 -0.00019 1.92558 A14 1.94633 -0.00001 0.00008 0.00029 0.00038 1.94671 A15 1.91531 0.00003 0.00002 0.00011 0.00013 1.91544 A16 1.88950 -0.00002 0.00001 -0.00019 -0.00018 1.88932 A17 1.88942 -0.00004 -0.00003 -0.00021 -0.00024 1.88917 A18 1.89628 0.00000 0.00003 0.00006 0.00009 1.89637 D1 -2.35877 0.00059 -0.00180 -0.01503 -0.01683 -2.37560 D2 1.11122 -0.00060 0.00050 -0.01120 -0.01070 1.10052 D3 -0.26700 0.00055 -0.00181 -0.01528 -0.01709 -0.28409 D4 -3.08019 -0.00064 0.00049 -0.01145 -0.01097 -3.09116 D5 1.82738 0.00059 -0.00180 -0.01498 -0.01678 1.81060 D6 -0.98581 -0.00059 0.00050 -0.01115 -0.01065 -0.99646 D7 0.31416 -0.00580 -0.00000 0.00000 0.00000 0.31416 D8 -2.90318 -0.00069 0.00209 -0.00088 0.00120 -2.90198 D9 3.11438 -0.00433 -0.00233 -0.00380 -0.00611 3.10827 D10 -0.10295 0.00079 -0.00023 -0.00469 -0.00491 -0.10786 D11 -1.14823 0.00063 -0.00069 0.00564 0.00495 -1.14328 D12 0.95234 0.00062 -0.00070 0.00554 0.00484 0.95718 D13 3.05441 0.00064 -0.00059 0.00588 0.00529 3.05970 D14 2.32476 -0.00059 0.00162 0.00942 0.01104 2.33580 D15 -1.85785 -0.00061 0.00161 0.00932 0.01093 -1.84693 D16 0.24422 -0.00059 0.00171 0.00966 0.01137 0.25560 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.024870 0.001800 NO RMS Displacement 0.007350 0.001200 NO Predicted change in Energy=-1.498768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002444 0.019322 0.003249 2 7 0 0.006886 0.143715 1.452388 3 6 0 1.168763 -0.044583 2.139972 4 8 0 2.286551 -0.011784 1.664527 5 1 0 -0.578803 0.831721 -0.446069 6 1 0 1.023427 0.065474 -0.354540 7 1 0 -0.450710 -0.933879 -0.297705 8 1 0 0.997043 -0.162469 3.225259 9 6 0 -1.274593 0.039619 2.125459 10 1 0 -1.918318 0.878502 1.848351 11 1 0 -1.791827 -0.890797 1.864386 12 1 0 -1.126661 0.065158 3.205142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454498 0.000000 3 C 2.437498 1.363153 0.000000 4 O 2.828482 2.294788 1.215143 0.000000 5 H 1.092734 2.102504 3.241836 3.657371 0.000000 6 H 1.087453 2.074721 2.501166 2.382873 1.778384 7 H 1.095495 2.105571 3.058727 3.491878 1.776447 8 H 3.378368 2.053590 1.105094 2.030128 4.117081 9 C 2.474379 1.451224 2.444850 3.591218 2.779263 10 H 2.795204 2.098359 3.235306 4.302014 2.657226 11 H 2.737524 2.115496 3.091459 4.176813 3.126771 12 H 3.393830 2.088838 2.532904 3.745588 3.770823 6 7 8 9 10 6 H 0.000000 7 H 1.781858 0.000000 8 H 3.587146 3.886173 0.000000 9 C 3.381118 2.738285 2.531943 0.000000 10 H 3.763988 3.169251 3.388042 1.093112 0.000000 11 H 3.709951 2.544619 3.187512 1.096067 1.773887 12 H 4.158631 3.704716 2.135963 1.090069 1.768935 11 12 11 H 0.000000 12 H 1.775928 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9230758 4.1897752 2.9650221 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5689333815 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.81D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000372 0.000967 -0.000117 Rot= 0.999999 -0.000360 -0.000021 0.001274 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.593743691 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000884065 0.004011974 -0.000366709 2 7 -0.001545877 -0.008950324 -0.000043725 3 6 0.001003392 0.010093707 0.001364737 4 8 -0.000322010 -0.005224764 -0.000971185 5 1 0.000010054 0.000020657 -0.000009158 6 1 -0.000013387 0.000023952 -0.000000376 7 1 -0.000003483 0.000017008 0.000021544 8 1 -0.000008853 0.000003038 -0.000014385 9 6 -0.000013248 -0.000020659 0.000039654 10 1 0.000003594 0.000006653 -0.000005357 11 1 -0.000000852 0.000005164 -0.000005554 12 1 0.000006605 0.000013594 -0.000009485 ------------------------------------------------------------------- Cartesian Forces: Max 0.010093707 RMS 0.002541950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005689429 RMS 0.001121549 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 4 out of 61 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 DE= -1.55D-06 DEPred=-1.50D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.7728D-01 1.2448D-01 Trust test= 1.03D+00 RLast= 4.15D-02 DXMaxT set to 5.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00138 0.00219 0.00792 0.05024 0.07296 Eigenvalues --- 0.07476 0.07568 0.07720 0.15601 0.15866 Eigenvalues --- 0.15998 0.16075 0.16231 0.16365 0.17506 Eigenvalues --- 0.23293 0.23821 0.26399 0.33249 0.34127 Eigenvalues --- 0.34258 0.34308 0.34350 0.34822 0.35150 Eigenvalues --- 0.37080 0.38981 0.51530 0.953401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.92782105D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85812 0.14188 Iteration 1 RMS(Cart)= 0.00112339 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74860 -0.00000 -0.00009 0.00009 0.00000 2.74860 R2 2.06497 0.00001 0.00002 0.00005 0.00007 2.06503 R3 2.05499 -0.00001 0.00002 -0.00005 -0.00003 2.05496 R4 2.07019 -0.00002 -0.00002 -0.00006 -0.00008 2.07011 R5 2.57599 0.00009 -0.00011 0.00025 0.00014 2.57613 R6 2.74242 0.00001 -0.00010 0.00012 0.00002 2.74244 R7 2.29629 -0.00006 0.00003 -0.00009 -0.00005 2.29624 R8 2.08833 -0.00001 0.00001 -0.00005 -0.00004 2.08829 R9 2.06568 0.00000 0.00001 0.00002 0.00002 2.06571 R10 2.07127 -0.00000 -0.00001 -0.00000 -0.00002 2.07125 R11 2.05993 -0.00001 0.00001 -0.00004 -0.00002 2.05991 A1 1.92780 0.00000 0.00015 -0.00004 0.00011 1.92791 A2 1.89455 0.00000 -0.00005 0.00007 0.00002 1.89456 A3 1.92916 -0.00002 -0.00012 -0.00005 -0.00018 1.92899 A4 1.90788 -0.00002 -0.00002 -0.00026 -0.00028 1.90760 A5 1.89452 0.00001 -0.00001 0.00007 0.00006 1.89458 A6 1.90981 0.00002 0.00005 0.00022 0.00027 1.91008 A7 2.09002 -0.00020 0.00010 0.00006 0.00016 2.09018 A8 2.03788 0.00082 -0.00001 0.00022 0.00020 2.03809 A9 2.10459 -0.00023 0.00017 -0.00011 0.00006 2.10464 A10 2.19318 0.00010 0.00012 -0.00019 -0.00007 2.19311 A11 1.95806 0.00010 -0.00008 0.00006 -0.00002 1.95804 A12 2.12948 0.00013 -0.00005 0.00014 0.00009 2.12958 A13 1.92558 -0.00001 0.00003 -0.00011 -0.00009 1.92550 A14 1.94671 0.00000 -0.00005 0.00009 0.00003 1.94674 A15 1.91544 -0.00001 -0.00002 -0.00003 -0.00004 1.91539 A16 1.88932 0.00000 0.00003 -0.00002 0.00000 1.88932 A17 1.88917 0.00000 0.00003 -0.00007 -0.00003 1.88914 A18 1.89637 0.00001 -0.00001 0.00014 0.00013 1.89650 D1 -2.37560 0.00061 0.00239 0.00067 0.00306 -2.37254 D2 1.10052 -0.00059 0.00152 0.00019 0.00170 1.10223 D3 -0.28409 0.00059 0.00243 0.00037 0.00280 -0.28130 D4 -3.09116 -0.00061 0.00156 -0.00012 0.00144 -3.08972 D5 1.81060 0.00061 0.00238 0.00065 0.00303 1.81363 D6 -0.99646 -0.00059 0.00151 0.00016 0.00167 -0.99479 D7 0.31416 -0.00569 -0.00000 0.00000 0.00000 0.31416 D8 -2.90198 -0.00073 -0.00017 0.00020 0.00003 -2.90195 D9 3.10827 -0.00424 0.00087 0.00057 0.00144 3.10971 D10 -0.10786 0.00072 0.00070 0.00077 0.00147 -0.10639 D11 -1.14328 0.00061 -0.00070 0.00110 0.00039 -1.14289 D12 0.95718 0.00061 -0.00069 0.00105 0.00036 0.95754 D13 3.05970 0.00062 -0.00075 0.00126 0.00051 3.06021 D14 2.33580 -0.00061 -0.00157 0.00057 -0.00100 2.33480 D15 -1.84693 -0.00061 -0.00155 0.00052 -0.00103 -1.84796 D16 0.25560 -0.00060 -0.00161 0.00073 -0.00088 0.25472 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003550 0.001800 NO RMS Displacement 0.001124 0.001200 YES Predicted change in Energy=-6.587783D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002465 0.019123 0.003144 2 7 0 0.006797 0.143090 1.452321 3 6 0 1.168859 -0.044162 2.140026 4 8 0 2.286607 -0.010028 1.664653 5 1 0 -0.577098 0.832781 -0.446191 6 1 0 1.023534 0.063595 -0.354443 7 1 0 -0.452554 -0.933120 -0.297977 8 1 0 0.997116 -0.162547 3.225236 9 6 0 -1.274639 0.039220 2.125532 10 1 0 -1.918219 0.878210 1.848362 11 1 0 -1.792062 -0.891115 1.864580 12 1 0 -1.126561 0.064953 3.205177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454499 0.000000 3 C 2.437677 1.363227 0.000000 4 O 2.828659 2.294790 1.215116 0.000000 5 H 1.092769 2.102607 3.241282 3.656063 0.000000 6 H 1.087437 2.074721 2.501021 2.382755 1.778226 7 H 1.095454 2.105415 3.059916 3.493854 1.776481 8 H 3.378468 2.053624 1.105075 2.030141 4.116820 9 C 2.474542 1.451234 2.444963 3.591282 2.780298 10 H 2.795170 2.098318 3.235102 4.301544 2.658127 11 H 2.737906 2.115521 3.091965 4.177538 3.128516 12 H 3.393922 2.088806 2.532865 3.745471 3.771466 6 7 8 9 10 6 H 0.000000 7 H 1.781983 0.000000 8 H 3.586912 3.886947 0.000000 9 C 3.381193 2.737638 2.531982 0.000000 10 H 3.764287 3.167943 3.387940 1.093125 0.000000 11 H 3.709867 2.544150 3.187743 1.096059 1.773891 12 H 4.158582 3.704392 2.135922 1.090057 1.768915 11 12 11 H 0.000000 12 H 1.775995 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9221500 4.1896173 2.9648004 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5654645900 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.81D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000054 -0.000169 0.000022 Rot= 1.000000 0.000044 0.000007 -0.000220 Ang= 0.03 deg. 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) = -248.593743763 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000862652 0.004053736 -0.000340843 2 7 -0.001488438 -0.008948568 0.000006250 3 6 0.000906320 0.010114648 0.001313923 4 8 -0.000279647 -0.005240863 -0.000976823 5 1 0.000000525 0.000004039 -0.000003946 6 1 0.000000667 0.000006972 0.000003682 7 1 -0.000000465 0.000004186 0.000003125 8 1 -0.000006741 0.000005035 -0.000004889 9 6 0.000003405 -0.000006757 0.000004379 10 1 -0.000001271 0.000001255 -0.000000875 11 1 -0.000000244 0.000001967 -0.000001278 12 1 0.000003237 0.000004350 -0.000002703 ------------------------------------------------------------------- Cartesian Forces: Max 0.010114648 RMS 0.002543722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005699014 RMS 0.001123348 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 4 out of 61 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= -7.21D-08 DEPred=-6.59D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.49D-03 DXMaxT set to 5.22D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00142 0.00219 0.00793 0.05067 0.07064 Eigenvalues --- 0.07443 0.07489 0.07686 0.15207 0.15754 Eigenvalues --- 0.15968 0.16012 0.16255 0.16381 0.17584 Eigenvalues --- 0.23089 0.23841 0.26983 0.33168 0.33978 Eigenvalues --- 0.34215 0.34306 0.34332 0.34806 0.35158 Eigenvalues --- 0.37715 0.39078 0.48149 0.942531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.26630959D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07220 -0.06228 -0.00992 Iteration 1 RMS(Cart)= 0.00005517 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74860 -0.00002 0.00001 -0.00005 -0.00004 2.74857 R2 2.06503 0.00000 0.00000 0.00001 0.00002 2.06505 R3 2.05496 -0.00000 -0.00000 0.00000 -0.00000 2.05496 R4 2.07011 -0.00001 -0.00000 -0.00001 -0.00002 2.07009 R5 2.57613 0.00003 0.00002 0.00005 0.00007 2.57619 R6 2.74244 -0.00000 0.00001 -0.00002 -0.00001 2.74243 R7 2.29624 -0.00002 -0.00001 -0.00003 -0.00003 2.29620 R8 2.08829 -0.00000 -0.00000 -0.00001 -0.00002 2.08827 R9 2.06571 0.00000 0.00000 0.00000 0.00001 2.06571 R10 2.07125 -0.00000 -0.00000 -0.00000 -0.00000 2.07125 R11 2.05991 -0.00000 -0.00000 -0.00001 -0.00001 2.05990 A1 1.92791 0.00000 -0.00000 0.00000 0.00000 1.92791 A2 1.89456 -0.00001 0.00000 -0.00006 -0.00005 1.89451 A3 1.92899 0.00000 -0.00000 0.00002 0.00002 1.92901 A4 1.90760 -0.00000 -0.00002 -0.00004 -0.00005 1.90755 A5 1.89458 0.00000 0.00000 0.00002 0.00002 1.89460 A6 1.91008 0.00001 0.00002 0.00005 0.00007 1.91015 A7 2.09018 -0.00021 0.00000 -0.00000 0.00000 2.09018 A8 2.03809 0.00081 0.00002 0.00002 0.00004 2.03812 A9 2.10464 -0.00021 -0.00001 -0.00001 -0.00002 2.10462 A10 2.19311 0.00012 -0.00001 0.00004 0.00003 2.19313 A11 1.95804 0.00010 0.00000 -0.00008 -0.00008 1.95796 A12 2.12958 0.00011 0.00001 0.00004 0.00004 2.12962 A13 1.92550 -0.00000 -0.00001 -0.00001 -0.00002 1.92548 A14 1.94674 0.00000 0.00001 0.00001 0.00002 1.94675 A15 1.91539 -0.00001 -0.00000 -0.00003 -0.00003 1.91536 A16 1.88932 -0.00000 -0.00000 -0.00000 -0.00000 1.88932 A17 1.88914 0.00000 -0.00000 -0.00000 -0.00001 1.88914 A18 1.89650 0.00000 0.00001 0.00004 0.00005 1.89655 D1 -2.37254 0.00060 0.00005 0.00004 0.00009 -2.37245 D2 1.10223 -0.00060 0.00002 0.00001 0.00002 1.10225 D3 -0.28130 0.00060 0.00003 -0.00004 -0.00001 -0.28130 D4 -3.08972 -0.00060 -0.00000 -0.00007 -0.00008 -3.08979 D5 1.81363 0.00060 0.00005 0.00000 0.00005 1.81369 D6 -0.99479 -0.00060 0.00002 -0.00003 -0.00001 -0.99480 D7 0.31416 -0.00570 0.00000 0.00000 0.00000 0.31416 D8 -2.90195 -0.00073 0.00001 -0.00008 -0.00006 -2.90201 D9 3.10971 -0.00426 0.00004 0.00003 0.00008 3.10979 D10 -0.10639 0.00072 0.00006 -0.00004 0.00002 -0.10638 D11 -1.14289 0.00061 0.00008 -0.00000 0.00007 -1.14282 D12 0.95754 0.00061 0.00007 -0.00001 0.00007 0.95760 D13 3.06021 0.00061 0.00009 0.00003 0.00012 3.06033 D14 2.33480 -0.00061 0.00004 -0.00004 0.00000 2.33480 D15 -1.84796 -0.00061 0.00003 -0.00004 -0.00000 -1.84796 D16 0.25472 -0.00061 0.00005 -0.00001 0.00004 0.25476 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000137 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.118813D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4545 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3632 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4512 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2151 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1051 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0931 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0961 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4612 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.5503 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.5228 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.2977 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.5516 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4398 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.7584 -DE/DX = -0.0002 ! ! A8 A(1,2,9) 116.7737 -DE/DX = 0.0008 ! ! A9 A(3,2,9) 120.5872 -DE/DX = -0.0002 ! ! A10 A(2,3,4) 125.6557 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 112.1873 -DE/DX = 0.0001 ! ! A12 A(4,3,8) 122.0158 -DE/DX = 0.0001 ! ! A13 A(2,9,10) 110.3229 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.5399 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.744 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.25 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2399 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6614 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -135.9364 -DE/DX = 0.0006 ! ! D2 D(5,1,2,9) 63.1529 -DE/DX = -0.0006 ! ! D3 D(6,1,2,3) -16.1171 -DE/DX = 0.0006 ! ! D4 D(6,1,2,9) -177.0278 -DE/DX = -0.0006 ! ! D5 D(7,1,2,3) 103.9135 -DE/DX = 0.0006 ! ! D6 D(7,1,2,9) -56.9971 -DE/DX = -0.0006 ! ! D7 D(1,2,3,4) 17.9999 -DE/DX = -0.0057 ! ! D8 D(1,2,3,8) -166.2693 -DE/DX = -0.0007 ! ! D9 D(9,2,3,4) 178.1733 -DE/DX = -0.0043 ! ! D10 D(9,2,3,8) -6.096 -DE/DX = 0.0007 ! ! D11 D(1,2,9,10) -65.4829 -DE/DX = 0.0006 ! ! D12 D(1,2,9,11) 54.8628 -DE/DX = 0.0006 ! ! D13 D(1,2,9,12) 175.3373 -DE/DX = 0.0006 ! ! D14 D(3,2,9,10) 133.774 -DE/DX = -0.0006 ! ! D15 D(3,2,9,11) -105.8803 -DE/DX = -0.0006 ! ! D16 D(3,2,9,12) 14.5942 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01215684 RMS(Int)= 0.01021397 Iteration 2 RMS(Cart)= 0.00028415 RMS(Int)= 0.01021112 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.01021112 Iteration 1 RMS(Cart)= 0.00522878 RMS(Int)= 0.00436759 Iteration 2 RMS(Cart)= 0.00224388 RMS(Int)= 0.00487230 Iteration 3 RMS(Cart)= 0.00096111 RMS(Int)= 0.00534689 Iteration 4 RMS(Cart)= 0.00041135 RMS(Int)= 0.00558449 Iteration 5 RMS(Cart)= 0.00017600 RMS(Int)= 0.00569150 Iteration 6 RMS(Cart)= 0.00007529 RMS(Int)= 0.00573819 Iteration 7 RMS(Cart)= 0.00003221 RMS(Int)= 0.00575832 Iteration 8 RMS(Cart)= 0.00001378 RMS(Int)= 0.00576696 Iteration 9 RMS(Cart)= 0.00000589 RMS(Int)= 0.00577067 Iteration 10 RMS(Cart)= 0.00000252 RMS(Int)= 0.00577225 Iteration 11 RMS(Cart)= 0.00000108 RMS(Int)= 0.00577293 Iteration 12 RMS(Cart)= 0.00000046 RMS(Int)= 0.00577322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008002 0.013894 0.006025 2 7 0 0.014318 0.144867 1.454428 3 6 0 1.174146 -0.064574 2.139597 4 8 0 2.293955 0.043132 1.679917 5 1 0 -0.576372 0.832224 -0.442818 6 1 0 1.015592 0.044321 -0.359854 7 1 0 -0.471873 -0.934323 -0.286764 8 1 0 0.998357 -0.185892 3.223828 9 6 0 -1.271182 0.042662 2.120100 10 1 0 -1.909187 0.886668 1.845257 11 1 0 -1.791723 -0.883326 1.850044 12 1 0 -1.128714 0.060346 3.200661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454484 0.000000 3 C 2.440442 1.363276 0.000000 4 O 2.846361 2.293020 1.215269 0.000000 5 H 1.092780 2.102598 3.246140 3.656152 0.000000 6 H 1.087446 2.074676 2.506841 2.407255 1.778208 7 H 1.095453 2.105418 3.058278 3.531721 1.776502 8 H 3.377414 2.051465 1.105068 2.028470 4.118328 9 C 2.462877 1.451232 2.447755 3.592209 2.770328 10 H 2.785500 2.098305 3.240129 4.290139 2.648518 11 H 2.717917 2.115532 3.090400 4.192855 3.110853 12 H 3.385831 2.088778 2.538626 3.745347 3.765079 6 7 8 9 10 6 H 0.000000 7 H 1.782032 0.000000 8 H 3.591110 3.878914 0.000000 9 C 3.373353 2.717791 2.534020 0.000000 10 H 3.758510 3.150776 3.391850 1.093131 0.000000 11 H 3.691233 2.512081 3.187200 1.096060 1.773894 12 H 4.156389 3.685504 2.141401 1.090056 1.768916 11 12 11 H 0.000000 12 H 1.776025 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9549100 4.1718437 2.9624756 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5324568735 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.78D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.010141 0.004220 0.003938 Rot= 0.999990 0.000519 0.000805 -0.004424 Ang= 0.52 deg. 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) = -248.592223137 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002380903 0.004722989 -0.000775550 2 7 -0.004414777 -0.012014616 -0.002126376 3 6 0.001482658 0.021667644 0.004069475 4 8 -0.000008776 -0.010349057 -0.002245648 5 1 0.000172657 -0.000024317 -0.000101043 6 1 0.000066125 0.000252904 -0.000265954 7 1 -0.000126322 -0.000013807 0.000086210 8 1 0.000036659 -0.003102055 -0.000080435 9 6 0.000460821 -0.001263833 0.001375163 10 1 0.000344235 0.000052004 -0.000102948 11 1 -0.000255078 -0.000002364 0.000050389 12 1 -0.000139105 0.000074508 0.000116717 ------------------------------------------------------------------- Cartesian Forces: Max 0.021667644 RMS 0.004746647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010924750 RMS 0.002312752 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00142 0.00220 0.00800 0.05082 0.07064 Eigenvalues --- 0.07443 0.07489 0.07687 0.15205 0.15754 Eigenvalues --- 0.15968 0.16012 0.16255 0.16381 0.17581 Eigenvalues --- 0.22966 0.23632 0.27011 0.33168 0.33978 Eigenvalues --- 0.34214 0.34306 0.34332 0.34806 0.35158 Eigenvalues --- 0.37715 0.39078 0.48148 0.942521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.84985853D-04 EMin= 1.42429591D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02477131 RMS(Int)= 0.00067475 Iteration 2 RMS(Cart)= 0.00081855 RMS(Int)= 0.00026749 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00026749 Iteration 1 RMS(Cart)= 0.00003569 RMS(Int)= 0.00002857 Iteration 2 RMS(Cart)= 0.00001515 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00003494 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.00003647 Iteration 5 RMS(Cart)= 0.00000116 RMS(Int)= 0.00003715 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74858 0.00057 0.00000 0.00308 0.00308 2.75166 R2 2.06506 -0.00007 0.00000 -0.00070 -0.00070 2.06436 R3 2.05497 0.00016 0.00000 0.00013 0.00013 2.05510 R4 2.07011 0.00004 0.00000 0.00047 0.00047 2.07058 R5 2.57622 0.00090 0.00000 0.00397 0.00397 2.58019 R6 2.74243 0.00038 0.00000 0.00293 0.00293 2.74536 R7 2.29653 -0.00008 0.00000 -0.00110 -0.00110 2.29543 R8 2.08828 0.00026 0.00000 0.00049 0.00049 2.08877 R9 2.06572 -0.00014 0.00000 -0.00074 -0.00074 2.06497 R10 2.07125 0.00011 0.00000 0.00061 0.00061 2.07187 R11 2.05991 0.00010 0.00000 0.00000 0.00000 2.05991 A1 1.92791 0.00012 0.00000 0.00008 0.00008 1.92799 A2 1.89451 0.00030 0.00000 0.00196 0.00196 1.89646 A3 1.92901 -0.00018 0.00000 -0.00122 -0.00122 1.92779 A4 1.90755 -0.00031 0.00000 -0.00171 -0.00171 1.90584 A5 1.89460 -0.00001 0.00000 0.00032 0.00032 1.89492 A6 1.91015 0.00008 0.00000 0.00055 0.00055 1.91071 A7 2.09406 -0.00108 0.00000 -0.01084 -0.01149 2.08257 A8 2.02288 0.00326 0.00000 0.00443 0.00358 2.02646 A9 2.10860 -0.00174 0.00000 -0.01495 -0.01554 2.09306 A10 2.18979 0.00130 0.00000 0.00276 0.00206 2.19184 A11 1.95481 0.00073 0.00000 0.00574 0.00504 1.95985 A12 2.12637 -0.00011 0.00000 0.00159 0.00088 2.12725 A13 1.92548 -0.00064 0.00000 -0.00332 -0.00332 1.92216 A14 1.94676 0.00043 0.00000 0.00234 0.00234 1.94910 A15 1.91536 0.00025 0.00000 0.00120 0.00119 1.91655 A16 1.88932 0.00005 0.00000 0.00004 0.00004 1.88935 A17 1.88914 0.00003 0.00000 -0.00124 -0.00124 1.88789 A18 1.89655 -0.00013 0.00000 0.00093 0.00093 1.89747 D1 -2.38348 0.00050 0.00000 -0.05294 -0.05305 -2.43652 D2 1.11327 -0.00048 0.00000 0.01331 0.01343 1.12670 D3 -0.29234 0.00038 0.00000 -0.05377 -0.05388 -0.34621 D4 -3.07877 -0.00060 0.00000 0.01248 0.01259 -3.06617 D5 1.80266 0.00056 0.00000 -0.05260 -0.05271 1.74995 D6 -0.98378 -0.00042 0.00000 0.01365 0.01376 -0.97001 D7 0.41888 -0.01092 0.00000 0.00000 -0.00000 0.41888 D8 -2.88840 0.00195 0.00000 0.06809 0.06789 -2.82050 D9 -3.09551 -0.00887 0.00000 -0.06553 -0.06508 3.12259 D10 -0.11960 0.00401 0.00000 0.00256 0.00281 -0.11679 D11 -1.15397 0.00051 0.00000 -0.01715 -0.01719 -1.17117 D12 0.94645 0.00043 0.00000 -0.01780 -0.01785 0.92860 D13 3.04917 0.00072 0.00000 -0.01432 -0.01435 3.03482 D14 2.34596 -0.00063 0.00000 0.04874 0.04878 2.39474 D15 -1.83681 -0.00071 0.00000 0.04809 0.04813 -1.78867 D16 0.26592 -0.00043 0.00000 0.05158 0.05162 0.31754 Item Value Threshold Converged? Maximum Force 0.003397 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.070620 0.001800 NO RMS Displacement 0.024932 0.001200 NO Predicted change in Energy=-2.962118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004546 0.021883 0.004846 2 7 0 0.011068 0.182238 1.452021 3 6 0 1.167526 -0.053645 2.138473 4 8 0 2.289076 0.008134 1.676112 5 1 0 -0.588391 0.818776 -0.461468 6 1 0 1.018491 0.066977 -0.361279 7 1 0 -0.448354 -0.941803 -0.268854 8 1 0 0.988819 -0.218966 3.216659 9 6 0 -1.270274 0.049963 2.123764 10 1 0 -1.928130 0.876791 1.845100 11 1 0 -1.770000 -0.889934 1.861228 12 1 0 -1.125969 0.079587 3.203820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456116 0.000000 3 C 2.435533 1.365376 0.000000 4 O 2.837961 2.295615 1.214688 0.000000 5 H 1.092411 2.103799 3.256387 3.675078 0.000000 6 H 1.087514 2.077557 2.507094 2.401835 1.776882 7 H 1.095704 2.106169 3.032345 3.489813 1.776612 8 H 3.370537 2.056917 1.105329 2.028676 4.134382 9 C 2.468333 1.452781 2.440045 3.587633 2.781989 10 H 2.795993 2.096999 3.245746 4.309054 2.668056 11 H 2.719263 2.118775 3.066807 4.161357 3.116217 12 H 3.390332 2.090978 2.532357 3.741861 3.777529 6 7 8 9 10 6 H 0.000000 7 H 1.782642 0.000000 8 H 3.589468 3.838848 0.000000 9 C 3.378487 2.717310 2.523934 0.000000 10 H 3.769149 3.156869 3.404475 1.092737 0.000000 11 H 3.692005 2.507326 3.146184 1.096384 1.773862 12 H 4.160385 3.682643 2.135796 1.090056 1.767801 11 12 11 H 0.000000 12 H 1.776880 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9236385 4.1863040 2.9688020 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5424121697 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.93D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.004300 0.012981 -0.001463 Rot= 0.999991 -0.000409 -0.000149 0.004182 Ang= -0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.592514020 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001396690 0.005344323 -0.000661261 2 7 -0.002655436 -0.011862000 -0.000228985 3 6 0.001945198 0.013417668 0.002558895 4 8 -0.000586362 -0.007010619 -0.001696376 5 1 -0.000015734 0.000019293 -0.000005096 6 1 0.000001070 0.000046062 0.000083743 7 1 0.000016661 0.000019573 0.000008352 8 1 -0.000021563 -0.000016651 -0.000055022 9 6 -0.000103176 0.000002554 0.000045076 10 1 -0.000002808 -0.000002513 -0.000013764 11 1 -0.000015090 0.000007500 0.000011144 12 1 0.000040548 0.000034810 -0.000046704 ------------------------------------------------------------------- Cartesian Forces: Max 0.013417668 RMS 0.003421862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007783146 RMS 0.001531686 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.91D-04 DEPred=-2.96D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.7728D-01 4.8874D-01 Trust test= 9.82D-01 RLast= 1.63D-01 DXMaxT set to 5.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00222 0.00840 0.05016 0.07045 Eigenvalues --- 0.07449 0.07494 0.07685 0.15212 0.15747 Eigenvalues --- 0.15967 0.16013 0.16255 0.16397 0.17589 Eigenvalues --- 0.22421 0.23100 0.27007 0.33171 0.33981 Eigenvalues --- 0.34214 0.34305 0.34332 0.34807 0.35159 Eigenvalues --- 0.37687 0.39086 0.48046 0.942641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.42974971D-06 EMin= 1.42702380D-03 Quartic linear search produced a step of 0.00585. Iteration 1 RMS(Cart)= 0.00543207 RMS(Int)= 0.00001895 Iteration 2 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75166 -0.00004 0.00002 -0.00006 -0.00005 2.75161 R2 2.06436 0.00003 -0.00000 0.00000 0.00000 2.06436 R3 2.05510 -0.00003 0.00000 -0.00011 -0.00011 2.05499 R4 2.07058 -0.00003 0.00000 -0.00004 -0.00004 2.07054 R5 2.58019 0.00043 0.00002 0.00103 0.00105 2.58124 R6 2.74536 0.00007 0.00002 0.00027 0.00029 2.74564 R7 2.29543 -0.00025 -0.00001 -0.00033 -0.00034 2.29509 R8 2.08877 -0.00005 0.00000 -0.00020 -0.00020 2.08857 R9 2.06497 0.00000 -0.00000 -0.00004 -0.00004 2.06493 R10 2.07187 -0.00000 0.00000 0.00005 0.00005 2.07191 R11 2.05991 -0.00004 0.00000 -0.00014 -0.00014 2.05976 A1 1.92799 0.00001 0.00000 -0.00062 -0.00062 1.92737 A2 1.89646 -0.00013 0.00001 -0.00077 -0.00076 1.89571 A3 1.92779 0.00003 -0.00001 0.00071 0.00071 1.92850 A4 1.90584 0.00003 -0.00001 0.00022 0.00021 1.90605 A5 1.89492 0.00001 0.00000 0.00034 0.00034 1.89527 A6 1.91071 0.00005 0.00000 0.00011 0.00011 1.91082 A7 2.08257 -0.00034 -0.00007 -0.00009 -0.00016 2.08241 A8 2.02646 0.00136 0.00002 0.00007 0.00008 2.02655 A9 2.09306 -0.00034 -0.00009 -0.00017 -0.00026 2.09279 A10 2.19184 0.00023 0.00001 -0.00007 -0.00006 2.19178 A11 1.95985 0.00015 0.00003 -0.00022 -0.00019 1.95966 A12 2.12725 0.00021 0.00001 0.00029 0.00029 2.12754 A13 1.92216 -0.00001 -0.00002 -0.00048 -0.00050 1.92165 A14 1.94910 0.00005 0.00001 0.00065 0.00066 1.94976 A15 1.91655 -0.00008 0.00001 -0.00054 -0.00053 1.91602 A16 1.88935 -0.00001 0.00000 0.00001 0.00001 1.88936 A17 1.88789 0.00002 -0.00001 0.00001 -0.00000 1.88789 A18 1.89747 0.00003 0.00001 0.00036 0.00036 1.89784 D1 -2.43652 0.00081 -0.00031 -0.01007 -0.01038 -2.44690 D2 1.12670 -0.00080 0.00008 -0.00957 -0.00949 1.11721 D3 -0.34621 0.00078 -0.00032 -0.01064 -0.01096 -0.35717 D4 -3.06617 -0.00083 0.00007 -0.01014 -0.01007 -3.07624 D5 1.74995 0.00078 -0.00031 -0.01055 -0.01086 1.73908 D6 -0.97001 -0.00083 0.00008 -0.01006 -0.00997 -0.97999 D7 0.41888 -0.00778 -0.00000 0.00000 0.00000 0.41888 D8 -2.82050 -0.00102 0.00040 0.00003 0.00042 -2.82008 D9 3.12259 -0.00570 -0.00038 -0.00046 -0.00084 3.12175 D10 -0.11679 0.00106 0.00002 -0.00043 -0.00041 -0.11720 D11 -1.17117 0.00081 -0.00010 0.00542 0.00532 -1.16585 D12 0.92860 0.00083 -0.00010 0.00553 0.00542 0.93403 D13 3.03482 0.00084 -0.00008 0.00604 0.00596 3.04077 D14 2.39474 -0.00081 0.00029 0.00590 0.00618 2.40093 D15 -1.78867 -0.00080 0.00028 0.00601 0.00629 -1.78238 D16 0.31754 -0.00079 0.00030 0.00652 0.00682 0.32437 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.018798 0.001800 NO RMS Displacement 0.005432 0.001200 NO Predicted change in Energy=-9.096277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004560 0.022625 0.004736 2 7 0 0.011222 0.182215 1.451969 3 6 0 1.167637 -0.056722 2.138546 4 8 0 2.289119 0.002813 1.676197 5 1 0 -0.595439 0.815312 -0.459885 6 1 0 1.017867 0.076924 -0.361669 7 1 0 -0.440261 -0.944483 -0.269838 8 1 0 0.988350 -0.222612 3.216441 9 6 0 -1.270395 0.051310 2.123783 10 1 0 -1.928644 0.876416 1.841057 11 1 0 -1.769478 -0.890131 1.865481 12 1 0 -1.126104 0.086332 3.203602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456092 0.000000 3 C 2.435875 1.365934 0.000000 4 O 2.838157 2.295926 1.214508 0.000000 5 H 1.092412 2.103339 3.258945 3.680173 0.000000 6 H 1.087454 2.076946 2.508260 2.403013 1.776969 7 H 1.095684 2.106633 3.028823 3.483379 1.776816 8 H 3.370617 2.057188 1.105224 2.028587 4.135340 9 C 2.468506 1.452932 2.440469 3.587871 2.777517 10 H 2.793409 2.096755 3.247492 4.310438 2.659981 11 H 2.722211 2.119389 3.065254 4.159974 3.113555 12 H 3.390378 2.090675 2.532994 3.742150 3.772818 6 7 8 9 10 6 H 0.000000 7 H 1.782650 0.000000 8 H 3.590747 3.836165 0.000000 9 C 3.378501 2.722158 2.524057 0.000000 10 H 3.764719 3.160195 3.407109 1.092714 0.000000 11 H 3.696578 2.515822 3.142656 1.096410 1.773871 12 H 4.160272 3.687512 2.136943 1.089980 1.767720 11 12 11 H 0.000000 12 H 1.777070 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9227261 4.1855415 2.9683904 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5311252597 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.93D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000009 0.000106 -0.000024 Rot= 1.000000 -0.000216 0.000007 0.000697 Ang= -0.08 deg. 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) = -248.592514918 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001466903 0.005411941 -0.000564209 2 7 -0.002501645 -0.011851644 -0.000025379 3 6 0.001465631 0.013411860 0.002364187 4 8 -0.000442930 -0.006977117 -0.001765849 5 1 0.000004357 -0.000005990 -0.000002649 6 1 0.000018767 -0.000009901 -0.000019567 7 1 -0.000002452 0.000001088 -0.000002765 8 1 -0.000020210 0.000003277 0.000012636 9 6 0.000016375 0.000018562 -0.000007134 10 1 0.000000850 -0.000001600 0.000001620 11 1 0.000000010 0.000003371 0.000001393 12 1 -0.000005658 -0.000003848 0.000007717 ------------------------------------------------------------------- Cartesian Forces: Max 0.013411860 RMS 0.003407883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007752086 RMS 0.001523383 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 5 out of 61 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 DE= -8.98D-07 DEPred=-9.10D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 2.93D-02 DXMaxT set to 5.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00150 0.00219 0.00837 0.04998 0.07058 Eigenvalues --- 0.07481 0.07496 0.07689 0.15109 0.15766 Eigenvalues --- 0.15968 0.16011 0.16239 0.16732 0.17518 Eigenvalues --- 0.22377 0.23084 0.27049 0.33243 0.33988 Eigenvalues --- 0.34201 0.34305 0.34330 0.34822 0.35230 Eigenvalues --- 0.37772 0.39000 0.46438 0.934791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.05890716D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69035 0.30965 Iteration 1 RMS(Cart)= 0.00168809 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75161 -0.00002 0.00001 -0.00010 -0.00009 2.75153 R2 2.06436 -0.00001 -0.00000 0.00004 0.00004 2.06439 R3 2.05499 0.00002 0.00004 0.00003 0.00007 2.05506 R4 2.07054 0.00000 0.00001 -0.00005 -0.00004 2.07050 R5 2.58124 0.00003 -0.00033 0.00036 0.00003 2.58127 R6 2.74564 -0.00001 -0.00009 0.00002 -0.00007 2.74558 R7 2.29509 -0.00008 0.00011 -0.00018 -0.00008 2.29501 R8 2.08857 0.00002 0.00006 -0.00002 0.00004 2.08861 R9 2.06493 -0.00000 0.00001 0.00001 0.00002 2.06495 R10 2.07191 -0.00000 -0.00002 -0.00002 -0.00003 2.07188 R11 2.05976 0.00001 0.00004 -0.00003 0.00002 2.05978 A1 1.92737 0.00000 0.00019 0.00005 0.00025 1.92761 A2 1.89571 0.00002 0.00023 -0.00019 0.00004 1.89575 A3 1.92850 -0.00000 -0.00022 0.00006 -0.00015 1.92834 A4 1.90605 -0.00001 -0.00007 -0.00009 -0.00016 1.90590 A5 1.89527 -0.00001 -0.00011 0.00004 -0.00007 1.89520 A6 1.91082 -0.00001 -0.00004 0.00013 0.00009 1.91092 A7 2.08241 -0.00034 0.00005 0.00019 0.00024 2.08265 A8 2.02655 0.00136 -0.00003 0.00026 0.00023 2.02678 A9 2.09279 -0.00034 0.00008 0.00018 0.00026 2.09306 A10 2.19178 0.00021 0.00002 0.00007 0.00009 2.19188 A11 1.95966 0.00016 0.00006 -0.00023 -0.00017 1.95949 A12 2.12754 0.00020 -0.00009 0.00016 0.00007 2.12761 A13 1.92165 0.00000 0.00016 -0.00007 0.00009 1.92174 A14 1.94976 -0.00000 -0.00020 0.00012 -0.00008 1.94967 A15 1.91602 0.00001 0.00016 -0.00012 0.00005 1.91607 A16 1.88936 -0.00000 -0.00000 -0.00002 -0.00003 1.88934 A17 1.88789 -0.00000 0.00000 -0.00001 -0.00001 1.88788 A18 1.89784 -0.00001 -0.00011 0.00009 -0.00002 1.89781 D1 -2.44690 0.00080 0.00321 0.00097 0.00418 -2.44272 D2 1.11721 -0.00079 0.00294 -0.00063 0.00231 1.11952 D3 -0.35717 0.00080 0.00339 0.00077 0.00416 -0.35301 D4 -3.07624 -0.00079 0.00312 -0.00083 0.00229 -3.07396 D5 1.73908 0.00080 0.00336 0.00084 0.00421 1.74329 D6 -0.97999 -0.00079 0.00309 -0.00075 0.00234 -0.97765 D7 0.41888 -0.00775 -0.00000 0.00000 -0.00000 0.41888 D8 -2.82008 -0.00104 -0.00013 0.00007 -0.00006 -2.82014 D9 3.12175 -0.00569 0.00026 0.00167 0.00193 3.12369 D10 -0.11720 0.00102 0.00013 0.00174 0.00187 -0.11533 D11 -1.16585 0.00080 -0.00165 0.00101 -0.00064 -1.16649 D12 0.93403 0.00080 -0.00168 0.00102 -0.00066 0.93336 D13 3.04077 0.00080 -0.00184 0.00113 -0.00071 3.04006 D14 2.40093 -0.00080 -0.00192 -0.00060 -0.00251 2.39841 D15 -1.78238 -0.00080 -0.00195 -0.00059 -0.00254 -1.78492 D16 0.32437 -0.00080 -0.00211 -0.00048 -0.00259 0.32178 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005652 0.001800 NO RMS Displacement 0.001688 0.001200 NO Predicted change in Energy=-1.082605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004618 0.022230 0.004658 2 7 0 0.011098 0.181427 1.451888 3 6 0 1.167820 -0.055883 2.138544 4 8 0 2.289263 0.005451 1.676443 5 1 0 -0.593207 0.816493 -0.460222 6 1 0 1.018088 0.073933 -0.361448 7 1 0 -0.442819 -0.943665 -0.270125 8 1 0 0.988491 -0.222204 3.216388 9 6 0 -1.270440 0.050847 2.123840 10 1 0 -1.928274 0.876586 1.841954 11 1 0 -1.770136 -0.890053 1.864825 12 1 0 -1.125951 0.084838 3.203675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456044 0.000000 3 C 2.436018 1.365950 0.000000 4 O 2.838491 2.295959 1.214469 0.000000 5 H 1.092430 2.103487 3.258195 3.678553 0.000000 6 H 1.087490 2.076962 2.507834 2.402826 1.776913 7 H 1.095663 2.106467 3.030512 3.486290 1.776769 8 H 3.370641 2.057104 1.105246 2.028612 4.134987 9 C 2.468615 1.452897 2.440639 3.587995 2.778891 10 H 2.793927 2.096797 3.247038 4.309743 2.661959 11 H 2.722046 2.119287 3.066324 4.161266 3.115013 12 H 3.390430 2.090685 2.532921 3.741981 3.774026 6 7 8 9 10 6 H 0.000000 7 H 1.782722 0.000000 8 H 3.590192 3.837307 0.000000 9 C 3.378543 2.721228 2.524081 0.000000 10 H 3.765671 3.159235 3.406454 1.092726 0.000000 11 H 3.695910 2.514489 3.143687 1.096393 1.773850 12 H 4.160183 3.686702 2.136656 1.089989 1.767731 11 12 11 H 0.000000 12 H 1.777050 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9222449 4.1851779 2.9680808 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5283537140 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.93D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000127 -0.000285 0.000049 Rot= 1.000000 0.000091 0.000011 -0.000327 Ang= 0.04 deg. 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) = -248.592515024 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001470979 0.005414982 -0.000582912 2 7 -0.002444605 -0.011835716 -0.000014800 3 6 0.001350031 0.013432807 0.002407861 4 8 -0.000388471 -0.006997178 -0.001800201 5 1 -0.000001865 -0.000005044 -0.000001155 6 1 0.000003180 -0.000006350 -0.000002512 7 1 -0.000000206 -0.000006133 -0.000005687 8 1 -0.000006635 0.000002493 0.000006326 9 6 0.000020070 0.000003693 -0.000011049 10 1 0.000000587 -0.000000260 -0.000000138 11 1 -0.000002618 -0.000002261 0.000002325 12 1 -0.000000447 -0.000001032 0.000001943 ------------------------------------------------------------------- Cartesian Forces: Max 0.013432807 RMS 0.003408729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007770668 RMS 0.001527077 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 5 out of 61 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= -1.06D-07 DEPred=-1.08D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 9.85D-03 DXMaxT set to 5.22D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00156 0.00219 0.00883 0.04994 0.07070 Eigenvalues --- 0.07483 0.07495 0.07688 0.15028 0.15775 Eigenvalues --- 0.15809 0.16007 0.16208 0.16710 0.17420 Eigenvalues --- 0.22419 0.23097 0.27061 0.33227 0.33997 Eigenvalues --- 0.34254 0.34314 0.34336 0.34825 0.35135 Eigenvalues --- 0.37960 0.38856 0.45770 0.913901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.08941990D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92251 0.06227 0.01521 Iteration 1 RMS(Cart)= 0.00007038 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75153 -0.00002 0.00001 -0.00005 -0.00004 2.75148 R2 2.06439 -0.00000 -0.00000 -0.00000 -0.00001 2.06439 R3 2.05506 0.00000 -0.00000 0.00001 0.00001 2.05507 R4 2.07050 0.00001 0.00000 0.00001 0.00002 2.07052 R5 2.58127 -0.00000 -0.00002 0.00003 0.00001 2.58128 R6 2.74558 -0.00002 0.00000 -0.00004 -0.00004 2.74554 R7 2.29501 -0.00003 0.00001 -0.00004 -0.00003 2.29498 R8 2.08861 0.00001 -0.00000 0.00002 0.00002 2.08863 R9 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R10 2.07188 0.00000 0.00000 0.00001 0.00001 2.07189 R11 2.05978 0.00000 0.00000 0.00000 0.00000 2.05979 A1 1.92761 0.00000 -0.00001 0.00002 0.00001 1.92762 A2 1.89575 0.00000 0.00001 0.00000 0.00001 1.89576 A3 1.92834 0.00000 0.00000 0.00002 0.00002 1.92837 A4 1.90590 0.00000 0.00001 0.00002 0.00003 1.90593 A5 1.89520 -0.00000 0.00000 -0.00002 -0.00002 1.89517 A6 1.91092 -0.00001 -0.00001 -0.00005 -0.00006 1.91086 A7 2.08265 -0.00034 -0.00002 -0.00001 -0.00003 2.08263 A8 2.02678 0.00135 -0.00002 0.00003 0.00001 2.02679 A9 2.09306 -0.00034 -0.00002 -0.00001 -0.00003 2.09303 A10 2.19188 0.00019 -0.00001 0.00001 0.00000 2.19188 A11 1.95949 0.00019 0.00002 -0.00006 -0.00004 1.95944 A12 2.12761 0.00020 -0.00001 0.00005 0.00004 2.12765 A13 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A14 1.94967 0.00000 -0.00000 0.00002 0.00002 1.94970 A15 1.91607 0.00000 0.00000 -0.00000 -0.00000 1.91607 A16 1.88934 -0.00000 0.00000 -0.00000 0.00000 1.88934 A17 1.88788 0.00000 0.00000 0.00000 0.00000 1.88789 A18 1.89781 -0.00000 -0.00000 -0.00002 -0.00002 1.89779 D1 -2.44272 0.00079 -0.00017 -0.00003 -0.00019 -2.44292 D2 1.11952 -0.00079 -0.00003 -0.00004 -0.00007 1.11945 D3 -0.35301 0.00079 -0.00016 0.00002 -0.00014 -0.35315 D4 -3.07396 -0.00079 -0.00002 0.00001 -0.00002 -3.07397 D5 1.74329 0.00079 -0.00016 -0.00003 -0.00019 1.74310 D6 -0.97765 -0.00079 -0.00003 -0.00004 -0.00006 -0.97771 D7 0.41888 -0.00777 0.00000 0.00000 -0.00000 0.41888 D8 -2.82014 -0.00104 -0.00000 -0.00004 -0.00004 -2.82018 D9 3.12369 -0.00572 -0.00014 0.00001 -0.00012 3.12357 D10 -0.11533 0.00102 -0.00014 -0.00002 -0.00016 -0.11549 D11 -1.16649 0.00080 -0.00003 -0.00003 -0.00006 -1.16655 D12 0.93336 0.00080 -0.00003 -0.00002 -0.00005 0.93331 D13 3.04006 0.00080 -0.00004 -0.00003 -0.00006 3.04000 D14 2.39841 -0.00080 0.00010 -0.00004 0.00006 2.39848 D15 -1.78492 -0.00080 0.00010 -0.00003 0.00008 -1.78485 D16 0.32178 -0.00080 0.00010 -0.00004 0.00006 0.32184 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-5.320818D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.456 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0875 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3659 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4529 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2145 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1052 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0927 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,12) 1.09 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.444 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.6185 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4858 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.1998 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.5868 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4874 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.3272 -DE/DX = -0.0003 ! ! A8 A(1,2,9) 116.1259 -DE/DX = 0.0014 ! ! A9 A(3,2,9) 119.9234 -DE/DX = -0.0003 ! ! A10 A(2,3,4) 125.5852 -DE/DX = 0.0002 ! ! A11 A(2,3,8) 112.2703 -DE/DX = 0.0002 ! ! A12 A(4,3,8) 121.9033 -DE/DX = 0.0002 ! ! A13 A(2,9,10) 110.1076 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.7081 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.7827 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.251 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1678 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.7368 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -139.9578 -DE/DX = 0.0008 ! ! D2 D(5,1,2,9) 64.1437 -DE/DX = -0.0008 ! ! D3 D(6,1,2,3) -20.2262 -DE/DX = 0.0008 ! ! D4 D(6,1,2,9) -176.1247 -DE/DX = -0.0008 ! ! D5 D(7,1,2,3) 99.8832 -DE/DX = 0.0008 ! ! D6 D(7,1,2,9) -56.0152 -DE/DX = -0.0008 ! ! D7 D(1,2,3,4) 23.9999 -DE/DX = -0.0078 ! ! D8 D(1,2,3,8) -161.5824 -DE/DX = -0.001 ! ! D9 D(9,2,3,4) 178.9742 -DE/DX = -0.0057 ! ! D10 D(9,2,3,8) -6.6081 -DE/DX = 0.001 ! ! D11 D(1,2,9,10) -66.8347 -DE/DX = 0.0008 ! ! D12 D(1,2,9,11) 53.4777 -DE/DX = 0.0008 ! ! D13 D(1,2,9,12) 174.1827 -DE/DX = 0.0008 ! ! D14 D(3,2,9,10) 137.419 -DE/DX = -0.0008 ! ! D15 D(3,2,9,11) -102.2686 -DE/DX = -0.0008 ! ! D16 D(3,2,9,12) 18.4365 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01269690 RMS(Int)= 0.01017270 Iteration 2 RMS(Cart)= 0.00027912 RMS(Int)= 0.01016984 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.01016984 Iteration 1 RMS(Cart)= 0.00541831 RMS(Int)= 0.00431500 Iteration 2 RMS(Cart)= 0.00230666 RMS(Int)= 0.00481264 Iteration 3 RMS(Cart)= 0.00098010 RMS(Int)= 0.00527648 Iteration 4 RMS(Cart)= 0.00041612 RMS(Int)= 0.00550662 Iteration 5 RMS(Cart)= 0.00017662 RMS(Int)= 0.00560938 Iteration 6 RMS(Cart)= 0.00007495 RMS(Int)= 0.00565385 Iteration 7 RMS(Cart)= 0.00003181 RMS(Int)= 0.00567286 Iteration 8 RMS(Cart)= 0.00001350 RMS(Int)= 0.00568096 Iteration 9 RMS(Cart)= 0.00000573 RMS(Int)= 0.00568440 Iteration 10 RMS(Cart)= 0.00000243 RMS(Int)= 0.00568586 Iteration 11 RMS(Cart)= 0.00000103 RMS(Int)= 0.00568648 Iteration 12 RMS(Cart)= 0.00000044 RMS(Int)= 0.00568674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011486 0.017125 0.008162 2 7 0 0.020364 0.183448 1.454311 3 6 0 1.174330 -0.075637 2.137763 4 8 0 2.297919 0.057614 1.696070 5 1 0 -0.594699 0.816286 -0.455093 6 1 0 1.008165 0.054178 -0.368147 7 1 0 -0.464313 -0.944626 -0.257368 8 1 0 0.990017 -0.244516 3.214380 9 6 0 -1.266033 0.054098 2.117112 10 1 0 -1.918047 0.885136 1.837282 11 1 0 -1.768634 -0.882387 1.847878 12 1 0 -1.128268 0.079280 3.198073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456030 0.000000 3 C 2.439256 1.365969 0.000000 4 O 2.860774 2.293805 1.214620 0.000000 5 H 1.092428 2.103475 3.263111 3.683792 0.000000 6 H 1.087506 2.076972 2.514766 2.434023 1.776947 7 H 1.095684 2.106491 3.029348 3.528503 1.776768 8 H 3.369169 2.054561 1.105258 2.026612 4.135415 9 C 2.454165 1.452878 2.443897 3.588739 2.765477 10 H 2.781025 2.096776 3.252103 4.298734 2.647825 11 H 2.698378 2.119295 3.065276 4.176542 3.093103 12 H 3.380325 2.090673 2.539727 3.741021 3.764771 6 7 8 9 10 6 H 0.000000 7 H 1.782715 0.000000 8 H 3.595003 3.828611 0.000000 9 C 3.368752 2.697843 2.526446 0.000000 10 H 3.757277 3.138300 3.410183 1.092726 0.000000 11 H 3.674035 2.477334 3.143940 1.096402 1.773858 12 H 4.157271 3.664599 2.142951 1.089995 1.767741 11 12 11 H 0.000000 12 H 1.777047 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9630536 4.1631222 2.9654146 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4909556578 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.88D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.012728 0.004215 0.004929 Rot= 0.999990 0.000515 0.001045 -0.004340 Ang= 0.51 deg. 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) = -248.590621335 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003318425 0.005992621 -0.001167421 2 7 -0.006006406 -0.014662362 -0.002697768 3 6 0.002001883 0.024545122 0.005994605 4 8 -0.000005252 -0.011896274 -0.003402511 5 1 0.000161664 -0.000021470 -0.000088576 6 1 0.000078337 0.000228260 -0.000333675 7 1 -0.000097899 -0.000006328 0.000056137 8 1 0.000058476 -0.003148884 -0.000162918 9 6 0.000554649 -0.001151925 0.001710973 10 1 0.000335656 0.000059633 -0.000109063 11 1 -0.000226409 -0.000007240 0.000054263 12 1 -0.000173126 0.000068844 0.000145955 ------------------------------------------------------------------- Cartesian Forces: Max 0.024545122 RMS 0.005570490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013057088 RMS 0.002718535 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00156 0.00220 0.00892 0.05020 0.07070 Eigenvalues --- 0.07483 0.07495 0.07687 0.15025 0.15774 Eigenvalues --- 0.15809 0.16007 0.16208 0.16710 0.17416 Eigenvalues --- 0.22290 0.22834 0.27094 0.33227 0.33997 Eigenvalues --- 0.34253 0.34314 0.34336 0.34825 0.35135 Eigenvalues --- 0.37961 0.38855 0.45766 0.913901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.97601327D-04 EMin= 1.56073458D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02462238 RMS(Int)= 0.00064256 Iteration 2 RMS(Cart)= 0.00074155 RMS(Int)= 0.00024459 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00024459 Iteration 1 RMS(Cart)= 0.00003852 RMS(Int)= 0.00002949 Iteration 2 RMS(Cart)= 0.00001622 RMS(Int)= 0.00003289 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00003603 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00003757 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00003825 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75150 0.00074 0.00000 0.00382 0.00382 2.75532 R2 2.06439 -0.00006 0.00000 -0.00041 -0.00041 2.06398 R3 2.05509 0.00020 0.00000 0.00002 0.00002 2.05511 R4 2.07054 0.00003 0.00000 -0.00000 -0.00000 2.07054 R5 2.58131 0.00115 0.00000 0.00543 0.00543 2.58674 R6 2.74554 0.00048 0.00000 0.00393 0.00393 2.74947 R7 2.29530 -0.00007 0.00000 -0.00107 -0.00107 2.29423 R8 2.08863 0.00031 0.00000 0.00014 0.00014 2.08877 R9 2.06495 -0.00013 0.00000 -0.00056 -0.00056 2.06439 R10 2.07190 0.00010 0.00000 0.00039 0.00039 2.07229 R11 2.05979 0.00012 0.00000 -0.00017 -0.00017 2.05962 A1 1.92762 0.00007 0.00000 -0.00036 -0.00036 1.92726 A2 1.89576 0.00037 0.00000 0.00112 0.00112 1.89688 A3 1.92837 -0.00014 0.00000 -0.00087 -0.00087 1.92750 A4 1.90593 -0.00032 0.00000 -0.00254 -0.00254 1.90339 A5 1.89517 -0.00002 0.00000 0.00086 0.00086 1.89603 A6 1.91086 0.00002 0.00000 0.00178 0.00178 1.91263 A7 2.08721 -0.00138 0.00000 -0.01227 -0.01271 2.07449 A8 2.00817 0.00434 0.00000 0.00686 0.00618 2.01435 A9 2.09769 -0.00220 0.00000 -0.01715 -0.01753 2.08016 A10 2.18796 0.00160 0.00000 0.00358 0.00284 2.19081 A11 1.95571 0.00094 0.00000 0.00678 0.00605 1.96176 A12 2.12380 -0.00007 0.00000 0.00131 0.00057 2.12438 A13 1.92173 -0.00064 0.00000 -0.00334 -0.00334 1.91840 A14 1.94970 0.00038 0.00000 0.00218 0.00217 1.95187 A15 1.91607 0.00031 0.00000 0.00090 0.00089 1.91696 A16 1.88934 0.00007 0.00000 -0.00004 -0.00004 1.88930 A17 1.88789 0.00001 0.00000 -0.00132 -0.00132 1.88657 A18 1.89779 -0.00014 0.00000 0.00155 0.00155 1.89934 D1 -2.45360 0.00063 0.00000 -0.04780 -0.04791 -2.50151 D2 1.13012 -0.00062 0.00000 0.00841 0.00853 1.13865 D3 -0.36384 0.00051 0.00000 -0.05043 -0.05054 -0.41438 D4 -3.06330 -0.00074 0.00000 0.00578 0.00589 -3.05741 D5 1.73242 0.00069 0.00000 -0.04808 -0.04819 1.68423 D6 -0.96704 -0.00056 0.00000 0.00813 0.00825 -0.95879 D7 0.52360 -0.01306 0.00000 0.00000 -0.00000 0.52360 D8 -2.80588 0.00152 0.00000 0.06928 0.06910 -2.73678 D9 -3.08298 -0.01008 0.00000 -0.05295 -0.05250 -3.13548 D10 -0.12927 0.00450 0.00000 0.01633 0.01659 -0.11268 D11 -1.17733 0.00071 0.00000 -0.01193 -0.01198 -1.18930 D12 0.92253 0.00061 0.00000 -0.01280 -0.01285 0.90968 D13 3.02922 0.00089 0.00000 -0.00881 -0.00886 3.02036 D14 2.40926 -0.00079 0.00000 0.04326 0.04331 2.45257 D15 -1.77406 -0.00088 0.00000 0.04239 0.04244 -1.73163 D16 0.33262 -0.00060 0.00000 0.04637 0.04643 0.37905 Item Value Threshold Converged? Maximum Force 0.003339 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.072505 0.001800 NO RMS Displacement 0.024759 0.001200 NO Predicted change in Energy=-3.006671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007352 0.023481 0.005881 2 7 0 0.015954 0.216229 1.450951 3 6 0 1.166788 -0.065262 2.136569 4 8 0 2.293047 0.029053 1.693199 5 1 0 -0.605798 0.801699 -0.472833 6 1 0 1.011917 0.078141 -0.369352 7 1 0 -0.438525 -0.952562 -0.243015 8 1 0 0.978741 -0.282884 3.203824 9 6 0 -1.265614 0.061753 2.122234 10 1 0 -1.935621 0.876103 1.837058 11 1 0 -1.749634 -0.887679 1.863676 12 1 0 -1.124588 0.101929 3.202229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458054 0.000000 3 C 2.434402 1.368842 0.000000 4 O 2.852878 2.297580 1.214056 0.000000 5 H 1.092213 2.104827 3.271492 3.700268 0.000000 6 H 1.087518 2.079546 2.514794 2.428543 1.775175 7 H 1.095682 2.107640 3.004455 3.489123 1.777140 8 H 3.360517 2.061222 1.105330 2.026497 4.147878 9 C 2.462445 1.454957 2.435758 3.584579 2.777994 10 H 2.792561 2.095986 3.255890 4.315069 2.666377 11 H 2.705026 2.122795 3.042427 4.148823 3.101876 12 H 3.386888 2.093054 2.532585 3.736671 3.776890 6 7 8 9 10 6 H 0.000000 7 H 1.783841 0.000000 8 H 3.591521 3.786530 0.000000 9 C 3.375709 2.703204 2.515103 0.000000 10 H 3.767356 3.148336 3.421229 1.092428 0.000000 11 H 3.680406 2.482210 3.099324 1.096608 1.773760 12 H 4.161899 3.667743 2.138242 1.089905 1.766581 11 12 11 H 0.000000 12 H 1.778125 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9175482 4.1775598 2.9704900 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4591182577 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.04D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.004470 0.011227 -0.001432 Rot= 0.999994 -0.000179 -0.000079 0.003492 Ang= -0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.590916517 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127284 0.006880123 -0.000730705 2 7 -0.003689517 -0.014531176 -0.000206011 3 6 0.002357896 0.016477492 0.003818632 4 8 -0.000876599 -0.008621676 -0.002793830 5 1 -0.000027600 -0.000061593 0.000022019 6 1 0.000046220 -0.000075499 -0.000016622 7 1 0.000014582 -0.000070739 -0.000064747 8 1 -0.000071557 -0.000028208 0.000073934 9 6 0.000110260 0.000097672 -0.000127294 10 1 0.000032917 -0.000015922 -0.000017428 11 1 -0.000035717 -0.000039529 0.000042586 12 1 0.000011831 -0.000010946 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.016477492 RMS 0.004255194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009830330 RMS 0.001928059 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.95D-04 DEPred=-3.01D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.7728D-01 4.4518D-01 Trust test= 9.82D-01 RLast= 1.48D-01 DXMaxT set to 5.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00222 0.00924 0.04978 0.07068 Eigenvalues --- 0.07487 0.07500 0.07692 0.15022 0.15753 Eigenvalues --- 0.15808 0.16007 0.16208 0.16710 0.17414 Eigenvalues --- 0.21784 0.22355 0.27132 0.33218 0.33993 Eigenvalues --- 0.34253 0.34314 0.34337 0.34825 0.35131 Eigenvalues --- 0.38026 0.38853 0.45684 0.914581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.89492409D-06 EMin= 1.56384900D-03 Quartic linear search produced a step of 0.00390. Iteration 1 RMS(Cart)= 0.00424297 RMS(Int)= 0.00001055 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75532 -0.00013 0.00001 -0.00036 -0.00035 2.75497 R2 2.06398 -0.00004 -0.00000 -0.00018 -0.00018 2.06380 R3 2.05511 0.00005 0.00000 0.00014 0.00014 2.05525 R4 2.07054 0.00007 -0.00000 0.00024 0.00024 2.07078 R5 2.58674 0.00013 0.00002 0.00046 0.00049 2.58722 R6 2.74947 -0.00016 0.00002 -0.00031 -0.00029 2.74918 R7 2.29423 -0.00046 -0.00000 -0.00055 -0.00055 2.29368 R8 2.08877 0.00009 0.00000 0.00025 0.00025 2.08902 R9 2.06439 -0.00003 -0.00000 -0.00014 -0.00014 2.06425 R10 2.07229 0.00004 0.00000 0.00017 0.00017 2.07246 R11 2.05962 0.00000 -0.00000 -0.00001 -0.00001 2.05961 A1 1.92726 0.00000 -0.00000 -0.00035 -0.00036 1.92690 A2 1.89688 0.00001 0.00000 0.00023 0.00023 1.89711 A3 1.92750 0.00005 -0.00000 0.00049 0.00049 1.92799 A4 1.90339 0.00004 -0.00001 0.00068 0.00067 1.90406 A5 1.89603 -0.00003 0.00000 -0.00016 -0.00015 1.89588 A6 1.91263 -0.00007 0.00001 -0.00089 -0.00089 1.91175 A7 2.07449 -0.00049 -0.00005 -0.00019 -0.00024 2.07425 A8 2.01435 0.00196 0.00002 -0.00008 -0.00006 2.01429 A9 2.08016 -0.00045 -0.00007 -0.00002 -0.00009 2.08006 A10 2.19081 0.00016 0.00001 -0.00052 -0.00051 2.19029 A11 1.96176 0.00031 0.00002 -0.00018 -0.00016 1.96160 A12 2.12438 0.00043 0.00000 0.00070 0.00070 2.12508 A13 1.91840 -0.00004 -0.00001 -0.00062 -0.00063 1.91777 A14 1.95187 0.00007 0.00001 0.00082 0.00083 1.95270 A15 1.91696 -0.00003 0.00000 -0.00019 -0.00019 1.91677 A16 1.88930 0.00000 -0.00000 0.00007 0.00007 1.88937 A17 1.88657 0.00003 -0.00001 0.00008 0.00008 1.88665 A18 1.89934 -0.00003 0.00001 -0.00017 -0.00017 1.89917 D1 -2.50151 0.00096 -0.00019 -0.00792 -0.00811 -2.50962 D2 1.13865 -0.00101 0.00003 -0.00732 -0.00729 1.13136 D3 -0.41438 0.00101 -0.00020 -0.00716 -0.00736 -0.42174 D4 -3.05741 -0.00095 0.00002 -0.00656 -0.00654 -3.06395 D5 1.68423 0.00096 -0.00019 -0.00782 -0.00800 1.67623 D6 -0.95879 -0.00101 0.00003 -0.00722 -0.00719 -0.96598 D7 0.52360 -0.00983 -0.00000 0.00000 0.00000 0.52360 D8 -2.73678 -0.00137 0.00027 0.00011 0.00038 -2.73641 D9 -3.13548 -0.00710 -0.00020 -0.00064 -0.00084 -3.13632 D10 -0.11268 0.00136 0.00006 -0.00053 -0.00046 -0.11314 D11 -1.18930 0.00098 -0.00005 0.00521 0.00517 -1.18413 D12 0.90968 0.00100 -0.00005 0.00543 0.00537 0.91506 D13 3.02036 0.00099 -0.00003 0.00561 0.00558 3.02593 D14 2.45257 -0.00098 0.00017 0.00586 0.00603 2.45861 D15 -1.73163 -0.00096 0.00017 0.00607 0.00624 -1.72539 D16 0.37905 -0.00097 0.00018 0.00626 0.00644 0.38549 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.013065 0.001800 NO RMS Displacement 0.004243 0.001200 NO Predicted change in Energy=-5.471048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007224 0.024534 0.006148 2 7 0 0.016181 0.216369 1.451151 3 6 0 1.166765 -0.067694 2.136640 4 8 0 2.292664 0.025061 1.692827 5 1 0 -0.610991 0.799414 -0.471076 6 1 0 1.011410 0.085054 -0.370126 7 1 0 -0.432572 -0.953982 -0.243617 8 1 0 0.978157 -0.286057 3.203781 9 6 0 -1.265475 0.062714 2.122120 10 1 0 -1.935922 0.875176 1.832911 11 1 0 -1.748602 -0.888382 1.867664 12 1 0 -1.125076 0.107792 3.201998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457869 0.000000 3 C 2.434287 1.369099 0.000000 4 O 2.852082 2.297255 1.213763 0.000000 5 H 1.092116 2.104339 3.272992 3.703149 0.000000 6 H 1.087593 2.079609 2.516217 2.429195 1.775580 7 H 1.095808 2.107923 3.001501 3.483568 1.777067 8 H 3.360402 2.061442 1.105462 2.026748 4.148279 9 C 2.462111 1.454803 2.435777 3.584140 2.774120 10 H 2.789360 2.095346 3.256981 4.315467 2.658860 11 H 2.707592 2.123304 3.040599 4.146899 3.100407 12 H 3.386737 2.092779 2.533440 3.737029 3.772810 6 7 8 9 10 6 H 0.000000 7 H 1.783447 0.000000 8 H 3.593278 3.784287 0.000000 9 C 3.375796 2.706309 2.515058 0.000000 10 H 3.763566 3.149261 3.423391 1.092353 0.000000 11 H 3.684149 2.488723 3.095677 1.096697 1.773819 12 H 4.162351 3.671401 2.139792 1.089899 1.766564 11 12 11 H 0.000000 12 H 1.778087 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9191583 4.1784759 2.9711986 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4716560680 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.04D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000181 0.000527 -0.000023 Rot= 1.000000 -0.000219 -0.000018 0.000531 Ang= -0.07 deg. 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) = -248.590917120 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002183976 0.006696176 -0.000831102 2 7 -0.003572154 -0.014508009 -0.000109695 3 6 0.001886350 0.016452385 0.003827073 4 8 -0.000499889 -0.008602536 -0.002833426 5 1 -0.000002060 -0.000009378 -0.000006348 6 1 -0.000009982 -0.000031286 -0.000003699 7 1 -0.000007632 -0.000028039 -0.000029762 8 1 -0.000017993 0.000001704 0.000020237 9 6 0.000067579 0.000054552 -0.000053271 10 1 -0.000012929 -0.000000975 0.000007213 11 1 -0.000006045 -0.000010670 0.000004032 12 1 -0.000009220 -0.000013925 0.000008749 ------------------------------------------------------------------- Cartesian Forces: Max 0.016452385 RMS 0.004231943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009808412 RMS 0.001921759 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 6 out of 61 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 DE= -6.03D-07 DEPred=-5.47D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.33D-02 DXMaxT set to 5.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00170 0.00219 0.00925 0.04934 0.06918 Eigenvalues --- 0.07486 0.07489 0.07707 0.15037 0.15388 Eigenvalues --- 0.15860 0.16009 0.16217 0.16769 0.17420 Eigenvalues --- 0.21737 0.22365 0.27144 0.32841 0.33910 Eigenvalues --- 0.34200 0.34304 0.34347 0.34831 0.35189 Eigenvalues --- 0.37064 0.38856 0.44900 0.888301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.20472168D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.52370 0.47630 Iteration 1 RMS(Cart)= 0.00208566 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75497 -0.00004 0.00017 -0.00036 -0.00020 2.75478 R2 2.06380 -0.00000 0.00009 -0.00005 0.00004 2.06384 R3 2.05525 -0.00001 -0.00007 0.00006 -0.00000 2.05525 R4 2.07078 0.00003 -0.00011 0.00018 0.00007 2.07085 R5 2.58722 0.00003 -0.00023 0.00026 0.00003 2.58725 R6 2.74918 -0.00005 0.00014 -0.00037 -0.00023 2.74895 R7 2.29368 -0.00009 0.00026 -0.00038 -0.00011 2.29357 R8 2.08902 0.00002 -0.00012 0.00021 0.00009 2.08911 R9 2.06425 0.00000 0.00007 -0.00003 0.00004 2.06429 R10 2.07246 0.00001 -0.00008 0.00009 0.00001 2.07247 R11 2.05961 0.00001 0.00001 0.00002 0.00002 2.05963 A1 1.92690 0.00001 0.00017 0.00020 0.00037 1.92727 A2 1.89711 0.00001 -0.00011 0.00009 -0.00002 1.89709 A3 1.92799 0.00002 -0.00023 0.00019 -0.00004 1.92795 A4 1.90406 0.00000 -0.00032 0.00027 -0.00005 1.90400 A5 1.89588 -0.00002 0.00007 -0.00023 -0.00015 1.89573 A6 1.91175 -0.00003 0.00042 -0.00052 -0.00010 1.91164 A7 2.07425 -0.00046 0.00011 0.00028 0.00040 2.07465 A8 2.01429 0.00195 0.00003 0.00015 0.00017 2.01446 A9 2.08006 -0.00046 0.00004 0.00036 0.00040 2.08047 A10 2.19029 0.00030 0.00024 -0.00023 0.00001 2.19031 A11 1.96160 0.00028 0.00008 -0.00021 -0.00014 1.96146 A12 2.12508 0.00031 -0.00033 0.00046 0.00012 2.12520 A13 1.91777 0.00002 0.00030 -0.00007 0.00023 1.91799 A14 1.95270 -0.00000 -0.00039 0.00032 -0.00008 1.95262 A15 1.91677 0.00001 0.00009 -0.00006 0.00003 1.91680 A16 1.88937 -0.00001 -0.00004 0.00000 -0.00003 1.88934 A17 1.88665 -0.00001 -0.00004 0.00004 0.00000 1.88665 A18 1.89917 -0.00002 0.00008 -0.00023 -0.00015 1.89902 D1 -2.50962 0.00097 0.00386 0.00109 0.00495 -2.50467 D2 1.13136 -0.00097 0.00347 -0.00060 0.00287 1.13423 D3 -0.42174 0.00099 0.00350 0.00159 0.00510 -0.41664 D4 -3.06395 -0.00096 0.00311 -0.00010 0.00302 -3.06093 D5 1.67623 0.00097 0.00381 0.00112 0.00493 1.68116 D6 -0.96598 -0.00097 0.00342 -0.00057 0.00285 -0.96312 D7 0.52360 -0.00981 -0.00000 0.00000 -0.00000 0.52360 D8 -2.73641 -0.00137 -0.00018 0.00011 -0.00007 -2.73648 D9 -3.13632 -0.00710 0.00040 0.00168 0.00209 -3.13423 D10 -0.11314 0.00134 0.00022 0.00180 0.00202 -0.11112 D11 -1.18413 0.00098 -0.00246 0.00142 -0.00104 -1.18517 D12 0.91506 0.00098 -0.00256 0.00158 -0.00098 0.91408 D13 3.02593 0.00097 -0.00266 0.00146 -0.00120 3.02473 D14 2.45861 -0.00098 -0.00287 -0.00025 -0.00312 2.45548 D15 -1.72539 -0.00098 -0.00297 -0.00009 -0.00306 -1.72845 D16 0.38549 -0.00099 -0.00307 -0.00022 -0.00329 0.38220 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007096 0.001800 NO RMS Displacement 0.002086 0.001200 NO Predicted change in Energy=-1.950014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007357 0.024093 0.006117 2 7 0 0.016037 0.215523 1.451069 3 6 0 1.167026 -0.066631 2.136694 4 8 0 2.292776 0.028181 1.693104 5 1 0 -0.608375 0.800854 -0.471568 6 1 0 1.011649 0.081299 -0.369663 7 1 0 -0.435722 -0.953053 -0.244011 8 1 0 0.978489 -0.285433 3.203807 9 6 0 -1.265491 0.062196 2.122095 10 1 0 -1.935505 0.875477 1.834111 11 1 0 -1.749390 -0.888252 1.866653 12 1 0 -1.124822 0.105746 3.202013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457766 0.000000 3 C 2.434495 1.369113 0.000000 4 O 2.852465 2.297220 1.213702 0.000000 5 H 1.092137 2.104527 3.272248 3.701285 0.000000 6 H 1.087592 2.079501 2.515522 2.428810 1.775562 7 H 1.095844 2.107831 3.003715 3.487110 1.777015 8 H 3.360494 2.061398 1.105509 2.026802 4.148076 9 C 2.462056 1.454681 2.435970 3.584195 2.775699 10 H 2.790013 2.095417 3.256505 4.314644 2.661390 11 H 2.707147 2.123149 3.041951 4.148382 3.101978 12 H 3.386613 2.092705 2.533217 3.736683 3.774266 6 7 8 9 10 6 H 0.000000 7 H 1.783411 0.000000 8 H 3.592392 3.785915 0.000000 9 C 3.375587 2.705126 2.515232 0.000000 10 H 3.764711 3.148247 3.422739 1.092373 0.000000 11 H 3.682998 2.486930 3.097207 1.096704 1.773820 12 H 4.161967 3.670285 2.139379 1.089911 1.766592 11 12 11 H 0.000000 12 H 1.778005 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9191965 4.1781203 2.9709402 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4712540197 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.03D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000150 -0.000299 0.000068 Rot= 1.000000 0.000110 0.000013 -0.000385 Ang= 0.05 deg. 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) = -248.590917318 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002185672 0.006653264 -0.000881140 2 7 -0.003521232 -0.014485693 -0.000103821 3 6 0.001733393 0.016468233 0.003871870 4 8 -0.000405605 -0.008624402 -0.002868494 5 1 -0.000002998 -0.000003608 -0.000001254 6 1 -0.000002634 -0.000007732 -0.000004689 7 1 -0.000001827 -0.000009383 -0.000007066 8 1 -0.000004313 0.000005304 -0.000001829 9 6 0.000036863 0.000010321 -0.000013375 10 1 -0.000006342 -0.000000015 0.000002448 11 1 -0.000003593 -0.000003621 0.000001151 12 1 -0.000007386 -0.000002667 0.000006201 ------------------------------------------------------------------- Cartesian Forces: Max 0.016468233 RMS 0.004229653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009833837 RMS 0.001926794 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 6 out of 61 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= -1.98D-07 DEPred=-1.95D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.20D-02 DXMaxT set to 5.22D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00175 0.00217 0.00993 0.04959 0.06714 Eigenvalues --- 0.07473 0.07491 0.07713 0.14633 0.15202 Eigenvalues --- 0.15858 0.16033 0.16213 0.16767 0.17278 Eigenvalues --- 0.21768 0.22387 0.27262 0.32448 0.33765 Eigenvalues --- 0.34128 0.34298 0.34335 0.34834 0.35188 Eigenvalues --- 0.36147 0.38854 0.45191 0.889241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.73572301D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90151 0.05118 0.04732 Iteration 1 RMS(Cart)= 0.00012036 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75478 -0.00002 0.00004 -0.00009 -0.00006 2.75472 R2 2.06384 0.00000 0.00000 -0.00001 -0.00000 2.06384 R3 2.05525 -0.00000 -0.00001 0.00000 -0.00000 2.05525 R4 2.07085 0.00001 -0.00002 0.00005 0.00004 2.07088 R5 2.58725 -0.00000 -0.00003 0.00003 0.00000 2.58725 R6 2.74895 -0.00002 0.00004 -0.00009 -0.00005 2.74889 R7 2.29357 -0.00000 0.00004 -0.00005 -0.00001 2.29355 R8 2.08911 -0.00000 -0.00002 0.00002 -0.00000 2.08911 R9 2.06429 0.00000 0.00000 0.00000 0.00001 2.06429 R10 2.07247 0.00000 -0.00001 0.00003 0.00002 2.07249 R11 2.05963 0.00001 -0.00000 0.00002 0.00002 2.05965 A1 1.92727 -0.00000 -0.00002 0.00002 0.00000 1.92727 A2 1.89709 0.00001 -0.00001 0.00007 0.00006 1.89715 A3 1.92795 0.00000 -0.00002 0.00005 0.00003 1.92798 A4 1.90400 -0.00000 -0.00003 0.00006 0.00004 1.90404 A5 1.89573 -0.00000 0.00002 -0.00007 -0.00004 1.89568 A6 1.91164 -0.00001 0.00005 -0.00014 -0.00009 1.91156 A7 2.07465 -0.00048 -0.00003 -0.00000 -0.00003 2.07462 A8 2.01446 0.00197 -0.00001 0.00001 -0.00000 2.01446 A9 2.08047 -0.00048 -0.00004 0.00000 -0.00003 2.08044 A10 2.19031 0.00030 0.00002 -0.00001 0.00002 2.19032 A11 1.96146 0.00029 0.00002 -0.00007 -0.00005 1.96141 A12 2.12520 0.00030 -0.00005 0.00007 0.00003 2.12523 A13 1.91799 0.00001 0.00001 0.00006 0.00006 1.91806 A14 1.95262 -0.00000 -0.00003 0.00001 -0.00002 1.95260 A15 1.91680 0.00001 0.00001 0.00006 0.00007 1.91687 A16 1.88934 -0.00000 -0.00000 -0.00003 -0.00003 1.88931 A17 1.88665 -0.00001 -0.00000 -0.00001 -0.00002 1.88663 A18 1.89902 -0.00001 0.00002 -0.00009 -0.00007 1.89895 D1 -2.50467 0.00097 -0.00010 -0.00011 -0.00022 -2.50488 D2 1.13423 -0.00097 0.00006 -0.00015 -0.00008 1.13415 D3 -0.41664 0.00097 -0.00015 0.00002 -0.00013 -0.41677 D4 -3.06093 -0.00097 0.00001 -0.00001 0.00000 -3.06093 D5 1.68116 0.00097 -0.00011 -0.00008 -0.00018 1.68098 D6 -0.96312 -0.00097 0.00006 -0.00011 -0.00005 -0.96317 D7 0.52360 -0.00983 0.00000 0.00000 -0.00000 0.52360 D8 -2.73648 -0.00137 -0.00001 -0.00005 -0.00006 -2.73654 D9 -3.13423 -0.00712 -0.00017 0.00003 -0.00013 -3.13436 D10 -0.11112 0.00134 -0.00018 -0.00001 -0.00019 -0.11131 D11 -1.18517 0.00097 -0.00014 -0.00007 -0.00021 -1.18539 D12 0.91408 0.00097 -0.00016 -0.00006 -0.00022 0.91386 D13 3.02473 0.00097 -0.00015 -0.00013 -0.00027 3.02446 D14 2.45548 -0.00097 0.00002 -0.00010 -0.00008 2.45540 D15 -1.72845 -0.00097 0.00001 -0.00009 -0.00009 -1.72854 D16 0.38220 -0.00098 0.00002 -0.00016 -0.00014 0.38206 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.027743D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4578 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3691 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4547 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2137 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1055 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0967 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4246 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.6953 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4636 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.0914 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.6171 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5291 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8689 -DE/DX = -0.0005 ! ! A8 A(1,2,9) 115.4202 -DE/DX = 0.002 ! ! A9 A(3,2,9) 119.2019 -DE/DX = -0.0005 ! ! A10 A(2,3,4) 125.4952 -DE/DX = 0.0003 ! ! A11 A(2,3,8) 112.3834 -DE/DX = 0.0003 ! ! A12 A(4,3,8) 121.765 -DE/DX = 0.0003 ! ! A13 A(2,9,10) 109.893 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.8769 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.8248 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2513 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.0971 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8056 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -143.5067 -DE/DX = 0.001 ! ! D2 D(5,1,2,9) 64.9868 -DE/DX = -0.001 ! ! D3 D(6,1,2,3) -23.8719 -DE/DX = 0.001 ! ! D4 D(6,1,2,9) -175.3783 -DE/DX = -0.001 ! ! D5 D(7,1,2,3) 96.3236 -DE/DX = 0.001 ! ! D6 D(7,1,2,9) -55.1829 -DE/DX = -0.001 ! ! D7 D(1,2,3,4) 29.9999 -DE/DX = -0.0098 ! ! D8 D(1,2,3,8) -156.7885 -DE/DX = -0.0014 ! ! D9 D(9,2,3,4) -179.5781 -DE/DX = -0.0071 ! ! D10 D(9,2,3,8) -6.3665 -DE/DX = 0.0013 ! ! D11 D(1,2,9,10) -67.9054 -DE/DX = 0.001 ! ! D12 D(1,2,9,11) 52.3729 -DE/DX = 0.001 ! ! D13 D(1,2,9,12) 173.3044 -DE/DX = 0.001 ! ! D14 D(3,2,9,10) 140.6888 -DE/DX = -0.001 ! ! D15 D(3,2,9,11) -99.033 -DE/DX = -0.001 ! ! D16 D(3,2,9,12) 21.8986 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01322600 RMS(Int)= 0.01013206 Iteration 2 RMS(Cart)= 0.00027488 RMS(Int)= 0.01012918 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.01012918 Iteration 1 RMS(Cart)= 0.00559875 RMS(Int)= 0.00426392 Iteration 2 RMS(Cart)= 0.00236454 RMS(Int)= 0.00475470 Iteration 3 RMS(Cart)= 0.00099680 RMS(Int)= 0.00520821 Iteration 4 RMS(Cart)= 0.00041991 RMS(Int)= 0.00543127 Iteration 5 RMS(Cart)= 0.00017684 RMS(Int)= 0.00553004 Iteration 6 RMS(Cart)= 0.00007446 RMS(Int)= 0.00557243 Iteration 7 RMS(Cart)= 0.00003135 RMS(Int)= 0.00559042 Iteration 8 RMS(Cart)= 0.00001320 RMS(Int)= 0.00559802 Iteration 9 RMS(Cart)= 0.00000556 RMS(Int)= 0.00560122 Iteration 10 RMS(Cart)= 0.00000234 RMS(Int)= 0.00560257 Iteration 11 RMS(Cart)= 0.00000099 RMS(Int)= 0.00560314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015383 0.019080 0.010062 2 7 0 0.026792 0.217729 1.453594 3 6 0 1.174658 -0.085619 2.135424 4 8 0 2.302174 0.079255 1.717109 5 1 0 -0.611715 0.801046 -0.464997 6 1 0 0.999959 0.061050 -0.377493 7 1 0 -0.459129 -0.953742 -0.230040 8 1 0 0.980181 -0.306550 3.201033 9 6 0 -1.260163 0.065219 2.114284 10 1 0 -1.924216 0.884086 1.828307 11 1 0 -1.746844 -0.880733 1.847626 12 1 0 -1.127002 0.099180 3.195510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457747 0.000000 3 C 2.438098 1.369127 0.000000 4 O 2.879010 2.294771 1.213863 0.000000 5 H 1.092137 2.104505 3.277116 3.711241 0.000000 6 H 1.087603 2.079539 2.523248 2.466465 1.775597 7 H 1.095876 2.107864 3.003051 3.533167 1.777011 8 H 3.358493 2.058485 1.105511 2.024485 4.147370 9 C 2.445272 1.454656 2.439580 3.584437 2.759459 10 H 2.774508 2.095441 3.261544 4.303776 2.643634 11 H 2.680347 2.123126 3.041415 4.163311 3.076544 12 H 3.374788 2.092741 2.540781 3.734342 3.762638 6 7 8 9 10 6 H 0.000000 7 H 1.783391 0.000000 8 H 3.597411 3.776604 0.000000 9 C 3.364093 2.678767 2.517613 0.000000 10 H 3.754164 3.124242 3.426006 1.092379 0.000000 11 H 3.658283 2.445453 3.098074 1.096718 1.773815 12 H 4.158337 3.645421 2.145896 1.089924 1.766599 11 12 11 H 0.000000 12 H 1.777984 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9665413 4.1523002 2.9681000 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4304994779 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.96D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.015104 0.004181 0.005831 Rot= 0.999990 0.000510 0.001290 -0.004248 Ang= 0.51 deg. 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) = -248.588656974 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004281849 0.007150130 -0.001604102 2 7 -0.007573763 -0.017021856 -0.003285046 3 6 0.002360554 0.027079210 0.008258164 4 8 0.000107646 -0.013278015 -0.004772512 5 1 0.000147155 -0.000017960 -0.000074182 6 1 0.000086641 0.000203129 -0.000395217 7 1 -0.000064211 0.000002659 0.000020813 8 1 0.000104100 -0.003201858 -0.000273678 9 6 0.000626022 -0.001035106 0.002006794 10 1 0.000325027 0.000066037 -0.000114106 11 1 -0.000199026 -0.000010678 0.000061798 12 1 -0.000201994 0.000064307 0.000171275 ------------------------------------------------------------------- Cartesian Forces: Max 0.027079210 RMS 0.006351688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015169540 RMS 0.003122208 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00175 0.00217 0.01004 0.04985 0.06714 Eigenvalues --- 0.07473 0.07491 0.07713 0.14631 0.15196 Eigenvalues --- 0.15858 0.16033 0.16214 0.16766 0.17274 Eigenvalues --- 0.21641 0.22081 0.27295 0.32448 0.33765 Eigenvalues --- 0.34129 0.34298 0.34335 0.34834 0.35188 Eigenvalues --- 0.36148 0.38854 0.45188 0.889231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.18884353D-04 EMin= 1.75052655D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02488445 RMS(Int)= 0.00063665 Iteration 2 RMS(Cart)= 0.00069439 RMS(Int)= 0.00023374 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00023374 Iteration 1 RMS(Cart)= 0.00004007 RMS(Int)= 0.00002944 Iteration 2 RMS(Cart)= 0.00001674 RMS(Int)= 0.00003283 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00003593 Iteration 4 RMS(Cart)= 0.00000292 RMS(Int)= 0.00003744 Iteration 5 RMS(Cart)= 0.00000122 RMS(Int)= 0.00003810 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75474 0.00090 0.00000 0.00419 0.00419 2.75893 R2 2.06384 -0.00006 0.00000 -0.00039 -0.00039 2.06345 R3 2.05527 0.00023 0.00000 0.00029 0.00029 2.05556 R4 2.07090 0.00002 0.00000 -0.00025 -0.00025 2.07066 R5 2.58727 0.00141 0.00000 0.00631 0.00631 2.59359 R6 2.74890 0.00058 0.00000 0.00419 0.00419 2.75309 R7 2.29387 -0.00006 0.00000 -0.00158 -0.00158 2.29229 R8 2.08911 0.00036 0.00000 0.00057 0.00057 2.08968 R9 2.06430 -0.00012 0.00000 -0.00062 -0.00062 2.06367 R10 2.07250 0.00008 0.00000 0.00027 0.00027 2.07277 R11 2.05966 0.00015 0.00000 -0.00031 -0.00031 2.05935 A1 1.92727 0.00003 0.00000 -0.00034 -0.00034 1.92692 A2 1.89715 0.00044 0.00000 0.00074 0.00074 1.89790 A3 1.92799 -0.00009 0.00000 -0.00055 -0.00055 1.92744 A4 1.90405 -0.00033 0.00000 -0.00268 -0.00268 1.90136 A5 1.89568 -0.00003 0.00000 0.00097 0.00097 1.89665 A6 1.91156 -0.00003 0.00000 0.00184 0.00184 1.91340 A7 2.07969 -0.00163 0.00000 -0.01323 -0.01353 2.06616 A8 1.99312 0.00539 0.00000 0.00931 0.00873 2.00185 A9 2.08555 -0.00261 0.00000 -0.01862 -0.01886 2.06669 A10 2.18590 0.00191 0.00000 0.00372 0.00296 2.18885 A11 1.95716 0.00116 0.00000 0.00780 0.00704 1.96420 A12 2.12084 -0.00002 0.00000 0.00165 0.00088 2.12172 A13 1.91805 -0.00063 0.00000 -0.00412 -0.00412 1.91394 A14 1.95261 0.00035 0.00000 0.00271 0.00271 1.95531 A15 1.91687 0.00035 0.00000 0.00007 0.00007 1.91694 A16 1.88931 0.00008 0.00000 0.00037 0.00037 1.88968 A17 1.88664 0.00000 0.00000 -0.00102 -0.00103 1.88561 A18 1.89895 -0.00016 0.00000 0.00192 0.00192 1.90086 D1 -2.51522 0.00073 0.00000 -0.04231 -0.04242 -2.55764 D2 1.14448 -0.00075 0.00000 0.00591 0.00602 1.15050 D3 -0.42711 0.00062 0.00000 -0.04534 -0.04545 -0.47256 D4 -3.05060 -0.00086 0.00000 0.00288 0.00299 -3.04761 D5 1.67065 0.00080 0.00000 -0.04294 -0.04305 1.62759 D6 -0.95284 -0.00068 0.00000 0.00527 0.00539 -0.94745 D7 0.62832 -0.01517 0.00000 0.00000 0.00000 0.62832 D8 -2.72155 0.00107 0.00000 0.07046 0.07030 -2.65125 D9 -3.05893 -0.01122 0.00000 -0.04242 -0.04199 -3.10092 D10 -0.12561 0.00502 0.00000 0.02804 0.02830 -0.09730 D11 -1.19578 0.00088 0.00000 -0.00701 -0.00706 -1.20284 D12 0.90346 0.00078 0.00000 -0.00756 -0.00762 0.89585 D13 3.01407 0.00105 0.00000 -0.00329 -0.00335 3.01072 D14 2.46580 -0.00093 0.00000 0.03961 0.03967 2.50547 D15 -1.71814 -0.00103 0.00000 0.03907 0.03912 -1.67902 D16 0.39246 -0.00076 0.00000 0.04333 0.04339 0.43585 Item Value Threshold Converged? Maximum Force 0.003290 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.081248 0.001800 NO RMS Displacement 0.024996 0.001200 NO Predicted change in Energy=-3.093986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010642 0.024552 0.006998 2 7 0 0.021143 0.246844 1.449589 3 6 0 1.166082 -0.075555 2.134307 4 8 0 2.296637 0.056669 1.715023 5 1 0 -0.620910 0.786474 -0.482246 6 1 0 1.004818 0.084492 -0.378315 7 1 0 -0.432519 -0.961148 -0.218986 8 1 0 0.967469 -0.349545 3.187068 9 6 0 -1.260180 0.072769 2.120695 10 1 0 -1.940582 0.874984 1.827309 11 1 0 -1.729810 -0.885868 1.868573 12 1 0 -1.122190 0.125332 3.200407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459963 0.000000 3 C 2.433135 1.372467 0.000000 4 O 2.870874 2.298803 1.213028 0.000000 5 H 1.091930 2.106043 3.283715 3.724605 0.000000 6 H 1.087758 2.082116 2.522874 2.460007 1.773857 7 H 1.095743 2.109312 2.979562 3.496374 1.777352 8 H 3.348059 2.066409 1.105813 2.024503 4.156603 9 C 2.455888 1.456871 2.430830 3.579913 2.773687 10 H 2.785935 2.094182 3.263301 4.316975 2.661468 11 H 2.692557 2.127068 3.018843 4.138143 3.090750 12 H 3.382833 2.094598 2.532413 3.728198 3.774960 6 7 8 9 10 6 H 0.000000 7 H 1.784569 0.000000 8 H 3.591899 3.732992 0.000000 9 C 3.372744 2.688516 2.505578 0.000000 10 H 3.763646 3.135756 3.435866 1.092049 0.000000 11 H 3.669917 2.458971 3.049817 1.096861 1.773902 12 H 4.163302 3.653538 2.142980 1.089762 1.765543 11 12 11 H 0.000000 12 H 1.779188 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9087114 4.1685721 2.9730327 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.3845819060 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.10D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.004870 0.010236 -0.001296 Rot= 0.999996 -0.000040 -0.000008 0.002833 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.588963034 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003020486 0.007997490 -0.000987876 2 7 -0.004816339 -0.016892244 -0.000374313 3 6 0.002400797 0.019099821 0.005692527 4 8 -0.000565882 -0.010033569 -0.004126021 5 1 -0.000049440 -0.000042286 0.000034488 6 1 -0.000030469 -0.000093841 -0.000031893 7 1 -0.000002911 -0.000121271 -0.000099543 8 1 -0.000051152 -0.000033890 -0.000025335 9 6 0.000264145 0.000232581 -0.000175739 10 1 -0.000066508 -0.000023093 0.000014253 11 1 -0.000028152 -0.000059446 0.000029085 12 1 -0.000074574 -0.000030252 0.000050368 ------------------------------------------------------------------- Cartesian Forces: Max 0.019099821 RMS 0.005010966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011806837 RMS 0.002307877 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.06D-04 DEPred=-3.09D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 8.7728D-01 4.1570D-01 Trust test= 9.89D-01 RLast= 1.39D-01 DXMaxT set to 5.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00219 0.01035 0.04898 0.06736 Eigenvalues --- 0.07468 0.07492 0.07729 0.14631 0.15190 Eigenvalues --- 0.15852 0.16035 0.16213 0.16760 0.17295 Eigenvalues --- 0.21192 0.21685 0.27330 0.32444 0.33771 Eigenvalues --- 0.34134 0.34299 0.34336 0.34833 0.35188 Eigenvalues --- 0.36194 0.38854 0.45115 0.889401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.66669683D-06 EMin= 1.75011036D-03 Quartic linear search produced a step of 0.00843. Iteration 1 RMS(Cart)= 0.00491553 RMS(Int)= 0.00001445 Iteration 2 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75893 -0.00017 0.00004 -0.00066 -0.00063 2.75831 R2 2.06345 -0.00002 -0.00000 -0.00015 -0.00015 2.06330 R3 2.05556 -0.00002 0.00000 -0.00007 -0.00006 2.05550 R4 2.07066 0.00013 -0.00000 0.00058 0.00057 2.07123 R5 2.59359 0.00014 0.00005 0.00045 0.00050 2.59409 R6 2.75309 -0.00014 0.00004 -0.00052 -0.00049 2.75260 R7 2.29229 -0.00019 -0.00001 -0.00037 -0.00038 2.29191 R8 2.08968 -0.00001 0.00000 0.00008 0.00009 2.08977 R9 2.06367 0.00002 -0.00001 0.00001 0.00000 2.06367 R10 2.07277 0.00006 0.00000 0.00028 0.00029 2.07305 R11 2.05935 0.00004 -0.00000 0.00014 0.00014 2.05949 A1 1.92692 -0.00005 -0.00000 -0.00059 -0.00059 1.92633 A2 1.89790 0.00008 0.00001 0.00086 0.00087 1.89876 A3 1.92744 0.00009 -0.00000 0.00084 0.00084 1.92828 A4 1.90136 0.00003 -0.00002 0.00083 0.00080 1.90217 A5 1.89665 -0.00004 0.00001 -0.00048 -0.00047 1.89618 A6 1.91340 -0.00011 0.00002 -0.00148 -0.00146 1.91194 A7 2.06616 -0.00063 -0.00011 -0.00009 -0.00021 2.06596 A8 2.00185 0.00258 0.00007 -0.00039 -0.00032 2.00153 A9 2.06669 -0.00053 -0.00016 0.00034 0.00018 2.06687 A10 2.18885 0.00033 0.00002 -0.00030 -0.00028 2.18857 A11 1.96420 0.00040 0.00006 -0.00027 -0.00022 1.96398 A12 2.12172 0.00051 0.00001 0.00064 0.00064 2.12236 A13 1.91394 0.00008 -0.00003 0.00034 0.00031 1.91424 A14 1.95531 -0.00001 0.00002 0.00021 0.00024 1.95555 A15 1.91694 0.00010 0.00000 0.00081 0.00081 1.91775 A16 1.88968 -0.00004 0.00000 -0.00039 -0.00038 1.88930 A17 1.88561 -0.00006 -0.00001 -0.00022 -0.00023 1.88538 A18 1.90086 -0.00008 0.00002 -0.00079 -0.00078 1.90009 D1 -2.55764 0.00111 -0.00036 -0.00921 -0.00957 -2.56721 D2 1.15050 -0.00118 0.00005 -0.00910 -0.00904 1.14145 D3 -0.47256 0.00117 -0.00038 -0.00802 -0.00841 -0.48097 D4 -3.04761 -0.00112 0.00003 -0.00791 -0.00788 -3.05549 D5 1.62759 0.00114 -0.00036 -0.00878 -0.00914 1.61845 D6 -0.94745 -0.00116 0.00005 -0.00866 -0.00862 -0.95607 D7 0.62832 -0.01181 0.00000 0.00000 -0.00000 0.62832 D8 -2.65125 -0.00168 0.00059 0.00060 0.00119 -2.65006 D9 -3.10092 -0.00842 -0.00035 -0.00036 -0.00071 -3.10164 D10 -0.09730 0.00171 0.00024 0.00023 0.00047 -0.09683 D11 -1.20284 0.00116 -0.00006 0.00639 0.00633 -1.19651 D12 0.89585 0.00115 -0.00006 0.00627 0.00621 0.90205 D13 3.01072 0.00112 -0.00003 0.00597 0.00594 3.01666 D14 2.50547 -0.00110 0.00033 0.00665 0.00699 2.51246 D15 -1.67902 -0.00111 0.00033 0.00654 0.00687 -1.67215 D16 0.43585 -0.00114 0.00037 0.00623 0.00660 0.44245 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.014497 0.001800 NO RMS Displacement 0.004915 0.001200 NO Predicted change in Energy=-7.526602D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010421 0.025672 0.007555 2 7 0 0.021716 0.247034 1.449946 3 6 0 1.166323 -0.078153 2.134435 4 8 0 2.296771 0.052183 1.714854 5 1 0 -0.627140 0.783596 -0.479628 6 1 0 1.003813 0.092164 -0.379811 7 1 0 -0.425631 -0.962926 -0.219590 8 1 0 0.966928 -0.353552 3.186727 9 6 0 -1.259813 0.074354 2.120462 10 1 0 -1.941359 0.873954 1.822623 11 1 0 -1.728056 -0.886245 1.872603 12 1 0 -1.123817 0.131920 3.200245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459632 0.000000 3 C 2.432925 1.372733 0.000000 4 O 2.870316 2.298700 1.212827 0.000000 5 H 1.091851 2.105272 3.285186 3.728267 0.000000 6 H 1.087724 2.082429 2.525242 2.461902 1.774275 7 H 1.096047 2.109851 2.976335 3.490558 1.777235 8 H 3.347561 2.066528 1.105858 2.024726 4.156480 9 C 2.455143 1.456614 2.430965 3.579707 2.768351 10 H 2.782549 2.094177 3.265183 4.318410 2.652489 11 H 2.694489 2.127125 3.016455 4.135791 3.087617 12 H 3.382929 2.095004 2.534723 3.730036 3.769991 6 7 8 9 10 6 H 0.000000 7 H 1.783870 0.000000 8 H 3.594471 3.730088 0.000000 9 C 3.372785 2.692146 2.505674 0.000000 10 H 3.759780 3.137227 3.438849 1.092049 0.000000 11 H 3.673385 2.465657 3.045263 1.097013 1.773780 12 H 4.164755 3.658062 2.146411 1.089835 1.765455 11 12 11 H 0.000000 12 H 1.778875 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9123935 4.1685727 2.9735128 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.3935600008 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.10D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000220 0.000589 0.000129 Rot= 1.000000 -0.000212 -0.000012 0.000623 Ang= -0.08 deg. 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) = -248.588963729 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002936991 0.007709603 -0.001217186 2 7 -0.004632071 -0.016746112 -0.000255445 3 6 0.002028494 0.018998009 0.005661436 4 8 -0.000356019 -0.009984988 -0.004140367 5 1 0.000004741 0.000010734 -0.000009055 6 1 -0.000009247 -0.000006578 0.000004289 7 1 -0.000012022 -0.000000521 0.000001127 8 1 -0.000000675 0.000021224 -0.000018943 9 6 0.000055784 0.000006638 -0.000022765 10 1 -0.000000514 0.000005148 0.000001076 11 1 -0.000019134 -0.000007129 -0.000000433 12 1 0.000003674 -0.000006027 -0.000003734 ------------------------------------------------------------------- Cartesian Forces: Max 0.018998009 RMS 0.004959740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011766527 RMS 0.002298851 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 7 out of 61 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 DE= -6.95D-07 DEPred=-7.53D-07 R= 9.23D-01 Trust test= 9.23D-01 RLast= 2.70D-02 DXMaxT set to 5.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00191 0.00213 0.01053 0.04839 0.06754 Eigenvalues --- 0.07468 0.07487 0.07727 0.14326 0.15198 Eigenvalues --- 0.15857 0.16030 0.16213 0.16828 0.17355 Eigenvalues --- 0.21140 0.21886 0.27079 0.32344 0.33571 Eigenvalues --- 0.34087 0.34301 0.34344 0.34833 0.35187 Eigenvalues --- 0.35890 0.38901 0.45170 0.892331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.12008323D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.47400 0.52600 Iteration 1 RMS(Cart)= 0.00264704 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75831 -0.00003 0.00033 -0.00049 -0.00016 2.75815 R2 2.06330 0.00001 0.00008 0.00000 0.00008 2.06338 R3 2.05550 -0.00001 0.00003 -0.00004 -0.00000 2.05550 R4 2.07123 0.00000 -0.00030 0.00028 -0.00002 2.07121 R5 2.59409 0.00000 -0.00026 0.00019 -0.00007 2.59402 R6 2.75260 -0.00005 0.00026 -0.00046 -0.00021 2.75240 R7 2.29191 0.00003 0.00020 -0.00017 0.00003 2.29194 R8 2.08977 -0.00002 -0.00005 -0.00001 -0.00005 2.08972 R9 2.06367 0.00000 -0.00000 0.00005 0.00005 2.06372 R10 2.07305 0.00001 -0.00015 0.00016 0.00001 2.07307 R11 2.05949 -0.00000 -0.00007 0.00008 0.00001 2.05950 A1 1.92633 0.00000 0.00031 0.00003 0.00034 1.92667 A2 1.89876 -0.00000 -0.00046 0.00039 -0.00007 1.89869 A3 1.92828 -0.00000 -0.00044 0.00023 -0.00021 1.92807 A4 1.90217 -0.00000 -0.00042 0.00025 -0.00017 1.90199 A5 1.89618 -0.00000 0.00025 -0.00032 -0.00007 1.89611 A6 1.91194 0.00000 0.00077 -0.00059 0.00018 1.91212 A7 2.06596 -0.00058 0.00011 0.00037 0.00048 2.06644 A8 2.00153 0.00261 0.00017 0.00007 0.00023 2.00176 A9 2.06687 -0.00062 -0.00010 0.00045 0.00035 2.06722 A10 2.18857 0.00039 0.00015 -0.00018 -0.00004 2.18853 A11 1.96398 0.00041 0.00011 -0.00018 -0.00006 1.96392 A12 2.12236 0.00042 -0.00034 0.00040 0.00006 2.12242 A13 1.91424 -0.00000 -0.00016 0.00030 0.00014 1.91438 A14 1.95555 0.00002 -0.00012 0.00012 -0.00000 1.95555 A15 1.91775 -0.00001 -0.00042 0.00040 -0.00003 1.91772 A16 1.88930 -0.00001 0.00020 -0.00025 -0.00005 1.88925 A17 1.88538 0.00000 0.00012 -0.00013 -0.00001 1.88537 A18 1.90009 -0.00001 0.00041 -0.00047 -0.00006 1.90003 D1 -2.56721 0.00113 0.00503 0.00092 0.00596 -2.56125 D2 1.14145 -0.00111 0.00476 -0.00074 0.00401 1.14547 D3 -0.48097 0.00113 0.00442 0.00149 0.00591 -0.47506 D4 -3.05549 -0.00112 0.00415 -0.00018 0.00396 -3.05153 D5 1.61845 0.00113 0.00481 0.00115 0.00596 1.62441 D6 -0.95607 -0.00111 0.00453 -0.00052 0.00402 -0.95205 D7 0.62832 -0.01177 0.00000 0.00000 -0.00000 0.62832 D8 -2.65006 -0.00173 -0.00062 0.00032 -0.00030 -2.65037 D9 -3.10164 -0.00839 0.00038 0.00160 0.00198 -3.09966 D10 -0.09683 0.00165 -0.00025 0.00193 0.00168 -0.09516 D11 -1.19651 0.00112 -0.00333 0.00135 -0.00198 -1.19849 D12 0.90205 0.00113 -0.00327 0.00132 -0.00195 0.90011 D13 3.01666 0.00113 -0.00312 0.00108 -0.00204 3.01462 D14 2.51246 -0.00114 -0.00368 -0.00029 -0.00397 2.50849 D15 -1.67215 -0.00114 -0.00361 -0.00032 -0.00394 -1.67609 D16 0.44245 -0.00114 -0.00347 -0.00056 -0.00403 0.43842 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008684 0.001800 NO RMS Displacement 0.002648 0.001200 NO Predicted change in Energy=-2.569256D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010556 0.025088 0.007450 2 7 0 0.021496 0.246207 1.449797 3 6 0 1.166542 -0.076801 2.134508 4 8 0 2.296829 0.055730 1.715137 5 1 0 -0.623829 0.785407 -0.480445 6 1 0 1.004218 0.087568 -0.379162 7 1 0 -0.429631 -0.961837 -0.219819 8 1 0 0.967414 -0.352299 3.186797 9 6 0 -1.259853 0.073609 2.120441 10 1 0 -1.940817 0.874416 1.824432 11 1 0 -1.729160 -0.886070 1.871010 12 1 0 -1.123339 0.128981 3.200277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459550 0.000000 3 C 2.433170 1.372696 0.000000 4 O 2.870742 2.298658 1.212841 0.000000 5 H 1.091893 2.105472 3.284328 3.726023 0.000000 6 H 1.087722 2.082306 2.524262 2.461289 1.774197 7 H 1.096036 2.109621 2.978911 3.494722 1.777217 8 H 3.347700 2.066432 1.105832 2.024751 4.156331 9 C 2.455164 1.456505 2.431093 3.579745 2.770522 10 H 2.783647 2.094199 3.264451 4.317387 2.656094 11 H 2.693820 2.127033 3.018185 4.137617 3.089488 12 H 3.382784 2.094892 2.534121 3.729418 3.772018 6 7 8 9 10 6 H 0.000000 7 H 1.783975 0.000000 8 H 3.593174 3.732064 0.000000 9 C 3.372570 2.690397 2.505839 0.000000 10 H 3.761408 3.135996 3.437830 1.092074 0.000000 11 H 3.671866 2.462942 3.047576 1.097019 1.773776 12 H 4.164204 3.656251 2.145475 1.089838 1.765473 11 12 11 H 0.000000 12 H 1.778848 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9120065 4.1682871 2.9732395 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.3925645174 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.09D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000142 -0.000389 0.000042 Rot= 1.000000 0.000134 0.000016 -0.000449 Ang= 0.05 deg. 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) = -248.588963981 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002929153 0.007721595 -0.001238911 2 7 -0.004598674 -0.016752402 -0.000241599 3 6 0.001994372 0.019046438 0.005638113 4 8 -0.000339695 -0.010021065 -0.004140985 5 1 -0.000001105 -0.000000431 -0.000003115 6 1 -0.000002283 -0.000000422 0.000002120 7 1 -0.000000037 -0.000001269 -0.000001002 8 1 0.000002159 0.000007383 -0.000009036 9 6 0.000024802 0.000000906 -0.000005279 10 1 -0.000004099 0.000001068 0.000000230 11 1 -0.000004104 -0.000002304 -0.000000070 12 1 -0.000000490 0.000000502 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.019046438 RMS 0.004966011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011798302 RMS 0.002305228 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 7 out of 61 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= -2.53D-07 DEPred=-2.57D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.49D-02 DXMaxT set to 5.22D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00199 0.00211 0.01102 0.04860 0.06745 Eigenvalues --- 0.07468 0.07489 0.07727 0.14143 0.15179 Eigenvalues --- 0.15858 0.16023 0.16210 0.16858 0.17333 Eigenvalues --- 0.21041 0.21888 0.26846 0.32287 0.33285 Eigenvalues --- 0.34034 0.34301 0.34344 0.34832 0.35183 Eigenvalues --- 0.35584 0.38909 0.45243 0.893831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.42173825D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88156 0.06678 0.05166 Iteration 1 RMS(Cart)= 0.00011933 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75815 -0.00001 0.00005 -0.00006 -0.00001 2.75814 R2 2.06338 0.00000 -0.00000 0.00000 0.00000 2.06338 R3 2.05550 -0.00000 0.00000 -0.00001 -0.00001 2.05549 R4 2.07121 0.00000 -0.00003 0.00003 0.00000 2.07121 R5 2.59402 -0.00000 -0.00002 0.00002 0.00000 2.59402 R6 2.75240 -0.00002 0.00005 -0.00008 -0.00003 2.75236 R7 2.29194 0.00002 0.00002 0.00000 0.00002 2.29196 R8 2.08972 -0.00001 0.00000 -0.00003 -0.00003 2.08969 R9 2.06372 0.00000 -0.00001 0.00001 0.00001 2.06373 R10 2.07307 0.00000 -0.00002 0.00003 0.00001 2.07308 R11 2.05950 -0.00000 -0.00001 0.00001 -0.00000 2.05949 A1 1.92667 0.00000 -0.00001 0.00001 -0.00000 1.92667 A2 1.89869 -0.00000 -0.00004 0.00002 -0.00001 1.89868 A3 1.92807 0.00000 -0.00002 0.00004 0.00002 1.92810 A4 1.90199 -0.00000 -0.00002 0.00003 0.00001 1.90200 A5 1.89611 -0.00000 0.00003 -0.00004 -0.00000 1.89610 A6 1.91212 0.00000 0.00005 -0.00006 -0.00001 1.91211 A7 2.06644 -0.00061 -0.00005 0.00003 -0.00002 2.06642 A8 2.00176 0.00263 -0.00001 0.00000 -0.00001 2.00175 A9 2.06722 -0.00062 -0.00005 -0.00001 -0.00006 2.06716 A10 2.18853 0.00040 0.00002 -0.00004 -0.00002 2.18851 A11 1.96392 0.00041 0.00002 -0.00001 0.00001 1.96393 A12 2.12242 0.00041 -0.00004 0.00005 0.00001 2.12243 A13 1.91438 0.00000 -0.00003 0.00006 0.00003 1.91441 A14 1.95555 0.00000 -0.00001 0.00002 0.00001 1.95556 A15 1.91772 -0.00000 -0.00004 0.00003 -0.00000 1.91771 A16 1.88925 -0.00000 0.00003 -0.00004 -0.00002 1.88924 A17 1.88537 -0.00000 0.00001 -0.00002 -0.00000 1.88537 A18 1.90003 -0.00000 0.00005 -0.00006 -0.00001 1.90002 D1 -2.56125 0.00112 -0.00021 -0.00007 -0.00029 -2.56154 D2 1.14547 -0.00112 -0.00001 -0.00009 -0.00010 1.14537 D3 -0.47506 0.00112 -0.00027 -0.00002 -0.00029 -0.47535 D4 -3.05153 -0.00112 -0.00006 -0.00004 -0.00010 -3.05163 D5 1.62441 0.00112 -0.00023 -0.00006 -0.00030 1.62411 D6 -0.95205 -0.00112 -0.00003 -0.00008 -0.00011 -0.95216 D7 0.62832 -0.01180 0.00000 0.00000 -0.00000 0.62832 D8 -2.65037 -0.00172 -0.00003 -0.00003 -0.00005 -2.65042 D9 -3.09966 -0.00842 -0.00020 0.00001 -0.00018 -3.09984 D10 -0.09516 0.00166 -0.00022 -0.00001 -0.00023 -0.09539 D11 -1.19849 0.00113 -0.00009 -0.00007 -0.00016 -1.19865 D12 0.90011 0.00113 -0.00009 -0.00006 -0.00015 0.89995 D13 3.01462 0.00113 -0.00007 -0.00010 -0.00017 3.01445 D14 2.50849 -0.00113 0.00011 -0.00009 0.00002 2.50851 D15 -1.67609 -0.00113 0.00011 -0.00009 0.00002 -1.67607 D16 0.43842 -0.00113 0.00014 -0.00013 0.00001 0.43843 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000343 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.016646D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4595 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,7) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3727 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4565 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2128 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1058 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0921 -DE/DX = 0.0 ! ! R10 R(9,11) 1.097 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.39 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.7872 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4704 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.9762 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.639 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5564 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3982 -DE/DX = -0.0006 ! ! A8 A(1,2,9) 114.6926 -DE/DX = 0.0026 ! ! A9 A(3,2,9) 118.443 -DE/DX = -0.0006 ! ! A10 A(2,3,4) 125.3937 -DE/DX = 0.0004 ! ! A11 A(2,3,8) 112.524 -DE/DX = 0.0004 ! ! A12 A(4,3,8) 121.6057 -DE/DX = 0.0004 ! ! A13 A(2,9,10) 109.6859 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.0446 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.8772 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2462 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.0239 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8637 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -146.749 -DE/DX = 0.0011 ! ! D2 D(5,1,2,9) 65.6303 -DE/DX = -0.0011 ! ! D3 D(6,1,2,3) -27.2191 -DE/DX = 0.0011 ! ! D4 D(6,1,2,9) -174.8398 -DE/DX = -0.0011 ! ! D5 D(7,1,2,3) 93.0719 -DE/DX = 0.0011 ! ! D6 D(7,1,2,9) -54.5487 -DE/DX = -0.0011 ! ! D7 D(1,2,3,4) 35.9998 -DE/DX = -0.0118 ! ! D8 D(1,2,3,8) -151.8549 -DE/DX = -0.0017 ! ! D9 D(9,2,3,4) -177.5973 -DE/DX = -0.0084 ! ! D10 D(9,2,3,8) -5.4521 -DE/DX = 0.0017 ! ! D11 D(1,2,9,10) -68.6687 -DE/DX = 0.0011 ! ! D12 D(1,2,9,11) 51.5723 -DE/DX = 0.0011 ! ! D13 D(1,2,9,12) 172.7249 -DE/DX = 0.0011 ! ! D14 D(3,2,9,10) 143.7261 -DE/DX = -0.0011 ! ! D15 D(3,2,9,11) -96.0329 -DE/DX = -0.0011 ! ! D16 D(3,2,9,12) 25.1197 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01372729 RMS(Int)= 0.01009350 Iteration 2 RMS(Cart)= 0.00027150 RMS(Int)= 0.01009060 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.01009060 Iteration 1 RMS(Cart)= 0.00576554 RMS(Int)= 0.00421598 Iteration 2 RMS(Cart)= 0.00241648 RMS(Int)= 0.00470033 Iteration 3 RMS(Cart)= 0.00101111 RMS(Int)= 0.00514425 Iteration 4 RMS(Cart)= 0.00042280 RMS(Int)= 0.00536079 Iteration 5 RMS(Cart)= 0.00017675 RMS(Int)= 0.00545593 Iteration 6 RMS(Cart)= 0.00007388 RMS(Int)= 0.00549645 Iteration 7 RMS(Cart)= 0.00003088 RMS(Int)= 0.00551351 Iteration 8 RMS(Cart)= 0.00001291 RMS(Int)= 0.00552067 Iteration 9 RMS(Cart)= 0.00000539 RMS(Int)= 0.00552366 Iteration 10 RMS(Cart)= 0.00000225 RMS(Int)= 0.00552491 Iteration 11 RMS(Cart)= 0.00000094 RMS(Int)= 0.00552544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019615 0.020224 0.011689 2 7 0 0.033525 0.248623 1.452283 3 6 0 1.175157 -0.095020 2.132664 4 8 0 2.306413 0.105378 1.743424 5 1 0 -0.628855 0.786031 -0.472673 6 1 0 0.990963 0.067111 -0.387928 7 1 0 -0.454563 -0.962241 -0.204896 8 1 0 0.969217 -0.372240 3.183173 9 6 0 -1.253660 0.076358 2.111712 10 1 0 -1.928607 0.882923 1.817539 11 1 0 -1.725587 -0.878891 1.850445 12 1 0 -1.125075 0.121744 3.192990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459555 0.000000 3 C 2.437067 1.372710 0.000000 4 O 2.901131 2.295931 1.213016 0.000000 5 H 1.091897 2.105471 3.289147 3.740343 0.000000 6 H 1.087731 2.082309 2.532508 2.504902 1.774214 7 H 1.096051 2.109659 2.978632 3.543833 1.777228 8 H 3.345165 2.063243 1.105817 2.022149 4.154592 9 C 2.436415 1.456491 2.434945 3.579189 2.751920 10 H 2.765790 2.094209 3.269407 4.306444 2.635112 11 H 2.664540 2.127039 3.018015 4.151778 3.061317 12 H 3.369426 2.094878 2.542114 3.725133 3.758271 6 7 8 9 10 6 H 0.000000 7 H 1.783988 0.000000 8 H 3.598092 3.722132 0.000000 9 C 3.359556 2.661562 2.508077 0.000000 10 H 3.748803 3.109289 3.440606 1.092080 0.000000 11 H 3.644842 2.418031 3.048742 1.097031 1.773778 12 H 4.159757 3.629083 2.151784 1.089843 1.765481 11 12 11 H 0.000000 12 H 1.778852 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9650964 4.1392572 2.9704187 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.3507799895 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.99D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.017218 0.004192 0.006638 Rot= 0.999990 0.000486 0.001535 -0.004123 Ang= 0.51 deg. 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) = -248.586360293 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005239812 0.008152144 -0.002066388 2 7 -0.009049926 -0.018965113 -0.003894552 3 6 0.002529229 0.029095762 0.010772766 4 8 0.000325438 -0.014395643 -0.006295829 5 1 0.000130061 -0.000016657 -0.000053935 6 1 0.000092220 0.000173154 -0.000451935 7 1 -0.000028101 0.000007921 -0.000019258 8 1 0.000166537 -0.003258481 -0.000410602 9 6 0.000678773 -0.000908607 0.002271966 10 1 0.000314672 0.000069901 -0.000118580 11 1 -0.000170636 -0.000013512 0.000071747 12 1 -0.000228080 0.000059130 0.000194601 ------------------------------------------------------------------- Cartesian Forces: Max 0.029095762 RMS 0.007048818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017159739 RMS 0.003503222 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00199 0.00212 0.01116 0.04896 0.06745 Eigenvalues --- 0.07468 0.07488 0.07727 0.14141 0.15171 Eigenvalues --- 0.15858 0.16024 0.16210 0.16858 0.17323 Eigenvalues --- 0.20928 0.21549 0.26879 0.32288 0.33286 Eigenvalues --- 0.34034 0.34301 0.34344 0.34832 0.35183 Eigenvalues --- 0.35585 0.38908 0.45241 0.893821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.54977209D-04 EMin= 1.99072471D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02639725 RMS(Int)= 0.00067476 Iteration 2 RMS(Cart)= 0.00069699 RMS(Int)= 0.00023536 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00023536 Iteration 1 RMS(Cart)= 0.00004091 RMS(Int)= 0.00002897 Iteration 2 RMS(Cart)= 0.00001697 RMS(Int)= 0.00003229 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00003531 Iteration 4 RMS(Cart)= 0.00000292 RMS(Int)= 0.00003677 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00003741 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75816 0.00106 0.00000 0.00395 0.00395 2.76211 R2 2.06339 -0.00006 0.00000 -0.00046 -0.00046 2.06293 R3 2.05551 0.00026 0.00000 0.00045 0.00045 2.05596 R4 2.07124 0.00001 0.00000 0.00014 0.00014 2.07137 R5 2.59405 0.00166 0.00000 0.00717 0.00717 2.60122 R6 2.75237 0.00066 0.00000 0.00423 0.00423 2.75660 R7 2.29227 -0.00005 0.00000 -0.00217 -0.00217 2.29010 R8 2.08969 0.00040 0.00000 0.00109 0.00109 2.09079 R9 2.06373 -0.00011 0.00000 -0.00058 -0.00058 2.06315 R10 2.07309 0.00007 0.00000 0.00029 0.00029 2.07338 R11 2.05950 0.00017 0.00000 -0.00011 -0.00011 2.05940 A1 1.92666 -0.00002 0.00000 -0.00084 -0.00084 1.92582 A2 1.89868 0.00050 0.00000 0.00190 0.00190 1.90058 A3 1.92810 -0.00003 0.00000 0.00015 0.00014 1.92825 A4 1.90200 -0.00033 0.00000 -0.00228 -0.00228 1.89973 A5 1.89610 -0.00003 0.00000 0.00045 0.00045 1.89655 A6 1.91211 -0.00010 0.00000 0.00058 0.00058 1.91269 A7 2.07181 -0.00185 0.00000 -0.01422 -0.01441 2.05740 A8 1.97816 0.00640 0.00000 0.01167 0.01118 1.98934 A9 2.07256 -0.00297 0.00000 -0.01939 -0.01954 2.05302 A10 2.18365 0.00223 0.00000 0.00458 0.00376 2.18741 A11 1.95922 0.00138 0.00000 0.00816 0.00734 1.96656 A12 2.11757 0.00003 0.00000 0.00202 0.00120 2.11877 A13 1.91440 -0.00062 0.00000 -0.00378 -0.00378 1.91063 A14 1.95556 0.00031 0.00000 0.00239 0.00239 1.95795 A15 1.91771 0.00039 0.00000 0.00104 0.00104 1.91875 A16 1.88923 0.00009 0.00000 0.00021 0.00021 1.88945 A17 1.88537 -0.00001 0.00000 -0.00119 -0.00119 1.88418 A18 1.90002 -0.00017 0.00000 0.00121 0.00120 1.90122 D1 -2.57155 0.00082 0.00000 -0.04139 -0.04149 -2.61304 D2 1.15536 -0.00086 0.00000 0.00051 0.00061 1.15598 D3 -0.48536 0.00071 0.00000 -0.04350 -0.04361 -0.52897 D4 -3.04163 -0.00097 0.00000 -0.00161 -0.00150 -3.04314 D5 1.61412 0.00089 0.00000 -0.04151 -0.04161 1.57251 D6 -0.94216 -0.00078 0.00000 0.00039 0.00049 -0.94167 D7 0.73304 -0.01716 0.00000 0.00000 0.00000 0.73304 D8 -2.63480 0.00064 0.00000 0.07259 0.07244 -2.56235 D9 -3.02553 -0.01225 0.00000 -0.03372 -0.03332 -3.05886 D10 -0.11018 0.00555 0.00000 0.03886 0.03912 -0.07106 D11 -1.20866 0.00104 0.00000 -0.00190 -0.00197 -1.21063 D12 0.88994 0.00093 0.00000 -0.00264 -0.00271 0.88724 D13 3.00444 0.00119 0.00000 0.00121 0.00115 3.00559 D14 2.51852 -0.00105 0.00000 0.03813 0.03820 2.55672 D15 -1.66606 -0.00116 0.00000 0.03739 0.03746 -1.62860 D16 0.44844 -0.00090 0.00000 0.04125 0.04131 0.48975 Item Value Threshold Converged? Maximum Force 0.003254 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.090323 0.001800 NO RMS Displacement 0.026485 0.001200 NO Predicted change in Energy=-3.269526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013955 0.025189 0.008299 2 7 0 0.027068 0.275084 1.447841 3 6 0 1.166017 -0.085584 2.131566 4 8 0 2.300858 0.086307 1.742700 5 1 0 -0.638589 0.769996 -0.488492 6 1 0 0.996365 0.091849 -0.389800 7 1 0 -0.424766 -0.970166 -0.196618 8 1 0 0.955263 -0.420036 3.164928 9 6 0 -1.253868 0.084866 2.119338 10 1 0 -1.944650 0.873903 1.815684 11 1 0 -1.709399 -0.883183 1.876050 12 1 0 -1.121026 0.151775 3.198925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461647 0.000000 3 C 2.431639 1.376505 0.000000 4 O 2.893137 2.300587 1.211870 0.000000 5 H 1.091653 2.106519 3.294439 3.753131 0.000000 6 H 1.087967 2.085673 2.533289 2.499857 1.772766 7 H 1.096124 2.111645 2.955253 3.508007 1.777379 8 H 3.331954 2.071987 1.106396 2.022311 4.159810 9 C 2.448966 1.458729 2.425911 3.574624 2.765637 10 H 2.777505 2.093218 3.270572 4.318561 2.650625 11 H 2.681075 2.130789 2.994907 4.127936 3.077449 12 H 3.379605 2.097528 2.534987 3.719431 3.769879 6 7 8 9 10 6 H 0.000000 7 H 1.784603 0.000000 8 H 3.591630 3.675203 0.000000 9 C 3.370367 2.676594 2.495685 0.000000 10 H 3.758368 3.124099 3.450251 1.091772 0.000000 11 H 3.661409 2.440041 2.996020 1.097186 1.773792 12 H 4.167239 3.643246 2.153857 1.089785 1.764421 11 12 11 H 0.000000 12 H 1.779697 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8973397 4.1560504 2.9748381 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.2869953671 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.11D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.004546 0.009655 -0.000870 Rot= 0.999997 0.000056 0.000093 0.002504 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.586684343 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003640977 0.008662387 -0.001499418 2 7 -0.005681591 -0.018608481 -0.000531263 3 6 0.002173817 0.021002077 0.007999568 4 8 -0.000198700 -0.011070487 -0.005671124 5 1 -0.000033722 0.000008143 -0.000003512 6 1 -0.000046977 -0.000008743 0.000063890 7 1 0.000004601 -0.000036265 -0.000054228 8 1 0.000014916 -0.000023141 -0.000113532 9 6 0.000191867 0.000132808 -0.000158225 10 1 -0.000044083 -0.000003362 -0.000011014 11 1 -0.000047242 -0.000059549 0.000017804 12 1 0.000026138 0.000004614 -0.000038944 ------------------------------------------------------------------- Cartesian Forces: Max 0.021002077 RMS 0.005612630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013577846 RMS 0.002646915 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.24D-04 DEPred=-3.27D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.7728D-01 4.1065D-01 Trust test= 9.91D-01 RLast= 1.37D-01 DXMaxT set to 5.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00213 0.01145 0.04776 0.06744 Eigenvalues --- 0.07460 0.07490 0.07739 0.14142 0.15169 Eigenvalues --- 0.15852 0.16022 0.16210 0.16859 0.17323 Eigenvalues --- 0.20642 0.21250 0.26981 0.32288 0.33300 Eigenvalues --- 0.34038 0.34301 0.34344 0.34833 0.35185 Eigenvalues --- 0.35621 0.38902 0.45185 0.893721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.70384960D-06 EMin= 1.99530236D-03 Quartic linear search produced a step of 0.01158. Iteration 1 RMS(Cart)= 0.00493458 RMS(Int)= 0.00001394 Iteration 2 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76211 -0.00010 0.00005 -0.00050 -0.00045 2.76166 R2 2.06293 0.00003 -0.00001 0.00004 0.00003 2.06296 R3 2.05596 -0.00007 0.00001 -0.00023 -0.00023 2.05573 R4 2.07137 0.00004 0.00000 0.00026 0.00027 2.07164 R5 2.60122 0.00015 0.00008 0.00042 0.00050 2.60172 R6 2.75660 -0.00021 0.00005 -0.00072 -0.00067 2.75592 R7 2.29010 0.00006 -0.00003 -0.00000 -0.00003 2.29008 R8 2.09079 -0.00010 0.00001 -0.00031 -0.00029 2.09049 R9 2.06315 0.00003 -0.00001 0.00004 0.00003 2.06318 R10 2.07338 0.00007 0.00000 0.00034 0.00034 2.07372 R11 2.05940 -0.00003 -0.00000 -0.00009 -0.00009 2.05930 A1 1.92582 -0.00001 -0.00001 -0.00037 -0.00038 1.92544 A2 1.90058 -0.00007 0.00002 -0.00018 -0.00016 1.90042 A3 1.92825 0.00008 0.00000 0.00087 0.00087 1.92912 A4 1.89973 0.00003 -0.00003 0.00034 0.00032 1.90004 A5 1.89655 -0.00002 0.00001 -0.00013 -0.00013 1.89643 A6 1.91269 -0.00001 0.00001 -0.00054 -0.00054 1.91215 A7 2.05740 -0.00066 -0.00017 0.00042 0.00025 2.05765 A8 1.98934 0.00316 0.00013 -0.00076 -0.00063 1.98871 A9 2.05302 -0.00068 -0.00023 0.00013 -0.00010 2.05292 A10 2.18741 0.00030 0.00004 -0.00094 -0.00091 2.18651 A11 1.96656 0.00064 0.00009 0.00042 0.00049 1.96705 A12 2.11877 0.00064 0.00001 0.00064 0.00064 2.11941 A13 1.91063 0.00004 -0.00004 -0.00003 -0.00007 1.91055 A14 1.95795 0.00005 0.00003 0.00082 0.00084 1.95880 A15 1.91875 -0.00006 0.00001 -0.00032 -0.00031 1.91844 A16 1.88945 -0.00003 0.00000 -0.00024 -0.00024 1.88921 A17 1.88418 0.00001 -0.00001 -0.00006 -0.00007 1.88411 A18 1.90122 -0.00001 0.00001 -0.00020 -0.00018 1.90104 D1 -2.61304 0.00127 -0.00048 -0.00714 -0.00762 -2.62066 D2 1.15598 -0.00127 0.00001 -0.00685 -0.00684 1.14913 D3 -0.52897 0.00126 -0.00051 -0.00705 -0.00756 -0.53652 D4 -3.04314 -0.00128 -0.00002 -0.00676 -0.00678 -3.04992 D5 1.57251 0.00125 -0.00048 -0.00730 -0.00778 1.56473 D6 -0.94167 -0.00129 0.00001 -0.00701 -0.00700 -0.94867 D7 0.73304 -0.01358 0.00000 0.00000 -0.00000 0.73304 D8 -2.56235 -0.00199 0.00084 0.00089 0.00173 -2.56062 D9 -3.05886 -0.00958 -0.00039 -0.00061 -0.00099 -3.05984 D10 -0.07106 0.00201 0.00045 0.00028 0.00074 -0.07032 D11 -1.21063 0.00127 -0.00002 0.00765 0.00763 -1.20300 D12 0.88724 0.00129 -0.00003 0.00785 0.00782 0.89506 D13 3.00559 0.00127 0.00001 0.00793 0.00794 3.01353 D14 2.55672 -0.00126 0.00044 0.00782 0.00827 2.56498 D15 -1.62860 -0.00124 0.00043 0.00803 0.00846 -1.62014 D16 0.48975 -0.00126 0.00048 0.00810 0.00858 0.49833 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.015266 0.001800 NO RMS Displacement 0.004935 0.001200 NO Predicted change in Energy=-6.171064D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014056 0.026385 0.008786 2 7 0 0.027624 0.275195 1.448254 3 6 0 1.166001 -0.088176 2.132037 4 8 0 2.300826 0.082164 1.742484 5 1 0 -0.643559 0.768376 -0.486109 6 1 0 0.995274 0.098907 -0.390467 7 1 0 -0.419481 -0.971071 -0.197390 8 1 0 0.954846 -0.424500 3.164543 9 6 0 -1.253461 0.085931 2.118965 10 1 0 -1.945643 0.871579 1.809703 11 1 0 -1.707077 -0.884643 1.881404 12 1 0 -1.121981 0.159854 3.198211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461408 0.000000 3 C 2.431842 1.376772 0.000000 4 O 2.892663 2.300279 1.211856 0.000000 5 H 1.091671 2.106057 3.295889 3.755918 0.000000 6 H 1.087846 2.085263 2.535188 2.500845 1.772882 7 H 1.096265 2.112161 2.952878 3.503211 1.777427 8 H 3.331797 2.072429 1.106240 2.022529 4.159942 9 C 2.447963 1.458372 2.425753 3.574172 2.761181 10 H 2.772848 2.092869 3.272210 4.319745 2.641369 11 H 2.683839 2.131204 2.991949 4.125204 3.077118 12 H 3.379015 2.096960 2.536357 3.720321 3.764758 6 7 8 9 10 6 H 0.000000 7 H 1.784283 0.000000 8 H 3.593562 3.672888 0.000000 9 C 3.369603 2.679230 2.496075 0.000000 10 H 3.753234 3.122971 3.453730 1.091788 0.000000 11 H 3.664898 2.446785 2.990655 1.097368 1.773800 12 H 4.167145 3.647273 2.157733 1.089736 1.764348 11 12 11 H 0.000000 12 H 1.779689 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9009374 4.1564939 2.9755906 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.2987858590 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.11D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000043 0.000629 0.000143 Rot= 1.000000 -0.000235 -0.000009 0.000558 Ang= -0.07 deg. 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) = -248.586684933 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003700074 0.008567503 -0.001614594 2 7 -0.005652838 -0.018530723 -0.000433316 3 6 0.002120730 0.020940773 0.007551832 4 8 -0.000177594 -0.011047426 -0.005520341 5 1 0.000010135 0.000008161 0.000011079 6 1 0.000014515 -0.000004624 -0.000010733 7 1 -0.000007282 0.000015858 0.000012315 8 1 0.000005386 0.000028677 -0.000026939 9 6 0.000008095 0.000027783 0.000027608 10 1 -0.000007002 -0.000002134 0.000003494 11 1 -0.000000647 0.000005288 -0.000008892 12 1 -0.000013571 -0.000009136 0.000008487 ------------------------------------------------------------------- Cartesian Forces: Max 0.020940773 RMS 0.005572326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013526988 RMS 0.002635846 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 8 out of 61 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 DE= -5.90D-07 DEPred=-6.17D-07 R= 9.56D-01 Trust test= 9.56D-01 RLast= 2.69D-02 DXMaxT set to 5.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00205 0.00211 0.01114 0.04736 0.06763 Eigenvalues --- 0.07458 0.07500 0.07751 0.14196 0.15151 Eigenvalues --- 0.15846 0.16050 0.16195 0.17052 0.17280 Eigenvalues --- 0.20974 0.21239 0.26761 0.32525 0.33189 Eigenvalues --- 0.34050 0.34299 0.34344 0.34845 0.35229 Eigenvalues --- 0.35836 0.38920 0.45352 0.891281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.59655448D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.47402 0.52598 Iteration 1 RMS(Cart)= 0.00265943 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76166 0.00001 0.00024 -0.00030 -0.00007 2.76159 R2 2.06296 -0.00000 -0.00002 0.00007 0.00005 2.06301 R3 2.05573 0.00002 0.00012 -0.00007 0.00005 2.05578 R4 2.07164 -0.00001 -0.00014 0.00007 -0.00007 2.07157 R5 2.60172 -0.00001 -0.00027 0.00014 -0.00012 2.60160 R6 2.75592 0.00002 0.00035 -0.00043 -0.00008 2.75585 R7 2.29008 0.00006 0.00001 0.00007 0.00008 2.29016 R8 2.09049 -0.00003 0.00015 -0.00024 -0.00009 2.09040 R9 2.06318 0.00000 -0.00002 0.00007 0.00005 2.06323 R10 2.07372 -0.00000 -0.00018 0.00015 -0.00003 2.07369 R11 2.05930 0.00001 0.00005 -0.00002 0.00003 2.05933 A1 1.92544 -0.00002 0.00020 0.00002 0.00022 1.92566 A2 1.90042 0.00001 0.00008 -0.00011 -0.00003 1.90039 A3 1.92912 -0.00001 -0.00046 0.00022 -0.00024 1.92888 A4 1.90004 0.00000 -0.00017 0.00002 -0.00015 1.89989 A5 1.89643 0.00001 0.00007 -0.00010 -0.00003 1.89640 A6 1.91215 0.00001 0.00028 -0.00005 0.00023 1.91238 A7 2.05765 -0.00073 -0.00013 0.00059 0.00045 2.05810 A8 1.98871 0.00328 0.00033 0.00005 0.00038 1.98909 A9 2.05292 -0.00073 0.00005 0.00042 0.00047 2.05339 A10 2.18651 0.00050 0.00048 -0.00046 0.00001 2.18652 A11 1.96705 0.00051 -0.00026 0.00022 -0.00004 1.96701 A12 2.11941 0.00053 -0.00034 0.00030 -0.00003 2.11938 A13 1.91055 0.00001 0.00004 0.00019 0.00023 1.91078 A14 1.95880 -0.00001 -0.00044 0.00022 -0.00022 1.95858 A15 1.91844 0.00003 0.00016 -0.00003 0.00013 1.91857 A16 1.88921 -0.00001 0.00013 -0.00020 -0.00008 1.88913 A17 1.88411 -0.00001 0.00004 -0.00004 -0.00000 1.88411 A18 1.90104 -0.00001 0.00010 -0.00015 -0.00005 1.90098 D1 -2.62066 0.00126 0.00401 0.00168 0.00569 -2.61497 D2 1.14913 -0.00125 0.00360 -0.00005 0.00355 1.15268 D3 -0.53652 0.00126 0.00397 0.00165 0.00562 -0.53090 D4 -3.04992 -0.00125 0.00357 -0.00009 0.00348 -3.04644 D5 1.56473 0.00127 0.00409 0.00165 0.00574 1.57047 D6 -0.94867 -0.00124 0.00368 -0.00009 0.00360 -0.94507 D7 0.73304 -0.01353 0.00000 0.00000 0.00000 0.73304 D8 -2.56062 -0.00207 -0.00091 0.00044 -0.00047 -2.56109 D9 -3.05984 -0.00949 0.00052 0.00166 0.00219 -3.05766 D10 -0.07032 0.00196 -0.00039 0.00211 0.00172 -0.06860 D11 -1.20300 0.00125 -0.00401 0.00164 -0.00238 -1.20538 D12 0.89506 0.00124 -0.00411 0.00165 -0.00246 0.89260 D13 3.01353 0.00124 -0.00418 0.00159 -0.00259 3.01094 D14 2.56498 -0.00125 -0.00435 -0.00016 -0.00450 2.56048 D15 -1.62014 -0.00126 -0.00445 -0.00014 -0.00459 -1.62473 D16 0.49833 -0.00126 -0.00451 -0.00020 -0.00472 0.49362 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008241 0.001800 NO RMS Displacement 0.002660 0.001200 NO Predicted change in Energy=-2.542909D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014131 0.025663 0.008607 2 7 0 0.027357 0.274261 1.448081 3 6 0 1.166254 -0.086849 2.132069 4 8 0 2.300869 0.085751 1.742761 5 1 0 -0.640479 0.769905 -0.486969 6 1 0 0.995794 0.094547 -0.389858 7 1 0 -0.423142 -0.970268 -0.197657 8 1 0 0.955557 -0.423140 3.164628 9 6 0 -1.253607 0.085304 2.119020 10 1 0 -1.945075 0.872469 1.811932 11 1 0 -1.708504 -0.884145 1.879411 12 1 0 -1.121580 0.156504 3.198396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461372 0.000000 3 C 2.432090 1.376708 0.000000 4 O 2.893117 2.300266 1.211900 0.000000 5 H 1.091697 2.106202 3.295098 3.753836 0.000000 6 H 1.087874 2.085231 2.534182 2.500272 1.772831 7 H 1.096227 2.111932 2.955374 3.507226 1.777397 8 H 3.331995 2.072307 1.106193 2.022508 4.159910 9 C 2.448204 1.458333 2.426012 3.574335 2.763292 10 H 2.774456 2.093019 3.271566 4.318767 2.645266 11 H 2.683012 2.131001 2.993952 4.127280 3.078362 12 H 3.379100 2.097028 2.535835 3.719816 3.766913 6 7 8 9 10 6 H 0.000000 7 H 1.784419 0.000000 8 H 3.592213 3.674932 0.000000 9 C 3.369623 2.677854 2.496441 0.000000 10 H 3.755230 3.122565 3.452833 1.091815 0.000000 11 H 3.663420 2.444133 2.993581 1.097349 1.773757 12 H 4.166855 3.645629 2.156763 1.089749 1.764379 11 12 11 H 0.000000 12 H 1.779650 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8998571 4.1560198 2.9751336 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.2937927017 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.11D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000138 -0.000526 0.000033 Rot= 1.000000 0.000153 0.000017 -0.000448 Ang= 0.05 deg. 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) = -248.586685181 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003687158 0.008604034 -0.001600457 2 7 -0.005620226 -0.018519964 -0.000421809 3 6 0.002110925 0.021007290 0.007546985 4 8 -0.000190853 -0.011093952 -0.005527564 5 1 0.000000515 -0.000001456 0.000004505 6 1 0.000002594 -0.000001780 0.000000843 7 1 0.000002158 0.000000236 0.000003058 8 1 0.000000100 0.000007641 -0.000008383 9 6 0.000009623 0.000000180 0.000004685 10 1 0.000000818 -0.000001152 -0.000001697 11 1 -0.000002459 -0.000001068 0.000000038 12 1 -0.000000354 -0.000000008 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.021007290 RMS 0.005581033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013562507 RMS 0.002643011 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 8 out of 61 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= -2.47D-07 DEPred=-2.54D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 1.50D-02 DXMaxT set to 5.22D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00205 0.00216 0.01167 0.04739 0.06771 Eigenvalues --- 0.07460 0.07501 0.07745 0.14204 0.15148 Eigenvalues --- 0.15831 0.16003 0.16160 0.17058 0.17271 Eigenvalues --- 0.21040 0.21278 0.26466 0.32479 0.33077 Eigenvalues --- 0.34057 0.34293 0.34346 0.34847 0.35225 Eigenvalues --- 0.35862 0.38891 0.45423 0.887721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.17100491D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89947 0.05923 0.04129 Iteration 1 RMS(Cart)= 0.00010218 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76159 -0.00000 0.00003 -0.00001 0.00001 2.76160 R2 2.06301 -0.00000 -0.00001 -0.00000 -0.00001 2.06300 R3 2.05578 0.00000 0.00000 -0.00000 0.00000 2.05579 R4 2.07157 -0.00000 -0.00000 -0.00000 -0.00001 2.07156 R5 2.60160 -0.00001 -0.00001 -0.00001 -0.00002 2.60158 R6 2.75585 -0.00000 0.00004 -0.00003 0.00000 2.75585 R7 2.29016 0.00002 -0.00001 0.00003 0.00002 2.29018 R8 2.09040 -0.00001 0.00002 -0.00005 -0.00003 2.09037 R9 2.06323 -0.00000 -0.00001 0.00000 -0.00001 2.06323 R10 2.07369 0.00000 -0.00001 0.00002 0.00001 2.07370 R11 2.05933 -0.00000 0.00000 -0.00000 -0.00000 2.05933 A1 1.92566 -0.00001 -0.00001 -0.00004 -0.00005 1.92561 A2 1.90039 -0.00000 0.00001 -0.00001 -0.00000 1.90039 A3 1.92888 -0.00000 -0.00001 0.00001 -0.00001 1.92887 A4 1.89989 0.00000 0.00000 0.00003 0.00003 1.89993 A5 1.89640 0.00000 0.00001 0.00002 0.00003 1.89642 A6 1.91238 0.00000 -0.00000 0.00000 0.00000 1.91238 A7 2.05810 -0.00073 -0.00006 0.00001 -0.00004 2.05806 A8 1.98909 0.00327 -0.00001 0.00002 0.00000 1.98909 A9 2.05339 -0.00074 -0.00004 -0.00002 -0.00007 2.05333 A10 2.18652 0.00051 0.00004 -0.00006 -0.00002 2.18649 A11 1.96701 0.00052 -0.00002 0.00002 0.00000 1.96702 A12 2.11938 0.00053 -0.00002 0.00003 0.00001 2.11939 A13 1.91078 -0.00000 -0.00002 0.00001 -0.00001 1.91077 A14 1.95858 0.00000 -0.00001 0.00002 0.00001 1.95858 A15 1.91857 0.00000 -0.00000 0.00000 0.00000 1.91858 A16 1.88913 -0.00000 0.00002 -0.00002 -0.00001 1.88912 A17 1.88411 0.00000 0.00000 0.00001 0.00001 1.88412 A18 1.90098 -0.00000 0.00001 -0.00002 -0.00000 1.90098 D1 -2.61497 0.00125 -0.00026 -0.00001 -0.00027 -2.61524 D2 1.15268 -0.00125 -0.00007 -0.00001 -0.00009 1.15259 D3 -0.53090 0.00125 -0.00025 -0.00001 -0.00026 -0.53116 D4 -3.04644 -0.00125 -0.00007 -0.00001 -0.00008 -3.04652 D5 1.57047 0.00125 -0.00026 -0.00001 -0.00027 1.57020 D6 -0.94507 -0.00125 -0.00007 -0.00001 -0.00009 -0.94516 D7 0.73304 -0.01356 -0.00000 0.00000 -0.00000 0.73304 D8 -2.56109 -0.00205 -0.00002 -0.00003 -0.00006 -2.56115 D9 -3.05766 -0.00954 -0.00018 0.00001 -0.00016 -3.05782 D10 -0.06860 0.00197 -0.00020 -0.00001 -0.00022 -0.06882 D11 -1.20538 0.00124 -0.00008 0.00001 -0.00007 -1.20545 D12 0.89260 0.00124 -0.00008 -0.00001 -0.00008 0.89252 D13 3.01094 0.00124 -0.00007 -0.00001 -0.00008 3.01086 D14 2.56048 -0.00124 0.00011 -0.00001 0.00010 2.56058 D15 -1.62473 -0.00125 0.00011 -0.00002 0.00009 -1.62464 D16 0.49362 -0.00124 0.00012 -0.00003 0.00009 0.49371 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-3.936556D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4614 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3767 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4583 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2119 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1062 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0918 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0973 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.3323 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.8846 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.5167 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.8559 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.6555 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5714 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9207 -DE/DX = -0.0007 ! ! A8 A(1,2,9) 113.9663 -DE/DX = 0.0033 ! ! A9 A(3,2,9) 117.6509 -DE/DX = -0.0007 ! ! A10 A(2,3,4) 125.2782 -DE/DX = 0.0005 ! ! A11 A(2,3,8) 112.7015 -DE/DX = 0.0005 ! ! A12 A(4,3,8) 121.4312 -DE/DX = 0.0005 ! ! A13 A(2,9,10) 109.4798 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.2181 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.9262 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2393 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.9514 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.9182 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -149.8268 -DE/DX = 0.0012 ! ! D2 D(5,1,2,9) 66.0436 -DE/DX = -0.0013 ! ! D3 D(6,1,2,3) -30.4185 -DE/DX = 0.0013 ! ! D4 D(6,1,2,9) -174.5481 -DE/DX = -0.0013 ! ! D5 D(7,1,2,3) 89.9811 -DE/DX = 0.0012 ! ! D6 D(7,1,2,9) -54.1485 -DE/DX = -0.0013 ! ! D7 D(1,2,3,4) 41.9999 -DE/DX = -0.0136 ! ! D8 D(1,2,3,8) -146.7398 -DE/DX = -0.002 ! ! D9 D(9,2,3,4) -175.1908 -DE/DX = -0.0095 ! ! D10 D(9,2,3,8) -3.9306 -DE/DX = 0.002 ! ! D11 D(1,2,9,10) -69.0631 -DE/DX = 0.0012 ! ! D12 D(1,2,9,11) 51.1421 -DE/DX = 0.0012 ! ! D13 D(1,2,9,12) 172.5144 -DE/DX = 0.0012 ! ! D14 D(3,2,9,10) 146.7047 -DE/DX = -0.0012 ! ! D15 D(3,2,9,11) -93.0902 -DE/DX = -0.0012 ! ! D16 D(3,2,9,12) 28.2821 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01419646 RMS(Int)= 0.01005715 Iteration 2 RMS(Cart)= 0.00026892 RMS(Int)= 0.01005421 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.01005421 Iteration 1 RMS(Cart)= 0.00591826 RMS(Int)= 0.00417144 Iteration 2 RMS(Cart)= 0.00246267 RMS(Int)= 0.00464982 Iteration 3 RMS(Cart)= 0.00102323 RMS(Int)= 0.00508488 Iteration 4 RMS(Cart)= 0.00042490 RMS(Int)= 0.00529547 Iteration 5 RMS(Cart)= 0.00017641 RMS(Int)= 0.00538732 Iteration 6 RMS(Cart)= 0.00007323 RMS(Int)= 0.00542616 Iteration 7 RMS(Cart)= 0.00003040 RMS(Int)= 0.00544240 Iteration 8 RMS(Cart)= 0.00001262 RMS(Int)= 0.00544916 Iteration 9 RMS(Cart)= 0.00000524 RMS(Int)= 0.00545197 Iteration 10 RMS(Cart)= 0.00000217 RMS(Int)= 0.00545314 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00545362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024079 0.020991 0.013063 2 7 0 0.040505 0.276909 1.450423 3 6 0 1.175791 -0.104194 2.129545 4 8 0 2.310229 0.133779 1.775227 5 1 0 -0.646996 0.771014 -0.478094 6 1 0 0.981153 0.073870 -0.399512 7 1 0 -0.449387 -0.970381 -0.181952 8 1 0 0.957432 -0.441801 3.160066 9 6 0 -1.246578 0.087765 2.109507 10 1 0 -1.932036 0.880815 1.804092 11 1 0 -1.703930 -0.877402 1.857561 12 1 0 -1.122791 0.148633 3.190496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461393 0.000000 3 C 2.436156 1.376707 0.000000 4 O 2.926934 2.297310 1.212073 0.000000 5 H 1.091694 2.106175 3.299746 3.772096 0.000000 6 H 1.087891 2.085259 2.542778 2.549417 1.772866 7 H 1.096237 2.111960 2.955419 3.558820 1.777416 8 H 3.328839 2.068860 1.106180 2.019686 4.157081 9 C 2.427764 1.458338 2.430046 3.572777 2.742628 10 H 2.754520 2.093012 3.276393 4.307634 2.621403 11 H 2.651637 2.131020 2.994097 4.140379 3.047896 12 H 3.364452 2.097037 2.544213 3.713332 3.751305 6 7 8 9 10 6 H 0.000000 7 H 1.784443 0.000000 8 H 3.596815 3.664372 0.000000 9 C 3.355318 2.646879 2.498354 0.000000 10 H 3.740815 3.093467 3.454997 1.091815 0.000000 11 H 3.634414 2.396275 2.994848 1.097358 1.773758 12 H 4.161770 3.616499 2.162606 1.089754 1.764393 11 12 11 H 0.000000 12 H 1.779659 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9588419 4.1241449 2.9724532 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.2538156551 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.00D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.019149 0.004255 0.007366 Rot= 0.999990 0.000451 0.001776 -0.003980 Ang= 0.50 deg. 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) = -248.583779004 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006155486 0.008945788 -0.002531479 2 7 -0.010362202 -0.020372622 -0.004517785 3 6 0.002473199 0.030434781 0.013424066 4 8 0.000645525 -0.015159508 -0.007893625 5 1 0.000112530 -0.000016065 -0.000030883 6 1 0.000092403 0.000139824 -0.000501069 7 1 0.000006105 0.000008302 -0.000061239 8 1 0.000243665 -0.003313322 -0.000575011 9 6 0.000719587 -0.000775984 0.002513376 10 1 0.000305607 0.000072250 -0.000122492 11 1 -0.000141865 -0.000016422 0.000081866 12 1 -0.000250041 0.000052979 0.000214275 ------------------------------------------------------------------- Cartesian Forces: Max 0.030434781 RMS 0.007622415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018923889 RMS 0.003841104 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.00216 0.01180 0.04782 0.06771 Eigenvalues --- 0.07460 0.07501 0.07746 0.14201 0.15141 Eigenvalues --- 0.15830 0.16004 0.16160 0.17053 0.17256 Eigenvalues --- 0.20830 0.21036 0.26491 0.32479 0.33079 Eigenvalues --- 0.34057 0.34293 0.34346 0.34847 0.35226 Eigenvalues --- 0.35864 0.38890 0.45420 0.887711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.99429055D-04 EMin= 2.05904790D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02821847 RMS(Int)= 0.00073527 Iteration 2 RMS(Cart)= 0.00072251 RMS(Int)= 0.00024480 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00024480 Iteration 1 RMS(Cart)= 0.00004117 RMS(Int)= 0.00002819 Iteration 2 RMS(Cart)= 0.00001696 RMS(Int)= 0.00003142 Iteration 3 RMS(Cart)= 0.00000699 RMS(Int)= 0.00003432 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00003572 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00003632 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76163 0.00120 0.00000 0.00363 0.00363 2.76526 R2 2.06300 -0.00006 0.00000 -0.00023 -0.00023 2.06278 R3 2.05582 0.00028 0.00000 0.00027 0.00027 2.05609 R4 2.07159 0.00000 0.00000 0.00037 0.00037 2.07196 R5 2.60160 0.00191 0.00000 0.00836 0.00836 2.60996 R6 2.75586 0.00074 0.00000 0.00370 0.00370 2.75956 R7 2.29049 -0.00006 0.00000 -0.00244 -0.00244 2.28804 R8 2.09038 0.00043 0.00000 0.00123 0.00123 2.09160 R9 2.06323 -0.00011 0.00000 -0.00038 -0.00038 2.06285 R10 2.07371 0.00005 0.00000 0.00044 0.00044 2.07414 R11 2.05934 0.00019 0.00000 -0.00015 -0.00015 2.05919 A1 1.92560 -0.00008 0.00000 -0.00060 -0.00060 1.92500 A2 1.90039 0.00056 0.00000 0.00188 0.00188 1.90227 A3 1.92888 0.00003 0.00000 0.00126 0.00126 1.93014 A4 1.89993 -0.00033 0.00000 -0.00254 -0.00254 1.89739 A5 1.89642 -0.00004 0.00000 -0.00006 -0.00006 1.89636 A6 1.91238 -0.00016 0.00000 -0.00000 -0.00000 1.91238 A7 2.06366 -0.00202 0.00000 -0.01444 -0.01456 2.04910 A8 1.96361 0.00733 0.00000 0.01353 0.01310 1.97671 A9 2.05891 -0.00328 0.00000 -0.02023 -0.02031 2.03859 A10 2.18129 0.00251 0.00000 0.00474 0.00387 2.18515 A11 1.96195 0.00159 0.00000 0.00927 0.00838 1.97034 A12 2.11415 0.00007 0.00000 0.00231 0.00142 2.11557 A13 1.91077 -0.00061 0.00000 -0.00327 -0.00327 1.90749 A14 1.95859 0.00027 0.00000 0.00262 0.00262 1.96121 A15 1.91857 0.00043 0.00000 0.00079 0.00078 1.91936 A16 1.88912 0.00010 0.00000 0.00013 0.00013 1.88925 A17 1.88412 -0.00002 0.00000 -0.00136 -0.00136 1.88277 A18 1.90098 -0.00018 0.00000 0.00095 0.00094 1.90192 D1 -2.62493 0.00088 0.00000 -0.04048 -0.04057 -2.66550 D2 1.16227 -0.00094 0.00000 -0.00327 -0.00317 1.15910 D3 -0.54085 0.00078 0.00000 -0.04279 -0.04289 -0.58375 D4 -3.03684 -0.00105 0.00000 -0.00558 -0.00549 -3.04232 D5 1.56052 0.00096 0.00000 -0.04082 -0.04092 1.51959 D6 -0.93547 -0.00086 0.00000 -0.00361 -0.00352 -0.93898 D7 0.83776 -0.01892 0.00000 0.00000 0.00000 0.83776 D8 -2.54494 0.00024 0.00000 0.07532 0.07520 -2.46974 D9 -2.98456 -0.01310 0.00000 -0.02676 -0.02640 -3.01095 D10 -0.08406 0.00606 0.00000 0.04855 0.04880 -0.03526 D11 -1.21508 0.00116 0.00000 0.00241 0.00234 -1.21274 D12 0.88288 0.00105 0.00000 0.00205 0.00198 0.88486 D13 3.00123 0.00130 0.00000 0.00557 0.00550 3.00673 D14 2.57022 -0.00115 0.00000 0.03723 0.03730 2.60751 D15 -1.61501 -0.00126 0.00000 0.03687 0.03693 -1.57808 D16 0.50334 -0.00101 0.00000 0.04039 0.04046 0.54380 Item Value Threshold Converged? Maximum Force 0.003314 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.098421 0.001800 NO RMS Displacement 0.028276 0.001200 NO Predicted change in Energy=-3.492399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017954 0.025465 0.009457 2 7 0 0.033224 0.301243 1.445635 3 6 0 1.165915 -0.095415 2.129150 4 8 0 2.304407 0.117317 1.776205 5 1 0 -0.657032 0.753675 -0.493359 6 1 0 0.986721 0.100196 -0.401471 7 1 0 -0.417017 -0.978721 -0.176352 8 1 0 0.942938 -0.493883 3.137403 9 6 0 -1.246904 0.097049 2.117971 10 1 0 -1.948120 0.871431 1.801343 11 1 0 -1.688264 -0.881171 1.887775 12 1 0 -1.118600 0.182812 3.196664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463311 0.000000 3 C 2.430897 1.381130 0.000000 4 O 2.919452 2.302472 1.210781 0.000000 5 H 1.091574 2.107331 3.304791 3.784970 0.000000 6 H 1.088035 2.088391 2.544488 2.545361 1.771271 7 H 1.096433 2.114679 2.932788 3.524192 1.777441 8 H 3.313168 2.078915 1.106829 2.019908 4.159176 9 C 2.441572 1.460294 2.420509 3.567777 2.756475 10 H 2.766234 2.092215 3.277112 4.318947 2.635609 11 H 2.672078 2.134739 2.970187 4.117141 3.066914 12 H 3.375569 2.099245 2.536928 3.706612 3.762340 6 7 8 9 10 6 H 0.000000 7 H 1.784719 0.000000 8 H 3.588660 3.614626 0.000000 9 C 3.366999 2.666442 2.486735 0.000000 10 H 3.749731 3.111048 3.465162 1.091615 0.000000 11 H 3.655034 2.426150 2.938500 1.097589 1.773869 12 H 4.169626 3.635742 2.170568 1.089677 1.763298 11 12 11 H 0.000000 12 H 1.780384 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8816347 4.1416446 2.9766091 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1749207226 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.08D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.004211 0.009124 -0.000263 Rot= 0.999997 0.000126 0.000233 0.002261 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.584127154 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004374607 0.009243905 -0.001984286 2 7 -0.006526499 -0.019809451 -0.000705810 3 6 0.002010498 0.022259924 0.009861068 4 8 0.000087147 -0.011740908 -0.007095371 5 1 -0.000014244 0.000009308 0.000102651 6 1 0.000033912 -0.000011752 0.000016391 7 1 0.000021423 -0.000000860 -0.000003582 8 1 -0.000010737 -0.000028934 -0.000137455 9 6 0.000039043 0.000146217 -0.000031507 10 1 0.000002294 -0.000031582 -0.000027674 11 1 -0.000020337 -0.000037152 0.000014740 12 1 0.000002893 0.000001285 -0.000009165 ------------------------------------------------------------------- Cartesian Forces: Max 0.022259924 RMS 0.006076092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015077729 RMS 0.002931577 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.48D-04 DEPred=-3.49D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 8.7728D-01 4.1784D-01 Trust test= 9.97D-01 RLast= 1.39D-01 DXMaxT set to 5.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00216 0.01208 0.04656 0.06763 Eigenvalues --- 0.07446 0.07495 0.07757 0.14197 0.15140 Eigenvalues --- 0.15798 0.16011 0.16164 0.17031 0.17252 Eigenvalues --- 0.20505 0.20823 0.26596 0.32478 0.33084 Eigenvalues --- 0.34056 0.34292 0.34345 0.34847 0.35225 Eigenvalues --- 0.35875 0.38887 0.45444 0.887601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13776764D-06 EMin= 2.06481151D-03 Quartic linear search produced a step of 0.01973. Iteration 1 RMS(Cart)= 0.00594458 RMS(Int)= 0.00002240 Iteration 2 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76526 -0.00006 0.00007 -0.00038 -0.00031 2.76495 R2 2.06278 -0.00003 -0.00000 -0.00012 -0.00012 2.06265 R3 2.05609 0.00002 0.00001 0.00005 0.00006 2.05614 R4 2.07196 -0.00001 0.00001 0.00005 0.00006 2.07202 R5 2.60996 0.00000 0.00016 0.00002 0.00018 2.61014 R6 2.75956 -0.00006 0.00007 -0.00029 -0.00021 2.75934 R7 2.28804 0.00009 -0.00005 0.00016 0.00011 2.28816 R8 2.09160 -0.00011 0.00002 -0.00046 -0.00044 2.09116 R9 2.06285 -0.00002 -0.00001 -0.00010 -0.00010 2.06275 R10 2.07414 0.00004 0.00001 0.00026 0.00027 2.07441 R11 2.05919 -0.00001 -0.00000 -0.00002 -0.00002 2.05917 A1 1.92500 -0.00014 -0.00001 -0.00132 -0.00133 1.92367 A2 1.90227 -0.00001 0.00004 0.00025 0.00028 1.90255 A3 1.93014 0.00004 0.00002 0.00046 0.00049 1.93063 A4 1.89739 0.00007 -0.00005 0.00055 0.00050 1.89789 A5 1.89636 0.00005 -0.00000 0.00022 0.00022 1.89658 A6 1.91238 -0.00000 -0.00000 -0.00017 -0.00017 1.91221 A7 2.04910 -0.00085 -0.00029 0.00020 -0.00009 2.04901 A8 1.97671 0.00384 0.00026 -0.00029 -0.00004 1.97667 A9 2.03859 -0.00076 -0.00040 0.00045 0.00005 2.03864 A10 2.18515 0.00042 0.00008 -0.00087 -0.00081 2.18434 A11 1.97034 0.00070 0.00017 0.00025 0.00040 1.97074 A12 2.11557 0.00076 0.00003 0.00071 0.00072 2.11629 A13 1.90749 -0.00001 -0.00006 -0.00049 -0.00055 1.90694 A14 1.96121 0.00002 0.00005 0.00066 0.00071 1.96191 A15 1.91936 -0.00001 0.00002 0.00020 0.00022 1.91958 A16 1.88925 -0.00001 0.00000 -0.00033 -0.00032 1.88893 A17 1.88277 0.00002 -0.00003 0.00002 -0.00001 1.88275 A18 1.90192 -0.00001 0.00002 -0.00009 -0.00007 1.90185 D1 -2.66550 0.00136 -0.00080 -0.00636 -0.00716 -2.67266 D2 1.15910 -0.00138 -0.00006 -0.00700 -0.00706 1.15204 D3 -0.58375 0.00136 -0.00085 -0.00632 -0.00717 -0.59091 D4 -3.04232 -0.00138 -0.00011 -0.00697 -0.00707 -3.04940 D5 1.51959 0.00137 -0.00081 -0.00608 -0.00689 1.51271 D6 -0.93898 -0.00137 -0.00007 -0.00673 -0.00680 -0.94578 D7 0.83776 -0.01508 0.00000 0.00000 -0.00000 0.83776 D8 -2.46974 -0.00229 0.00148 0.00073 0.00221 -2.46753 D9 -3.01095 -0.01046 -0.00052 0.00038 -0.00014 -3.01109 D10 -0.03526 0.00233 0.00096 0.00111 0.00207 -0.03319 D11 -1.21274 0.00136 0.00005 0.01065 0.01070 -1.20204 D12 0.88486 0.00135 0.00004 0.01034 0.01037 0.89523 D13 3.00673 0.00135 0.00011 0.01081 0.01092 3.01765 D14 2.60751 -0.00131 0.00074 0.01011 0.01085 2.61836 D15 -1.57808 -0.00132 0.00073 0.00979 0.01052 -1.56755 D16 0.54380 -0.00132 0.00080 0.01027 0.01107 0.55487 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.019966 0.001800 NO RMS Displacement 0.005944 0.001200 NO Predicted change in Energy=-7.076807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017713 0.026833 0.009818 2 7 0 0.033766 0.300962 1.446136 3 6 0 1.165848 -0.098385 2.129287 4 8 0 2.304430 0.113297 1.775794 5 1 0 -0.661531 0.752869 -0.489944 6 1 0 0.985953 0.107430 -0.402546 7 1 0 -0.411833 -0.979082 -0.177368 8 1 0 0.942446 -0.499648 3.136081 9 6 0 -1.246669 0.098062 2.118033 10 1 0 -1.949497 0.867626 1.793520 11 1 0 -1.685194 -0.883342 1.895420 12 1 0 -1.120692 0.193378 3.196188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463149 0.000000 3 C 2.430770 1.381226 0.000000 4 O 2.918646 2.302132 1.210841 0.000000 5 H 1.091509 2.106196 3.305195 3.786759 0.000000 6 H 1.088065 2.088477 2.546546 2.546288 1.771563 7 H 1.096465 2.114907 2.930079 3.519406 1.777556 8 H 3.312493 2.079085 1.106596 2.020169 4.158076 9 C 2.441307 1.460181 2.420529 3.567586 2.751855 10 H 2.760492 2.091677 3.278916 4.320326 2.624163 11 H 2.676641 2.135240 2.966360 4.113963 3.068392 12 H 3.375982 2.099293 2.540013 3.708826 3.756518 6 7 8 9 10 6 H 0.000000 7 H 1.784662 0.000000 8 H 3.590587 3.611492 0.000000 9 C 3.367196 2.669468 2.487148 0.000000 10 H 3.743991 3.107915 3.469185 1.091560 0.000000 11 H 3.660232 2.434556 2.931033 1.097731 1.773732 12 H 4.170878 3.641156 2.177254 1.089666 1.763237 11 12 11 H 0.000000 12 H 1.780445 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8836627 4.1421037 2.9772329 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1822283583 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.08D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000052 0.000689 0.000109 Rot= 1.000000 -0.000271 -0.000030 0.000546 Ang= -0.07 deg. 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) = -248.584127838 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004365985 0.009225685 -0.001988246 2 7 -0.006455671 -0.019674743 -0.000575051 3 6 0.002052714 0.022177758 0.009461330 4 8 0.000031008 -0.011728859 -0.006924560 5 1 0.000012036 -0.000001283 -0.000000241 6 1 -0.000001083 -0.000018173 0.000023585 7 1 -0.000002528 0.000002731 -0.000001273 8 1 -0.000001486 0.000013572 0.000015172 9 6 -0.000033481 0.000016657 0.000009586 10 1 0.000002750 -0.000000801 -0.000001231 11 1 0.000008525 0.000003001 -0.000007079 12 1 0.000021230 -0.000015544 -0.000011992 ------------------------------------------------------------------- Cartesian Forces: Max 0.022177758 RMS 0.006028483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014987358 RMS 0.002913379 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 9 out of 61 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 DE= -6.84D-07 DEPred=-7.08D-07 R= 9.66D-01 Trust test= 9.66D-01 RLast= 3.17D-02 DXMaxT set to 5.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00199 0.00226 0.01226 0.04536 0.06772 Eigenvalues --- 0.07443 0.07519 0.07751 0.14234 0.15148 Eigenvalues --- 0.15786 0.16030 0.16178 0.17083 0.17230 Eigenvalues --- 0.20495 0.20861 0.26616 0.32463 0.33162 Eigenvalues --- 0.34048 0.34285 0.34345 0.34846 0.35301 Eigenvalues --- 0.35912 0.38924 0.45373 0.888341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.95264986D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53683 0.46317 Iteration 1 RMS(Cart)= 0.00288414 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76495 0.00005 0.00014 -0.00010 0.00004 2.76499 R2 2.06265 -0.00001 0.00006 -0.00003 0.00003 2.06268 R3 2.05614 -0.00001 -0.00003 0.00002 -0.00001 2.05613 R4 2.07202 -0.00000 -0.00003 -0.00001 -0.00004 2.07198 R5 2.61014 -0.00006 -0.00008 -0.00010 -0.00018 2.60996 R6 2.75934 -0.00000 0.00010 -0.00021 -0.00011 2.75923 R7 2.28816 0.00000 -0.00005 0.00009 0.00003 2.28819 R8 2.09116 0.00001 0.00020 -0.00019 0.00001 2.09118 R9 2.06275 -0.00000 0.00005 -0.00002 0.00003 2.06278 R10 2.07441 -0.00000 -0.00012 0.00008 -0.00004 2.07437 R11 2.05917 -0.00001 0.00001 -0.00002 -0.00001 2.05916 A1 1.92367 0.00001 0.00062 -0.00023 0.00038 1.92405 A2 1.90255 -0.00003 -0.00013 -0.00014 -0.00027 1.90228 A3 1.93063 0.00001 -0.00023 0.00004 -0.00019 1.93044 A4 1.89789 0.00001 -0.00023 0.00020 -0.00003 1.89786 A5 1.89658 0.00000 -0.00010 0.00010 0.00000 1.89658 A6 1.91221 0.00000 0.00008 0.00003 0.00011 1.91232 A7 2.04901 -0.00080 0.00004 0.00044 0.00048 2.04949 A8 1.97667 0.00383 0.00002 0.00017 0.00019 1.97686 A9 2.03864 -0.00083 -0.00002 0.00039 0.00037 2.03901 A10 2.18434 0.00059 0.00037 -0.00039 -0.00002 2.18433 A11 1.97074 0.00061 -0.00019 0.00015 -0.00003 1.97071 A12 2.11629 0.00062 -0.00033 0.00031 -0.00002 2.11626 A13 1.90694 0.00001 0.00026 -0.00001 0.00025 1.90719 A14 1.96191 -0.00001 -0.00033 0.00010 -0.00023 1.96169 A15 1.91958 -0.00003 -0.00010 -0.00006 -0.00016 1.91942 A16 1.88893 0.00001 0.00015 -0.00010 0.00005 1.88898 A17 1.88275 0.00002 0.00001 0.00013 0.00014 1.88289 A18 1.90185 0.00001 0.00003 -0.00007 -0.00004 1.90181 D1 -2.67266 0.00136 0.00332 0.00240 0.00571 -2.66695 D2 1.15204 -0.00133 0.00327 0.00091 0.00419 1.15623 D3 -0.59091 0.00136 0.00332 0.00242 0.00574 -0.58518 D4 -3.04940 -0.00133 0.00328 0.00093 0.00421 -3.04518 D5 1.51271 0.00134 0.00319 0.00239 0.00558 1.51829 D6 -0.94578 -0.00134 0.00315 0.00091 0.00406 -0.94172 D7 0.83776 -0.01499 0.00000 0.00000 0.00000 0.83776 D8 -2.46753 -0.00235 -0.00102 0.00053 -0.00049 -2.46802 D9 -3.01109 -0.01041 0.00006 0.00144 0.00151 -3.00958 D10 -0.03319 0.00223 -0.00096 0.00198 0.00102 -0.03217 D11 -1.20204 0.00133 -0.00496 0.00181 -0.00315 -1.20519 D12 0.89523 0.00133 -0.00480 0.00174 -0.00306 0.89217 D13 3.01765 0.00132 -0.00506 0.00168 -0.00337 3.01428 D14 2.61836 -0.00134 -0.00503 0.00031 -0.00471 2.61365 D15 -1.56755 -0.00133 -0.00487 0.00025 -0.00463 -1.57218 D16 0.55487 -0.00135 -0.00513 0.00019 -0.00494 0.54993 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008881 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-2.657514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017899 0.026162 0.009627 2 7 0 0.033474 0.300355 1.445957 3 6 0 1.166033 -0.096892 2.129350 4 8 0 2.304327 0.116691 1.776013 5 1 0 -0.658343 0.754485 -0.491177 6 1 0 0.986526 0.102730 -0.401638 7 1 0 -0.415752 -0.978271 -0.177495 8 1 0 0.943139 -0.497887 3.136372 9 6 0 -1.246803 0.097391 2.118012 10 1 0 -1.948977 0.868674 1.796119 11 1 0 -1.686534 -0.882890 1.892949 12 1 0 -1.119876 0.189452 3.196332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463169 0.000000 3 C 2.431062 1.381130 0.000000 4 O 2.919084 2.302052 1.210859 0.000000 5 H 1.091524 2.106497 3.304595 3.784751 0.000000 6 H 1.088059 2.088293 2.545186 2.545380 1.771551 7 H 1.096443 2.114777 2.932644 3.523346 1.777552 8 H 3.312817 2.078987 1.106604 2.020177 4.158400 9 C 2.441426 1.460124 2.420672 3.567613 2.754255 10 H 2.762325 2.091820 3.278207 4.319314 2.628782 11 H 2.675373 2.135017 2.968301 4.115800 3.069565 12 H 3.375812 2.099126 2.538863 3.707798 3.758989 6 7 8 9 10 6 H 0.000000 7 H 1.784710 0.000000 8 H 3.588891 3.613733 0.000000 9 C 3.366960 2.667779 2.487420 0.000000 10 H 3.746195 3.107593 3.468155 1.091577 0.000000 11 H 3.658118 2.431198 2.934196 1.097710 1.773761 12 H 4.170112 3.638966 2.175330 1.089661 1.763334 11 12 11 H 0.000000 12 H 1.780400 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8827583 4.1418849 2.9769432 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1802883572 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.08D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000046 -0.000430 0.000005 Rot= 1.000000 0.000151 0.000015 -0.000430 Ang= 0.05 deg. 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) = -248.584128098 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004394342 0.009244142 -0.001948202 2 7 -0.006490974 -0.019690137 -0.000622352 3 6 0.002043456 0.022222857 0.009485374 4 8 0.000054705 -0.011768414 -0.006935219 5 1 0.000000659 -0.000003902 0.000004437 6 1 0.000001047 -0.000004165 0.000002857 7 1 0.000004180 -0.000001862 0.000003182 8 1 -0.000001293 0.000002535 0.000003408 9 6 -0.000012049 0.000001923 0.000011286 10 1 0.000002250 -0.000002142 -0.000002622 11 1 0.000002318 0.000000431 -0.000000322 12 1 0.000001358 -0.000001266 -0.000001826 ------------------------------------------------------------------- Cartesian Forces: Max 0.022222857 RMS 0.006040100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015028179 RMS 0.002921498 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 9 out of 61 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= -2.60D-07 DEPred=-2.66D-07 R= 9.79D-01 Trust test= 9.79D-01 RLast= 1.59D-02 DXMaxT set to 5.22D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00196 0.00242 0.01247 0.04596 0.06724 Eigenvalues --- 0.07446 0.07511 0.07741 0.14136 0.15145 Eigenvalues --- 0.15729 0.16031 0.16177 0.17110 0.17222 Eigenvalues --- 0.20132 0.20931 0.26741 0.32428 0.33191 Eigenvalues --- 0.34020 0.34273 0.34345 0.34835 0.35297 Eigenvalues --- 0.35954 0.38793 0.44925 0.888531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.87382653D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89602 0.06747 0.03651 Iteration 1 RMS(Cart)= 0.00013455 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76499 0.00002 0.00001 0.00005 0.00006 2.76504 R2 2.06268 -0.00000 0.00000 -0.00002 -0.00002 2.06267 R3 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 R4 2.07198 -0.00000 0.00000 -0.00001 -0.00000 2.07197 R5 2.60996 -0.00002 0.00001 -0.00006 -0.00005 2.60991 R6 2.75923 0.00001 0.00002 0.00002 0.00004 2.75927 R7 2.28819 -0.00000 -0.00001 0.00001 0.00001 2.28820 R8 2.09118 0.00000 0.00001 -0.00001 0.00001 2.09119 R9 2.06278 -0.00000 0.00000 -0.00001 -0.00001 2.06277 R10 2.07437 -0.00000 -0.00001 -0.00000 -0.00001 2.07437 R11 2.05916 -0.00000 0.00000 -0.00001 -0.00001 2.05915 A1 1.92405 -0.00000 0.00001 -0.00004 -0.00003 1.92403 A2 1.90228 -0.00000 0.00002 -0.00004 -0.00002 1.90226 A3 1.93044 -0.00000 0.00000 -0.00002 -0.00002 1.93043 A4 1.89786 0.00000 -0.00002 0.00007 0.00005 1.89791 A5 1.89658 0.00000 -0.00001 0.00004 0.00004 1.89662 A6 1.91232 -0.00000 -0.00001 -0.00002 -0.00002 1.91230 A7 2.04949 -0.00083 -0.00005 0.00003 -0.00002 2.04947 A8 1.97686 0.00385 -0.00002 0.00000 -0.00002 1.97684 A9 2.03901 -0.00083 -0.00004 -0.00000 -0.00004 2.03897 A10 2.18433 0.00061 0.00003 -0.00003 -0.00000 2.18433 A11 1.97071 0.00061 -0.00001 0.00002 0.00000 1.97071 A12 2.11626 0.00062 -0.00002 0.00002 -0.00001 2.11625 A13 1.90719 -0.00000 -0.00001 -0.00000 -0.00001 1.90718 A14 1.96169 -0.00000 -0.00000 -0.00003 -0.00003 1.96166 A15 1.91942 -0.00000 0.00001 -0.00002 -0.00001 1.91941 A16 1.88898 0.00000 0.00001 0.00000 0.00001 1.88899 A17 1.88289 0.00000 -0.00001 0.00005 0.00004 1.88293 A18 1.90181 0.00000 0.00001 -0.00000 0.00000 1.90182 D1 -2.66695 0.00134 -0.00033 -0.00001 -0.00034 -2.66729 D2 1.15623 -0.00134 -0.00018 -0.00005 -0.00022 1.15600 D3 -0.58518 0.00134 -0.00033 0.00003 -0.00031 -0.58548 D4 -3.04518 -0.00134 -0.00018 -0.00001 -0.00019 -3.04537 D5 1.51829 0.00134 -0.00033 -0.00003 -0.00036 1.51793 D6 -0.94172 -0.00134 -0.00017 -0.00007 -0.00024 -0.94196 D7 0.83776 -0.01503 -0.00000 0.00000 0.00000 0.83776 D8 -2.46802 -0.00234 -0.00003 -0.00002 -0.00005 -2.46807 D9 -3.00958 -0.01044 -0.00015 0.00003 -0.00012 -3.00969 D10 -0.03217 0.00225 -0.00018 0.00002 -0.00016 -0.03233 D11 -1.20519 0.00133 -0.00006 0.00003 -0.00003 -1.20522 D12 0.89217 0.00133 -0.00006 0.00002 -0.00004 0.89213 D13 3.01428 0.00132 -0.00005 -0.00002 -0.00007 3.01421 D14 2.61365 -0.00132 0.00009 -0.00002 0.00008 2.61373 D15 -1.57218 -0.00133 0.00010 -0.00003 0.00007 -1.57211 D16 0.54993 -0.00133 0.00011 -0.00007 0.00004 0.54997 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-5.843409D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4632 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3811 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4601 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2109 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1066 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0977 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.2401 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.9927 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.6062 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.7395 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.6662 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.568 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.4273 -DE/DX = -0.0008 ! ! A8 A(1,2,9) 113.2656 -DE/DX = 0.0039 ! ! A9 A(3,2,9) 116.8266 -DE/DX = -0.0008 ! ! A10 A(2,3,4) 125.1528 -DE/DX = 0.0006 ! ! A11 A(2,3,8) 112.9131 -DE/DX = 0.0006 ! ! A12 A(4,3,8) 121.2528 -DE/DX = 0.0006 ! ! A13 A(2,9,10) 109.274 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.3964 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.9746 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2307 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8817 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.9658 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -152.805 -DE/DX = 0.0013 ! ! D2 D(5,1,2,9) 66.2469 -DE/DX = -0.0013 ! ! D3 D(6,1,2,3) -33.5281 -DE/DX = 0.0013 ! ! D4 D(6,1,2,9) -174.4762 -DE/DX = -0.0013 ! ! D5 D(7,1,2,3) 86.9915 -DE/DX = 0.0013 ! ! D6 D(7,1,2,9) -53.9566 -DE/DX = -0.0013 ! ! D7 D(1,2,3,4) 47.9999 -DE/DX = -0.015 ! ! D8 D(1,2,3,8) -141.4071 -DE/DX = -0.0023 ! ! D9 D(9,2,3,4) -172.436 -DE/DX = -0.0104 ! ! D10 D(9,2,3,8) -1.843 -DE/DX = 0.0022 ! ! D11 D(1,2,9,10) -69.0522 -DE/DX = 0.0013 ! ! D12 D(1,2,9,11) 51.1176 -DE/DX = 0.0013 ! ! D13 D(1,2,9,12) 172.7053 -DE/DX = 0.0013 ! ! D14 D(3,2,9,10) 149.7512 -DE/DX = -0.0013 ! ! D15 D(3,2,9,11) -90.0791 -DE/DX = -0.0013 ! ! D16 D(3,2,9,12) 31.5087 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01463555 RMS(Int)= 0.01002309 Iteration 2 RMS(Cart)= 0.00026714 RMS(Int)= 0.01002010 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.01002010 Iteration 1 RMS(Cart)= 0.00605756 RMS(Int)= 0.00412957 Iteration 2 RMS(Cart)= 0.00250343 RMS(Int)= 0.00460232 Iteration 3 RMS(Cart)= 0.00103326 RMS(Int)= 0.00502913 Iteration 4 RMS(Cart)= 0.00042626 RMS(Int)= 0.00523423 Iteration 5 RMS(Cart)= 0.00017582 RMS(Int)= 0.00532305 Iteration 6 RMS(Cart)= 0.00007251 RMS(Int)= 0.00536036 Iteration 7 RMS(Cart)= 0.00002991 RMS(Int)= 0.00537586 Iteration 8 RMS(Cart)= 0.00001233 RMS(Int)= 0.00538227 Iteration 9 RMS(Cart)= 0.00000509 RMS(Int)= 0.00538492 Iteration 10 RMS(Cart)= 0.00000210 RMS(Int)= 0.00538601 Iteration 11 RMS(Cart)= 0.00000087 RMS(Int)= 0.00538646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028664 0.021705 0.014241 2 7 0 0.047634 0.303257 1.448084 3 6 0 1.176454 -0.113277 2.126128 4 8 0 2.313135 0.162815 1.812588 5 1 0 -0.666352 0.755993 -0.481326 6 1 0 0.970577 0.082031 -0.412121 7 1 0 -0.442993 -0.978185 -0.161160 8 1 0 0.945124 -0.515179 3.130891 9 6 0 -1.238967 0.099589 2.107788 10 1 0 -1.935167 0.876908 1.787452 11 1 0 -1.681024 -0.876620 1.869931 12 1 0 -1.120441 0.180964 3.187925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463215 0.000000 3 C 2.435282 1.381115 0.000000 4 O 2.956009 2.298931 1.211024 0.000000 5 H 1.091518 2.106506 3.309136 3.806737 0.000000 6 H 1.088074 2.088331 2.554064 2.599677 1.771596 7 H 1.096455 2.114822 2.932978 3.576843 1.777574 8 H 3.309080 2.075371 1.106610 2.017189 4.154617 9 C 2.419471 1.460148 2.424852 3.564909 2.731714 10 H 2.740512 2.091828 3.282888 4.307974 2.602280 11 H 2.642133 2.135023 2.968756 4.127593 3.037003 12 H 3.360002 2.099143 2.547493 3.698828 3.741692 6 7 8 9 10 6 H 0.000000 7 H 1.784718 0.000000 8 H 3.593082 3.602615 0.000000 9 C 3.351468 2.635013 2.488962 0.000000 10 H 3.730054 3.076531 3.469699 1.091574 0.000000 11 H 3.627363 2.380833 2.935526 1.097713 1.773767 12 H 4.164430 3.608175 2.180465 1.089664 1.763361 11 12 11 H 0.000000 12 H 1.780406 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9481604 4.1073698 2.9744235 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1436718075 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.96D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.020940 0.004348 0.008042 Rot= 0.999991 0.000407 0.002018 -0.003811 Ang= 0.50 deg. 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) = -248.580976711 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006991768 0.009485154 -0.002972154 2 7 -0.011445950 -0.021154078 -0.005141934 3 6 0.002178741 0.030970984 0.016061173 4 8 0.001052553 -0.015499848 -0.009466650 5 1 0.000096739 -0.000015415 -0.000004486 6 1 0.000090050 0.000104977 -0.000543847 7 1 0.000035419 0.000004758 -0.000100145 8 1 0.000332854 -0.003357611 -0.000769742 9 6 0.000750919 -0.000638388 0.002740566 10 1 0.000299055 0.000072931 -0.000125461 11 1 -0.000112078 -0.000019247 0.000090445 12 1 -0.000270070 0.000045782 0.000232235 ------------------------------------------------------------------- Cartesian Forces: Max 0.030970984 RMS 0.008039083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020365125 RMS 0.004117086 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.00242 0.01262 0.04647 0.06724 Eigenvalues --- 0.07446 0.07511 0.07741 0.14133 0.15138 Eigenvalues --- 0.15724 0.16030 0.16175 0.17105 0.17200 Eigenvalues --- 0.20013 0.20606 0.26767 0.32428 0.33192 Eigenvalues --- 0.34020 0.34273 0.34345 0.34835 0.35297 Eigenvalues --- 0.35955 0.38791 0.44921 0.888531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.55804108D-04 EMin= 1.97411408D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03039758 RMS(Int)= 0.00082189 Iteration 2 RMS(Cart)= 0.00077239 RMS(Int)= 0.00026055 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00026055 Iteration 1 RMS(Cart)= 0.00004241 RMS(Int)= 0.00002814 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00003136 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00003424 Iteration 4 RMS(Cart)= 0.00000291 RMS(Int)= 0.00003561 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00003620 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76508 0.00133 0.00000 0.00300 0.00300 2.76807 R2 2.06267 -0.00006 0.00000 -0.00013 -0.00013 2.06254 R3 2.05616 0.00030 0.00000 0.00039 0.00039 2.05656 R4 2.07200 -0.00000 0.00000 0.00040 0.00040 2.07240 R5 2.60993 0.00212 0.00000 0.00938 0.00938 2.61931 R6 2.75928 0.00081 0.00000 0.00318 0.00318 2.76246 R7 2.28850 -0.00009 0.00000 -0.00244 -0.00244 2.28606 R8 2.09119 0.00045 0.00000 0.00077 0.00077 2.09196 R9 2.06278 -0.00010 0.00000 -0.00030 -0.00030 2.06248 R10 2.07438 0.00004 0.00000 0.00065 0.00065 2.07503 R11 2.05917 0.00020 0.00000 -0.00009 -0.00009 2.05907 A1 1.92402 -0.00013 0.00000 -0.00156 -0.00156 1.92246 A2 1.90226 0.00062 0.00000 0.00226 0.00226 1.90452 A3 1.93044 0.00008 0.00000 0.00205 0.00205 1.93249 A4 1.89792 -0.00032 0.00000 -0.00259 -0.00259 1.89533 A5 1.89661 -0.00005 0.00000 -0.00020 -0.00020 1.89641 A6 1.91230 -0.00021 0.00000 -0.00005 -0.00006 1.91224 A7 2.05519 -0.00216 0.00000 -0.01505 -0.01510 2.04009 A8 1.94975 0.00815 0.00000 0.01598 0.01559 1.96535 A9 2.04463 -0.00353 0.00000 -0.02102 -0.02105 2.02358 A10 2.17887 0.00273 0.00000 0.00447 0.00352 2.18239 A11 1.96539 0.00177 0.00000 0.01031 0.00935 1.97474 A12 2.11074 0.00011 0.00000 0.00301 0.00204 2.11278 A13 1.90718 -0.00060 0.00000 -0.00322 -0.00322 1.90396 A14 1.96166 0.00024 0.00000 0.00309 0.00308 1.96475 A15 1.91941 0.00046 0.00000 0.00098 0.00097 1.92038 A16 1.88899 0.00011 0.00000 -0.00017 -0.00017 1.88882 A17 1.88293 -0.00003 0.00000 -0.00158 -0.00158 1.88135 A18 1.90181 -0.00019 0.00000 0.00070 0.00070 1.90251 D1 -2.67669 0.00090 0.00000 -0.03870 -0.03879 -2.71548 D2 1.16538 -0.00100 0.00000 -0.00531 -0.00521 1.16017 D3 -0.59487 0.00081 0.00000 -0.04141 -0.04151 -0.63638 D4 -3.03599 -0.00109 0.00000 -0.00802 -0.00793 -3.04392 D5 1.50855 0.00099 0.00000 -0.03876 -0.03885 1.46970 D6 -0.93257 -0.00091 0.00000 -0.00536 -0.00527 -0.93784 D7 0.94248 -0.02037 0.00000 0.00000 0.00000 0.94248 D8 -2.45133 -0.00011 0.00000 0.07862 0.07852 -2.37281 D9 -2.93737 -0.01371 0.00000 -0.02044 -0.02009 -2.95746 D10 -0.04799 0.00654 0.00000 0.05819 0.05843 0.01044 D11 -1.21448 0.00124 0.00000 0.00778 0.00771 -1.20677 D12 0.88287 0.00113 0.00000 0.00736 0.00729 0.89015 D13 3.00495 0.00136 0.00000 0.01105 0.01098 3.01593 D14 2.62299 -0.00120 0.00000 0.03847 0.03854 2.66153 D15 -1.56285 -0.00132 0.00000 0.03805 0.03812 -1.52473 D16 0.55923 -0.00108 0.00000 0.04174 0.04182 0.60105 Item Value Threshold Converged? Maximum Force 0.003501 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.106424 0.001800 NO RMS Displacement 0.030426 0.001200 NO Predicted change in Energy=-3.779947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021672 0.025767 0.010525 2 7 0 0.039317 0.325698 1.442992 3 6 0 1.165646 -0.105244 2.126280 4 8 0 2.306627 0.148866 1.814769 5 1 0 -0.675397 0.738522 -0.495323 6 1 0 0.976947 0.109031 -0.413958 7 1 0 -0.409071 -0.986280 -0.157899 8 1 0 0.930539 -0.571496 3.102408 9 6 0 -1.239525 0.109397 2.117330 10 1 0 -1.951783 0.865739 1.782932 11 1 0 -1.665305 -0.880450 1.906040 12 1 0 -1.117008 0.220449 3.194324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464801 0.000000 3 C 2.429672 1.386077 0.000000 4 O 2.948123 2.304383 1.209731 0.000000 5 H 1.091447 2.106728 3.312730 3.817943 0.000000 6 H 1.088283 2.091497 2.556234 2.595547 1.770062 7 H 1.096669 2.117827 2.910916 3.543302 1.777561 8 H 3.289858 2.086359 1.107020 2.017561 4.151968 9 C 2.434910 1.461832 2.414746 3.559255 2.745905 10 H 2.751782 2.090857 3.283148 4.318446 2.614534 11 H 2.667533 2.138912 2.943422 4.104152 3.060642 12 H 3.372572 2.101269 2.541123 3.691826 3.751922 6 7 8 9 10 6 H 0.000000 7 H 1.785026 0.000000 8 H 3.581913 3.549113 0.000000 9 C 3.364545 2.658351 2.478542 0.000000 10 H 3.738501 3.094634 3.480580 1.091415 0.000000 11 H 3.652802 2.418506 2.874918 1.098057 1.773809 12 H 4.173340 3.632461 2.197288 1.089615 1.762180 11 12 11 H 0.000000 12 H 1.781090 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8612719 4.1265405 2.9789285 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0580193615 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.02D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.004150 0.008701 0.000262 Rot= 0.999998 0.000171 0.000351 0.002016 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.581354774 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004944213 0.009664995 -0.002412985 2 7 -0.007044565 -0.020399700 -0.000715842 3 6 0.001864406 0.022837509 0.011412160 4 8 0.000314713 -0.012038875 -0.008329559 5 1 -0.000015036 -0.000018331 0.000068040 6 1 0.000009724 -0.000029555 0.000044557 7 1 0.000035611 -0.000023797 -0.000024027 8 1 -0.000032907 -0.000109825 -0.000004538 9 6 -0.000147590 0.000172476 0.000000621 10 1 -0.000002974 -0.000033160 -0.000031740 11 1 0.000043573 -0.000015783 0.000010886 12 1 0.000030832 -0.000005954 -0.000017574 ------------------------------------------------------------------- Cartesian Forces: Max 0.022837509 RMS 0.006367729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016183406 RMS 0.003139183 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.78D-04 DEPred=-3.78D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.7728D-01 4.3406D-01 Trust test= 1.00D+00 RLast= 1.45D-01 DXMaxT set to 5.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00242 0.01288 0.04507 0.06726 Eigenvalues --- 0.07428 0.07508 0.07752 0.14129 0.15137 Eigenvalues --- 0.15706 0.16023 0.16174 0.17077 0.17200 Eigenvalues --- 0.19712 0.20542 0.26781 0.32431 0.33183 Eigenvalues --- 0.34016 0.34273 0.34345 0.34835 0.35298 Eigenvalues --- 0.35935 0.38784 0.44928 0.888681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.86632703D-06 EMin= 1.98344216D-03 Quartic linear search produced a step of 0.02645. Iteration 1 RMS(Cart)= 0.00689702 RMS(Int)= 0.00003102 Iteration 2 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000711 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76807 0.00010 0.00008 0.00019 0.00026 2.76834 R2 2.06254 -0.00003 -0.00000 -0.00015 -0.00016 2.06238 R3 2.05656 -0.00001 0.00001 -0.00007 -0.00006 2.05649 R4 2.07240 0.00001 0.00001 0.00010 0.00011 2.07251 R5 2.61931 -0.00006 0.00025 -0.00027 -0.00002 2.61929 R6 2.76246 0.00003 0.00008 -0.00004 0.00004 2.76250 R7 2.28606 -0.00009 -0.00006 0.00000 -0.00006 2.28600 R8 2.09196 0.00005 0.00002 0.00006 0.00008 2.09204 R9 2.06248 -0.00001 -0.00001 -0.00011 -0.00012 2.06236 R10 2.07503 -0.00000 0.00002 0.00012 0.00014 2.07516 R11 2.05907 -0.00001 -0.00000 -0.00007 -0.00007 2.05900 A1 1.92246 -0.00007 -0.00004 -0.00074 -0.00078 1.92168 A2 1.90452 -0.00005 0.00006 -0.00023 -0.00017 1.90435 A3 1.93249 0.00005 0.00005 0.00055 0.00061 1.93309 A4 1.89533 0.00007 -0.00007 0.00070 0.00063 1.89596 A5 1.89641 0.00002 -0.00001 0.00021 0.00020 1.89661 A6 1.91224 -0.00002 -0.00000 -0.00049 -0.00049 1.91175 A7 2.04009 -0.00091 -0.00040 0.00038 -0.00002 2.04007 A8 1.96535 0.00431 0.00041 -0.00060 -0.00020 1.96515 A9 2.02358 -0.00080 -0.00056 0.00063 0.00007 2.02365 A10 2.18239 0.00060 0.00009 -0.00048 -0.00042 2.18197 A11 1.97474 0.00073 0.00025 0.00014 0.00036 1.97510 A12 2.11278 0.00077 0.00005 0.00048 0.00050 2.11329 A13 1.90396 0.00002 -0.00009 -0.00024 -0.00033 1.90363 A14 1.96475 -0.00005 0.00008 0.00010 0.00019 1.96493 A15 1.92038 -0.00004 0.00003 -0.00020 -0.00018 1.92020 A16 1.88882 0.00002 -0.00000 -0.00003 -0.00003 1.88879 A17 1.88135 0.00004 -0.00004 0.00039 0.00035 1.88171 A18 1.90251 0.00002 0.00002 -0.00001 0.00001 1.90252 D1 -2.71548 0.00142 -0.00103 -0.00672 -0.00775 -2.72322 D2 1.16017 -0.00144 -0.00014 -0.00746 -0.00760 1.15257 D3 -0.63638 0.00143 -0.00110 -0.00644 -0.00754 -0.64392 D4 -3.04392 -0.00143 -0.00021 -0.00719 -0.00740 -3.05131 D5 1.46970 0.00141 -0.00103 -0.00685 -0.00788 1.46182 D6 -0.93784 -0.00145 -0.00014 -0.00760 -0.00773 -0.94557 D7 0.94248 -0.01618 0.00000 0.00000 -0.00000 0.94248 D8 -2.37281 -0.00250 0.00208 0.00093 0.00300 -2.36980 D9 -2.95746 -0.01111 -0.00053 0.00026 -0.00026 -2.95772 D10 0.01044 0.00258 0.00155 0.00119 0.00274 0.01318 D11 -1.20677 0.00141 0.00020 0.01267 0.01287 -1.19390 D12 0.89015 0.00141 0.00019 0.01254 0.01273 0.90288 D13 3.01593 0.00138 0.00029 0.01245 0.01274 3.02867 D14 2.66153 -0.00135 0.00102 0.01203 0.01305 2.67459 D15 -1.52473 -0.00134 0.00101 0.01190 0.01291 -1.51182 D16 0.60105 -0.00138 0.00111 0.01182 0.01292 0.61397 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.023401 0.001800 NO RMS Displacement 0.006896 0.001200 NO Predicted change in Energy=-8.413905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021621 0.027542 0.010730 2 7 0 0.040000 0.325572 1.443711 3 6 0 1.165493 -0.108464 2.126398 4 8 0 2.306765 0.144043 1.814778 5 1 0 -0.680239 0.737757 -0.492154 6 1 0 0.975903 0.116913 -0.415000 7 1 0 -0.403449 -0.986404 -0.159344 8 1 0 0.929660 -0.578300 3.100679 9 6 0 -1.239337 0.110671 2.117605 10 1 0 -1.953735 0.860789 1.774078 11 1 0 -1.660849 -0.882952 1.915302 12 1 0 -1.119278 0.232832 3.193636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464941 0.000000 3 C 2.429771 1.386068 0.000000 4 O 2.947803 2.304098 1.209697 0.000000 5 H 1.091364 2.106232 3.313553 3.820553 0.000000 6 H 1.088249 2.091473 2.558406 2.596890 1.770369 7 H 1.096725 2.118422 2.908088 3.538408 1.777669 8 H 3.289341 2.086629 1.107062 2.017855 4.151172 9 C 2.434885 1.461854 2.414810 3.559165 2.741654 10 H 2.745316 2.090593 3.285295 4.320560 2.602448 11 H 2.672726 2.139115 2.938130 4.099608 3.063354 12 H 3.373112 2.101134 2.544731 3.694171 3.746032 6 7 8 9 10 6 H 0.000000 7 H 1.784735 0.000000 8 H 3.584055 3.545628 0.000000 9 C 3.364731 2.662101 2.479045 0.000000 10 H 3.732049 3.090895 3.484941 1.091353 0.000000 11 H 3.658210 2.428151 2.865077 1.098129 1.773799 12 H 4.174383 3.638877 2.205611 1.089579 1.762327 11 12 11 H 0.000000 12 H 1.781127 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8614339 4.1267017 2.9792313 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0581430650 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.01D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000030 0.001039 0.000275 Rot= 1.000000 -0.000329 -0.000017 0.000651 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.581355678 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005019234 0.009569462 -0.002267769 2 7 -0.007151950 -0.020144212 -0.000820894 3 6 0.001823046 0.022553414 0.011210856 4 8 0.000343241 -0.011953030 -0.008223646 5 1 0.000012539 0.000001636 0.000021844 6 1 0.000008440 -0.000020471 0.000004306 7 1 -0.000006591 -0.000002264 0.000010026 8 1 -0.000014825 0.000007787 0.000036981 9 6 -0.000064875 0.000000863 0.000034575 10 1 0.000019897 -0.000004509 -0.000001259 11 1 0.000005351 0.000007477 -0.000004285 12 1 0.000006492 -0.000016152 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.022553414 RMS 0.006297745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016058556 RMS 0.003114455 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 10 out of 61 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 DE= -9.03D-07 DEPred=-8.41D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.69D-02 DXMaxT set to 5.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00187 0.00253 0.01300 0.04449 0.06716 Eigenvalues --- 0.07427 0.07512 0.07748 0.14058 0.15140 Eigenvalues --- 0.15634 0.16025 0.16176 0.17078 0.17241 Eigenvalues --- 0.19727 0.20535 0.26911 0.32430 0.33093 Eigenvalues --- 0.33978 0.34272 0.34348 0.34830 0.35286 Eigenvalues --- 0.35847 0.38787 0.44995 0.886491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.01931112D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61749 0.38251 Iteration 1 RMS(Cart)= 0.00272524 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76834 0.00003 -0.00010 0.00012 0.00002 2.76835 R2 2.06238 -0.00002 0.00006 -0.00006 -0.00000 2.06238 R3 2.05649 0.00000 0.00002 0.00000 0.00002 2.05652 R4 2.07251 0.00000 -0.00004 0.00001 -0.00003 2.07248 R5 2.61929 -0.00008 0.00001 -0.00023 -0.00022 2.61906 R6 2.76250 0.00004 -0.00002 0.00003 0.00002 2.76252 R7 2.28600 -0.00005 0.00002 -0.00004 -0.00001 2.28599 R8 2.09204 0.00003 -0.00003 0.00011 0.00008 2.09212 R9 2.06236 -0.00002 0.00004 -0.00005 -0.00000 2.06236 R10 2.07516 -0.00001 -0.00005 -0.00000 -0.00005 2.07511 R11 2.05900 -0.00000 0.00003 -0.00002 0.00001 2.05901 A1 1.92168 -0.00002 0.00030 -0.00013 0.00017 1.92185 A2 1.90435 0.00000 0.00006 -0.00014 -0.00008 1.90427 A3 1.93309 -0.00001 -0.00023 -0.00004 -0.00027 1.93282 A4 1.89596 0.00002 -0.00024 0.00027 0.00003 1.89599 A5 1.89661 0.00002 -0.00008 0.00012 0.00004 1.89665 A6 1.91175 0.00000 0.00019 -0.00008 0.00011 1.91186 A7 2.04007 -0.00089 0.00001 0.00035 0.00036 2.04043 A8 1.96515 0.00434 0.00008 0.00016 0.00023 1.96538 A9 2.02365 -0.00088 -0.00003 0.00045 0.00042 2.02407 A10 2.18197 0.00068 0.00016 -0.00008 0.00008 2.18205 A11 1.97510 0.00066 -0.00014 0.00001 -0.00013 1.97497 A12 2.11329 0.00069 -0.00019 0.00014 -0.00005 2.11324 A13 1.90363 -0.00002 0.00013 -0.00002 0.00010 1.90373 A14 1.96493 -0.00001 -0.00007 -0.00012 -0.00019 1.96474 A15 1.92020 0.00000 0.00007 -0.00007 -0.00000 1.92020 A16 1.88879 0.00001 0.00001 0.00004 0.00005 1.88884 A17 1.88171 0.00001 -0.00013 0.00024 0.00011 1.88181 A18 1.90252 0.00000 -0.00000 -0.00004 -0.00005 1.90248 D1 -2.72322 0.00140 0.00296 0.00196 0.00492 -2.71830 D2 1.15257 -0.00139 0.00291 0.00063 0.00353 1.15611 D3 -0.64392 0.00141 0.00289 0.00213 0.00502 -0.63891 D4 -3.05131 -0.00138 0.00283 0.00080 0.00363 -3.04769 D5 1.46182 0.00141 0.00301 0.00192 0.00493 1.46675 D6 -0.94557 -0.00138 0.00296 0.00058 0.00354 -0.94203 D7 0.94248 -0.01606 0.00000 0.00000 0.00000 0.94248 D8 -2.36980 -0.00260 -0.00115 0.00047 -0.00067 -2.37048 D9 -2.95772 -0.01101 0.00010 0.00124 0.00136 -2.95637 D10 0.01318 0.00245 -0.00105 0.00173 0.00068 0.01386 D11 -1.19390 0.00136 -0.00492 0.00145 -0.00347 -1.19737 D12 0.90288 0.00136 -0.00487 0.00141 -0.00346 0.89942 D13 3.02867 0.00135 -0.00487 0.00122 -0.00366 3.02501 D14 2.67459 -0.00137 -0.00499 0.00017 -0.00482 2.66977 D15 -1.51182 -0.00137 -0.00494 0.00013 -0.00481 -1.51663 D16 0.61397 -0.00138 -0.00494 -0.00006 -0.00501 0.60897 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007865 0.001800 NO RMS Displacement 0.002726 0.001200 NO Predicted change in Energy=-2.849162D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021713 0.026847 0.010546 2 7 0 0.039718 0.325014 1.443514 3 6 0 1.165714 -0.107068 2.126372 4 8 0 2.306649 0.147137 1.814925 5 1 0 -0.677537 0.739026 -0.493210 6 1 0 0.976508 0.112751 -0.414295 7 1 0 -0.406778 -0.985895 -0.159309 8 1 0 0.930399 -0.576473 3.101032 9 6 0 -1.239524 0.110070 2.117595 10 1 0 -1.953097 0.862194 1.776754 11 1 0 -1.662460 -0.882361 1.912577 12 1 0 -1.118565 0.228756 3.193919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464949 0.000000 3 C 2.429945 1.385949 0.000000 4 O 2.948139 2.304032 1.209691 0.000000 5 H 1.091364 2.106362 3.312953 3.818794 0.000000 6 H 1.088262 2.091432 2.557167 2.596127 1.770400 7 H 1.096710 2.118226 2.910224 3.541758 1.777682 8 H 3.289622 2.086470 1.107103 2.017857 4.151454 9 C 2.435087 1.461864 2.415035 3.559260 2.743669 10 H 2.747278 2.090675 3.284613 4.319514 2.606714 11 H 2.671410 2.138968 2.940298 4.101613 3.063785 12 H 3.373087 2.101143 2.543691 3.693289 3.748306 6 7 8 9 10 6 H 0.000000 7 H 1.784803 0.000000 8 H 3.582552 3.547603 0.000000 9 C 3.364710 2.660619 2.479325 0.000000 10 H 3.734293 3.091096 3.483966 1.091353 0.000000 11 H 3.656328 2.424906 2.868607 1.098100 1.773807 12 H 4.173967 3.636778 2.203468 1.089583 1.762398 11 12 11 H 0.000000 12 H 1.781078 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8606441 4.1264323 2.9789261 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0559392164 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.01D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000049 -0.000470 -0.000031 Rot= 1.000000 0.000149 0.000012 -0.000392 Ang= 0.05 deg. 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) = -248.581355962 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005012130 0.009588537 -0.002229622 2 7 -0.007174348 -0.020165437 -0.000853729 3 6 0.001772792 0.022583746 0.011317809 4 8 0.000396825 -0.011985082 -0.008260363 5 1 0.000000325 -0.000003095 0.000004706 6 1 -0.000001009 -0.000004491 0.000003397 7 1 0.000002697 -0.000003638 0.000002601 8 1 -0.000004155 -0.000002041 0.000011679 9 6 -0.000019331 -0.000006030 0.000009458 10 1 0.000006528 -0.000001350 -0.000003263 11 1 0.000003249 0.000000129 0.000000581 12 1 0.000004298 -0.000001247 -0.000003255 ------------------------------------------------------------------- Cartesian Forces: Max 0.022583746 RMS 0.006311746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016101783 RMS 0.003123016 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 10 out of 61 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= -2.84D-07 DEPred=-2.85D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.50D-02 DXMaxT set to 5.22D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00187 0.00262 0.01356 0.04443 0.06658 Eigenvalues --- 0.07425 0.07512 0.07747 0.13841 0.15092 Eigenvalues --- 0.15551 0.16023 0.16174 0.17059 0.17255 Eigenvalues --- 0.19714 0.20561 0.26967 0.32409 0.32802 Eigenvalues --- 0.33899 0.34270 0.34345 0.34816 0.35239 Eigenvalues --- 0.35769 0.38773 0.44366 0.877481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.44379412D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92721 0.05173 0.02106 Iteration 1 RMS(Cart)= 0.00009000 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76835 0.00001 -0.00001 0.00005 0.00004 2.76840 R2 2.06238 -0.00000 0.00000 -0.00002 -0.00002 2.06236 R3 2.05652 -0.00000 -0.00000 -0.00001 -0.00001 2.05651 R4 2.07248 0.00000 -0.00000 0.00000 0.00000 2.07248 R5 2.61906 -0.00003 0.00002 -0.00008 -0.00006 2.61900 R6 2.76252 0.00001 -0.00000 0.00004 0.00004 2.76256 R7 2.28599 -0.00002 0.00000 -0.00002 -0.00001 2.28597 R8 2.09212 0.00001 -0.00001 0.00005 0.00004 2.09216 R9 2.06236 -0.00000 0.00000 -0.00002 -0.00002 2.06234 R10 2.07511 -0.00000 0.00000 -0.00001 -0.00001 2.07510 R11 2.05901 -0.00000 0.00000 -0.00001 -0.00001 2.05900 A1 1.92185 -0.00000 0.00000 -0.00004 -0.00003 1.92182 A2 1.90427 -0.00000 0.00001 -0.00003 -0.00002 1.90426 A3 1.93282 -0.00000 0.00001 -0.00003 -0.00002 1.93280 A4 1.89599 0.00000 -0.00002 0.00007 0.00006 1.89605 A5 1.89665 0.00000 -0.00001 0.00004 0.00004 1.89669 A6 1.91186 -0.00000 0.00000 -0.00002 -0.00002 1.91184 A7 2.04043 -0.00090 -0.00003 -0.00000 -0.00003 2.04040 A8 1.96538 0.00434 -0.00001 -0.00005 -0.00006 1.96532 A9 2.02407 -0.00089 -0.00003 -0.00002 -0.00006 2.02402 A10 2.18205 0.00068 0.00000 0.00000 0.00001 2.18206 A11 1.97497 0.00068 0.00000 -0.00001 -0.00001 1.97496 A12 2.11324 0.00069 -0.00001 0.00001 -0.00000 2.11324 A13 1.90373 -0.00001 -0.00000 -0.00004 -0.00004 1.90369 A14 1.96474 -0.00000 0.00001 -0.00003 -0.00002 1.96472 A15 1.92020 -0.00000 0.00000 -0.00004 -0.00003 1.92017 A16 1.88884 0.00000 -0.00000 0.00004 0.00004 1.88888 A17 1.88181 0.00001 -0.00002 0.00006 0.00005 1.88186 A18 1.90248 0.00000 0.00000 0.00001 0.00001 1.90249 D1 -2.71830 0.00139 -0.00020 0.00000 -0.00019 -2.71849 D2 1.15611 -0.00139 -0.00010 0.00010 0.00001 1.15612 D3 -0.63891 0.00139 -0.00021 0.00006 -0.00015 -0.63906 D4 -3.04769 -0.00139 -0.00011 0.00016 0.00005 -3.04764 D5 1.46675 0.00139 -0.00019 -0.00001 -0.00020 1.46655 D6 -0.94203 -0.00139 -0.00010 0.00009 -0.00000 -0.94203 D7 0.94248 -0.01610 -0.00000 0.00000 0.00000 0.94248 D8 -2.37048 -0.00258 -0.00001 -0.00002 -0.00003 -2.37051 D9 -2.95637 -0.01106 -0.00009 -0.00013 -0.00021 -2.95658 D10 0.01386 0.00247 -0.00011 -0.00013 -0.00024 0.01362 D11 -1.19737 0.00136 -0.00002 0.00001 -0.00001 -1.19738 D12 0.89942 0.00136 -0.00002 0.00001 -0.00000 0.89941 D13 3.02501 0.00136 -0.00000 -0.00002 -0.00003 3.02499 D14 2.66977 -0.00136 0.00008 0.00010 0.00017 2.66994 D15 -1.51663 -0.00136 0.00008 0.00010 0.00018 -1.51645 D16 0.60897 -0.00136 0.00009 0.00007 0.00016 0.60913 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000329 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-3.730696D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4649 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3859 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4619 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2097 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1071 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0981 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.1139 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.1069 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.7425 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.6325 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.6701 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5416 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.908 -DE/DX = -0.0009 ! ! A8 A(1,2,9) 112.6079 -DE/DX = 0.0043 ! ! A9 A(3,2,9) 115.9709 -DE/DX = -0.0009 ! ! A10 A(2,3,4) 125.0224 -DE/DX = 0.0007 ! ! A11 A(2,3,8) 113.1574 -DE/DX = 0.0007 ! ! A12 A(4,3,8) 121.0795 -DE/DX = 0.0007 ! ! A13 A(2,9,10) 109.0759 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.5713 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.0193 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2227 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8199 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.004 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -155.747 -DE/DX = 0.0014 ! ! D2 D(5,1,2,9) 66.24 -DE/DX = -0.0014 ! ! D3 D(6,1,2,3) -36.6067 -DE/DX = 0.0014 ! ! D4 D(6,1,2,9) -174.6196 -DE/DX = -0.0014 ! ! D5 D(7,1,2,3) 84.0387 -DE/DX = 0.0014 ! ! D6 D(7,1,2,9) -53.9743 -DE/DX = -0.0014 ! ! D7 D(1,2,3,4) 53.9999 -DE/DX = -0.0161 ! ! D8 D(1,2,3,8) -135.8184 -DE/DX = -0.0026 ! ! D9 D(9,2,3,4) -169.3874 -DE/DX = -0.0111 ! ! D10 D(9,2,3,8) 0.7943 -DE/DX = 0.0025 ! ! D11 D(1,2,9,10) -68.6044 -DE/DX = 0.0014 ! ! D12 D(1,2,9,11) 51.5327 -DE/DX = 0.0014 ! ! D13 D(1,2,9,12) 173.3205 -DE/DX = 0.0014 ! ! D14 D(3,2,9,10) 152.9664 -DE/DX = -0.0014 ! ! D15 D(3,2,9,11) -86.8965 -DE/DX = -0.0014 ! ! D16 D(3,2,9,12) 34.8913 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01504865 RMS(Int)= 0.00999053 Iteration 2 RMS(Cart)= 0.00026615 RMS(Int)= 0.00998749 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00998749 Iteration 1 RMS(Cart)= 0.00618555 RMS(Int)= 0.00408989 Iteration 2 RMS(Cart)= 0.00253946 RMS(Int)= 0.00455730 Iteration 3 RMS(Cart)= 0.00104142 RMS(Int)= 0.00497632 Iteration 4 RMS(Cart)= 0.00042691 RMS(Int)= 0.00517625 Iteration 5 RMS(Cart)= 0.00017498 RMS(Int)= 0.00526226 Iteration 6 RMS(Cart)= 0.00007171 RMS(Int)= 0.00529815 Iteration 7 RMS(Cart)= 0.00002939 RMS(Int)= 0.00531296 Iteration 8 RMS(Cart)= 0.00001204 RMS(Int)= 0.00531905 Iteration 9 RMS(Cart)= 0.00000494 RMS(Int)= 0.00532155 Iteration 10 RMS(Cart)= 0.00000202 RMS(Int)= 0.00532258 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00532300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033210 0.022659 0.015311 2 7 0 0.054771 0.328282 1.445365 3 6 0 1.176964 -0.122349 2.122424 4 8 0 2.314586 0.191083 1.855402 5 1 0 -0.686755 0.741108 -0.482453 6 1 0 0.959392 0.091925 -0.425471 7 1 0 -0.435073 -0.985527 -0.142408 8 1 0 0.932532 -0.592225 3.094637 9 6 0 -1.230896 0.111933 2.106708 10 1 0 -1.938625 0.870159 1.767223 11 1 0 -1.655962 -0.876790 1.888588 12 1 0 -1.118411 0.219742 3.185095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464991 0.000000 3 C 2.434229 1.385927 0.000000 4 O 2.987716 2.300807 1.209844 0.000000 5 H 1.091357 2.106364 3.317287 3.843975 0.000000 6 H 1.088276 2.091466 2.566129 2.654951 1.770448 7 H 1.096726 2.118269 2.910877 3.596704 1.777707 8 H 3.285268 2.082762 1.107127 2.014783 4.146739 9 C 2.411713 1.461890 2.419282 3.555258 2.719505 10 H 2.723611 2.090658 3.289093 4.307983 2.577766 11 H 2.636569 2.138984 2.940975 4.111776 3.029652 12 H 3.356192 2.101142 2.552458 3.681626 3.729485 6 7 8 9 10 6 H 0.000000 7 H 1.784814 0.000000 8 H 3.586077 3.536028 0.000000 9 C 3.348088 2.626076 2.480376 0.000000 10 H 3.716458 3.057929 3.484844 1.091346 0.000000 11 H 3.623997 2.372201 2.869814 1.098103 1.773826 12 H 4.167707 3.604428 2.207677 1.089584 1.762428 11 12 11 H 0.000000 12 H 1.781088 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9335894 4.0895962 2.9766737 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0263783745 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.90D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.022547 0.004507 0.008637 Rot= 0.999991 0.000352 0.002253 -0.003624 Ang= 0.49 deg. 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) = -248.578032610 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007705530 0.009733533 -0.003356268 2 7 -0.012243453 -0.021247475 -0.005744669 3 6 0.001645784 0.030610747 0.018522343 4 8 0.001527238 -0.015367239 -0.010902565 5 1 0.000084029 -0.000014729 0.000019097 6 1 0.000085664 0.000071361 -0.000579181 7 1 0.000057850 -0.000001090 -0.000134166 8 1 0.000432956 -0.003381431 -0.000998828 9 6 0.000780603 -0.000492094 0.002956731 10 1 0.000292382 0.000072744 -0.000126318 11 1 -0.000080120 -0.000021790 0.000095116 12 1 -0.000288464 0.000037462 0.000248707 ------------------------------------------------------------------- Cartesian Forces: Max 0.030610747 RMS 0.008271022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021390548 RMS 0.004313415 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00188 0.00262 0.01371 0.04496 0.06658 Eigenvalues --- 0.07425 0.07512 0.07747 0.13838 0.15082 Eigenvalues --- 0.15546 0.16021 0.16172 0.17049 0.17221 Eigenvalues --- 0.19591 0.20253 0.26992 0.32409 0.32803 Eigenvalues --- 0.33898 0.34270 0.34345 0.34816 0.35239 Eigenvalues --- 0.35769 0.38772 0.44363 0.877471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.23242497D-04 EMin= 1.87741041D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03325820 RMS(Int)= 0.00094542 Iteration 2 RMS(Cart)= 0.00085325 RMS(Int)= 0.00028258 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00028258 Iteration 1 RMS(Cart)= 0.00004214 RMS(Int)= 0.00002719 Iteration 2 RMS(Cart)= 0.00001714 RMS(Int)= 0.00003030 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00003305 Iteration 4 RMS(Cart)= 0.00000284 RMS(Int)= 0.00003436 Iteration 5 RMS(Cart)= 0.00000115 RMS(Int)= 0.00003492 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76843 0.00143 0.00000 0.00305 0.00305 2.77148 R2 2.06237 -0.00007 0.00000 -0.00011 -0.00011 2.06226 R3 2.05654 0.00032 0.00000 0.00046 0.00046 2.05700 R4 2.07251 -0.00000 0.00000 0.00043 0.00043 2.07295 R5 2.61902 0.00230 0.00000 0.01018 0.01018 2.62921 R6 2.76257 0.00088 0.00000 0.00299 0.00299 2.76556 R7 2.28627 -0.00014 0.00000 -0.00249 -0.00249 2.28378 R8 2.09217 0.00046 0.00000 0.00060 0.00060 2.09277 R9 2.06235 -0.00010 0.00000 -0.00020 -0.00020 2.06215 R10 2.07511 0.00003 0.00000 0.00072 0.00072 2.07583 R11 2.05902 0.00022 0.00000 -0.00004 -0.00004 2.05897 A1 1.92181 -0.00018 0.00000 -0.00195 -0.00195 1.91986 A2 1.90426 0.00066 0.00000 0.00220 0.00219 1.90645 A3 1.93281 0.00013 0.00000 0.00280 0.00279 1.93561 A4 1.89606 -0.00032 0.00000 -0.00243 -0.00243 1.89363 A5 1.89668 -0.00005 0.00000 -0.00031 -0.00031 1.89637 A6 1.91184 -0.00026 0.00000 -0.00041 -0.00042 1.91142 A7 2.04617 -0.00227 0.00000 -0.01543 -0.01541 2.03076 A8 1.93682 0.00886 0.00000 0.01883 0.01850 1.95533 A9 2.02971 -0.00372 0.00000 -0.02116 -0.02113 2.00858 A10 2.17647 0.00287 0.00000 0.00438 0.00333 2.17979 A11 1.96950 0.00190 0.00000 0.01130 0.01024 1.97974 A12 2.10757 0.00013 0.00000 0.00352 0.00245 2.11002 A13 1.90369 -0.00059 0.00000 -0.00262 -0.00262 1.90107 A14 1.96473 0.00019 0.00000 0.00276 0.00276 1.96749 A15 1.92016 0.00050 0.00000 0.00110 0.00110 1.92126 A16 1.88888 0.00013 0.00000 -0.00040 -0.00040 1.88848 A17 1.88187 -0.00004 0.00000 -0.00148 -0.00148 1.88039 A18 1.90249 -0.00020 0.00000 0.00042 0.00042 1.90291 D1 -2.72759 0.00090 0.00000 -0.03783 -0.03792 -2.76551 D2 1.16521 -0.00101 0.00000 -0.00912 -0.00903 1.15617 D3 -0.64816 0.00081 0.00000 -0.04063 -0.04072 -0.68888 D4 -3.03854 -0.00110 0.00000 -0.01192 -0.01184 -3.05038 D5 1.45746 0.00099 0.00000 -0.03797 -0.03806 1.41940 D6 -0.93293 -0.00092 0.00000 -0.00926 -0.00917 -0.94210 D7 1.04720 -0.02139 0.00000 0.00000 0.00000 1.04720 D8 -2.35332 -0.00039 0.00000 0.08277 0.08270 -2.27062 D9 -2.88512 -0.01404 0.00000 -0.01321 -0.01289 -2.89801 D10 -0.00244 0.00696 0.00000 0.06957 0.06980 0.06736 D11 -1.20627 0.00128 0.00000 0.01360 0.01352 -1.19275 D12 0.89052 0.00116 0.00000 0.01308 0.01300 0.90352 D13 3.01610 0.00138 0.00000 0.01631 0.01623 3.03233 D14 2.67883 -0.00121 0.00000 0.03956 0.03963 2.71847 D15 -1.50756 -0.00133 0.00000 0.03904 0.03911 -1.46844 D16 0.61802 -0.00111 0.00000 0.04227 0.04235 0.66037 Item Value Threshold Converged? Maximum Force 0.003689 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.115495 0.001800 NO RMS Displacement 0.033248 0.001200 NO Predicted change in Energy=-4.136505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025346 0.026195 0.011186 2 7 0 0.045364 0.348450 1.440199 3 6 0 1.165240 -0.115327 2.123242 4 8 0 2.307164 0.179522 1.859406 5 1 0 -0.695475 0.722533 -0.495742 6 1 0 0.966556 0.120461 -0.427126 7 1 0 -0.398224 -0.994011 -0.141957 8 1 0 0.918622 -0.653342 3.059272 9 6 0 -1.232075 0.122875 2.117704 10 1 0 -1.956096 0.857587 1.761614 11 1 0 -1.640360 -0.879655 1.930877 12 1 0 -1.116054 0.264713 3.191745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466604 0.000000 3 C 2.428642 1.391315 0.000000 4 O 2.979938 2.306515 1.208526 0.000000 5 H 1.091299 2.106335 3.320142 3.854533 0.000000 6 H 1.088519 2.094631 2.568939 2.651216 1.769052 7 H 1.096956 2.121836 2.889226 3.563952 1.777651 8 H 3.262465 2.094651 1.107445 2.015289 4.139622 9 C 2.429600 1.463471 2.409126 3.549104 2.734526 10 H 2.735508 2.090065 3.289388 4.317953 2.589027 11 H 2.667217 2.142585 2.914205 4.087775 3.057498 12 H 3.370829 2.103287 2.547633 3.674344 3.739525 6 7 8 9 10 6 H 0.000000 7 H 1.784935 0.000000 8 H 3.571560 3.478219 0.000000 9 C 3.363056 2.654959 2.472763 0.000000 10 H 3.725028 3.078792 3.497260 1.091242 0.000000 11 H 3.654644 2.419219 2.805865 1.098484 1.773795 12 H 4.177835 3.635002 2.236131 1.089561 1.761376 11 12 11 H 0.000000 12 H 1.781646 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8323551 4.1099860 2.9808672 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.9177592315 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.93D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.004022 0.008141 0.001054 Rot= 0.999998 0.000233 0.000511 0.001818 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.578446133 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005456296 0.009698669 -0.002518326 2 7 -0.007487107 -0.020095120 -0.000936724 3 6 0.001468398 0.022448528 0.012816310 4 8 0.000648033 -0.011847446 -0.009425109 5 1 -0.000018253 -0.000008883 0.000087594 6 1 -0.000001976 -0.000029488 0.000050006 7 1 0.000018498 -0.000045660 -0.000029721 8 1 -0.000079475 -0.000154190 0.000055130 9 6 -0.000151021 0.000081033 -0.000065172 10 1 0.000044071 -0.000023434 -0.000040942 11 1 0.000040153 -0.000024068 0.000026734 12 1 0.000062382 0.000000060 -0.000019780 ------------------------------------------------------------------- Cartesian Forces: Max 0.022448528 RMS 0.006435542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016805464 RMS 0.003253237 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.14D-04 DEPred=-4.14D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.7728D-01 4.6043D-01 Trust test= 1.00D+00 RLast= 1.53D-01 DXMaxT set to 5.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00262 0.01398 0.04340 0.06661 Eigenvalues --- 0.07406 0.07508 0.07754 0.13840 0.15085 Eigenvalues --- 0.15527 0.16009 0.16172 0.17008 0.17217 Eigenvalues --- 0.19373 0.20276 0.26966 0.32420 0.32798 Eigenvalues --- 0.33896 0.34270 0.34345 0.34816 0.35239 Eigenvalues --- 0.35791 0.38768 0.44408 0.877801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.49919792D-06 EMin= 1.88085327D-03 Quartic linear search produced a step of 0.03143. Iteration 1 RMS(Cart)= 0.00818444 RMS(Int)= 0.00004898 Iteration 2 RMS(Cart)= 0.00005001 RMS(Int)= 0.00000925 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000925 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77148 -0.00003 0.00010 -0.00005 0.00005 2.77152 R2 2.06226 -0.00003 -0.00000 -0.00021 -0.00022 2.06204 R3 2.05700 -0.00002 0.00001 -0.00010 -0.00009 2.05691 R4 2.07295 0.00004 0.00001 0.00020 0.00021 2.07316 R5 2.62921 -0.00015 0.00032 -0.00044 -0.00012 2.62908 R6 2.76556 -0.00005 0.00009 -0.00007 0.00003 2.76559 R7 2.28378 -0.00022 -0.00008 -0.00024 -0.00032 2.28347 R8 2.09277 0.00014 0.00002 0.00043 0.00045 2.09321 R9 2.06215 -0.00003 -0.00001 -0.00025 -0.00026 2.06189 R10 2.07583 0.00000 0.00002 0.00015 0.00017 2.07600 R11 2.05897 -0.00001 -0.00000 -0.00006 -0.00007 2.05891 A1 1.91986 -0.00010 -0.00006 -0.00114 -0.00120 1.91866 A2 1.90645 -0.00004 0.00007 -0.00014 -0.00007 1.90638 A3 1.93561 0.00006 0.00009 0.00055 0.00064 1.93625 A4 1.89363 0.00008 -0.00008 0.00090 0.00083 1.89446 A5 1.89637 0.00003 -0.00001 0.00027 0.00026 1.89664 A6 1.91142 -0.00002 -0.00001 -0.00044 -0.00045 1.91097 A7 2.03076 -0.00095 -0.00048 -0.00025 -0.00074 2.03002 A8 1.95533 0.00466 0.00058 -0.00122 -0.00065 1.95468 A9 2.00858 -0.00085 -0.00066 0.00011 -0.00055 2.00803 A10 2.17979 0.00070 0.00010 -0.00023 -0.00016 2.17963 A11 1.97974 0.00070 0.00032 -0.00026 0.00003 1.97977 A12 2.11002 0.00080 0.00008 0.00063 0.00068 2.11069 A13 1.90107 -0.00004 -0.00008 -0.00078 -0.00086 1.90021 A14 1.96749 -0.00001 0.00009 0.00045 0.00054 1.96803 A15 1.92126 -0.00008 0.00003 -0.00053 -0.00049 1.92077 A16 1.88848 0.00004 -0.00001 0.00027 0.00026 1.88874 A17 1.88039 0.00007 -0.00005 0.00053 0.00049 1.88088 A18 1.90291 0.00003 0.00001 0.00007 0.00009 1.90299 D1 -2.76551 0.00141 -0.00119 -0.00632 -0.00752 -2.77303 D2 1.15617 -0.00143 -0.00028 -0.00487 -0.00515 1.15102 D3 -0.68888 0.00142 -0.00128 -0.00599 -0.00727 -0.69615 D4 -3.05038 -0.00143 -0.00037 -0.00454 -0.00491 -3.05529 D5 1.41940 0.00141 -0.00120 -0.00628 -0.00748 1.41192 D6 -0.94210 -0.00144 -0.00029 -0.00483 -0.00511 -0.94722 D7 1.04720 -0.01681 0.00000 0.00000 -0.00000 1.04720 D8 -2.27062 -0.00263 0.00260 0.00101 0.00361 -2.26701 D9 -2.89801 -0.01145 -0.00041 -0.00209 -0.00248 -2.90049 D10 0.06736 0.00272 0.00219 -0.00108 0.00112 0.06849 D11 -1.19275 0.00138 0.00042 0.01474 0.01516 -1.17759 D12 0.90352 0.00140 0.00041 0.01483 0.01524 0.91876 D13 3.03233 0.00136 0.00051 0.01486 0.01537 3.04770 D14 2.71847 -0.00134 0.00125 0.01633 0.01758 2.73605 D15 -1.46844 -0.00132 0.00123 0.01643 0.01766 -1.45079 D16 0.66037 -0.00135 0.00133 0.01645 0.01779 0.67815 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.028036 0.001800 NO RMS Displacement 0.008184 0.001200 NO Predicted change in Energy=-1.071929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025281 0.028759 0.011742 2 7 0 0.046117 0.349494 1.441087 3 6 0 1.164799 -0.118600 2.123006 4 8 0 2.307294 0.173118 1.858929 5 1 0 -0.699356 0.723333 -0.492119 6 1 0 0.965586 0.127708 -0.427760 7 1 0 -0.393931 -0.992881 -0.142881 8 1 0 0.916730 -0.660314 3.056797 9 6 0 -1.231635 0.123746 2.117975 10 1 0 -1.958719 0.849666 1.750687 11 1 0 -1.633371 -0.883578 1.942561 12 1 0 -1.118919 0.279549 3.190396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466628 0.000000 3 C 2.428054 1.391249 0.000000 4 O 2.978901 2.306214 1.208359 0.000000 5 H 1.091186 2.105415 3.320061 3.856178 0.000000 6 H 1.088472 2.094565 2.570362 2.651639 1.769448 7 H 1.097068 2.122397 2.885871 3.558570 1.777819 8 H 3.261069 2.094802 1.107681 2.015730 4.137755 9 C 2.429100 1.463486 2.408663 3.548741 2.730460 10 H 2.726903 2.089352 3.291280 4.320683 2.575292 11 H 2.673270 2.143041 2.906460 4.080741 3.063040 12 H 3.370872 2.102922 2.552099 3.677373 3.732813 6 7 8 9 10 6 H 0.000000 7 H 1.784703 0.000000 8 H 3.572884 3.473669 0.000000 9 C 3.362821 2.657080 2.472168 0.000000 10 H 3.717313 3.070690 3.500596 1.091105 0.000000 11 H 3.660014 2.428420 2.791843 1.098574 1.773923 12 H 4.178429 3.640799 2.246120 1.089526 1.761551 11 12 11 H 0.000000 12 H 1.781746 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8356984 4.1110976 2.9821173 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.9364000670 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.92D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000336 0.001876 0.000166 Rot= 1.000000 -0.000459 -0.000061 0.000802 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.578447213 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005483554 0.009586966 -0.002472667 2 7 -0.007583228 -0.019929652 -0.001032191 3 6 0.001363978 0.021994682 0.012778203 4 8 0.000787832 -0.011676877 -0.009329297 5 1 0.000005792 -0.000000499 -0.000018624 6 1 -0.000002185 -0.000009041 0.000000817 7 1 -0.000005964 0.000005509 0.000001529 8 1 -0.000008362 0.000005138 0.000039155 9 6 -0.000062009 0.000022251 0.000033975 10 1 -0.000005202 0.000001968 0.000006126 11 1 0.000022127 0.000017256 -0.000012582 12 1 0.000003667 -0.000017700 0.000005555 ------------------------------------------------------------------- Cartesian Forces: Max 0.021994682 RMS 0.006361296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016648867 RMS 0.003221764 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 11 out of 61 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 DE= -1.08D-06 DEPred=-1.07D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 8.7728D-01 1.3092D-01 Trust test= 1.01D+00 RLast= 4.36D-02 DXMaxT set to 5.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00193 0.00258 0.01381 0.04291 0.06648 Eigenvalues --- 0.07404 0.07511 0.07760 0.13795 0.15077 Eigenvalues --- 0.15713 0.15988 0.16191 0.17005 0.17217 Eigenvalues --- 0.19397 0.20303 0.26950 0.32355 0.32898 Eigenvalues --- 0.33894 0.34272 0.34348 0.34816 0.35244 Eigenvalues --- 0.35970 0.38759 0.44379 0.874441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.08953987D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65160 0.34840 Iteration 1 RMS(Cart)= 0.00284027 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77152 0.00006 -0.00002 0.00009 0.00007 2.77160 R2 2.06204 0.00000 0.00007 -0.00003 0.00004 2.06208 R3 2.05691 -0.00000 0.00003 -0.00003 0.00000 2.05692 R4 2.07316 -0.00000 -0.00007 0.00004 -0.00004 2.07312 R5 2.62908 -0.00004 0.00004 -0.00022 -0.00018 2.62890 R6 2.76559 0.00005 -0.00001 0.00002 0.00001 2.76560 R7 2.28347 -0.00004 0.00011 -0.00011 0.00000 2.28347 R8 2.09321 0.00003 -0.00016 0.00024 0.00009 2.09330 R9 2.06189 0.00000 0.00009 -0.00004 0.00005 2.06194 R10 2.07600 -0.00002 -0.00006 -0.00003 -0.00009 2.07591 R11 2.05891 0.00000 0.00002 -0.00001 0.00002 2.05892 A1 1.91866 0.00003 0.00042 -0.00005 0.00037 1.91903 A2 1.90638 -0.00000 0.00003 -0.00012 -0.00009 1.90628 A3 1.93625 -0.00001 -0.00022 0.00002 -0.00021 1.93604 A4 1.89446 -0.00001 -0.00029 0.00021 -0.00008 1.89438 A5 1.89664 -0.00001 -0.00009 0.00005 -0.00005 1.89659 A6 1.91097 -0.00000 0.00016 -0.00010 0.00006 1.91103 A7 2.03002 -0.00093 0.00026 0.00022 0.00048 2.03050 A8 1.95468 0.00471 0.00023 0.00003 0.00025 1.95493 A9 2.00803 -0.00092 0.00019 0.00031 0.00050 2.00853 A10 2.17963 0.00072 0.00006 0.00006 0.00011 2.17974 A11 1.97977 0.00069 -0.00001 -0.00011 -0.00012 1.97965 A12 2.11069 0.00070 -0.00024 0.00012 -0.00012 2.11058 A13 1.90021 0.00002 0.00030 0.00000 0.00030 1.90051 A14 1.96803 -0.00004 -0.00019 -0.00020 -0.00039 1.96764 A15 1.92077 0.00001 0.00017 -0.00017 0.00000 1.92077 A16 1.88874 0.00001 -0.00009 0.00015 0.00006 1.88880 A17 1.88088 0.00000 -0.00017 0.00028 0.00011 1.88098 A18 1.90299 0.00001 -0.00003 -0.00003 -0.00006 1.90294 D1 -2.77303 0.00141 0.00262 0.00111 0.00373 -2.76929 D2 1.15102 -0.00139 0.00180 0.00036 0.00216 1.15318 D3 -0.69615 0.00141 0.00253 0.00126 0.00380 -0.69235 D4 -3.05529 -0.00139 0.00171 0.00051 0.00222 -3.05307 D5 1.41192 0.00141 0.00260 0.00108 0.00368 1.41560 D6 -0.94722 -0.00140 0.00178 0.00032 0.00211 -0.94511 D7 1.04720 -0.01665 0.00000 0.00000 0.00000 1.04720 D8 -2.26701 -0.00276 -0.00126 0.00045 -0.00081 -2.26782 D9 -2.90049 -0.01128 0.00087 0.00064 0.00151 -2.89898 D10 0.06849 0.00261 -0.00039 0.00110 0.00070 0.06919 D11 -1.17759 0.00136 -0.00528 0.00074 -0.00454 -1.18214 D12 0.91876 0.00135 -0.00531 0.00080 -0.00451 0.91425 D13 3.04770 0.00134 -0.00535 0.00050 -0.00485 3.04285 D14 2.73605 -0.00136 -0.00612 0.00004 -0.00609 2.72996 D15 -1.45079 -0.00136 -0.00615 0.00010 -0.00605 -1.45684 D16 0.67815 -0.00138 -0.00620 -0.00020 -0.00640 0.67176 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.009240 0.001800 NO RMS Displacement 0.002841 0.001200 NO Predicted change in Energy=-2.989026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025380 0.027853 0.011505 2 7 0 0.045852 0.348830 1.440844 3 6 0 1.165044 -0.117274 2.123093 4 8 0 2.307184 0.176055 1.859252 5 1 0 -0.697571 0.723589 -0.493316 6 1 0 0.966022 0.124478 -0.427315 7 1 0 -0.396132 -0.993047 -0.142836 8 1 0 0.917529 -0.658366 3.057445 9 6 0 -1.231868 0.123416 2.117915 10 1 0 -1.957863 0.852213 1.754111 11 1 0 -1.635623 -0.882406 1.938860 12 1 0 -1.117878 0.274659 3.190863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466667 0.000000 3 C 2.428369 1.391154 0.000000 4 O 2.979427 2.306196 1.208362 0.000000 5 H 1.091208 2.105730 3.319937 3.855246 0.000000 6 H 1.088474 2.094532 2.569560 2.651370 1.769415 7 H 1.097048 2.122270 2.887678 3.561330 1.777791 8 H 3.261553 2.094675 1.107726 2.015705 4.138388 9 C 2.429344 1.463491 2.408972 3.548882 2.732071 10 H 2.729604 2.089594 3.290684 4.319592 2.579886 11 H 2.671358 2.142736 2.909141 4.083185 3.061804 12 H 3.370873 2.102934 2.550583 3.676133 3.735153 6 7 8 9 10 6 H 0.000000 7 H 1.784727 0.000000 8 H 3.571939 3.475560 0.000000 9 C 3.362873 2.656302 2.472611 0.000000 10 H 3.719855 3.072848 3.499773 1.091132 0.000000 11 H 3.658026 2.425292 2.796428 1.098524 1.773943 12 H 4.178086 3.638894 2.243037 1.089535 1.761647 11 12 11 H 0.000000 12 H 1.781677 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8343760 4.1106087 2.9816158 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.9303959709 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.92D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000148 -0.000682 0.000008 Rot= 1.000000 0.000178 0.000029 -0.000359 Ang= 0.05 deg. 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) = -248.578447510 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005489260 0.009608712 -0.002431205 2 7 -0.007613320 -0.019916389 -0.001088774 3 6 0.001305230 0.022030170 0.012879629 4 8 0.000828735 -0.011711426 -0.009375120 5 1 -0.000000521 -0.000000394 -0.000000007 6 1 -0.000001389 -0.000000440 -0.000000851 7 1 -0.000000179 -0.000001170 0.000001832 8 1 -0.000002710 -0.000001124 0.000007666 9 6 -0.000010824 -0.000007289 0.000007929 10 1 0.000005324 -0.000000666 -0.000000855 11 1 0.000000507 0.000000231 0.000001086 12 1 -0.000000111 -0.000000215 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.022030170 RMS 0.006374504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016697338 RMS 0.003231368 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 11 out of 61 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= -2.97D-07 DEPred=-2.99D-07 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.55D-02 DXMaxT set to 5.22D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00192 0.00261 0.01418 0.04278 0.06630 Eigenvalues --- 0.07406 0.07514 0.07759 0.13741 0.15060 Eigenvalues --- 0.15722 0.15992 0.16189 0.16993 0.17280 Eigenvalues --- 0.19448 0.20354 0.26904 0.32142 0.32885 Eigenvalues --- 0.33892 0.34268 0.34358 0.34812 0.35211 Eigenvalues --- 0.36034 0.38794 0.44245 0.868391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.72094006D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88315 0.07892 0.03792 Iteration 1 RMS(Cart)= 0.00006631 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77160 -0.00000 -0.00001 0.00002 0.00001 2.77161 R2 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R3 2.05692 -0.00000 0.00000 -0.00001 -0.00000 2.05691 R4 2.07312 0.00000 -0.00000 0.00000 0.00000 2.07312 R5 2.62890 -0.00002 0.00003 -0.00006 -0.00003 2.62887 R6 2.76560 0.00001 -0.00000 0.00004 0.00004 2.76563 R7 2.28347 -0.00001 0.00001 -0.00002 -0.00001 2.28346 R8 2.09330 0.00001 -0.00003 0.00005 0.00003 2.09332 R9 2.06194 -0.00000 0.00000 -0.00002 -0.00001 2.06193 R10 2.07591 -0.00000 0.00000 -0.00001 -0.00000 2.07591 R11 2.05892 -0.00000 0.00000 -0.00000 -0.00000 2.05892 A1 1.91903 -0.00000 0.00000 -0.00002 -0.00001 1.91901 A2 1.90628 0.00000 0.00001 -0.00000 0.00001 1.90629 A3 1.93604 -0.00000 -0.00000 -0.00001 -0.00001 1.93603 A4 1.89438 -0.00000 -0.00002 0.00003 0.00001 1.89438 A5 1.89659 0.00000 -0.00000 0.00001 0.00001 1.89659 A6 1.91103 0.00000 0.00001 -0.00001 0.00000 1.91103 A7 2.03050 -0.00094 -0.00003 -0.00002 -0.00005 2.03046 A8 1.95493 0.00471 -0.00000 -0.00002 -0.00003 1.95490 A9 2.00853 -0.00093 -0.00004 -0.00001 -0.00005 2.00848 A10 2.17974 0.00071 -0.00001 0.00002 0.00001 2.17975 A11 1.97965 0.00071 0.00001 -0.00002 -0.00001 1.97964 A12 2.11058 0.00072 -0.00001 0.00001 -0.00000 2.11057 A13 1.90051 -0.00001 -0.00000 -0.00003 -0.00003 1.90047 A14 1.96764 0.00000 0.00003 -0.00002 0.00000 1.96764 A15 1.92077 0.00000 0.00002 -0.00002 -0.00000 1.92077 A16 1.88880 0.00000 -0.00002 0.00004 0.00002 1.88882 A17 1.88098 0.00000 -0.00003 0.00004 0.00001 1.88099 A18 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 D1 -2.76929 0.00140 -0.00015 0.00000 -0.00015 -2.76945 D2 1.15318 -0.00140 -0.00006 0.00006 0.00000 1.15318 D3 -0.69235 0.00140 -0.00017 0.00002 -0.00015 -0.69250 D4 -3.05307 -0.00140 -0.00007 0.00008 0.00001 -3.05306 D5 1.41560 0.00140 -0.00015 0.00000 -0.00014 1.41546 D6 -0.94511 -0.00140 -0.00005 0.00006 0.00001 -0.94510 D7 1.04720 -0.01670 -0.00000 0.00000 0.00000 1.04720 D8 -2.26782 -0.00274 -0.00004 0.00001 -0.00003 -2.26785 D9 -2.89898 -0.01134 -0.00008 -0.00008 -0.00015 -2.89913 D10 0.06919 0.00262 -0.00012 -0.00006 -0.00018 0.06901 D11 -1.18214 0.00135 -0.00004 -0.00002 -0.00007 -1.18220 D12 0.91425 0.00135 -0.00005 -0.00001 -0.00006 0.91419 D13 3.04285 0.00135 -0.00002 -0.00004 -0.00006 3.04279 D14 2.72996 -0.00135 0.00004 0.00004 0.00009 2.73005 D15 -1.45684 -0.00136 0.00004 0.00005 0.00009 -1.45675 D16 0.67176 -0.00135 0.00007 0.00002 0.00010 0.67185 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.116501D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4667 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0885 -DE/DX = 0.0 ! ! R4 R(1,7) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4635 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2084 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1077 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0985 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0895 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.9522 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.2219 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.927 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.5397 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.6665 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4938 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3393 -DE/DX = -0.0009 ! ! A8 A(1,2,9) 112.0092 -DE/DX = 0.0047 ! ! A9 A(3,2,9) 115.0805 -DE/DX = -0.0009 ! ! A10 A(2,3,4) 124.89 -DE/DX = 0.0007 ! ! A11 A(2,3,8) 113.4258 -DE/DX = 0.0007 ! ! A12 A(4,3,8) 120.9271 -DE/DX = 0.0007 ! ! A13 A(2,9,10) 108.8911 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.7373 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.0521 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2201 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.7724 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0303 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -158.6689 -DE/DX = 0.0014 ! ! D2 D(5,1,2,9) 66.0721 -DE/DX = -0.0014 ! ! D3 D(6,1,2,3) -39.6688 -DE/DX = 0.0014 ! ! D4 D(6,1,2,9) -174.9278 -DE/DX = -0.0014 ! ! D5 D(7,1,2,3) 81.1082 -DE/DX = 0.0014 ! ! D6 D(7,1,2,9) -54.1508 -DE/DX = -0.0014 ! ! D7 D(1,2,3,4) 59.9999 -DE/DX = -0.0167 ! ! D8 D(1,2,3,8) -129.9364 -DE/DX = -0.0027 ! ! D9 D(9,2,3,4) -166.0994 -DE/DX = -0.0113 ! ! D10 D(9,2,3,8) 3.9643 -DE/DX = 0.0026 ! ! D11 D(1,2,9,10) -67.7314 -DE/DX = 0.0014 ! ! D12 D(1,2,9,11) 52.3827 -DE/DX = 0.0014 ! ! D13 D(1,2,9,12) 174.3422 -DE/DX = 0.0014 ! ! D14 D(3,2,9,10) 156.4151 -DE/DX = -0.0014 ! ! D15 D(3,2,9,11) -83.4708 -DE/DX = -0.0014 ! ! D16 D(3,2,9,12) 38.4887 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01543941 RMS(Int)= 0.00995897 Iteration 2 RMS(Cart)= 0.00026600 RMS(Int)= 0.00995586 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00995586 Iteration 1 RMS(Cart)= 0.00630312 RMS(Int)= 0.00405150 Iteration 2 RMS(Cart)= 0.00257096 RMS(Int)= 0.00451372 Iteration 3 RMS(Cart)= 0.00104770 RMS(Int)= 0.00492523 Iteration 4 RMS(Cart)= 0.00042681 RMS(Int)= 0.00512022 Iteration 5 RMS(Cart)= 0.00017385 RMS(Int)= 0.00520355 Iteration 6 RMS(Cart)= 0.00007081 RMS(Int)= 0.00523810 Iteration 7 RMS(Cart)= 0.00002884 RMS(Int)= 0.00525227 Iteration 8 RMS(Cart)= 0.00001175 RMS(Int)= 0.00525806 Iteration 9 RMS(Cart)= 0.00000478 RMS(Int)= 0.00526042 Iteration 10 RMS(Cart)= 0.00000195 RMS(Int)= 0.00526138 Iteration 11 RMS(Cart)= 0.00000079 RMS(Int)= 0.00526177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037504 0.023911 0.016387 2 7 0 0.061689 0.352440 1.442366 3 6 0 1.177102 -0.131380 2.118429 4 8 0 2.313995 0.217579 1.903463 5 1 0 -0.708016 0.726087 -0.481710 6 1 0 0.947841 0.103799 -0.439165 7 1 0 -0.425120 -0.992537 -0.125509 8 1 0 0.919945 -0.672529 3.050160 9 6 0 -1.222503 0.124983 2.106435 10 1 0 -1.942770 0.860020 1.743811 11 1 0 -1.628334 -0.877531 1.913998 12 1 0 -1.117008 0.265157 3.181756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466692 0.000000 3 C 2.432687 1.391147 0.000000 4 O 3.021276 2.302972 1.208515 0.000000 5 H 1.091210 2.105736 3.324101 3.883321 0.000000 6 H 1.088491 2.094575 2.578596 2.714263 1.769439 7 H 1.097063 2.122305 2.888592 3.617161 1.777802 8 H 3.256611 2.090973 1.107743 2.012606 4.132855 9 C 2.404732 1.463514 2.413290 3.543528 2.706384 10 H 2.704276 2.089584 3.294968 4.307930 2.548627 11 H 2.635197 2.142766 2.910155 4.091617 3.026218 12 H 3.353072 2.102956 2.559462 3.661704 3.714932 6 7 8 9 10 6 H 0.000000 7 H 1.784755 0.000000 8 H 3.574751 3.463593 0.000000 9 C 3.345283 2.620352 2.473201 0.000000 10 H 3.700389 3.038023 3.500055 1.091128 0.000000 11 H 3.624508 2.370767 2.797609 1.098528 1.773955 12 H 4.171415 3.605344 2.246274 1.089539 1.761656 11 12 11 H 0.000000 12 H 1.781685 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9154753 4.0716157 2.9795650 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.9081048743 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.81D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.024017 0.004642 0.009173 Rot= 0.999991 0.000295 0.002482 -0.003416 Ang= 0.49 deg. 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) = -248.575039874 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008249473 0.009668243 -0.003658695 2 7 -0.012692222 -0.020623833 -0.006288433 3 6 0.000896724 0.029323477 0.020615563 4 8 0.002026126 -0.014745888 -0.012077228 5 1 0.000077244 -0.000013771 0.000042676 6 1 0.000081118 0.000038449 -0.000605397 7 1 0.000072344 -0.000009708 -0.000160091 8 1 0.000541660 -0.003375433 -0.001260333 9 6 0.000810313 -0.000334252 0.003160337 10 1 0.000288490 0.000071193 -0.000125662 11 1 -0.000047871 -0.000025603 0.000094910 12 1 -0.000303400 0.000027126 0.000262353 ------------------------------------------------------------------- Cartesian Forces: Max 0.029323477 RMS 0.008297748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021914987 RMS 0.004413861 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.00260 0.01438 0.04330 0.06629 Eigenvalues --- 0.07406 0.07514 0.07759 0.13739 0.15050 Eigenvalues --- 0.15714 0.15986 0.16182 0.16975 0.17242 Eigenvalues --- 0.19269 0.20125 0.26925 0.32144 0.32885 Eigenvalues --- 0.33891 0.34268 0.34358 0.34812 0.35211 Eigenvalues --- 0.36034 0.38792 0.44244 0.868381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.93993678D-04 EMin= 1.92517067D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03608017 RMS(Int)= 0.00108831 Iteration 2 RMS(Cart)= 0.00096448 RMS(Int)= 0.00031120 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00031120 Iteration 1 RMS(Cart)= 0.00004406 RMS(Int)= 0.00002767 Iteration 2 RMS(Cart)= 0.00001781 RMS(Int)= 0.00003082 Iteration 3 RMS(Cart)= 0.00000720 RMS(Int)= 0.00003360 Iteration 4 RMS(Cart)= 0.00000291 RMS(Int)= 0.00003491 Iteration 5 RMS(Cart)= 0.00000118 RMS(Int)= 0.00003546 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77165 0.00152 0.00000 0.00314 0.00314 2.77479 R2 2.06209 -0.00008 0.00000 -0.00027 -0.00027 2.06182 R3 2.05695 0.00033 0.00000 0.00040 0.00040 2.05735 R4 2.07315 0.00000 0.00000 0.00063 0.00063 2.07378 R5 2.62889 0.00242 0.00000 0.01053 0.01053 2.63941 R6 2.76564 0.00092 0.00000 0.00268 0.00268 2.76832 R7 2.28376 -0.00020 0.00000 -0.00287 -0.00287 2.28089 R8 2.09333 0.00046 0.00000 0.00099 0.00099 2.09432 R9 2.06193 -0.00010 0.00000 -0.00024 -0.00024 2.06169 R10 2.07592 0.00002 0.00000 0.00077 0.00077 2.07669 R11 2.05893 0.00023 0.00000 -0.00004 -0.00004 2.05889 A1 1.91900 -0.00022 0.00000 -0.00269 -0.00269 1.91631 A2 1.90629 0.00070 0.00000 0.00179 0.00179 1.90808 A3 1.93604 0.00016 0.00000 0.00345 0.00345 1.93949 A4 1.89439 -0.00031 0.00000 -0.00155 -0.00155 1.89283 A5 1.89658 -0.00005 0.00000 -0.00012 -0.00012 1.89647 A6 1.91103 -0.00030 0.00000 -0.00100 -0.00100 1.91003 A7 2.03623 -0.00235 0.00000 -0.01629 -0.01624 2.01999 A8 1.92516 0.00940 0.00000 0.02081 0.02049 1.94566 A9 2.01417 -0.00384 0.00000 -0.02169 -0.02164 1.99253 A10 2.17415 0.00290 0.00000 0.00426 0.00309 2.17724 A11 1.97417 0.00198 0.00000 0.01177 0.01060 1.98477 A12 2.10489 0.00013 0.00000 0.00431 0.00313 2.10801 A13 1.90047 -0.00057 0.00000 -0.00238 -0.00238 1.89809 A14 1.96764 0.00014 0.00000 0.00235 0.00235 1.96999 A15 1.92077 0.00052 0.00000 0.00042 0.00041 1.92118 A16 1.88882 0.00014 0.00000 -0.00005 -0.00005 1.88877 A17 1.88100 -0.00004 0.00000 -0.00075 -0.00075 1.88024 A18 1.90294 -0.00021 0.00000 0.00028 0.00027 1.90321 D1 -2.77826 0.00085 0.00000 -0.03718 -0.03727 -2.81553 D2 1.16198 -0.00098 0.00000 -0.01026 -0.01017 1.15181 D3 -0.70131 0.00077 0.00000 -0.03960 -0.03969 -0.74100 D4 -3.04425 -0.00106 0.00000 -0.01268 -0.01260 -3.05685 D5 1.40666 0.00095 0.00000 -0.03749 -0.03757 1.36909 D6 -0.93628 -0.00088 0.00000 -0.01056 -0.01047 -0.94676 D7 1.15192 -0.02191 0.00000 0.00000 0.00000 1.15192 D8 -2.25026 -0.00059 0.00000 0.08742 0.08735 -2.16291 D9 -2.82845 -0.01403 0.00000 -0.00914 -0.00884 -2.83728 D10 0.05256 0.00730 0.00000 0.07827 0.07852 0.13108 D11 -1.19072 0.00126 0.00000 0.01879 0.01871 -1.17201 D12 0.90566 0.00114 0.00000 0.01860 0.01852 0.92418 D13 3.03426 0.00135 0.00000 0.02088 0.02080 3.05506 D14 2.73857 -0.00117 0.00000 0.04300 0.04309 2.78166 D15 -1.44823 -0.00130 0.00000 0.04281 0.04289 -1.40533 D16 0.68038 -0.00109 0.00000 0.04509 0.04517 0.72555 Item Value Threshold Converged? Maximum Force 0.003875 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.121686 0.001800 NO RMS Displacement 0.036047 0.001200 NO Predicted change in Energy=-4.511840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028931 0.027423 0.012261 2 7 0 0.051276 0.371834 1.437395 3 6 0 1.164016 -0.125135 2.119780 4 8 0 2.305141 0.206739 1.908751 5 1 0 -0.715705 0.707369 -0.494140 6 1 0 0.955895 0.132552 -0.439781 7 1 0 -0.386625 -1.000704 -0.126635 8 1 0 0.906159 -0.736922 3.007182 9 6 0 -1.224153 0.136791 2.118619 10 1 0 -1.961388 0.844573 1.736767 11 1 0 -1.610858 -0.879916 1.962329 12 1 0 -1.115511 0.315396 3.187893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468353 0.000000 3 C 2.426527 1.396717 0.000000 4 O 3.012760 2.308536 1.206996 0.000000 5 H 1.091067 2.105154 3.325506 3.892303 0.000000 6 H 1.088704 2.097471 2.580905 2.709534 1.768506 7 H 1.097397 2.126455 2.866616 3.584176 1.777882 8 H 3.229268 2.103425 1.108267 2.013504 4.120155 9 C 2.424307 1.464934 2.402490 3.536220 2.722240 10 H 2.715887 2.089000 3.294720 4.317369 2.558808 11 H 2.669930 2.145955 2.880002 4.064325 3.058597 12 H 3.368712 2.104476 2.555616 3.653610 3.724360 6 7 8 9 10 6 H 0.000000 7 H 1.784570 0.000000 8 H 3.555280 3.400248 0.000000 9 C 3.361256 2.652643 2.468026 0.000000 10 H 3.708756 3.058953 3.512536 1.091000 0.000000 11 H 3.658340 2.424275 2.729018 1.098936 1.774151 12 H 4.181408 3.639985 2.286303 1.089518 1.761052 11 12 11 H 0.000000 12 H 1.782175 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8039118 4.0948737 2.9848938 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.8048860007 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.81D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.004329 0.008261 0.001755 Rot= 0.999998 0.000210 0.000645 0.001783 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.575492601 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005863967 0.009341630 -0.002502516 2 7 -0.007821901 -0.019199330 -0.001238622 3 6 0.000862115 0.021031671 0.013979444 4 8 0.001231783 -0.011123316 -0.010206347 5 1 -0.000029379 0.000007336 0.000031907 6 1 -0.000000652 0.000017362 -0.000008232 7 1 -0.000004096 -0.000013539 -0.000027248 8 1 -0.000059234 -0.000139348 -0.000008903 9 6 -0.000073826 0.000101916 -0.000055183 10 1 0.000011960 -0.000023043 -0.000013877 11 1 0.000020849 -0.000014344 0.000032773 12 1 -0.000001586 0.000013005 0.000016804 ------------------------------------------------------------------- Cartesian Forces: Max 0.021031671 RMS 0.006296400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016911876 RMS 0.003266486 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-04 DEPred=-4.51D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.7728D-01 4.9243D-01 Trust test= 1.00D+00 RLast= 1.64D-01 DXMaxT set to 5.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00260 0.01469 0.04188 0.06620 Eigenvalues --- 0.07388 0.07512 0.07767 0.13736 0.15050 Eigenvalues --- 0.15699 0.15978 0.16181 0.16923 0.17240 Eigenvalues --- 0.19012 0.20157 0.26883 0.32135 0.32897 Eigenvalues --- 0.33893 0.34269 0.34358 0.34812 0.35211 Eigenvalues --- 0.36047 0.38792 0.44251 0.868481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.56353503D-06 EMin= 1.92711869D-03 Quartic linear search produced a step of 0.04025. Iteration 1 RMS(Cart)= 0.00877025 RMS(Int)= 0.00005352 Iteration 2 RMS(Cart)= 0.00005399 RMS(Int)= 0.00001297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001297 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77479 -0.00008 0.00013 -0.00017 -0.00005 2.77474 R2 2.06182 0.00001 -0.00001 -0.00003 -0.00004 2.06177 R3 2.05735 0.00000 0.00002 -0.00003 -0.00001 2.05734 R4 2.07378 0.00002 0.00003 0.00011 0.00013 2.07392 R5 2.63941 -0.00002 0.00042 -0.00027 0.00016 2.63957 R6 2.76832 0.00002 0.00011 0.00004 0.00015 2.76848 R7 2.28089 -0.00011 -0.00012 -0.00012 -0.00024 2.28065 R8 2.09432 0.00008 0.00004 0.00030 0.00034 2.09466 R9 2.06169 -0.00002 -0.00001 -0.00016 -0.00017 2.06152 R10 2.07669 0.00000 0.00003 0.00009 0.00012 2.07681 R11 2.05889 0.00002 -0.00000 0.00003 0.00003 2.05892 A1 1.91631 -0.00007 -0.00011 -0.00078 -0.00089 1.91542 A2 1.90808 0.00001 0.00007 0.00019 0.00027 1.90835 A3 1.93949 0.00005 0.00014 0.00058 0.00072 1.94021 A4 1.89283 0.00002 -0.00006 0.00025 0.00019 1.89302 A5 1.89647 -0.00000 -0.00000 -0.00008 -0.00009 1.89638 A6 1.91003 -0.00001 -0.00004 -0.00016 -0.00020 1.90983 A7 2.01999 -0.00105 -0.00065 -0.00037 -0.00102 2.01898 A8 1.94566 0.00496 0.00082 -0.00057 0.00024 1.94590 A9 1.99253 -0.00083 -0.00087 0.00064 -0.00022 1.99230 A10 2.17724 0.00077 0.00012 0.00012 0.00020 2.17744 A11 1.98477 0.00065 0.00043 -0.00049 -0.00011 1.98466 A12 2.10801 0.00074 0.00013 0.00044 0.00052 2.10853 A13 1.89809 -0.00001 -0.00010 -0.00045 -0.00054 1.89755 A14 1.96999 -0.00000 0.00009 0.00033 0.00043 1.97042 A15 1.92118 -0.00000 0.00002 0.00001 0.00003 1.92121 A16 1.88877 0.00001 -0.00000 -0.00000 -0.00000 1.88876 A17 1.88024 0.00001 -0.00003 0.00014 0.00011 1.88035 A18 1.90321 -0.00001 0.00001 -0.00004 -0.00003 1.90318 D1 -2.81553 0.00138 -0.00150 -0.00711 -0.00861 -2.82414 D2 1.15181 -0.00141 -0.00041 -0.00712 -0.00753 1.14428 D3 -0.74100 0.00137 -0.00160 -0.00715 -0.00876 -0.74976 D4 -3.05685 -0.00142 -0.00051 -0.00717 -0.00767 -3.06452 D5 1.36909 0.00140 -0.00151 -0.00686 -0.00837 1.36072 D6 -0.94676 -0.00139 -0.00042 -0.00687 -0.00729 -0.95405 D7 1.15192 -0.01691 0.00000 0.00000 -0.00000 1.15192 D8 -2.16291 -0.00271 0.00352 0.00050 0.00402 -2.15889 D9 -2.83728 -0.01136 -0.00036 -0.00056 -0.00091 -2.83819 D10 0.13108 0.00283 0.00316 -0.00006 0.00311 0.13419 D11 -1.17201 0.00131 0.00075 0.01535 0.01610 -1.15591 D12 0.92418 0.00132 0.00075 0.01526 0.01600 0.94018 D13 3.05506 0.00131 0.00084 0.01545 0.01628 3.07134 D14 2.78166 -0.00127 0.00173 0.01583 0.01757 2.79923 D15 -1.40533 -0.00126 0.00173 0.01573 0.01746 -1.38787 D16 0.72555 -0.00127 0.00182 0.01592 0.01774 0.74329 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.029908 0.001800 NO RMS Displacement 0.008769 0.001200 NO Predicted change in Energy=-1.233250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028499 0.029771 0.012734 2 7 0 0.051875 0.372243 1.438301 3 6 0 1.163646 -0.128842 2.119422 4 8 0 2.305506 0.200241 1.908717 5 1 0 -0.720271 0.706892 -0.490590 6 1 0 0.954824 0.141617 -0.440945 7 1 0 -0.380453 -1.000141 -0.128149 8 1 0 0.904305 -0.744921 3.003639 9 6 0 -1.223927 0.138115 2.119313 10 1 0 -1.964003 0.836589 1.726239 11 1 0 -1.604470 -0.882785 1.975265 12 1 0 -1.119219 0.331223 3.186474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468328 0.000000 3 C 2.425799 1.396799 0.000000 4 O 3.011875 2.308620 1.206870 0.000000 5 H 1.091044 2.104476 3.325621 3.894701 0.000000 6 H 1.088696 2.097634 2.583066 2.710846 1.768600 7 H 1.097469 2.126995 2.862687 3.578283 1.777865 8 H 3.227349 2.103563 1.108446 2.013840 4.117845 9 C 2.424554 1.465014 2.402452 3.536257 2.718229 10 H 2.707993 2.088610 3.296793 4.320526 2.545195 11 H 2.677306 2.146371 2.872574 4.057744 3.064200 12 H 3.369446 2.104580 2.561588 3.657671 3.717672 6 7 8 9 10 6 H 0.000000 7 H 1.784493 0.000000 8 H 3.557198 3.394677 0.000000 9 C 3.361828 2.656720 2.468027 0.000000 10 H 3.701246 3.052861 3.515696 1.090911 0.000000 11 H 3.665714 2.436461 2.714869 1.098999 1.774127 12 H 4.182795 3.647606 2.299166 1.089536 1.761063 11 12 11 H 0.000000 12 H 1.782221 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8040242 4.0953040 2.9854425 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.8080954709 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.80D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000154 0.001602 0.000326 Rot= 1.000000 -0.000446 -0.000038 0.000831 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.575493770 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005764357 0.009263733 -0.002522250 2 7 -0.007754624 -0.018896317 -0.001257231 3 6 0.000718352 0.020565549 0.013895567 4 8 0.001257446 -0.010932839 -0.010123881 5 1 0.000007618 0.000007956 -0.000003802 6 1 0.000002247 -0.000006719 0.000009284 7 1 -0.000016866 0.000001703 -0.000006339 8 1 -0.000009632 0.000007719 0.000027780 9 6 0.000001992 0.000004097 -0.000028855 10 1 0.000010506 0.000001831 0.000008534 11 1 0.000001848 0.000002650 -0.000003439 12 1 0.000016757 -0.000019365 0.000004632 ------------------------------------------------------------------- Cartesian Forces: Max 0.020565549 RMS 0.006201122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016697710 RMS 0.003224421 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 12 out of 61 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 DE= -1.17D-06 DEPred=-1.23D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 8.7728D-01 1.3841D-01 Trust test= 9.48D-01 RLast= 4.61D-02 DXMaxT set to 5.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00190 0.00276 0.01501 0.04025 0.06622 Eigenvalues --- 0.07375 0.07516 0.07768 0.13735 0.15039 Eigenvalues --- 0.15683 0.15968 0.16181 0.16928 0.17254 Eigenvalues --- 0.18971 0.20166 0.26857 0.32105 0.32874 Eigenvalues --- 0.33891 0.34267 0.34356 0.34807 0.35208 Eigenvalues --- 0.36040 0.38825 0.44284 0.867731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.17039397D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64393 0.35607 Iteration 1 RMS(Cart)= 0.00309012 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77474 -0.00003 0.00002 -0.00014 -0.00012 2.77461 R2 2.06177 0.00000 0.00002 0.00002 0.00003 2.06181 R3 2.05734 -0.00000 0.00001 -0.00000 0.00000 2.05734 R4 2.07392 0.00000 -0.00005 0.00004 -0.00001 2.07390 R5 2.63957 -0.00004 -0.00006 -0.00006 -0.00012 2.63945 R6 2.76848 -0.00003 -0.00005 -0.00008 -0.00013 2.76834 R7 2.28065 -0.00002 0.00008 -0.00009 -0.00000 2.28065 R8 2.09466 0.00002 -0.00012 0.00016 0.00004 2.09470 R9 2.06152 -0.00001 0.00006 -0.00005 0.00001 2.06154 R10 2.07681 -0.00000 -0.00004 0.00001 -0.00003 2.07678 R11 2.05892 0.00000 -0.00001 0.00003 0.00001 2.05894 A1 1.91542 -0.00000 0.00032 -0.00009 0.00023 1.91564 A2 1.90835 -0.00001 -0.00009 -0.00002 -0.00011 1.90824 A3 1.94021 0.00001 -0.00026 0.00012 -0.00014 1.94008 A4 1.89302 0.00000 -0.00007 0.00001 -0.00006 1.89296 A5 1.89638 -0.00000 0.00003 -0.00007 -0.00004 1.89634 A6 1.90983 0.00000 0.00007 0.00005 0.00012 1.90995 A7 2.01898 -0.00094 0.00036 -0.00014 0.00022 2.01920 A8 1.94590 0.00490 -0.00009 0.00015 0.00006 1.94596 A9 1.99230 -0.00092 0.00008 0.00022 0.00030 1.99261 A10 2.17744 0.00069 -0.00007 0.00009 0.00002 2.17746 A11 1.98466 0.00068 0.00004 -0.00012 -0.00008 1.98458 A12 2.10853 0.00070 -0.00018 0.00013 -0.00006 2.10847 A13 1.89755 0.00000 0.00019 0.00001 0.00020 1.89775 A14 1.97042 -0.00000 -0.00015 0.00000 -0.00015 1.97027 A15 1.92121 -0.00002 -0.00001 -0.00009 -0.00010 1.92111 A16 1.88876 0.00001 0.00000 0.00008 0.00008 1.88885 A17 1.88035 0.00001 -0.00004 0.00010 0.00006 1.88041 A18 1.90318 0.00000 0.00001 -0.00010 -0.00008 1.90310 D1 -2.82414 0.00137 0.00307 0.00113 0.00420 -2.81994 D2 1.14428 -0.00134 0.00268 0.00079 0.00347 1.14775 D3 -0.74976 0.00136 0.00312 0.00108 0.00419 -0.74556 D4 -3.06452 -0.00134 0.00273 0.00074 0.00347 -3.06105 D5 1.36072 0.00136 0.00298 0.00121 0.00419 1.36490 D6 -0.95405 -0.00134 0.00260 0.00086 0.00346 -0.95059 D7 1.15192 -0.01670 0.00000 0.00000 0.00000 1.15192 D8 -2.15889 -0.00281 -0.00143 0.00069 -0.00074 -2.15963 D9 -2.83819 -0.01122 0.00032 0.00030 0.00063 -2.83756 D10 0.13419 0.00267 -0.00111 0.00100 -0.00011 0.13408 D11 -1.15591 0.00128 -0.00573 0.00048 -0.00526 -1.16117 D12 0.94018 0.00129 -0.00570 0.00059 -0.00511 0.93507 D13 3.07134 0.00128 -0.00580 0.00040 -0.00540 3.06594 D14 2.79923 -0.00131 -0.00626 0.00032 -0.00593 2.79329 D15 -1.38787 -0.00130 -0.00622 0.00043 -0.00579 -1.39366 D16 0.74329 -0.00131 -0.00632 0.00024 -0.00607 0.73722 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009902 0.001800 NO RMS Displacement 0.003091 0.001200 NO Predicted change in Energy=-3.292654D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028608 0.028921 0.012665 2 7 0 0.051518 0.372036 1.438023 3 6 0 1.163824 -0.127286 2.119442 4 8 0 2.305290 0.203107 1.908666 5 1 0 -0.717972 0.707606 -0.491897 6 1 0 0.955469 0.137701 -0.440131 7 1 0 -0.383391 -1.000079 -0.127733 8 1 0 0.905121 -0.742624 3.004388 9 6 0 -1.224104 0.137598 2.119115 10 1 0 -1.963299 0.839054 1.729687 11 1 0 -1.606553 -0.882018 1.971208 12 1 0 -1.117981 0.325983 3.186988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468262 0.000000 3 C 2.425861 1.396738 0.000000 4 O 3.012016 2.308577 1.206868 0.000000 5 H 1.091063 2.104593 3.325250 3.893242 0.000000 6 H 1.088699 2.097500 2.581675 2.709823 1.768580 7 H 1.097462 2.126837 2.864513 3.581003 1.777849 8 H 3.227621 2.103473 1.108466 2.013824 4.118446 9 C 2.424490 1.464943 2.402575 3.536270 2.720011 10 H 2.710629 2.088699 3.296152 4.319411 2.550207 11 H 2.674997 2.146191 2.875166 4.060040 3.063228 12 H 3.369169 2.104454 2.559637 3.656226 3.720193 6 7 8 9 10 6 H 0.000000 7 H 1.784567 0.000000 8 H 3.555590 3.396576 0.000000 9 C 3.361589 2.655077 2.468218 0.000000 10 H 3.703946 3.054265 3.514883 1.090919 0.000000 11 H 3.663105 2.432204 2.719447 1.098982 1.774174 12 H 4.182181 3.644920 2.295257 1.089543 1.761116 11 12 11 H 0.000000 12 H 1.782159 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8044811 4.0951951 2.9853687 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.8102319734 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.81D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000026 -0.000552 -0.000100 Rot= 1.000000 0.000177 0.000007 -0.000362 Ang= 0.05 deg. 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) = -248.575494095 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005759645 0.009308836 -0.002554243 2 7 -0.007737964 -0.018956908 -0.001265734 3 6 0.000682957 0.020605860 0.013978781 4 8 0.001293563 -0.010963823 -0.010153719 5 1 -0.000002696 0.000000375 -0.000006863 6 1 -0.000002265 0.000002095 -0.000000947 7 1 -0.000000898 -0.000000314 -0.000001226 8 1 -0.000001561 -0.000000109 0.000005825 9 6 0.000006113 0.000005286 -0.000003554 10 1 0.000001182 0.000000043 -0.000000437 11 1 0.000002139 0.000000032 0.000000470 12 1 -0.000000213 -0.000001373 0.000001647 ------------------------------------------------------------------- Cartesian Forces: Max 0.020605860 RMS 0.006219695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016747828 RMS 0.003234214 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 12 out of 61 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= -3.25D-07 DEPred=-3.29D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.67D-02 DXMaxT set to 5.22D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00183 0.00295 0.01504 0.04108 0.06616 Eigenvalues --- 0.07350 0.07514 0.07759 0.13734 0.15028 Eigenvalues --- 0.15715 0.15949 0.16179 0.16938 0.17255 Eigenvalues --- 0.18966 0.20178 0.26881 0.32034 0.32774 Eigenvalues --- 0.33880 0.34254 0.34351 0.34795 0.35208 Eigenvalues --- 0.35901 0.38845 0.44047 0.866121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.72096392D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.77129 0.14887 0.07984 Iteration 1 RMS(Cart)= 0.00013737 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77461 -0.00000 0.00003 -0.00004 -0.00000 2.77461 R2 2.06181 0.00001 -0.00000 0.00002 0.00001 2.06182 R3 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 R4 2.07390 0.00000 -0.00001 0.00001 0.00000 2.07391 R5 2.63945 -0.00001 0.00001 -0.00002 -0.00000 2.63945 R6 2.76834 -0.00001 0.00002 -0.00004 -0.00002 2.76833 R7 2.28065 -0.00000 0.00002 -0.00002 -0.00000 2.28065 R8 2.09470 0.00000 -0.00004 0.00005 0.00001 2.09471 R9 2.06154 -0.00000 0.00001 -0.00001 -0.00000 2.06154 R10 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07677 R11 2.05894 0.00000 -0.00001 0.00001 0.00000 2.05894 A1 1.91564 0.00001 0.00002 -0.00000 0.00002 1.91566 A2 1.90824 0.00000 0.00000 0.00000 0.00001 1.90825 A3 1.94008 0.00000 -0.00003 0.00004 0.00002 1.94009 A4 1.89296 -0.00000 -0.00000 -0.00002 -0.00002 1.89294 A5 1.89634 -0.00000 0.00002 -0.00004 -0.00002 1.89632 A6 1.90995 0.00000 -0.00001 0.00001 -0.00000 1.90994 A7 2.01920 -0.00094 0.00003 -0.00006 -0.00003 2.01917 A8 1.94596 0.00491 -0.00003 0.00005 0.00001 1.94597 A9 1.99261 -0.00092 -0.00005 0.00003 -0.00002 1.99259 A10 2.17746 0.00069 -0.00002 0.00002 -0.00000 2.17746 A11 1.98458 0.00069 0.00003 -0.00003 -0.00000 1.98458 A12 2.10847 0.00070 -0.00003 0.00003 -0.00000 2.10847 A13 1.89775 -0.00000 -0.00000 0.00001 0.00001 1.89776 A14 1.97027 -0.00000 0.00000 -0.00002 -0.00002 1.97025 A15 1.92111 0.00000 0.00002 -0.00001 0.00001 1.92112 A16 1.88885 0.00000 -0.00002 0.00003 0.00001 1.88886 A17 1.88041 0.00000 -0.00002 0.00003 0.00001 1.88042 A18 1.90310 -0.00000 0.00002 -0.00003 -0.00001 1.90309 D1 -2.81994 0.00136 -0.00027 -0.00002 -0.00029 -2.82023 D2 1.14775 -0.00136 -0.00019 -0.00005 -0.00024 1.14751 D3 -0.74556 0.00135 -0.00026 -0.00004 -0.00030 -0.74586 D4 -3.06105 -0.00136 -0.00018 -0.00007 -0.00025 -3.06130 D5 1.36490 0.00136 -0.00029 0.00000 -0.00029 1.36462 D6 -0.95059 -0.00136 -0.00021 -0.00003 -0.00024 -0.95083 D7 1.15192 -0.01675 -0.00000 0.00000 0.00000 1.15192 D8 -2.15963 -0.00280 -0.00015 0.00010 -0.00005 -2.15968 D9 -2.83756 -0.01125 -0.00007 0.00002 -0.00004 -2.83760 D10 0.13408 0.00269 -0.00022 0.00014 -0.00009 0.13399 D11 -1.16117 0.00130 -0.00008 -0.00003 -0.00011 -1.16128 D12 0.93507 0.00130 -0.00011 0.00000 -0.00011 0.93496 D13 3.06594 0.00130 -0.00007 -0.00007 -0.00013 3.06581 D14 2.79329 -0.00130 -0.00005 -0.00001 -0.00006 2.79324 D15 -1.39366 -0.00130 -0.00007 0.00002 -0.00005 -1.39371 D16 0.73722 -0.00130 -0.00003 -0.00005 -0.00008 0.73714 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-5.490322D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4683 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3967 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4649 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2069 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1085 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R10 R(9,11) 1.099 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0895 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.7584 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.3341 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1581 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.4588 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.652 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4319 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6916 -DE/DX = -0.0009 ! ! A8 A(1,2,9) 111.4953 -DE/DX = 0.0049 ! ! A9 A(3,2,9) 114.1679 -DE/DX = -0.0009 ! ! A10 A(2,3,4) 124.7595 -DE/DX = 0.0007 ! ! A11 A(2,3,8) 113.7082 -DE/DX = 0.0007 ! ! A12 A(4,3,8) 120.8066 -DE/DX = 0.0007 ! ! A13 A(2,9,10) 108.7329 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.888 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.0717 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2229 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.7398 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0395 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -161.5707 -DE/DX = 0.0014 ! ! D2 D(5,1,2,9) 65.7615 -DE/DX = -0.0014 ! ! D3 D(6,1,2,3) -42.7176 -DE/DX = 0.0014 ! ! D4 D(6,1,2,9) -175.3853 -DE/DX = -0.0014 ! ! D5 D(7,1,2,3) 78.2031 -DE/DX = 0.0014 ! ! D6 D(7,1,2,9) -54.4647 -DE/DX = -0.0014 ! ! D7 D(1,2,3,4) 65.9999 -DE/DX = -0.0167 ! ! D8 D(1,2,3,8) -123.7378 -DE/DX = -0.0028 ! ! D9 D(9,2,3,4) -162.5802 -DE/DX = -0.0113 ! ! D10 D(9,2,3,8) 7.6821 -DE/DX = 0.0027 ! ! D11 D(1,2,9,10) -66.53 -DE/DX = 0.0013 ! ! D12 D(1,2,9,11) 53.5755 -DE/DX = 0.0013 ! ! D13 D(1,2,9,12) 175.6656 -DE/DX = 0.0013 ! ! D14 D(3,2,9,10) 160.044 -DE/DX = -0.0013 ! ! D15 D(3,2,9,11) -79.8506 -DE/DX = -0.0013 ! ! D16 D(3,2,9,12) 42.2396 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01580933 RMS(Int)= 0.00992810 Iteration 2 RMS(Cart)= 0.00026681 RMS(Int)= 0.00992492 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00992492 Iteration 1 RMS(Cart)= 0.00641081 RMS(Int)= 0.00401400 Iteration 2 RMS(Cart)= 0.00259809 RMS(Int)= 0.00447112 Iteration 3 RMS(Cart)= 0.00105213 RMS(Int)= 0.00487531 Iteration 4 RMS(Cart)= 0.00042596 RMS(Int)= 0.00506552 Iteration 5 RMS(Cart)= 0.00017244 RMS(Int)= 0.00514627 Iteration 6 RMS(Cart)= 0.00006980 RMS(Int)= 0.00517954 Iteration 7 RMS(Cart)= 0.00002826 RMS(Int)= 0.00519310 Iteration 8 RMS(Cart)= 0.00001144 RMS(Int)= 0.00519861 Iteration 9 RMS(Cart)= 0.00000463 RMS(Int)= 0.00520084 Iteration 10 RMS(Cart)= 0.00000187 RMS(Int)= 0.00520174 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00520210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041304 0.025236 0.017635 2 7 0 0.068062 0.376007 1.439201 3 6 0 1.176658 -0.140144 2.114110 4 8 0 2.310716 0.241900 1.956417 5 1 0 -0.729734 0.710383 -0.479432 6 1 0 0.936278 0.117415 -0.452620 7 1 0 -0.412740 -0.999546 -0.110099 8 1 0 0.907927 -0.755137 2.996316 9 6 0 -1.214040 0.138922 2.107073 10 1 0 -1.947625 0.846765 1.718591 11 1 0 -1.598524 -0.877864 1.945549 12 1 0 -1.116359 0.316064 3.177681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468282 0.000000 3 C 2.430224 1.396746 0.000000 4 O 3.055784 2.305426 1.207026 0.000000 5 H 1.091072 2.104623 3.329292 3.923923 0.000000 6 H 1.088717 2.097536 2.590796 2.776335 1.768594 7 H 1.097479 2.126887 2.865635 3.637155 1.777849 8 H 3.222198 2.099873 1.108476 2.010793 4.112239 9 C 2.398746 1.464940 2.406941 3.529477 2.692792 10 H 2.683695 2.088700 3.300238 4.307655 2.516578 11 H 2.637683 2.146180 2.876505 4.066466 3.026195 12 H 3.350554 2.104461 2.568508 3.638932 3.698573 6 7 8 9 10 6 H 0.000000 7 H 1.784594 0.000000 8 H 3.557712 3.384334 0.000000 9 C 3.343106 2.618023 2.468368 0.000000 10 H 3.682799 3.018086 3.514662 1.090920 0.000000 11 H 3.628638 2.376253 2.720564 1.098987 1.774184 12 H 4.175148 3.610458 2.297411 1.089551 1.761133 11 12 11 H 0.000000 12 H 1.782161 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8943946 4.0542992 2.9834934 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.7963949189 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.70D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.025340 0.004787 0.009658 Rot= 0.999991 0.000233 0.002707 -0.003181 Ang= 0.48 deg. 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) = -248.572099535 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008580896 0.009287901 -0.003860922 2 7 -0.012743861 -0.019318233 -0.006734043 3 6 -0.000027038 0.027160302 0.022156737 4 8 0.002501176 -0.013662941 -0.012875608 5 1 0.000076741 -0.000013544 0.000062964 6 1 0.000076962 0.000007441 -0.000622256 7 1 0.000078957 -0.000020430 -0.000174218 8 1 0.000660141 -0.003329486 -0.001546578 9 6 0.000840138 -0.000162357 0.003354181 10 1 0.000287049 0.000067954 -0.000123046 11 1 -0.000015649 -0.000030856 0.000089115 12 1 -0.000315512 0.000014247 0.000273674 ------------------------------------------------------------------- Cartesian Forces: Max 0.027160302 RMS 0.008113244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021881183 RMS 0.004408239 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00184 0.00295 0.01525 0.04159 0.06615 Eigenvalues --- 0.07350 0.07514 0.07758 0.13731 0.15019 Eigenvalues --- 0.15706 0.15932 0.16171 0.16903 0.17218 Eigenvalues --- 0.18806 0.19978 0.26899 0.32036 0.32775 Eigenvalues --- 0.33880 0.34254 0.34351 0.34795 0.35208 Eigenvalues --- 0.35901 0.38843 0.44047 0.866121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.73891598D-04 EMin= 1.83501180D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03849723 RMS(Int)= 0.00125138 Iteration 2 RMS(Cart)= 0.00108929 RMS(Int)= 0.00034762 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00034762 Iteration 1 RMS(Cart)= 0.00004693 RMS(Int)= 0.00002874 Iteration 2 RMS(Cart)= 0.00001885 RMS(Int)= 0.00003201 Iteration 3 RMS(Cart)= 0.00000757 RMS(Int)= 0.00003487 Iteration 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.00003621 Iteration 5 RMS(Cart)= 0.00000122 RMS(Int)= 0.00003677 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77465 0.00158 0.00000 0.00277 0.00277 2.77742 R2 2.06183 -0.00009 0.00000 -0.00031 -0.00031 2.06152 R3 2.05738 0.00034 0.00000 0.00042 0.00042 2.05780 R4 2.07393 0.00001 0.00000 0.00079 0.00079 2.07472 R5 2.63947 0.00247 0.00000 0.01078 0.01078 2.65024 R6 2.76834 0.00096 0.00000 0.00271 0.00271 2.77104 R7 2.28095 -0.00029 0.00000 -0.00332 -0.00332 2.27763 R8 2.09472 0.00046 0.00000 0.00143 0.00143 2.09614 R9 2.06154 -0.00011 0.00000 -0.00038 -0.00038 2.06116 R10 2.07678 0.00002 0.00000 0.00084 0.00084 2.07763 R11 2.05895 0.00024 0.00000 0.00002 0.00002 2.05897 A1 1.91565 -0.00025 0.00000 -0.00346 -0.00346 1.91219 A2 1.90825 0.00073 0.00000 0.00180 0.00179 1.91004 A3 1.94010 0.00017 0.00000 0.00394 0.00393 1.94404 A4 1.89295 -0.00030 0.00000 -0.00121 -0.00121 1.89174 A5 1.89630 -0.00004 0.00000 -0.00018 -0.00017 1.89613 A6 1.90994 -0.00033 0.00000 -0.00102 -0.00102 1.90892 A7 2.02491 -0.00241 0.00000 -0.01799 -0.01790 2.00701 A8 1.91510 0.00977 0.00000 0.02311 0.02279 1.93789 A9 1.99823 -0.00390 0.00000 -0.02196 -0.02187 1.97636 A10 2.17199 0.00280 0.00000 0.00431 0.00300 2.17499 A11 1.97923 0.00199 0.00000 0.01185 0.01053 1.98976 A12 2.10292 0.00010 0.00000 0.00508 0.00375 2.10666 A13 1.89775 -0.00055 0.00000 -0.00228 -0.00228 1.89547 A14 1.97025 0.00008 0.00000 0.00227 0.00227 1.97252 A15 1.92112 0.00055 0.00000 0.00013 0.00013 1.92125 A16 1.88885 0.00016 0.00000 0.00021 0.00021 1.88906 A17 1.88043 -0.00004 0.00000 -0.00045 -0.00045 1.87998 A18 1.90309 -0.00021 0.00000 -0.00000 -0.00000 1.90308 D1 -2.82875 0.00077 0.00000 -0.03480 -0.03489 -2.86364 D2 1.15602 -0.00091 0.00000 -0.00920 -0.00911 1.14691 D3 -0.75438 0.00070 0.00000 -0.03727 -0.03736 -0.79174 D4 -3.05279 -0.00097 0.00000 -0.01166 -0.01158 -3.06437 D5 1.35611 0.00088 0.00000 -0.03483 -0.03492 1.32119 D6 -0.94231 -0.00080 0.00000 -0.00923 -0.00913 -0.95144 D7 1.25664 -0.02188 0.00000 0.00000 0.00000 1.25664 D8 -2.14177 -0.00068 0.00000 0.09287 0.09281 -2.04896 D9 -2.76761 -0.01365 0.00000 -0.00549 -0.00518 -2.77279 D10 0.11717 0.00756 0.00000 0.08738 0.08763 0.20481 D11 -1.16944 0.00119 0.00000 0.02163 0.02154 -1.14790 D12 0.92680 0.00107 0.00000 0.02178 0.02168 0.94848 D13 3.05765 0.00126 0.00000 0.02345 0.02336 3.08101 D14 2.80140 -0.00109 0.00000 0.04519 0.04529 2.84669 D15 -1.38555 -0.00121 0.00000 0.04534 0.04543 -1.34012 D16 0.74530 -0.00103 0.00000 0.04702 0.04711 0.79241 Item Value Threshold Converged? Maximum Force 0.004057 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.125791 0.001800 NO RMS Displacement 0.038448 0.001200 NO Predicted change in Energy=-4.935179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031586 0.028352 0.013910 2 7 0 0.056315 0.394954 1.434486 3 6 0 1.162196 -0.134106 2.115649 4 8 0 2.300148 0.232360 1.962549 5 1 0 -0.734699 0.691755 -0.491668 6 1 0 0.945953 0.144800 -0.451541 7 1 0 -0.373799 -1.007239 -0.111853 8 1 0 0.895229 -0.821702 2.944102 9 6 0 -1.216529 0.151352 2.120616 10 1 0 -1.967376 0.828673 1.711790 11 1 0 -1.580099 -0.879080 1.999047 12 1 0 -1.116438 0.369881 3.183334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469748 0.000000 3 C 2.422564 1.402449 0.000000 4 O 3.045620 2.310861 1.205269 0.000000 5 H 1.090908 2.103297 3.328417 3.929952 0.000000 6 H 1.088939 2.100269 2.591335 2.769359 1.767869 7 H 1.097895 2.131269 2.843134 3.604129 1.777944 8 H 3.188668 2.112575 1.109231 2.012036 4.092888 9 C 2.420212 1.466372 2.395797 3.521160 2.710760 10 H 2.696404 2.088141 3.299131 4.316275 2.528530 11 H 2.676209 2.149358 2.844075 4.036452 3.063639 12 H 3.367312 2.105813 2.566345 3.630742 3.708768 6 7 8 9 10 6 H 0.000000 7 H 1.784468 0.000000 8 H 3.530877 3.314169 0.000000 9 C 3.360411 2.652630 2.466676 0.000000 10 H 3.692583 3.039035 3.526591 1.090721 0.000000 11 H 3.665331 2.434643 2.650221 1.099433 1.774520 12 H 4.185264 3.647770 2.350300 1.089561 1.760689 11 12 11 H 0.000000 12 H 1.782531 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7730767 4.0808400 2.9903222 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.7043112020 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.68D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.004861 0.008244 0.002424 Rot= 0.999998 0.000236 0.000760 0.001656 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.572591993 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005886034 0.008763988 -0.002554152 2 7 -0.007785374 -0.017701672 -0.001267828 3 6 0.000115965 0.018739212 0.014576753 4 8 0.001812138 -0.009924648 -0.010559184 5 1 -0.000047248 -0.000008580 -0.000022925 6 1 -0.000006133 0.000027564 -0.000000039 7 1 0.000014915 -0.000010483 -0.000046301 8 1 -0.000034967 -0.000093709 -0.000050086 9 6 0.000031601 0.000210984 -0.000107511 10 1 -0.000056048 -0.000010844 -0.000019197 11 1 0.000058797 -0.000003747 0.000011263 12 1 0.000010319 0.000011935 0.000039208 ------------------------------------------------------------------- Cartesian Forces: Max 0.018739212 RMS 0.005940824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016404148 RMS 0.003161884 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.92D-04 DEPred=-4.94D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 8.7728D-01 5.1882D-01 Trust test= 9.98D-01 RLast= 1.73D-01 DXMaxT set to 5.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00294 0.01557 0.04054 0.06612 Eigenvalues --- 0.07331 0.07515 0.07768 0.13727 0.15016 Eigenvalues --- 0.15713 0.15918 0.16175 0.16832 0.17219 Eigenvalues --- 0.18573 0.20012 0.26869 0.32032 0.32794 Eigenvalues --- 0.33885 0.34255 0.34352 0.34795 0.35209 Eigenvalues --- 0.35915 0.38838 0.43985 0.866071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.21635289D-06 EMin= 1.84663531D-03 Quartic linear search produced a step of 0.03742. Iteration 1 RMS(Cart)= 0.00835883 RMS(Int)= 0.00004418 Iteration 2 RMS(Cart)= 0.00004427 RMS(Int)= 0.00001338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001338 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77742 -0.00000 0.00010 -0.00010 0.00001 2.77743 R2 2.06152 0.00004 -0.00001 0.00003 0.00001 2.06153 R3 2.05780 -0.00000 0.00002 -0.00003 -0.00002 2.05778 R4 2.07472 0.00001 0.00003 0.00010 0.00013 2.07485 R5 2.65024 0.00013 0.00040 -0.00002 0.00038 2.65062 R6 2.77104 -0.00011 0.00010 -0.00040 -0.00030 2.77075 R7 2.27763 0.00003 -0.00012 0.00003 -0.00010 2.27753 R8 2.09614 0.00003 0.00005 0.00013 0.00019 2.09633 R9 2.06116 0.00004 -0.00001 0.00002 0.00001 2.06117 R10 2.07763 -0.00002 0.00003 0.00003 0.00006 2.07768 R11 2.05897 0.00004 0.00000 0.00011 0.00011 2.05908 A1 1.91219 0.00001 -0.00013 -0.00036 -0.00049 1.91170 A2 1.91004 -0.00002 0.00007 -0.00005 0.00001 1.91005 A3 1.94404 0.00007 0.00015 0.00079 0.00094 1.94498 A4 1.89174 -0.00000 -0.00005 0.00013 0.00009 1.89183 A5 1.89613 -0.00004 -0.00001 -0.00021 -0.00022 1.89591 A6 1.90892 -0.00002 -0.00004 -0.00031 -0.00035 1.90857 A7 2.00701 -0.00104 -0.00067 -0.00024 -0.00091 2.00610 A8 1.93789 0.00501 0.00085 -0.00005 0.00079 1.93868 A9 1.97636 -0.00078 -0.00082 0.00096 0.00015 1.97651 A10 2.17499 0.00072 0.00011 0.00022 0.00029 2.17527 A11 1.98976 0.00059 0.00039 -0.00052 -0.00018 1.98958 A12 2.10666 0.00066 0.00014 0.00035 0.00044 2.10710 A13 1.89547 0.00007 -0.00009 0.00017 0.00008 1.89555 A14 1.97252 -0.00008 0.00008 -0.00020 -0.00012 1.97240 A15 1.92125 -0.00001 0.00000 -0.00012 -0.00012 1.92113 A16 1.88906 0.00001 0.00001 -0.00003 -0.00002 1.88904 A17 1.87998 0.00000 -0.00002 0.00031 0.00029 1.88027 A18 1.90308 0.00001 -0.00000 -0.00009 -0.00009 1.90300 D1 -2.86364 0.00130 -0.00131 -0.00843 -0.00974 -2.87338 D2 1.14691 -0.00134 -0.00034 -0.00953 -0.00987 1.13704 D3 -0.79174 0.00129 -0.00140 -0.00852 -0.00992 -0.80165 D4 -3.06437 -0.00136 -0.00043 -0.00962 -0.01005 -3.07442 D5 1.32119 0.00130 -0.00131 -0.00843 -0.00974 1.31145 D6 -0.95144 -0.00135 -0.00034 -0.00954 -0.00988 -0.96131 D7 1.25664 -0.01640 0.00000 0.00000 -0.00000 1.25664 D8 -2.04896 -0.00271 0.00347 0.00037 0.00384 -2.04512 D9 -2.77279 -0.01088 -0.00019 0.00061 0.00043 -2.77235 D10 0.20481 0.00282 0.00328 0.00098 0.00427 0.20908 D11 -1.14790 0.00123 0.00081 0.01387 0.01467 -1.13323 D12 0.94848 0.00124 0.00081 0.01381 0.01462 0.96311 D13 3.08101 0.00119 0.00087 0.01347 0.01434 3.09535 D14 2.84669 -0.00116 0.00169 0.01340 0.01510 2.86179 D15 -1.34012 -0.00116 0.00170 0.01335 0.01505 -1.32507 D16 0.79241 -0.00120 0.00176 0.01300 0.01477 0.80718 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.027309 0.001800 NO RMS Displacement 0.008358 0.001200 NO Predicted change in Energy=-1.685513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031118 0.030179 0.014255 2 7 0 0.056693 0.394758 1.435361 3 6 0 1.161741 -0.137924 2.115465 4 8 0 2.300491 0.226176 1.963049 5 1 0 -0.740249 0.689479 -0.488291 6 1 0 0.944584 0.155032 -0.452848 7 1 0 -0.365719 -1.007680 -0.113866 8 1 0 0.893345 -0.829476 2.940288 9 6 0 -1.216443 0.153233 2.121349 10 1 0 -1.969560 0.822177 1.703009 11 1 0 -1.574849 -0.880286 2.010884 12 1 0 -1.119601 0.384332 3.181767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469752 0.000000 3 C 2.422035 1.402649 0.000000 4 O 3.045096 2.311169 1.205218 0.000000 5 H 1.090915 2.102954 3.328920 3.933169 0.000000 6 H 1.088929 2.100274 2.594072 2.771300 1.767923 7 H 1.097964 2.131987 2.838930 3.597868 1.777868 8 H 3.186739 2.112709 1.109330 2.012326 4.090355 9 C 2.420740 1.466216 2.395948 3.521250 2.706389 10 H 2.690113 2.088067 3.301054 4.319279 2.516070 11 H 2.683017 2.149161 2.837422 4.030485 3.067017 12 H 3.367989 2.105638 2.571823 3.634187 3.702209 6 7 8 9 10 6 H 0.000000 7 H 1.784293 0.000000 8 H 3.533447 3.308300 0.000000 9 C 3.361031 2.658502 2.467302 0.000000 10 H 3.685788 3.036727 3.529169 1.090725 0.000000 11 H 3.672792 2.448016 2.637869 1.099463 1.774532 12 H 4.186152 3.656123 2.362963 1.089620 1.760927 11 12 11 H 0.000000 12 H 1.782548 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7713151 4.0809620 2.9904915 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.7004532834 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.67D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000039 0.001116 0.000466 Rot= 1.000000 -0.000376 0.000007 0.000819 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.572593686 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005821217 0.008663085 -0.002553352 2 7 -0.007587545 -0.017294052 -0.001350357 3 6 0.000015919 0.018380540 0.014378882 4 8 0.001716171 -0.009777054 -0.010464516 5 1 0.000001360 0.000005015 -0.000007697 6 1 0.000003118 -0.000002205 0.000006260 7 1 -0.000017931 0.000001102 -0.000003068 8 1 -0.000007363 0.000017243 0.000022789 9 6 0.000058210 0.000031455 -0.000053502 10 1 0.000004753 -0.000003164 0.000013236 11 1 -0.000012304 -0.000003839 0.000001706 12 1 0.000004396 -0.000018125 0.000009620 ------------------------------------------------------------------- Cartesian Forces: Max 0.018380540 RMS 0.005837099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016181685 RMS 0.003118397 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 13 out of 61 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 DE= -1.69D-06 DEPred=-1.69D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 8.7728D-01 1.3172D-01 Trust test= 1.00D+00 RLast= 4.39D-02 DXMaxT set to 5.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00182 0.00302 0.01585 0.03962 0.06612 Eigenvalues --- 0.07322 0.07514 0.07765 0.13708 0.15014 Eigenvalues --- 0.15712 0.15907 0.16164 0.16807 0.17222 Eigenvalues --- 0.18375 0.19986 0.26882 0.32037 0.32735 Eigenvalues --- 0.33878 0.34253 0.34365 0.34785 0.35208 Eigenvalues --- 0.35903 0.38815 0.44039 0.866261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.65589686D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68243 0.31757 Iteration 1 RMS(Cart)= 0.00266625 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77743 -0.00002 -0.00000 -0.00012 -0.00012 2.77731 R2 2.06153 0.00001 -0.00000 0.00006 0.00005 2.06158 R3 2.05778 -0.00000 0.00001 0.00000 0.00001 2.05779 R4 2.07485 0.00000 -0.00004 0.00004 -0.00001 2.07485 R5 2.65062 -0.00001 -0.00012 0.00009 -0.00003 2.65059 R6 2.77075 -0.00006 0.00009 -0.00029 -0.00020 2.77055 R7 2.27753 -0.00001 0.00003 -0.00002 0.00001 2.27754 R8 2.09633 0.00001 -0.00006 0.00007 0.00001 2.09634 R9 2.06117 -0.00001 -0.00000 0.00002 0.00002 2.06119 R10 2.07768 0.00001 -0.00002 0.00001 -0.00001 2.07768 R11 2.05908 0.00001 -0.00004 0.00006 0.00002 2.05911 A1 1.91170 0.00000 0.00016 0.00006 0.00022 1.91192 A2 1.91005 -0.00001 -0.00000 -0.00004 -0.00004 1.91001 A3 1.94498 0.00001 -0.00030 0.00019 -0.00011 1.94487 A4 1.89183 0.00000 -0.00003 -0.00006 -0.00009 1.89174 A5 1.89591 -0.00001 0.00007 -0.00015 -0.00009 1.89583 A6 1.90857 0.00001 0.00011 -0.00001 0.00010 1.90867 A7 2.00610 -0.00094 0.00029 -0.00019 0.00010 2.00620 A8 1.93868 0.00493 -0.00025 0.00042 0.00017 1.93885 A9 1.97651 -0.00087 -0.00005 0.00042 0.00037 1.97688 A10 2.17527 0.00062 -0.00009 0.00010 0.00001 2.17528 A11 1.98958 0.00062 0.00006 -0.00013 -0.00007 1.98951 A12 2.10710 0.00064 -0.00014 0.00008 -0.00006 2.10704 A13 1.89555 0.00001 -0.00003 0.00024 0.00021 1.89576 A14 1.97240 0.00001 0.00004 -0.00012 -0.00008 1.97232 A15 1.92113 -0.00000 0.00004 -0.00002 0.00002 1.92115 A16 1.88904 -0.00001 0.00001 -0.00001 -0.00000 1.88904 A17 1.88027 0.00000 -0.00009 0.00008 -0.00001 1.88026 A18 1.90300 -0.00001 0.00003 -0.00016 -0.00013 1.90286 D1 -2.87338 0.00128 0.00309 -0.00033 0.00277 -2.87062 D2 1.13704 -0.00126 0.00313 -0.00115 0.00199 1.13903 D3 -0.80165 0.00127 0.00315 -0.00038 0.00277 -0.79889 D4 -3.07442 -0.00126 0.00319 -0.00120 0.00199 -3.07243 D5 1.31145 0.00128 0.00309 -0.00029 0.00280 1.31425 D6 -0.96131 -0.00126 0.00314 -0.00112 0.00202 -0.95929 D7 1.25664 -0.01618 0.00000 0.00000 0.00000 1.25664 D8 -2.04512 -0.00278 -0.00122 0.00035 -0.00087 -2.04599 D9 -2.77235 -0.01076 -0.00014 0.00082 0.00069 -2.77166 D10 0.20908 0.00264 -0.00136 0.00118 -0.00018 0.20890 D11 -1.13323 0.00118 -0.00466 -0.00029 -0.00495 -1.13818 D12 0.96311 0.00119 -0.00464 -0.00021 -0.00486 0.95825 D13 3.09535 0.00118 -0.00455 -0.00052 -0.00507 3.09028 D14 2.86179 -0.00120 -0.00480 -0.00078 -0.00557 2.85621 D15 -1.32507 -0.00120 -0.00478 -0.00070 -0.00548 -1.33055 D16 0.80718 -0.00121 -0.00469 -0.00101 -0.00570 0.80148 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008895 0.001800 NO RMS Displacement 0.002667 0.001200 NO Predicted change in Energy=-2.449142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031141 0.029358 0.014192 2 7 0 0.056345 0.394488 1.435112 3 6 0 1.161921 -0.136743 2.115458 4 8 0 2.300293 0.228511 1.962951 5 1 0 -0.738851 0.689463 -0.489359 6 1 0 0.945084 0.152398 -0.452307 7 1 0 -0.367390 -1.008018 -0.113506 8 1 0 0.894131 -0.827572 2.941088 9 6 0 -1.216632 0.152950 2.121164 10 1 0 -1.968875 0.824975 1.706174 11 1 0 -1.577140 -0.879434 2.007029 12 1 0 -1.118431 0.379625 3.182425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469689 0.000000 3 C 2.422046 1.402632 0.000000 4 O 3.045145 2.311161 1.205222 0.000000 5 H 1.090942 2.103077 3.328757 3.932264 0.000000 6 H 1.088933 2.100193 2.593075 2.770533 1.767894 7 H 1.097962 2.131852 2.840106 3.599613 1.777833 8 H 3.187033 2.112648 1.109334 2.012301 4.090965 9 C 2.420743 1.466110 2.396137 3.521293 2.707572 10 H 2.692698 2.088136 3.300651 4.318275 2.520256 11 H 2.680935 2.149010 2.840036 4.032862 3.065309 12 H 3.367875 2.105569 2.570031 3.632853 3.704332 6 7 8 9 10 6 H 0.000000 7 H 1.784360 0.000000 8 H 3.532431 3.309765 0.000000 9 C 3.360918 2.657595 2.467595 0.000000 10 H 3.688164 3.039055 3.528842 1.090735 0.000000 11 H 3.670780 2.444729 2.642412 1.099459 1.774536 12 H 4.185809 3.654145 2.359232 1.089633 1.760939 11 12 11 H 0.000000 12 H 1.782470 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7715240 4.0808332 2.9903871 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.7011176489 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.68D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000028 -0.000595 -0.000106 Rot= 1.000000 0.000162 0.000005 -0.000286 Ang= 0.04 deg. 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) = -248.572593927 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005795055 0.008701066 -0.002586368 2 7 -0.007520754 -0.017328831 -0.001370522 3 6 -0.000037397 0.018442343 0.014467727 4 8 0.001739245 -0.009811871 -0.010499449 5 1 -0.000002293 0.000000044 -0.000000295 6 1 -0.000000889 0.000001217 0.000003882 7 1 -0.000004568 -0.000001206 0.000000184 8 1 -0.000000686 0.000001752 0.000004156 9 6 0.000037317 0.000003568 -0.000023687 10 1 0.000003663 -0.000001705 -0.000000100 11 1 -0.000008550 -0.000006510 0.000005124 12 1 -0.000000143 0.000000132 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.018442343 RMS 0.005853973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016228744 RMS 0.003127582 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 13 out of 61 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= -2.42D-07 DEPred=-2.45D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 1.43D-02 DXMaxT set to 5.22D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00198 0.00299 0.01605 0.04006 0.06619 Eigenvalues --- 0.07293 0.07518 0.07770 0.13556 0.15018 Eigenvalues --- 0.15716 0.15940 0.16133 0.16539 0.17249 Eigenvalues --- 0.18294 0.19891 0.26855 0.32014 0.32187 Eigenvalues --- 0.33863 0.34256 0.34361 0.34749 0.35156 Eigenvalues --- 0.35591 0.38647 0.44007 0.866281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.48419527D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.72897 0.19361 0.07742 Iteration 1 RMS(Cart)= 0.00016757 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77731 -0.00001 0.00003 -0.00005 -0.00002 2.77729 R2 2.06158 0.00000 -0.00001 0.00002 0.00001 2.06159 R3 2.05779 -0.00000 -0.00000 -0.00000 -0.00001 2.05778 R4 2.07485 0.00000 -0.00001 0.00002 0.00001 2.07485 R5 2.65059 -0.00000 -0.00002 0.00004 0.00002 2.65061 R6 2.77055 -0.00004 0.00008 -0.00015 -0.00007 2.77047 R7 2.27754 -0.00000 0.00001 -0.00001 -0.00001 2.27753 R8 2.09634 0.00000 -0.00002 0.00002 0.00000 2.09634 R9 2.06119 -0.00000 -0.00001 -0.00000 -0.00001 2.06118 R10 2.07768 0.00001 -0.00000 0.00003 0.00002 2.07770 R11 2.05911 -0.00000 -0.00002 0.00002 0.00000 2.05911 A1 1.91192 -0.00000 -0.00002 0.00001 -0.00001 1.91191 A2 1.91001 -0.00000 0.00001 -0.00003 -0.00002 1.90999 A3 1.94487 0.00000 -0.00004 0.00006 0.00002 1.94488 A4 1.89174 0.00000 0.00002 -0.00001 0.00000 1.89174 A5 1.89583 -0.00000 0.00004 -0.00006 -0.00002 1.89581 A6 1.90867 0.00000 -0.00000 0.00003 0.00002 1.90870 A7 2.00620 -0.00091 0.00004 -0.00017 -0.00013 2.00607 A8 1.93885 0.00492 -0.00011 0.00008 -0.00003 1.93882 A9 1.97688 -0.00088 -0.00011 0.00006 -0.00005 1.97683 A10 2.17528 0.00062 -0.00002 -0.00000 -0.00003 2.17525 A11 1.98951 0.00064 0.00003 -0.00002 0.00001 1.98952 A12 2.10704 0.00064 -0.00002 0.00003 0.00001 2.10706 A13 1.89576 -0.00000 -0.00006 0.00004 -0.00002 1.89574 A14 1.97232 0.00001 0.00003 0.00004 0.00007 1.97239 A15 1.92115 -0.00000 0.00000 -0.00001 -0.00001 1.92115 A16 1.88904 -0.00000 0.00000 -0.00001 -0.00001 1.88903 A17 1.88026 0.00000 -0.00002 0.00001 -0.00001 1.88024 A18 1.90286 -0.00000 0.00004 -0.00007 -0.00003 1.90284 D1 -2.87062 0.00127 0.00000 0.00002 0.00003 -2.87059 D2 1.13903 -0.00127 0.00023 0.00002 0.00024 1.13927 D3 -0.79889 0.00127 0.00002 -0.00000 0.00001 -0.79887 D4 -3.07243 -0.00127 0.00024 -0.00001 0.00023 -3.07219 D5 1.31425 0.00127 -0.00000 0.00005 0.00005 1.31429 D6 -0.95929 -0.00126 0.00022 0.00005 0.00026 -0.95903 D7 1.25664 -0.01623 -0.00000 0.00000 0.00000 1.25664 D8 -2.04599 -0.00276 -0.00006 0.00004 -0.00002 -2.04600 D9 -2.77166 -0.01081 -0.00022 -0.00001 -0.00022 -2.77188 D10 0.20890 0.00266 -0.00028 0.00005 -0.00023 0.20867 D11 -1.13818 0.00120 0.00021 -0.00005 0.00015 -1.13803 D12 0.95825 0.00120 0.00018 -0.00002 0.00017 0.95842 D13 3.09028 0.00120 0.00026 -0.00008 0.00018 3.09046 D14 2.85621 -0.00120 0.00034 0.00006 0.00041 2.85662 D15 -1.33055 -0.00120 0.00032 0.00010 0.00042 -1.33013 D16 0.80148 -0.00120 0.00040 0.00003 0.00044 0.80192 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-6.280786D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4697 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,7) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4026 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4661 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2052 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1093 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0995 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.545 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4355 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.4326 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.3888 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.6229 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3588 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9471 -DE/DX = -0.0009 ! ! A8 A(1,2,9) 111.0877 -DE/DX = 0.0049 ! ! A9 A(3,2,9) 113.2667 -DE/DX = -0.0009 ! ! A10 A(2,3,4) 124.6344 -DE/DX = 0.0006 ! ! A11 A(2,3,8) 113.9906 -DE/DX = 0.0006 ! ! A12 A(4,3,8) 120.7246 -DE/DX = 0.0006 ! ! A13 A(2,9,10) 108.6191 -DE/DX = 0.0 ! ! A14 A(2,9,11) 113.0056 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.0739 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.234 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.7308 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0259 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -164.4741 -DE/DX = 0.0013 ! ! D2 D(5,1,2,9) 65.2615 -DE/DX = -0.0013 ! ! D3 D(6,1,2,3) -45.7728 -DE/DX = 0.0013 ! ! D4 D(6,1,2,9) -176.0371 -DE/DX = -0.0013 ! ! D5 D(7,1,2,3) 75.3009 -DE/DX = 0.0013 ! ! D6 D(7,1,2,9) -54.9634 -DE/DX = -0.0013 ! ! D7 D(1,2,3,4) 71.9999 -DE/DX = -0.0162 ! ! D8 D(1,2,3,8) -117.2264 -DE/DX = -0.0028 ! ! D9 D(9,2,3,4) -158.8046 -DE/DX = -0.0108 ! ! D10 D(9,2,3,8) 11.9691 -DE/DX = 0.0027 ! ! D11 D(1,2,9,10) -65.2127 -DE/DX = 0.0012 ! ! D12 D(1,2,9,11) 54.9036 -DE/DX = 0.0012 ! ! D13 D(1,2,9,12) 177.0598 -DE/DX = 0.0012 ! ! D14 D(3,2,9,10) 163.6488 -DE/DX = -0.0012 ! ! D15 D(3,2,9,11) -76.2349 -DE/DX = -0.0012 ! ! D16 D(3,2,9,12) 45.9213 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01615695 RMS(Int)= 0.00989799 Iteration 2 RMS(Cart)= 0.00026864 RMS(Int)= 0.00989472 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00989472 Iteration 1 RMS(Cart)= 0.00650837 RMS(Int)= 0.00397743 Iteration 2 RMS(Cart)= 0.00262087 RMS(Int)= 0.00442956 Iteration 3 RMS(Cart)= 0.00105476 RMS(Int)= 0.00482664 Iteration 4 RMS(Cart)= 0.00042440 RMS(Int)= 0.00501223 Iteration 5 RMS(Cart)= 0.00017075 RMS(Int)= 0.00509051 Iteration 6 RMS(Cart)= 0.00006870 RMS(Int)= 0.00512255 Iteration 7 RMS(Cart)= 0.00002764 RMS(Int)= 0.00513553 Iteration 8 RMS(Cart)= 0.00001112 RMS(Int)= 0.00514077 Iteration 9 RMS(Cart)= 0.00000447 RMS(Int)= 0.00514288 Iteration 10 RMS(Cart)= 0.00000180 RMS(Int)= 0.00514373 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00514407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044348 0.026058 0.019280 2 7 0 0.073503 0.399048 1.435971 3 6 0 1.175506 -0.148186 2.109433 4 8 0 2.304080 0.264266 2.013825 5 1 0 -0.751494 0.692937 -0.476087 6 1 0 0.925105 0.132184 -0.465192 7 1 0 -0.397475 -1.007225 -0.095553 8 1 0 0.897472 -0.838353 2.932234 9 6 0 -1.205893 0.153912 2.108604 10 1 0 -1.952835 0.832046 1.693988 11 1 0 -1.568063 -0.876333 1.981012 12 1 0 -1.116244 0.369646 3.172905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469702 0.000000 3 C 2.426345 1.402650 0.000000 4 O 3.090319 2.308150 1.205378 0.000000 5 H 1.090949 2.103083 3.332526 3.964839 0.000000 6 H 1.088951 2.100205 2.601923 2.839814 1.767921 7 H 1.097980 2.131899 2.841511 3.655758 1.777832 8 H 3.181122 2.109239 1.109340 2.009426 4.084188 9 C 2.393911 1.466077 2.400485 3.512986 2.679114 10 H 2.663942 2.088087 3.304538 4.306506 2.484310 11 H 2.642803 2.149047 2.841454 4.036773 3.027660 12 H 3.348487 2.105541 2.579000 3.612920 3.681399 6 7 8 9 10 6 H 0.000000 7 H 1.784406 0.000000 8 H 3.533441 3.297409 0.000000 9 C 3.341564 2.619177 2.467205 0.000000 10 H 3.665297 3.000753 3.528135 1.090731 0.000000 11 H 3.635506 2.387369 2.642939 1.099478 1.774539 12 H 4.178426 3.618732 2.360559 1.089640 1.760936 11 12 11 H 0.000000 12 H 1.782474 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8711501 4.0384470 2.9887787 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6987082923 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.57D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.026422 0.005101 0.010048 Rot= 0.999991 0.000149 0.002908 -0.002926 Ang= 0.47 deg. 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) = -248.569312319 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008662498 0.008622043 -0.003962425 2 7 -0.012372726 -0.017433883 -0.007046549 3 6 -0.001072446 0.024255342 0.023015880 4 8 0.002913802 -0.012187735 -0.013215362 5 1 0.000082039 -0.000016122 0.000080193 6 1 0.000073324 -0.000022377 -0.000628447 7 1 0.000080362 -0.000032583 -0.000173009 8 1 0.000787443 -0.003232609 -0.001853745 9 6 0.000868729 0.000020863 0.003542408 10 1 0.000286091 0.000063290 -0.000119435 11 1 0.000015978 -0.000036700 0.000078023 12 1 -0.000325093 0.000000471 0.000282469 ------------------------------------------------------------------- Cartesian Forces: Max 0.024255342 RMS 0.007730158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021271752 RMS 0.004294572 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00199 0.00299 0.01630 0.04055 0.06618 Eigenvalues --- 0.07293 0.07518 0.07770 0.13555 0.15008 Eigenvalues --- 0.15705 0.15892 0.16110 0.16492 0.17200 Eigenvalues --- 0.18197 0.19751 0.26874 0.32014 0.32189 Eigenvalues --- 0.33863 0.34256 0.34361 0.34748 0.35156 Eigenvalues --- 0.35592 0.38643 0.44007 0.866271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04831190D-03 EMin= 1.98942228D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04030206 RMS(Int)= 0.00137000 Iteration 2 RMS(Cart)= 0.00116005 RMS(Int)= 0.00037334 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00037334 Iteration 1 RMS(Cart)= 0.00004331 RMS(Int)= 0.00002597 Iteration 2 RMS(Cart)= 0.00001730 RMS(Int)= 0.00002891 Iteration 3 RMS(Cart)= 0.00000691 RMS(Int)= 0.00003148 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00003267 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00003317 Iteration 6 RMS(Cart)= 0.00000044 RMS(Int)= 0.00003337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77733 0.00163 0.00000 0.00270 0.00270 2.78003 R2 2.06160 -0.00010 0.00000 -0.00021 -0.00021 2.06139 R3 2.05782 0.00034 0.00000 0.00046 0.00046 2.05828 R4 2.07488 0.00002 0.00000 0.00086 0.00086 2.07575 R5 2.65062 0.00243 0.00000 0.01110 0.01110 2.66173 R6 2.77048 0.00099 0.00000 0.00273 0.00273 2.77321 R7 2.27783 -0.00039 0.00000 -0.00350 -0.00350 2.27433 R8 2.09635 0.00044 0.00000 0.00157 0.00157 2.09792 R9 2.06118 -0.00011 0.00000 -0.00014 -0.00014 2.06104 R10 2.07771 0.00002 0.00000 0.00059 0.00059 2.07831 R11 2.05912 0.00025 0.00000 0.00021 0.00021 2.05933 A1 1.91191 -0.00026 0.00000 -0.00319 -0.00319 1.90872 A2 1.90999 0.00075 0.00000 0.00177 0.00177 1.91176 A3 1.94490 0.00016 0.00000 0.00438 0.00437 1.94927 A4 1.89175 -0.00028 0.00000 -0.00127 -0.00127 1.89049 A5 1.89579 -0.00003 0.00000 -0.00037 -0.00037 1.89542 A6 1.90870 -0.00035 0.00000 -0.00148 -0.00149 1.90721 A7 2.01175 -0.00245 0.00000 -0.01833 -0.01819 1.99356 A8 1.90693 0.00993 0.00000 0.02667 0.02642 1.93335 A9 1.98242 -0.00390 0.00000 -0.02080 -0.02068 1.96175 A10 2.17004 0.00260 0.00000 0.00435 0.00294 2.17297 A11 1.98442 0.00192 0.00000 0.01142 0.01000 1.99442 A12 2.10177 0.00006 0.00000 0.00553 0.00409 2.10587 A13 1.89574 -0.00053 0.00000 -0.00109 -0.00109 1.89464 A14 1.97240 0.00002 0.00000 0.00058 0.00058 1.97298 A15 1.92115 0.00058 0.00000 0.00009 0.00009 1.92124 A16 1.88902 0.00018 0.00000 0.00045 0.00045 1.88948 A17 1.88025 -0.00005 0.00000 0.00013 0.00013 1.88038 A18 1.90283 -0.00021 0.00000 -0.00018 -0.00018 1.90265 D1 -2.87880 0.00065 0.00000 -0.03611 -0.03619 -2.91499 D2 1.14747 -0.00079 0.00000 -0.01579 -0.01571 1.13176 D3 -0.80708 0.00059 0.00000 -0.03850 -0.03858 -0.84566 D4 -3.06399 -0.00084 0.00000 -0.01818 -0.01810 -3.08209 D5 1.30610 0.00076 0.00000 -0.03633 -0.03641 1.26969 D6 -0.95082 -0.00068 0.00000 -0.01601 -0.01592 -0.96674 D7 1.36135 -0.02127 0.00000 0.00000 0.00000 1.36136 D8 -2.02782 -0.00066 0.00000 0.09696 0.09692 -1.93090 D9 -2.70252 -0.01290 0.00000 0.00233 0.00259 -2.69992 D10 0.19149 0.00771 0.00000 0.09929 0.09951 0.29101 D11 -1.14583 0.00108 0.00000 0.02000 0.01991 -1.12592 D12 0.95060 0.00095 0.00000 0.02019 0.02010 0.97071 D13 3.08265 0.00112 0.00000 0.02043 0.02034 3.10299 D14 2.86443 -0.00096 0.00000 0.03916 0.03925 2.90368 D15 -1.32232 -0.00109 0.00000 0.03935 0.03944 -1.28288 D16 0.80973 -0.00092 0.00000 0.03959 0.03968 0.84941 Item Value Threshold Converged? Maximum Force 0.004234 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.127195 0.001800 NO RMS Displacement 0.040234 0.001200 NO Predicted change in Energy=-5.344766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033385 0.027219 0.015299 2 7 0 0.060276 0.415142 1.431266 3 6 0 1.159880 -0.143069 2.111865 4 8 0 2.291453 0.256994 2.022622 5 1 0 -0.757145 0.669337 -0.488473 6 1 0 0.935398 0.161623 -0.464013 7 1 0 -0.352674 -1.017552 -0.099039 8 1 0 0.887309 -0.905662 2.871233 9 6 0 -1.209887 0.168346 2.123647 10 1 0 -1.972427 0.817660 1.691840 11 1 0 -1.553301 -0.872689 2.035015 12 1 0 -1.116183 0.422651 3.179158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471129 0.000000 3 C 2.418361 1.408525 0.000000 4 O 3.080099 2.313625 1.203525 0.000000 5 H 1.090839 2.101949 3.331178 3.971092 0.000000 6 H 1.089195 2.102902 2.603532 2.833961 1.767223 7 H 1.098438 2.136580 2.817913 3.621784 1.777878 8 H 3.142340 2.121794 1.110172 2.010853 4.058629 9 C 2.418513 1.467520 2.390170 3.503919 2.697987 10 H 2.682437 2.088492 3.303145 4.313285 2.500534 11 H 2.683139 2.150966 2.810623 4.007302 3.062629 12 H 3.367317 2.106950 2.576745 3.602360 3.693410 6 7 8 9 10 6 H 0.000000 7 H 1.784037 0.000000 8 H 3.502182 3.220650 0.000000 9 C 3.361291 2.661108 2.471965 0.000000 10 H 3.678795 3.032960 3.541030 1.090657 0.000000 11 H 3.675401 2.452891 2.580101 1.099792 1.775026 12 H 4.189250 3.661107 2.423471 1.089751 1.761052 11 12 11 H 0.000000 12 H 1.782707 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7322706 4.0669391 2.9952600 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5842361614 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.56D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.004665 0.006454 0.003533 Rot= 0.999998 0.000463 0.001040 0.001493 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.569843988 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005724569 0.007844469 -0.002316161 2 7 -0.007354884 -0.015306022 -0.001317934 3 6 -0.000735745 0.016065738 0.014344675 4 8 0.002216887 -0.008500391 -0.010455342 5 1 -0.000041380 -0.000001031 0.000062629 6 1 0.000012086 0.000030544 0.000053364 7 1 -0.000033683 -0.000031871 -0.000042226 8 1 -0.000056606 -0.000104591 -0.000066207 9 6 0.000263590 0.000093342 -0.000308751 10 1 0.000029921 -0.000031137 -0.000017026 11 1 -0.000059081 -0.000079070 0.000069215 12 1 0.000034326 0.000020019 -0.000006238 ------------------------------------------------------------------- Cartesian Forces: Max 0.016065738 RMS 0.005377176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015334753 RMS 0.002951490 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.32D-04 DEPred=-5.34D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.7728D-01 5.3595D-01 Trust test= 9.95D-01 RLast= 1.79D-01 DXMaxT set to 5.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00299 0.01675 0.03888 0.06609 Eigenvalues --- 0.07281 0.07517 0.07774 0.13545 0.15001 Eigenvalues --- 0.15685 0.15888 0.16109 0.16388 0.17212 Eigenvalues --- 0.18136 0.19851 0.26834 0.32018 0.32291 Eigenvalues --- 0.33864 0.34256 0.34360 0.34751 0.35165 Eigenvalues --- 0.35661 0.38642 0.44034 0.866251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.28542073D-06 EMin= 1.98683481D-03 Quartic linear search produced a step of 0.03827. Iteration 1 RMS(Cart)= 0.00889860 RMS(Int)= 0.00005936 Iteration 2 RMS(Cart)= 0.00005988 RMS(Int)= 0.00001516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001516 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78003 -0.00027 0.00010 -0.00069 -0.00058 2.77945 R2 2.06139 -0.00000 -0.00001 -0.00006 -0.00006 2.06132 R3 2.05828 -0.00001 0.00002 -0.00005 -0.00003 2.05825 R4 2.07575 0.00004 0.00003 0.00023 0.00026 2.07601 R5 2.66173 0.00000 0.00042 0.00001 0.00043 2.66216 R6 2.77321 -0.00036 0.00010 -0.00092 -0.00081 2.77240 R7 2.27433 0.00003 -0.00013 -0.00004 -0.00018 2.27416 R8 2.09792 0.00004 0.00006 0.00020 0.00026 2.09818 R9 2.06104 -0.00003 -0.00001 -0.00023 -0.00023 2.06081 R10 2.07831 0.00009 0.00002 0.00034 0.00036 2.07867 R11 2.05933 0.00000 0.00001 0.00004 0.00005 2.05938 A1 1.90872 -0.00010 -0.00012 -0.00088 -0.00100 1.90771 A2 1.91176 -0.00008 0.00007 -0.00035 -0.00028 1.91147 A3 1.94927 0.00009 0.00017 0.00095 0.00112 1.95039 A4 1.89049 0.00007 -0.00005 0.00047 0.00042 1.89091 A5 1.89542 -0.00001 -0.00001 -0.00027 -0.00028 1.89514 A6 1.90721 0.00003 -0.00006 0.00007 0.00001 1.90722 A7 1.99356 -0.00102 -0.00070 -0.00210 -0.00279 1.99076 A8 1.93335 0.00476 0.00101 -0.00111 -0.00011 1.93324 A9 1.96175 -0.00069 -0.00079 -0.00005 -0.00084 1.96091 A10 2.17297 0.00065 0.00011 0.00027 0.00032 2.17330 A11 1.99442 0.00046 0.00038 -0.00065 -0.00032 1.99410 A12 2.10587 0.00058 0.00016 0.00055 0.00065 2.10652 A13 1.89464 -0.00003 -0.00004 -0.00034 -0.00038 1.89426 A14 1.97298 0.00012 0.00002 0.00105 0.00107 1.97405 A15 1.92124 -0.00008 0.00000 -0.00056 -0.00056 1.92068 A16 1.88948 -0.00002 0.00002 -0.00005 -0.00004 1.88944 A17 1.88038 0.00003 0.00001 0.00014 0.00015 1.88053 A18 1.90265 -0.00003 -0.00001 -0.00026 -0.00027 1.90239 D1 -2.91499 0.00116 -0.00139 -0.00577 -0.00716 -2.92215 D2 1.13176 -0.00118 -0.00060 -0.00298 -0.00358 1.12818 D3 -0.84566 0.00114 -0.00148 -0.00593 -0.00741 -0.85307 D4 -3.08209 -0.00120 -0.00069 -0.00314 -0.00383 -3.08592 D5 1.26969 0.00118 -0.00139 -0.00546 -0.00685 1.26284 D6 -0.96674 -0.00116 -0.00061 -0.00267 -0.00327 -0.97002 D7 1.36136 -0.01533 0.00000 0.00000 -0.00000 1.36135 D8 -1.93090 -0.00250 0.00371 0.00134 0.00505 -1.92585 D9 -2.69992 -0.01018 0.00010 -0.00340 -0.00329 -2.70321 D10 0.29101 0.00265 0.00381 -0.00206 0.00176 0.29276 D11 -1.12592 0.00103 0.00076 0.01429 0.01505 -1.11087 D12 0.97071 0.00106 0.00077 0.01466 0.01542 0.98613 D13 3.10299 0.00105 0.00078 0.01464 0.01542 3.11841 D14 2.90368 -0.00101 0.00150 0.01813 0.01963 2.92331 D15 -1.28288 -0.00098 0.00151 0.01849 0.02000 -1.26287 D16 0.84941 -0.00099 0.00152 0.01848 0.02000 0.86940 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.029402 0.001800 NO RMS Displacement 0.008898 0.001200 NO Predicted change in Energy=-2.605574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032820 0.029819 0.016583 2 7 0 0.060352 0.417205 1.432409 3 6 0 1.158911 -0.146120 2.110950 4 8 0 2.291815 0.249803 2.021387 5 1 0 -0.759748 0.669785 -0.485287 6 1 0 0.935069 0.168797 -0.463197 7 1 0 -0.348215 -1.016101 -0.099368 8 1 0 0.884444 -0.912734 2.865775 9 6 0 -1.209458 0.169367 2.124153 10 1 0 -1.975398 0.807316 1.681862 11 1 0 -1.545373 -0.875347 2.048680 12 1 0 -1.120265 0.438210 3.176473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470820 0.000000 3 C 2.416103 1.408753 0.000000 4 O 3.077590 2.313946 1.203432 0.000000 5 H 1.090805 2.100933 3.329775 3.971377 0.000000 6 H 1.089180 2.102417 2.602981 2.832045 1.767451 7 H 1.098575 2.137202 2.813148 3.615228 1.777781 8 H 3.138101 2.121887 1.110311 2.011262 4.054301 9 C 2.417809 1.467089 2.389325 3.503704 2.694779 10 H 2.674185 2.087748 3.304095 4.316851 2.488625 11 H 2.690086 2.151473 2.801571 3.998840 3.070119 12 H 3.366635 2.106195 2.582910 3.607216 3.686745 6 7 8 9 10 6 H 0.000000 7 H 1.784145 0.000000 8 H 3.500618 3.212820 0.000000 9 C 3.360562 2.662915 2.470905 0.000000 10 H 3.671485 3.024129 3.541033 1.090534 0.000000 11 H 3.681353 2.463151 2.563797 1.099983 1.775058 12 H 4.188577 3.666363 2.437302 1.089776 1.761066 11 12 11 H 0.000000 12 H 1.782714 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7383103 4.0689182 2.9975276 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6194436829 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.54D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000920 0.002328 0.000078 Rot= 0.999999 -0.000492 -0.000122 0.000871 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.569846469 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005601200 0.007788927 -0.002593925 2 7 -0.007053622 -0.015244159 -0.001241311 3 6 -0.000638951 0.015644740 0.014149099 4 8 0.002078575 -0.008304090 -0.010285598 5 1 -0.000005871 -0.000002639 -0.000021139 6 1 -0.000004775 0.000002357 0.000005138 7 1 -0.000009772 0.000008701 0.000011840 8 1 -0.000010621 0.000019991 0.000015903 9 6 0.000075734 0.000111985 -0.000062140 10 1 -0.000023220 -0.000002123 0.000010497 11 1 -0.000001822 -0.000002196 -0.000007304 12 1 -0.000006856 -0.000021494 0.000018940 ------------------------------------------------------------------- Cartesian Forces: Max 0.015644740 RMS 0.005288637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015084767 RMS 0.002901303 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 14 out of 61 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 DE= -2.48D-06 DEPred=-2.61D-06 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 9.0135D-01 1.3856D-01 Trust test= 9.52D-01 RLast= 4.62D-02 DXMaxT set to 5.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00216 0.00286 0.01717 0.03823 0.06619 Eigenvalues --- 0.07262 0.07518 0.07790 0.13451 0.14992 Eigenvalues --- 0.15730 0.15879 0.16026 0.16266 0.17195 Eigenvalues --- 0.18039 0.19722 0.26876 0.32030 0.32265 Eigenvalues --- 0.33862 0.34254 0.34362 0.34743 0.35192 Eigenvalues --- 0.35659 0.38870 0.44186 0.866321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.67523421D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74434 0.25566 Iteration 1 RMS(Cart)= 0.00227068 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77945 0.00009 0.00015 -0.00007 0.00007 2.77952 R2 2.06132 0.00001 0.00002 0.00004 0.00006 2.06138 R3 2.05825 -0.00001 0.00001 -0.00002 -0.00001 2.05824 R4 2.07601 -0.00001 -0.00007 0.00005 -0.00002 2.07599 R5 2.66216 0.00004 -0.00011 0.00010 -0.00001 2.66215 R6 2.77240 -0.00007 0.00021 -0.00054 -0.00033 2.77207 R7 2.27416 -0.00001 0.00005 -0.00003 0.00001 2.27417 R8 2.09818 -0.00000 -0.00007 0.00006 -0.00000 2.09818 R9 2.06081 0.00001 0.00006 -0.00000 0.00006 2.06087 R10 2.07867 0.00000 -0.00009 0.00011 0.00001 2.07868 R11 2.05938 0.00001 -0.00001 0.00005 0.00003 2.05941 A1 1.90771 0.00003 0.00026 0.00001 0.00026 1.90798 A2 1.91147 -0.00001 0.00007 -0.00009 -0.00002 1.91146 A3 1.95039 -0.00002 -0.00029 0.00009 -0.00019 1.95020 A4 1.89091 -0.00001 -0.00011 0.00005 -0.00006 1.89085 A5 1.89514 -0.00001 0.00007 -0.00017 -0.00010 1.89504 A6 1.90722 0.00001 -0.00000 0.00012 0.00011 1.90733 A7 1.99076 -0.00089 0.00071 -0.00055 0.00017 1.99093 A8 1.93324 0.00474 0.00003 0.00032 0.00035 1.93358 A9 1.96091 -0.00075 0.00021 0.00056 0.00078 1.96168 A10 2.17330 0.00052 -0.00008 0.00009 0.00001 2.17330 A11 1.99410 0.00052 0.00008 -0.00019 -0.00010 1.99400 A12 2.10652 0.00055 -0.00017 0.00015 -0.00001 2.10651 A13 1.89426 0.00004 0.00010 0.00018 0.00028 1.89454 A14 1.97405 -0.00002 -0.00027 0.00013 -0.00014 1.97390 A15 1.92068 0.00002 0.00014 -0.00002 0.00013 1.92081 A16 1.88944 -0.00001 0.00001 -0.00010 -0.00009 1.88936 A17 1.88053 -0.00001 -0.00004 0.00004 0.00001 1.88053 A18 1.90239 -0.00001 0.00007 -0.00025 -0.00018 1.90221 D1 -2.92215 0.00116 0.00183 -0.00026 0.00157 -2.92058 D2 1.12818 -0.00116 0.00092 -0.00086 0.00006 1.12824 D3 -0.85307 0.00116 0.00189 -0.00025 0.00164 -0.85143 D4 -3.08592 -0.00115 0.00098 -0.00085 0.00013 -3.08579 D5 1.26284 0.00116 0.00175 -0.00011 0.00164 1.26448 D6 -0.97002 -0.00116 0.00084 -0.00070 0.00013 -0.96988 D7 1.36135 -0.01508 0.00000 0.00000 0.00000 1.36136 D8 -1.92585 -0.00264 -0.00129 0.00046 -0.00083 -1.92669 D9 -2.70321 -0.00992 0.00084 0.00045 0.00130 -2.70191 D10 0.29276 0.00252 -0.00045 0.00092 0.00047 0.29323 D11 -1.11087 0.00106 -0.00385 -0.00015 -0.00400 -1.11487 D12 0.98613 0.00106 -0.00394 -0.00007 -0.00401 0.98212 D13 3.11841 0.00104 -0.00394 -0.00031 -0.00425 3.11416 D14 2.92331 -0.00107 -0.00502 -0.00014 -0.00516 2.91815 D15 -1.26287 -0.00107 -0.00511 -0.00005 -0.00517 -1.26804 D16 0.86940 -0.00109 -0.00511 -0.00029 -0.00540 0.86400 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007266 0.001800 NO RMS Displacement 0.002271 0.001200 NO Predicted change in Energy=-2.701552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032795 0.029001 0.016458 2 7 0 0.060035 0.416550 1.432302 3 6 0 1.159217 -0.145380 2.110983 4 8 0 2.291663 0.251875 2.021446 5 1 0 -0.759292 0.669044 -0.486007 6 1 0 0.935329 0.167501 -0.462973 7 1 0 -0.348610 -1.016808 -0.099252 8 1 0 0.885448 -0.911608 2.866451 9 6 0 -1.209725 0.169394 2.124011 10 1 0 -1.974733 0.810411 1.684478 11 1 0 -1.547945 -0.874345 2.045299 12 1 0 -1.119279 0.434365 3.177225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470859 0.000000 3 C 2.416265 1.408749 0.000000 4 O 3.077785 2.313952 1.203438 0.000000 5 H 1.090836 2.101180 3.329913 3.971105 0.000000 6 H 1.089174 2.102435 2.602551 2.831802 1.767432 7 H 1.098565 2.137093 2.813906 3.616346 1.777734 8 H 3.138531 2.121814 1.110309 2.011260 4.054948 9 C 2.417986 1.466914 2.389798 3.503861 2.695317 10 H 2.676568 2.087821 3.304101 4.315976 2.491644 11 H 2.688477 2.151226 2.804359 4.001441 3.067822 12 H 3.366782 2.106147 2.581572 3.606058 3.688351 6 7 8 9 10 6 H 0.000000 7 H 1.784203 0.000000 8 H 3.500290 3.213932 0.000000 9 C 3.360617 2.662985 2.471746 0.000000 10 H 3.673329 3.027325 3.541616 1.090564 0.000000 11 H 3.680152 2.461259 2.568478 1.099990 1.775034 12 H 4.188517 3.665397 2.434575 1.089794 1.761109 11 12 11 H 0.000000 12 H 1.782620 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7377372 4.0684277 2.9971477 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6145541314 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.54D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000058 -0.000714 -0.000019 Rot= 1.000000 0.000155 0.000015 -0.000234 Ang= 0.03 deg. 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) = -248.569846749 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005566915 0.007813452 -0.002550487 2 7 -0.006942158 -0.015179911 -0.001365349 3 6 -0.000753496 0.015694592 0.014242842 4 8 0.002097704 -0.008339015 -0.010327227 5 1 -0.000001342 -0.000000669 0.000001663 6 1 -0.000002981 0.000001117 0.000005641 7 1 -0.000003059 0.000002616 0.000005876 8 1 -0.000000338 0.000004583 0.000006341 9 6 0.000054573 0.000011172 -0.000024339 10 1 -0.000001864 -0.000000509 0.000000089 11 1 -0.000009801 -0.000006625 0.000003272 12 1 -0.000004154 -0.000000804 0.000001678 ------------------------------------------------------------------- Cartesian Forces: Max 0.015694592 RMS 0.005295110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015125520 RMS 0.002909226 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 14 out of 61 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= -2.81D-07 DEPred=-2.70D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.20D-02 DXMaxT set to 5.36D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00216 0.00283 0.01857 0.03852 0.06625 Eigenvalues --- 0.07248 0.07513 0.07788 0.13173 0.14976 Eigenvalues --- 0.15003 0.15781 0.16035 0.16281 0.17154 Eigenvalues --- 0.17954 0.19641 0.26826 0.31987 0.32154 Eigenvalues --- 0.33858 0.34239 0.34368 0.34727 0.35197 Eigenvalues --- 0.35533 0.37830 0.44067 0.866531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.95206904D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91317 0.05840 0.02843 Iteration 1 RMS(Cart)= 0.00010529 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77952 0.00003 0.00001 0.00007 0.00008 2.77961 R2 2.06138 -0.00000 -0.00000 0.00001 0.00000 2.06138 R3 2.05824 -0.00000 0.00000 -0.00002 -0.00002 2.05823 R4 2.07599 -0.00000 -0.00001 -0.00000 -0.00001 2.07598 R5 2.66215 0.00000 -0.00001 0.00004 0.00003 2.66218 R6 2.77207 -0.00004 0.00005 -0.00018 -0.00013 2.77194 R7 2.27417 -0.00001 0.00000 -0.00001 -0.00001 2.27416 R8 2.09818 0.00000 -0.00001 0.00001 0.00000 2.09818 R9 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R10 2.07868 0.00001 -0.00001 0.00004 0.00003 2.07871 R11 2.05941 0.00000 -0.00000 0.00001 0.00001 2.05942 A1 1.90798 -0.00000 0.00001 -0.00001 -0.00001 1.90797 A2 1.91146 -0.00000 0.00001 -0.00004 -0.00003 1.91143 A3 1.95020 -0.00001 -0.00001 -0.00002 -0.00003 1.95016 A4 1.89085 0.00000 -0.00001 0.00003 0.00002 1.89087 A5 1.89504 0.00000 0.00002 -0.00002 -0.00001 1.89503 A6 1.90733 0.00001 -0.00001 0.00007 0.00006 1.90739 A7 1.99093 -0.00084 0.00006 -0.00023 -0.00016 1.99077 A8 1.93358 0.00473 -0.00003 0.00003 -0.00000 1.93358 A9 1.96168 -0.00081 -0.00004 0.00005 0.00001 1.96169 A10 2.17330 0.00052 -0.00001 -0.00003 -0.00004 2.17326 A11 1.99400 0.00054 0.00002 -0.00001 0.00001 1.99401 A12 2.10651 0.00054 -0.00002 0.00003 0.00001 2.10652 A13 1.89454 -0.00000 -0.00001 0.00003 0.00002 1.89456 A14 1.97390 0.00001 -0.00002 0.00008 0.00006 1.97396 A15 1.92081 0.00001 0.00000 0.00003 0.00004 1.92084 A16 1.88936 -0.00001 0.00001 -0.00005 -0.00005 1.88931 A17 1.88053 -0.00000 -0.00000 -0.00002 -0.00003 1.88051 A18 1.90221 -0.00001 0.00002 -0.00007 -0.00005 1.90216 D1 -2.92058 0.00113 0.00007 -0.00009 -0.00003 -2.92061 D2 1.12824 -0.00113 0.00010 0.00000 0.00010 1.12834 D3 -0.85143 0.00113 0.00007 -0.00009 -0.00002 -0.85145 D4 -3.08579 -0.00113 0.00010 0.00001 0.00010 -3.08569 D5 1.26448 0.00113 0.00005 -0.00004 0.00001 1.26449 D6 -0.96988 -0.00113 0.00008 0.00005 0.00013 -0.96975 D7 1.36136 -0.01513 -0.00000 0.00000 0.00000 1.36136 D8 -1.92669 -0.00261 -0.00007 -0.00006 -0.00013 -1.92682 D9 -2.70191 -0.00998 -0.00002 -0.00013 -0.00014 -2.70204 D10 0.29323 0.00253 -0.00009 -0.00017 -0.00027 0.29297 D11 -1.11487 0.00107 -0.00008 -0.00015 -0.00023 -1.11510 D12 0.98212 0.00107 -0.00009 -0.00015 -0.00024 0.98188 D13 3.11416 0.00107 -0.00007 -0.00016 -0.00023 3.11393 D14 2.91815 -0.00107 -0.00011 0.00009 -0.00001 2.91814 D15 -1.26804 -0.00107 -0.00012 0.00010 -0.00002 -1.26806 D16 0.86400 -0.00107 -0.00010 0.00008 -0.00002 0.86399 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-9.287310D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4709 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4087 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4669 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2034 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1103 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.3191 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5185 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.738 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.3375 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.5777 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.2821 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.0721 -DE/DX = -0.0008 ! ! A8 A(1,2,9) 110.786 -DE/DX = 0.0047 ! ! A9 A(3,2,9) 112.3962 -DE/DX = -0.0008 ! ! A10 A(2,3,4) 124.5211 -DE/DX = 0.0005 ! ! A11 A(2,3,8) 114.2477 -DE/DX = 0.0005 ! ! A12 A(4,3,8) 120.6939 -DE/DX = 0.0005 ! ! A13 A(2,9,10) 108.5492 -DE/DX = 0.0 ! ! A14 A(2,9,11) 113.0964 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.0541 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2521 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.7467 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.9886 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -167.3372 -DE/DX = 0.0011 ! ! D2 D(5,1,2,9) 64.6435 -DE/DX = -0.0011 ! ! D3 D(6,1,2,3) -48.7834 -DE/DX = 0.0011 ! ! D4 D(6,1,2,9) -176.8027 -DE/DX = -0.0011 ! ! D5 D(7,1,2,3) 72.4492 -DE/DX = 0.0011 ! ! D6 D(7,1,2,9) -55.5701 -DE/DX = -0.0011 ! ! D7 D(1,2,3,4) 77.9999 -DE/DX = -0.0151 ! ! D8 D(1,2,3,8) -110.391 -DE/DX = -0.0026 ! ! D9 D(9,2,3,4) -154.808 -DE/DX = -0.01 ! ! D10 D(9,2,3,8) 16.8011 -DE/DX = 0.0025 ! ! D11 D(1,2,9,10) -63.8774 -DE/DX = 0.0011 ! ! D12 D(1,2,9,11) 56.2714 -DE/DX = 0.0011 ! ! D13 D(1,2,9,12) 178.4284 -DE/DX = 0.0011 ! ! D14 D(3,2,9,10) 167.1978 -DE/DX = -0.0011 ! ! D15 D(3,2,9,11) -72.6534 -DE/DX = -0.0011 ! ! D16 D(3,2,9,12) 49.5036 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01648050 RMS(Int)= 0.00986868 Iteration 2 RMS(Cart)= 0.00027150 RMS(Int)= 0.00986531 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00986531 Iteration 1 RMS(Cart)= 0.00659545 RMS(Int)= 0.00394183 Iteration 2 RMS(Cart)= 0.00263928 RMS(Int)= 0.00438909 Iteration 3 RMS(Cart)= 0.00105564 RMS(Int)= 0.00477928 Iteration 4 RMS(Cart)= 0.00042216 RMS(Int)= 0.00496041 Iteration 5 RMS(Cart)= 0.00016882 RMS(Int)= 0.00503631 Iteration 6 RMS(Cart)= 0.00006751 RMS(Int)= 0.00506719 Iteration 7 RMS(Cart)= 0.00002700 RMS(Int)= 0.00507962 Iteration 8 RMS(Cart)= 0.00001080 RMS(Int)= 0.00508460 Iteration 9 RMS(Cart)= 0.00000432 RMS(Int)= 0.00508660 Iteration 10 RMS(Cart)= 0.00000173 RMS(Int)= 0.00508739 Iteration 11 RMS(Cart)= 0.00000069 RMS(Int)= 0.00508771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046425 0.025942 0.021568 2 7 0 0.077730 0.421638 1.432824 3 6 0 1.173562 -0.155265 2.104365 4 8 0 2.293572 0.284469 2.075224 5 1 0 -0.773105 0.672697 -0.471970 6 1 0 0.914587 0.147708 -0.476386 7 1 0 -0.378795 -1.016106 -0.081069 8 1 0 0.889523 -0.920467 2.857083 9 6 0 -1.198396 0.170117 2.110982 10 1 0 -1.958228 0.817430 1.671685 11 1 0 -1.538257 -0.871977 2.018444 12 1 0 -1.116451 0.423815 3.167672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470929 0.000000 3 C 2.420588 1.408770 0.000000 4 O 3.124087 2.311157 1.203593 0.000000 5 H 1.090842 2.101235 3.333547 4.005424 0.000000 6 H 1.089187 2.102487 2.611348 2.903621 1.767466 7 H 1.098576 2.137147 2.815490 3.671871 1.777734 8 H 3.132385 2.118671 1.110314 2.008613 4.047851 9 C 2.390287 1.466853 2.394180 3.494022 2.665539 10 H 2.646569 2.087780 3.307786 4.304031 2.453715 11 H 2.649403 2.151233 2.806246 4.002936 3.028801 12 H 3.346824 2.106127 2.590389 3.583450 3.664263 6 7 8 9 10 6 H 0.000000 7 H 1.784258 0.000000 8 H 3.500521 3.201643 0.000000 9 C 3.340609 2.623730 2.470919 0.000000 10 H 3.649082 2.988077 3.540499 1.090569 0.000000 11 H 3.644225 2.402724 2.569004 1.100013 1.775024 12 H 4.180970 3.629301 2.434643 1.089803 1.761107 11 12 11 H 0.000000 12 H 1.782616 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8465412 4.0248252 2.9956264 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6213559139 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.44D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.027390 0.005320 0.010388 Rot= 0.999992 0.000081 0.003106 -0.002659 Ang= 0.47 deg. 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) = -248.566777814 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008469988 0.007708595 -0.003945200 2 7 -0.011563405 -0.015103276 -0.007217264 3 6 -0.002160555 0.020793578 0.023094255 4 8 0.003209313 -0.010418222 -0.013033768 5 1 0.000094532 -0.000018192 0.000092767 6 1 0.000069747 -0.000049584 -0.000625589 7 1 0.000078407 -0.000042101 -0.000156866 8 1 0.000918166 -0.003078960 -0.002173349 9 6 0.000879919 0.000203199 0.003730808 10 1 0.000288680 0.000058961 -0.000115603 11 1 0.000047074 -0.000039879 0.000062332 12 1 -0.000331867 -0.000014119 0.000287477 ------------------------------------------------------------------- Cartesian Forces: Max 0.023094255 RMS 0.007169132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020084279 RMS 0.004074178 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00216 0.00283 0.01883 0.03896 0.06624 Eigenvalues --- 0.07249 0.07514 0.07788 0.13163 0.14845 Eigenvalues --- 0.14999 0.15769 0.16013 0.16279 0.17116 Eigenvalues --- 0.17935 0.19583 0.26846 0.31991 0.32141 Eigenvalues --- 0.33858 0.34238 0.34367 0.34725 0.35196 Eigenvalues --- 0.35528 0.37821 0.44068 0.866531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11116023D-03 EMin= 2.16306877D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04209520 RMS(Int)= 0.00151554 Iteration 2 RMS(Cart)= 0.00127159 RMS(Int)= 0.00040309 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00040309 Iteration 1 RMS(Cart)= 0.00004534 RMS(Int)= 0.00002660 Iteration 2 RMS(Cart)= 0.00001801 RMS(Int)= 0.00002962 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00003223 Iteration 4 RMS(Cart)= 0.00000284 RMS(Int)= 0.00003343 Iteration 5 RMS(Cart)= 0.00000113 RMS(Int)= 0.00003393 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77965 0.00167 0.00000 0.00133 0.00133 2.78099 R2 2.06139 -0.00012 0.00000 -0.00012 -0.00012 2.06127 R3 2.05827 0.00034 0.00000 0.00045 0.00045 2.05872 R4 2.07601 0.00003 0.00000 0.00120 0.00120 2.07721 R5 2.66219 0.00230 0.00000 0.01126 0.01126 2.67345 R6 2.77195 0.00103 0.00000 0.00148 0.00148 2.77343 R7 2.27446 -0.00050 0.00000 -0.00371 -0.00371 2.27075 R8 2.09819 0.00041 0.00000 0.00179 0.00179 2.09998 R9 2.06088 -0.00012 0.00000 -0.00028 -0.00028 2.06060 R10 2.07872 0.00002 0.00000 0.00091 0.00091 2.07963 R11 2.05943 0.00025 0.00000 0.00029 0.00029 2.05972 A1 1.90796 -0.00026 0.00000 -0.00334 -0.00334 1.90463 A2 1.91143 0.00075 0.00000 0.00126 0.00125 1.91269 A3 1.95017 0.00013 0.00000 0.00500 0.00500 1.95517 A4 1.89088 -0.00027 0.00000 -0.00089 -0.00089 1.88999 A5 1.89502 -0.00002 0.00000 -0.00089 -0.00089 1.89413 A6 1.90739 -0.00035 0.00000 -0.00133 -0.00134 1.90605 A7 1.99637 -0.00244 0.00000 -0.02112 -0.02096 1.97541 A8 1.90076 0.00986 0.00000 0.02861 0.02834 1.92910 A9 1.96722 -0.00384 0.00000 -0.02012 -0.01996 1.94726 A10 2.16843 0.00229 0.00000 0.00406 0.00253 2.17096 A11 1.98930 0.00177 0.00000 0.01034 0.00881 1.99811 A12 2.10164 0.00000 0.00000 0.00644 0.00490 2.10653 A13 1.89455 -0.00052 0.00000 -0.00070 -0.00070 1.89385 A14 1.97397 -0.00004 0.00000 0.00089 0.00089 1.97485 A15 1.92084 0.00061 0.00000 -0.00059 -0.00059 1.92025 A16 1.88931 0.00019 0.00000 0.00061 0.00061 1.88992 A17 1.88051 -0.00005 0.00000 0.00053 0.00053 1.88104 A18 1.90216 -0.00020 0.00000 -0.00072 -0.00072 1.90144 D1 -2.92849 0.00049 0.00000 -0.03387 -0.03397 -2.96246 D2 1.13621 -0.00063 0.00000 -0.01423 -0.01414 1.12207 D3 -0.85932 0.00045 0.00000 -0.03619 -0.03629 -0.89561 D4 -3.07781 -0.00067 0.00000 -0.01654 -0.01645 -3.09427 D5 1.25662 0.00061 0.00000 -0.03373 -0.03382 1.22280 D6 -0.96187 -0.00051 0.00000 -0.01408 -0.01398 -0.97585 D7 1.46607 -0.02008 0.00000 0.00000 0.00000 1.46608 D8 -1.90842 -0.00054 0.00000 0.10119 0.10113 -1.80729 D9 -2.63325 -0.01179 0.00000 0.00477 0.00506 -2.62818 D10 0.27544 0.00775 0.00000 0.10596 0.10619 0.38163 D11 -1.12258 0.00093 0.00000 0.01980 0.01971 -1.10286 D12 0.97441 0.00079 0.00000 0.02066 0.02057 0.99497 D13 3.10646 0.00094 0.00000 0.01991 0.01982 3.12628 D14 2.92562 -0.00079 0.00000 0.04026 0.04035 2.96596 D15 -1.26059 -0.00093 0.00000 0.04111 0.04120 -1.21939 D16 0.87146 -0.00078 0.00000 0.04037 0.04046 0.91192 Item Value Threshold Converged? Maximum Force 0.004403 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.134965 0.001800 NO RMS Displacement 0.042022 0.001200 NO Predicted change in Energy=-5.685642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034279 0.026432 0.019098 2 7 0 0.062724 0.437452 1.428835 3 6 0 1.156372 -0.150901 2.106501 4 8 0 2.278811 0.277501 2.083784 5 1 0 -0.775690 0.648284 -0.484296 6 1 0 0.926840 0.175350 -0.471741 7 1 0 -0.333590 -1.026238 -0.083672 8 1 0 0.881748 -0.986500 2.785663 9 6 0 -1.203440 0.185174 2.126791 10 1 0 -1.978745 0.801852 1.671128 11 1 0 -1.523893 -0.866362 2.075159 12 1 0 -1.117544 0.477954 3.173171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471634 0.000000 3 C 2.409637 1.414729 0.000000 4 O 3.110683 2.316373 1.201630 0.000000 5 H 1.090778 2.099395 3.329233 4.007804 0.000000 6 H 1.089426 2.104183 2.608918 2.892916 1.767041 7 H 1.099210 2.141759 2.789814 3.636240 1.777632 8 H 3.085291 2.130592 1.111263 2.010502 4.014007 9 C 2.415473 1.467637 2.383710 3.483741 2.686116 10 H 2.666726 2.087843 3.305488 4.309526 2.473212 11 H 2.691360 2.152909 2.774290 3.971027 3.066720 12 H 3.365340 2.106508 2.589196 3.572419 3.677355 6 7 8 9 10 6 H 0.000000 7 H 1.784123 0.000000 8 H 3.458701 3.116362 0.000000 9 C 3.360143 2.666516 2.480915 0.000000 10 H 3.664262 3.021220 3.552860 1.090422 0.000000 11 H 3.684828 2.470412 2.511246 1.100492 1.775689 12 H 4.190042 3.672084 2.508376 1.089958 1.761451 11 12 11 H 0.000000 12 H 1.782676 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7055655 4.0579506 3.0050466 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5522641383 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.41D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.005828 0.006186 0.004057 Rot= 0.999998 0.000470 0.001105 0.001468 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.567346548 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005218597 0.006764374 -0.002487228 2 7 -0.006369875 -0.013021249 -0.001165922 3 6 -0.001349716 0.013072777 0.013499544 4 8 0.002483063 -0.006871808 -0.009728847 5 1 -0.000026180 -0.000015507 0.000030766 6 1 -0.000003172 0.000021590 0.000009083 7 1 0.000014060 0.000000925 -0.000001326 8 1 -0.000025262 -0.000096044 -0.000113840 9 6 0.000108061 0.000160464 -0.000049170 10 1 -0.000045959 -0.000013930 -0.000021752 11 1 0.000007178 -0.000017920 0.000007382 12 1 -0.000010794 0.000016327 0.000021309 ------------------------------------------------------------------- Cartesian Forces: Max 0.013499544 RMS 0.004695531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013763028 RMS 0.002643225 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.69D-04 DEPred=-5.69D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 9.0135D-01 5.5253D-01 Trust test= 1.00D+00 RLast= 1.84D-01 DXMaxT set to 5.53D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00283 0.01915 0.03775 0.06618 Eigenvalues --- 0.07233 0.07514 0.07793 0.13149 0.14862 Eigenvalues --- 0.14978 0.15742 0.16022 0.16260 0.17119 Eigenvalues --- 0.17928 0.19496 0.26779 0.31991 0.32143 Eigenvalues --- 0.33858 0.34237 0.34368 0.34726 0.35196 Eigenvalues --- 0.35530 0.37804 0.44024 0.866531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.05281976D-06 EMin= 2.16893751D-03 Quartic linear search produced a step of 0.04509. Iteration 1 RMS(Cart)= 0.00762835 RMS(Int)= 0.00003716 Iteration 2 RMS(Cart)= 0.00003354 RMS(Int)= 0.00001896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001896 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78099 0.00011 0.00006 0.00026 0.00032 2.78130 R2 2.06127 -0.00001 -0.00001 -0.00006 -0.00007 2.06120 R3 2.05872 -0.00000 0.00002 -0.00005 -0.00003 2.05869 R4 2.07721 -0.00000 0.00005 0.00005 0.00010 2.07731 R5 2.67345 0.00007 0.00051 -0.00016 0.00034 2.67379 R6 2.77343 -0.00009 0.00007 -0.00045 -0.00038 2.77305 R7 2.27075 0.00005 -0.00017 0.00007 -0.00010 2.27065 R8 2.09998 0.00001 0.00008 0.00010 0.00018 2.10017 R9 2.06060 0.00003 -0.00001 0.00003 0.00001 2.06061 R10 2.07963 0.00002 0.00004 0.00008 0.00012 2.07975 R11 2.05972 0.00002 0.00001 0.00008 0.00010 2.05982 A1 1.90463 -0.00003 -0.00015 -0.00052 -0.00067 1.90396 A2 1.91269 -0.00001 0.00006 -0.00009 -0.00004 1.91265 A3 1.95517 0.00001 0.00023 0.00040 0.00063 1.95580 A4 1.88999 0.00002 -0.00004 0.00035 0.00031 1.89030 A5 1.89413 0.00000 -0.00004 -0.00008 -0.00012 1.89401 A6 1.90605 0.00001 -0.00006 -0.00006 -0.00012 1.90593 A7 1.97541 -0.00089 -0.00095 -0.00092 -0.00186 1.97355 A8 1.92910 0.00446 0.00128 -0.00017 0.00110 1.93020 A9 1.94726 -0.00064 -0.00090 0.00118 0.00029 1.94755 A10 2.17096 0.00063 0.00011 0.00073 0.00077 2.17172 A11 1.99811 0.00030 0.00040 -0.00090 -0.00058 1.99753 A12 2.10653 0.00039 0.00022 0.00024 0.00039 2.10692 A13 1.89385 0.00003 -0.00003 0.00024 0.00021 1.89406 A14 1.97485 -0.00002 0.00004 -0.00008 -0.00004 1.97482 A15 1.92025 0.00001 -0.00003 -0.00002 -0.00005 1.92021 A16 1.88992 -0.00002 0.00003 -0.00024 -0.00021 1.88971 A17 1.88104 -0.00001 0.00002 0.00024 0.00027 1.88131 A18 1.90144 -0.00000 -0.00003 -0.00013 -0.00017 1.90128 D1 -2.96246 0.00099 -0.00153 -0.00863 -0.01017 -2.97263 D2 1.12207 -0.00104 -0.00064 -0.00936 -0.00999 1.11208 D3 -0.89561 0.00099 -0.00164 -0.00857 -0.01021 -0.90582 D4 -3.09427 -0.00104 -0.00074 -0.00930 -0.01004 -3.10430 D5 1.22280 0.00100 -0.00152 -0.00844 -0.00997 1.21283 D6 -0.97585 -0.00103 -0.00063 -0.00917 -0.00980 -0.98565 D7 1.46608 -0.01376 0.00000 0.00000 -0.00000 1.46607 D8 -1.80729 -0.00227 0.00456 0.00053 0.00509 -1.80221 D9 -2.62818 -0.00899 0.00023 0.00000 0.00024 -2.62794 D10 0.38163 0.00250 0.00479 0.00053 0.00533 0.38696 D11 -1.10286 0.00093 0.00089 0.01056 0.01145 -1.09142 D12 0.99497 0.00091 0.00093 0.01038 0.01131 1.00628 D13 3.12628 0.00091 0.00089 0.01014 0.01103 3.13731 D14 2.96596 -0.00086 0.00182 0.01100 0.01283 2.97879 D15 -1.21939 -0.00088 0.00186 0.01082 0.01268 -1.20670 D16 0.91192 -0.00088 0.00182 0.01058 0.01241 0.92433 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.022961 0.001800 NO RMS Displacement 0.007627 0.001200 NO Predicted change in Energy=-2.050275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033393 0.027704 0.019569 2 7 0 0.062773 0.437762 1.429820 3 6 0 1.155667 -0.153969 2.106139 4 8 0 2.279165 0.271546 2.084243 5 1 0 -0.780919 0.644389 -0.481052 6 1 0 0.925566 0.185232 -0.472776 7 1 0 -0.324371 -1.027206 -0.084714 8 1 0 0.879621 -0.993496 2.780019 9 6 0 -1.203602 0.187332 2.127637 10 1 0 -1.980540 0.796526 1.664728 11 1 0 -1.519959 -0.865924 2.085344 12 1 0 -1.120694 0.490105 3.171464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471802 0.000000 3 C 2.408452 1.414910 0.000000 4 O 3.109704 2.316957 1.201578 0.000000 5 H 1.090741 2.099033 3.328859 4.010469 0.000000 6 H 1.089412 2.104294 2.611285 2.894482 1.767197 7 H 1.099263 2.142387 2.784402 3.628984 1.777568 8 H 3.081644 2.130441 1.111360 2.010761 4.009319 9 C 2.416365 1.467436 2.383925 3.484055 2.681943 10 H 2.662521 2.087827 3.306672 4.312387 2.463048 11 H 2.697383 2.152754 2.768806 3.965751 3.068161 12 H 3.366077 2.106337 2.594526 3.576151 3.671528 6 7 8 9 10 6 H 0.000000 7 H 1.784079 0.000000 8 H 3.460085 3.107640 0.000000 9 C 3.360879 2.672573 2.481889 0.000000 10 H 3.658969 3.021496 3.553670 1.090429 0.000000 11 H 3.691815 2.482860 2.501365 1.100554 1.775611 12 H 4.190538 3.679545 2.521023 1.090009 1.761671 11 12 11 H 0.000000 12 H 1.782661 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7029680 4.0583400 3.0053328 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5492466454 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.40D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000114 0.001003 0.000492 Rot= 1.000000 -0.000303 0.000019 0.000785 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.567348387 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005089782 0.006682895 -0.002389465 2 7 -0.006096442 -0.012623992 -0.001265182 3 6 -0.001358720 0.012622553 0.013240632 4 8 0.002306214 -0.006678557 -0.009608693 5 1 0.000010275 0.000002988 0.000007090 6 1 0.000003704 -0.000006125 0.000019568 7 1 -0.000018561 0.000011686 0.000014956 8 1 -0.000003679 0.000008548 0.000014735 9 6 0.000087627 0.000003158 -0.000044029 10 1 0.000003645 0.000002984 0.000008502 11 1 -0.000026656 -0.000013732 0.000000926 12 1 0.000002809 -0.000012406 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.013240632 RMS 0.004573958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013466460 RMS 0.002585346 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 15 out of 61 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 DE= -1.84D-06 DEPred=-2.05D-06 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 9.2924D-01 1.1716D-01 Trust test= 8.97D-01 RLast= 3.91D-02 DXMaxT set to 5.53D-01 ITU= 1 1 0 Eigenvalues --- 0.00217 0.00323 0.01959 0.03501 0.06616 Eigenvalues --- 0.07231 0.07512 0.07793 0.13072 0.14632 Eigenvalues --- 0.14979 0.15747 0.16031 0.16267 0.17110 Eigenvalues --- 0.17947 0.19485 0.26692 0.31949 0.32161 Eigenvalues --- 0.33858 0.34221 0.34384 0.34725 0.35198 Eigenvalues --- 0.35549 0.37720 0.44024 0.867551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.29556095D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69346 0.30654 Iteration 1 RMS(Cart)= 0.00224990 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78130 0.00005 -0.00010 0.00021 0.00011 2.78142 R2 2.06120 -0.00001 0.00002 -0.00001 0.00001 2.06122 R3 2.05869 -0.00001 0.00001 -0.00003 -0.00002 2.05867 R4 2.07731 -0.00001 -0.00003 -0.00001 -0.00004 2.07727 R5 2.67379 -0.00002 -0.00011 0.00009 -0.00002 2.67378 R6 2.77305 -0.00007 0.00012 -0.00035 -0.00024 2.77281 R7 2.27065 -0.00003 0.00003 -0.00005 -0.00002 2.27063 R8 2.10017 0.00000 -0.00006 0.00005 -0.00001 2.10016 R9 2.06061 -0.00000 -0.00000 0.00002 0.00002 2.06063 R10 2.07975 0.00002 -0.00004 0.00009 0.00006 2.07980 R11 2.05982 -0.00000 -0.00003 0.00003 -0.00000 2.05981 A1 1.90396 -0.00000 0.00020 -0.00005 0.00015 1.90411 A2 1.91265 -0.00002 0.00001 -0.00014 -0.00013 1.91252 A3 1.95580 -0.00002 -0.00019 -0.00005 -0.00024 1.95556 A4 1.89030 0.00001 -0.00009 0.00012 0.00003 1.89032 A5 1.89401 0.00001 0.00004 -0.00004 -0.00001 1.89401 A6 1.90593 0.00002 0.00004 0.00016 0.00020 1.90613 A7 1.97355 -0.00075 0.00057 -0.00066 -0.00009 1.97346 A8 1.93020 0.00432 -0.00034 0.00030 -0.00005 1.93015 A9 1.94755 -0.00071 -0.00009 0.00021 0.00012 1.94768 A10 2.17172 0.00041 -0.00024 0.00021 -0.00002 2.17170 A11 1.99753 0.00041 0.00018 -0.00017 0.00001 1.99753 A12 2.10692 0.00041 -0.00012 0.00008 -0.00004 2.10688 A13 1.89406 -0.00000 -0.00006 0.00011 0.00005 1.89411 A14 1.97482 0.00003 0.00001 0.00011 0.00012 1.97493 A15 1.92021 -0.00000 0.00001 0.00000 0.00002 1.92022 A16 1.88971 -0.00001 0.00006 -0.00011 -0.00005 1.88966 A17 1.88131 -0.00000 -0.00008 0.00001 -0.00007 1.88123 A18 1.90128 -0.00001 0.00005 -0.00012 -0.00007 1.90121 D1 -2.97263 0.00097 0.00312 0.00026 0.00337 -2.96925 D2 1.11208 -0.00095 0.00306 0.00025 0.00331 1.11539 D3 -0.90582 0.00098 0.00313 0.00029 0.00342 -0.90240 D4 -3.10430 -0.00095 0.00308 0.00029 0.00336 -3.10094 D5 1.21283 0.00098 0.00306 0.00038 0.00343 1.21626 D6 -0.98565 -0.00095 0.00300 0.00037 0.00337 -0.98228 D7 1.46607 -0.01347 0.00000 0.00000 0.00000 1.46608 D8 -1.80221 -0.00236 -0.00156 0.00106 -0.00050 -1.80270 D9 -2.62794 -0.00882 -0.00007 0.00003 -0.00003 -2.62798 D10 0.38696 0.00228 -0.00163 0.00111 -0.00053 0.38643 D11 -1.09142 0.00090 -0.00351 -0.00016 -0.00367 -1.09509 D12 1.00628 0.00090 -0.00347 -0.00016 -0.00363 1.00265 D13 3.13731 0.00090 -0.00338 -0.00024 -0.00362 3.13369 D14 2.97879 -0.00092 -0.00393 0.00032 -0.00361 2.97518 D15 -1.20670 -0.00092 -0.00389 0.00032 -0.00357 -1.21027 D16 0.92433 -0.00092 -0.00380 0.00024 -0.00356 0.92077 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006558 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-2.408889D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033495 0.027238 0.019526 2 7 0 0.062421 0.437903 1.429679 3 6 0 1.155815 -0.152813 2.106059 4 8 0 2.278980 0.273532 2.083890 5 1 0 -0.779019 0.645400 -0.482273 6 1 0 0.926350 0.182100 -0.471912 7 1 0 -0.327053 -1.026996 -0.084138 8 1 0 0.880405 -0.992004 2.780612 9 6 0 -1.203679 0.186844 2.127502 10 1 0 -1.980307 0.798129 1.666814 11 1 0 -1.521247 -0.865969 2.082548 12 1 0 -1.119856 0.486634 3.172114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471862 0.000000 3 C 2.408423 1.414901 0.000000 4 O 3.109631 2.316925 1.201566 0.000000 5 H 1.090748 2.099199 3.328692 4.009344 0.000000 6 H 1.089402 2.104248 2.609743 2.893112 1.767213 7 H 1.099242 2.142256 2.785688 3.630858 1.777553 8 H 3.081828 2.130434 1.111356 2.010725 4.010137 9 C 2.416272 1.467310 2.383912 3.484011 2.683568 10 H 2.664189 2.087758 3.306431 4.311691 2.466777 11 H 2.695790 2.152749 2.770524 3.967391 3.068134 12 H 3.366012 2.106237 2.593076 3.575154 3.673679 6 7 8 9 10 6 H 0.000000 7 H 1.784181 0.000000 8 H 3.458257 3.109014 0.000000 9 C 3.360656 2.670812 2.481863 0.000000 10 H 3.660915 3.021616 3.553701 1.090437 0.000000 11 H 3.689776 2.479225 2.504219 1.100585 1.775611 12 H 4.190302 3.677335 2.518072 1.090007 1.761628 11 12 11 H 0.000000 12 H 1.782640 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7035193 4.0584278 3.0054245 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5520504912 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.40D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000177 -0.000249 -0.000136 Rot= 1.000000 0.000113 -0.000022 -0.000254 Ang= 0.03 deg. 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) = -248.567348629 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005071602 0.006733503 -0.002358220 2 7 -0.006023606 -0.012693977 -0.001328873 3 6 -0.001402014 0.012638180 0.013303244 4 8 0.002341347 -0.006685517 -0.009630984 5 1 0.000000819 0.000000823 0.000005884 6 1 -0.000002289 -0.000000931 0.000003746 7 1 0.000002121 0.000002841 0.000007619 8 1 -0.000000757 0.000001590 0.000006150 9 6 0.000024972 0.000002026 -0.000009227 10 1 -0.000003727 0.000000752 -0.000000276 11 1 -0.000004773 -0.000000169 0.000000372 12 1 -0.000003694 0.000000880 0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.013303244 RMS 0.004586846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013498717 RMS 0.002591496 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 15 out of 61 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= -2.43D-07 DEPred=-2.41D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.21D-02 DXMaxT set to 5.53D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00214 0.00343 0.01924 0.03688 0.06618 Eigenvalues --- 0.07236 0.07500 0.07793 0.12981 0.14141 Eigenvalues --- 0.14987 0.15752 0.16008 0.16228 0.17087 Eigenvalues --- 0.17946 0.19347 0.26639 0.31855 0.32153 Eigenvalues --- 0.33857 0.34075 0.34379 0.34714 0.35205 Eigenvalues --- 0.35351 0.37071 0.44007 0.866721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.08225529D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85278 0.10472 0.04249 Iteration 1 RMS(Cart)= 0.00009102 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78142 0.00003 -0.00003 0.00013 0.00010 2.78151 R2 2.06122 -0.00000 0.00000 -0.00001 -0.00001 2.06121 R3 2.05867 -0.00000 0.00000 -0.00002 -0.00001 2.05866 R4 2.07727 -0.00000 0.00000 -0.00002 -0.00001 2.07725 R5 2.67378 -0.00000 -0.00001 0.00000 -0.00001 2.67377 R6 2.77281 -0.00001 0.00005 -0.00009 -0.00004 2.77278 R7 2.27063 -0.00001 0.00001 -0.00001 0.00000 2.27063 R8 2.10016 0.00000 -0.00001 0.00001 0.00001 2.10016 R9 2.06063 0.00000 -0.00000 0.00001 0.00001 2.06064 R10 2.07980 0.00000 -0.00001 0.00002 0.00001 2.07981 R11 2.05981 0.00000 -0.00000 0.00000 0.00000 2.05981 A1 1.90411 -0.00001 0.00001 -0.00005 -0.00004 1.90407 A2 1.91252 -0.00000 0.00002 -0.00003 -0.00001 1.91252 A3 1.95556 -0.00001 0.00001 -0.00006 -0.00005 1.95551 A4 1.89032 0.00000 -0.00002 0.00006 0.00004 1.89036 A5 1.89401 0.00001 0.00001 0.00004 0.00004 1.89405 A6 1.90613 0.00000 -0.00002 0.00005 0.00003 1.90616 A7 1.97346 -0.00073 0.00009 -0.00014 -0.00004 1.97342 A8 1.93015 0.00432 -0.00004 0.00000 -0.00004 1.93011 A9 1.94768 -0.00072 -0.00003 0.00004 0.00001 1.94768 A10 2.17170 0.00041 -0.00003 0.00003 0.00000 2.17170 A11 1.99753 0.00041 0.00002 -0.00002 0.00000 1.99754 A12 2.10688 0.00042 -0.00001 -0.00000 -0.00002 2.10686 A13 1.89411 0.00000 -0.00002 0.00003 0.00001 1.89412 A14 1.97493 0.00000 -0.00002 0.00003 0.00001 1.97495 A15 1.92022 0.00000 -0.00000 0.00003 0.00003 1.92025 A16 1.88966 -0.00000 0.00002 -0.00005 -0.00003 1.88963 A17 1.88123 -0.00000 -0.00000 -0.00002 -0.00002 1.88122 A18 1.90121 -0.00000 0.00002 -0.00003 -0.00001 1.90120 D1 -2.96925 0.00097 -0.00006 -0.00012 -0.00018 -2.96944 D2 1.11539 -0.00097 -0.00006 -0.00006 -0.00013 1.11526 D3 -0.90240 0.00097 -0.00007 -0.00010 -0.00017 -0.90256 D4 -3.10094 -0.00097 -0.00007 -0.00004 -0.00011 -3.10105 D5 1.21626 0.00097 -0.00008 -0.00009 -0.00017 1.21609 D6 -0.98228 -0.00097 -0.00008 -0.00004 -0.00012 -0.98239 D7 1.46608 -0.01350 -0.00000 0.00000 0.00000 1.46608 D8 -1.80270 -0.00236 -0.00014 0.00002 -0.00012 -1.80282 D9 -2.62798 -0.00884 -0.00001 -0.00009 -0.00008 -2.62806 D10 0.38643 0.00230 -0.00015 -0.00006 -0.00021 0.38622 D11 -1.09509 0.00092 0.00005 -0.00013 -0.00007 -1.09516 D12 1.00265 0.00092 0.00005 -0.00015 -0.00010 1.00255 D13 3.13369 0.00092 0.00006 -0.00014 -0.00008 3.13361 D14 2.97518 -0.00092 -0.00001 0.00002 0.00001 2.97519 D15 -1.21027 -0.00092 -0.00001 0.00000 -0.00001 -1.21028 D16 0.92077 -0.00092 -0.00000 0.00001 0.00001 0.92077 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.581555D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4719 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4149 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4673 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2016 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1114 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1006 -DE/DX = 0.0 ! ! R11 R(9,12) 1.09 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0976 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5796 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.0453 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.3076 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.5186 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.2133 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.071 -DE/DX = -0.0007 ! ! A8 A(1,2,9) 110.5896 -DE/DX = 0.0043 ! ! A9 A(3,2,9) 111.5936 -DE/DX = -0.0007 ! ! A10 A(2,3,4) 124.4294 -DE/DX = 0.0004 ! ! A11 A(2,3,8) 114.4503 -DE/DX = 0.0004 ! ! A12 A(4,3,8) 120.7153 -DE/DX = 0.0004 ! ! A13 A(2,9,10) 108.5245 -DE/DX = 0.0 ! ! A14 A(2,9,11) 113.1554 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.0207 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2698 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.7868 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.9312 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -170.1257 -DE/DX = 0.001 ! ! D2 D(5,1,2,9) 63.9072 -DE/DX = -0.001 ! ! D3 D(6,1,2,3) -51.7036 -DE/DX = 0.001 ! ! D4 D(6,1,2,9) -177.6706 -DE/DX = -0.001 ! ! D5 D(7,1,2,3) 69.6868 -DE/DX = 0.001 ! ! D6 D(7,1,2,9) -56.2802 -DE/DX = -0.001 ! ! D7 D(1,2,3,4) 83.9999 -DE/DX = -0.0135 ! ! D8 D(1,2,3,8) -103.2872 -DE/DX = -0.0024 ! ! D9 D(9,2,3,4) -150.572 -DE/DX = -0.0088 ! ! D10 D(9,2,3,8) 22.1409 -DE/DX = 0.0023 ! ! D11 D(1,2,9,10) -62.744 -DE/DX = 0.0009 ! ! D12 D(1,2,9,11) 57.4476 -DE/DX = 0.0009 ! ! D13 D(1,2,9,12) 179.547 -DE/DX = 0.0009 ! ! D14 D(3,2,9,10) 170.4651 -DE/DX = -0.0009 ! ! D15 D(3,2,9,11) -69.3434 -DE/DX = -0.0009 ! ! D16 D(3,2,9,12) 52.756 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01677321 RMS(Int)= 0.00984068 Iteration 2 RMS(Cart)= 0.00027526 RMS(Int)= 0.00983720 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00983720 Iteration 1 RMS(Cart)= 0.00667035 RMS(Int)= 0.00390782 Iteration 2 RMS(Cart)= 0.00265303 RMS(Int)= 0.00435040 Iteration 3 RMS(Cart)= 0.00105480 RMS(Int)= 0.00473400 Iteration 4 RMS(Cart)= 0.00041933 RMS(Int)= 0.00491091 Iteration 5 RMS(Cart)= 0.00016669 RMS(Int)= 0.00498458 Iteration 6 RMS(Cart)= 0.00006626 RMS(Int)= 0.00501437 Iteration 7 RMS(Cart)= 0.00002634 RMS(Int)= 0.00502628 Iteration 8 RMS(Cart)= 0.00001047 RMS(Int)= 0.00503103 Iteration 9 RMS(Cart)= 0.00000416 RMS(Int)= 0.00503292 Iteration 10 RMS(Cart)= 0.00000165 RMS(Int)= 0.00503367 Iteration 11 RMS(Cart)= 0.00000066 RMS(Int)= 0.00503397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047517 0.024510 0.024656 2 7 0 0.080659 0.443571 1.429848 3 6 0 1.170911 -0.161078 2.098952 4 8 0 2.278833 0.302544 2.140311 5 1 0 -0.794047 0.649299 -0.467341 6 1 0 0.904855 0.162902 -0.485899 7 1 0 -0.357176 -1.026329 -0.065863 8 1 0 0.885296 -0.999015 2.770825 9 6 0 -1.191804 0.187325 2.114052 10 1 0 -1.963474 0.804681 1.653112 11 1 0 -1.510653 -0.864431 2.055324 12 1 0 -1.116569 0.476021 3.162443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471939 0.000000 3 C 2.412822 1.414902 0.000000 4 O 3.156771 2.314437 1.201727 0.000000 5 H 1.090747 2.099229 3.332211 4.045082 0.000000 6 H 1.089418 2.104320 2.618626 2.967204 1.767256 7 H 1.099249 2.142302 2.787496 3.685330 1.777575 8 H 3.075579 2.127607 1.111363 2.008369 4.002856 9 C 2.387777 1.467297 2.388312 3.472649 2.652399 10 H 2.632760 2.087757 3.309959 4.299613 2.426526 11 H 2.656049 2.152757 2.772615 3.966013 3.027994 12 H 3.345511 2.106252 2.601822 3.550156 3.648203 6 7 8 9 10 6 H 0.000000 7 H 1.784216 0.000000 8 H 3.457844 3.096980 0.000000 9 C 3.340109 2.630892 2.480544 0.000000 10 H 3.635184 2.981219 3.552195 1.090443 0.000000 11 H 3.653479 2.419949 2.504121 1.100593 1.775600 12 H 4.182655 3.640838 2.517252 1.090014 1.761631 11 12 11 H 0.000000 12 H 1.782646 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8216572 4.0138941 3.0038773 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5678976829 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.31D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.028234 0.005648 0.010683 Rot= 0.999992 -0.000009 0.003296 -0.002352 Ang= -0.46 deg. 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) = -248.564580451 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008020147 0.006630719 -0.003789814 2 7 -0.010386086 -0.012550584 -0.007253533 3 6 -0.003207820 0.017031215 0.022373305 4 8 0.003358786 -0.008483961 -0.012329271 5 1 0.000111387 -0.000020417 0.000093432 6 1 0.000064459 -0.000074343 -0.000617607 7 1 0.000074770 -0.000049945 -0.000129600 8 1 0.001054945 -0.002856308 -0.002487590 9 6 0.000873549 0.000388796 0.003919465 10 1 0.000295663 0.000054229 -0.000112800 11 1 0.000076416 -0.000038775 0.000044560 12 1 -0.000336215 -0.000030624 0.000289453 ------------------------------------------------------------------- Cartesian Forces: Max 0.022373305 RMS 0.006475004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018384134 RMS 0.003761676 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00215 0.00343 0.01949 0.03729 0.06617 Eigenvalues --- 0.07237 0.07501 0.07793 0.12956 0.14067 Eigenvalues --- 0.14977 0.15739 0.15974 0.16224 0.17056 Eigenvalues --- 0.17938 0.19304 0.26650 0.31853 0.32141 Eigenvalues --- 0.33857 0.34073 0.34378 0.34712 0.35205 Eigenvalues --- 0.35341 0.37062 0.44008 0.866721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18322737D-03 EMin= 2.14564619D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04397398 RMS(Int)= 0.00169206 Iteration 2 RMS(Cart)= 0.00140796 RMS(Int)= 0.00043996 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00043996 Iteration 1 RMS(Cart)= 0.00004640 RMS(Int)= 0.00002671 Iteration 2 RMS(Cart)= 0.00001832 RMS(Int)= 0.00002973 Iteration 3 RMS(Cart)= 0.00000724 RMS(Int)= 0.00003233 Iteration 4 RMS(Cart)= 0.00000286 RMS(Int)= 0.00003352 Iteration 5 RMS(Cart)= 0.00000113 RMS(Int)= 0.00003402 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78156 0.00168 0.00000 0.00205 0.00205 2.78361 R2 2.06121 -0.00013 0.00000 -0.00016 -0.00016 2.06105 R3 2.05870 0.00034 0.00000 0.00027 0.00027 2.05897 R4 2.07728 0.00004 0.00000 0.00120 0.00120 2.07848 R5 2.67378 0.00207 0.00000 0.01120 0.01120 2.68498 R6 2.77279 0.00108 0.00000 -0.00009 -0.00009 2.77270 R7 2.27094 -0.00060 0.00000 -0.00396 -0.00396 2.26697 R8 2.10017 0.00038 0.00000 0.00193 0.00193 2.10210 R9 2.06064 -0.00013 0.00000 -0.00018 -0.00018 2.06046 R10 2.07982 0.00001 0.00000 0.00131 0.00131 2.08113 R11 2.05983 0.00025 0.00000 0.00039 0.00039 2.06022 A1 1.90406 -0.00024 0.00000 -0.00339 -0.00339 1.90067 A2 1.91252 0.00076 0.00000 0.00053 0.00052 1.91304 A3 1.95552 0.00008 0.00000 0.00445 0.00445 1.95997 A4 1.89037 -0.00027 0.00000 -0.00017 -0.00017 1.89021 A5 1.89403 -0.00000 0.00000 -0.00096 -0.00095 1.89308 A6 1.90616 -0.00034 0.00000 -0.00061 -0.00061 1.90555 A7 1.97892 -0.00240 0.00000 -0.02428 -0.02409 1.95483 A8 1.89644 0.00959 0.00000 0.03113 0.03085 1.92729 A9 1.95313 -0.00373 0.00000 -0.01908 -0.01887 1.93426 A10 2.16737 0.00192 0.00000 0.00392 0.00225 2.16962 A11 1.99332 0.00156 0.00000 0.00891 0.00723 2.00056 A12 2.10251 -0.00006 0.00000 0.00714 0.00546 2.10796 A13 1.89412 -0.00051 0.00000 -0.00009 -0.00009 1.89402 A14 1.97495 -0.00010 0.00000 0.00101 0.00101 1.97597 A15 1.92025 0.00063 0.00000 -0.00053 -0.00053 1.91972 A16 1.88963 0.00021 0.00000 0.00016 0.00016 1.88979 A17 1.88122 -0.00004 0.00000 0.00072 0.00072 1.88194 A18 1.90120 -0.00019 0.00000 -0.00124 -0.00124 1.89995 D1 -2.97697 0.00031 0.00000 -0.03182 -0.03193 -3.00890 D2 1.12278 -0.00045 0.00000 -0.01337 -0.01327 1.10952 D3 -0.91009 0.00029 0.00000 -0.03372 -0.03383 -0.94392 D4 -3.09352 -0.00047 0.00000 -0.01527 -0.01517 -3.10869 D5 1.20858 0.00043 0.00000 -0.03118 -0.03128 1.17730 D6 -0.97486 -0.00033 0.00000 -0.01273 -0.01262 -0.98748 D7 1.57079 -0.01838 0.00000 0.00000 0.00000 1.57080 D8 -1.78426 -0.00033 0.00000 0.10612 0.10604 -1.67822 D9 -2.55976 -0.01037 0.00000 0.00793 0.00825 -2.55152 D10 0.36836 0.00769 0.00000 0.11405 0.11429 0.48265 D11 -1.10233 0.00076 0.00000 0.01777 0.01768 -1.08465 D12 0.99539 0.00061 0.00000 0.01855 0.01846 1.01384 D13 3.12644 0.00075 0.00000 0.01726 0.01717 -3.13957 D14 2.98236 -0.00061 0.00000 0.03953 0.03962 3.02197 D15 -1.20312 -0.00076 0.00000 0.04031 0.04040 -1.16272 D16 0.92794 -0.00062 0.00000 0.03902 0.03911 0.96705 Item Value Threshold Converged? Maximum Force 0.004559 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.156758 0.001800 NO RMS Displacement 0.043899 0.001200 NO Predicted change in Energy=-6.080034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033988 0.023781 0.022998 2 7 0 0.063575 0.458900 1.426902 3 6 0 1.152014 -0.157444 2.100825 4 8 0 2.261619 0.295953 2.149006 5 1 0 -0.793575 0.622919 -0.480594 6 1 0 0.919418 0.188598 -0.477999 7 1 0 -0.310813 -1.036894 -0.066890 8 1 0 0.880991 -1.062607 2.687873 9 6 0 -1.198047 0.203349 2.131055 10 1 0 -1.984858 0.789808 1.655815 11 1 0 -1.498287 -0.856068 2.113176 12 1 0 -1.118736 0.529704 3.168254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473022 0.000000 3 C 2.399335 1.420828 0.000000 4 O 3.140669 2.319350 1.199631 0.000000 5 H 1.090662 2.097653 3.325358 4.044244 0.000000 6 H 1.089563 2.105749 2.612313 2.951980 1.767197 7 H 1.099883 2.146854 2.759037 3.647476 1.777411 8 H 3.019765 2.138504 1.112384 2.010522 3.960347 9 C 2.414784 1.467252 2.377787 3.460952 2.675883 10 H 2.656837 2.087577 3.306854 4.303452 2.451785 11 H 2.699472 2.153956 2.740862 3.932599 3.067844 12 H 3.365304 2.105986 2.601516 3.538404 3.664493 6 7 8 9 10 6 H 0.000000 7 H 1.784464 0.000000 8 H 3.404370 3.001628 0.000000 9 C 3.360214 2.675135 2.497016 0.000000 10 H 3.653688 3.017777 3.565063 1.090348 0.000000 11 H 3.694701 2.489072 2.456399 1.101285 1.776187 12 H 4.191132 3.684172 2.600986 1.090219 1.762183 11 12 11 H 0.000000 12 H 1.782586 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6709512 4.0523247 3.0154946 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5256964439 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.26D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.006967 0.005568 0.004714 Rot= 0.999998 0.000523 0.001210 0.001441 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.565176113 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004399848 0.005689321 -0.001866233 2 7 -0.004936361 -0.010612029 -0.001368222 3 6 -0.001921869 0.009900552 0.011799303 4 8 0.002707496 -0.005102156 -0.008462183 5 1 -0.000026699 -0.000008757 0.000000080 6 1 0.000008628 0.000009644 -0.000033434 7 1 0.000045557 -0.000019073 -0.000016803 8 1 -0.000022701 -0.000044710 -0.000102353 9 6 -0.000281412 0.000117449 0.000083435 10 1 -0.000051326 -0.000007886 -0.000010688 11 1 0.000066186 0.000053622 -0.000027666 12 1 0.000012653 0.000024023 0.000004763 ------------------------------------------------------------------- Cartesian Forces: Max 0.011799303 RMS 0.003873353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011624840 RMS 0.002229617 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.96D-04 DEPred=-6.08D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 9.2924D-01 5.6862D-01 Trust test= 9.80D-01 RLast= 1.90D-01 DXMaxT set to 5.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00344 0.01964 0.03713 0.06616 Eigenvalues --- 0.07222 0.07503 0.07794 0.12946 0.14086 Eigenvalues --- 0.14960 0.15716 0.15994 0.16220 0.17045 Eigenvalues --- 0.17925 0.19210 0.26583 0.31837 0.32128 Eigenvalues --- 0.33858 0.34080 0.34382 0.34712 0.35205 Eigenvalues --- 0.35322 0.37118 0.43978 0.866861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.22093642D-06 EMin= 2.15412886D-03 Quartic linear search produced a step of 0.02376. Iteration 1 RMS(Cart)= 0.00518629 RMS(Int)= 0.00001905 Iteration 2 RMS(Cart)= 0.00001687 RMS(Int)= 0.00001072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001072 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78361 -0.00014 0.00005 -0.00062 -0.00057 2.78303 R2 2.06105 0.00001 -0.00000 -0.00000 -0.00001 2.06104 R3 2.05897 0.00002 0.00001 0.00009 0.00010 2.05907 R4 2.07848 0.00001 0.00003 0.00008 0.00011 2.07858 R5 2.68498 0.00006 0.00027 -0.00033 -0.00006 2.68491 R6 2.77270 0.00021 -0.00000 0.00039 0.00038 2.77309 R7 2.26697 0.00024 -0.00009 0.00026 0.00017 2.26714 R8 2.10210 -0.00001 0.00005 0.00005 0.00009 2.10220 R9 2.06046 0.00004 -0.00000 0.00003 0.00003 2.06049 R10 2.08113 -0.00007 0.00003 -0.00018 -0.00015 2.08098 R11 2.06022 0.00001 0.00001 0.00002 0.00003 2.06025 A1 1.90067 -0.00000 -0.00008 -0.00021 -0.00029 1.90038 A2 1.91304 0.00002 0.00001 0.00018 0.00019 1.91323 A3 1.95997 0.00002 0.00011 0.00043 0.00054 1.96051 A4 1.89021 -0.00001 -0.00000 0.00003 0.00002 1.89023 A5 1.89308 -0.00000 -0.00002 -0.00006 -0.00008 1.89300 A6 1.90555 -0.00003 -0.00001 -0.00039 -0.00041 1.90514 A7 1.95483 -0.00066 -0.00057 0.00072 0.00015 1.95497 A8 1.92729 0.00379 0.00073 0.00030 0.00103 1.92832 A9 1.93426 -0.00048 -0.00045 0.00161 0.00116 1.93542 A10 2.16962 0.00059 0.00005 0.00107 0.00109 2.17071 A11 2.00056 0.00011 0.00017 -0.00091 -0.00077 1.99978 A12 2.10796 0.00021 0.00013 -0.00011 -0.00002 2.10794 A13 1.89402 0.00006 -0.00000 0.00024 0.00024 1.89426 A14 1.97597 -0.00009 0.00002 -0.00047 -0.00045 1.97552 A15 1.91972 -0.00001 -0.00001 -0.00022 -0.00023 1.91949 A16 1.88979 0.00000 0.00000 0.00001 0.00002 1.88981 A17 1.88194 -0.00000 0.00002 0.00031 0.00032 1.88227 A18 1.89995 0.00004 -0.00003 0.00016 0.00013 1.90009 D1 -3.00890 0.00083 -0.00076 -0.00685 -0.00761 -3.01651 D2 1.10952 -0.00088 -0.00032 -0.00967 -0.00998 1.09953 D3 -0.94392 0.00083 -0.00080 -0.00683 -0.00763 -0.95155 D4 -3.10869 -0.00088 -0.00036 -0.00965 -0.01001 -3.11870 D5 1.17730 0.00082 -0.00074 -0.00691 -0.00766 1.16964 D6 -0.98748 -0.00089 -0.00030 -0.00974 -0.01004 -0.99751 D7 1.57080 -0.01162 0.00000 0.00000 -0.00000 1.57080 D8 -1.67822 -0.00196 0.00252 0.00064 0.00316 -1.67506 D9 -2.55152 -0.00753 0.00020 0.00210 0.00231 -2.54921 D10 0.48265 0.00214 0.00272 0.00275 0.00547 0.48812 D11 -1.08465 0.00079 0.00042 0.00653 0.00695 -1.07770 D12 1.01384 0.00078 0.00044 0.00642 0.00686 1.02070 D13 -3.13957 0.00077 0.00041 0.00614 0.00655 -3.13303 D14 3.02197 -0.00074 0.00094 0.00424 0.00519 3.02716 D15 -1.16272 -0.00075 0.00096 0.00413 0.00509 -1.15763 D16 0.96705 -0.00077 0.00093 0.00385 0.00478 0.97183 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.014877 0.001800 NO RMS Displacement 0.005186 0.001200 NO Predicted change in Energy=-1.927084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033471 0.024085 0.023238 2 7 0 0.063890 0.457598 1.427335 3 6 0 1.152003 -0.159563 2.100965 4 8 0 2.262132 0.292622 2.150640 5 1 0 -0.798349 0.618789 -0.477584 6 1 0 0.917672 0.196363 -0.479658 7 1 0 -0.302941 -1.038395 -0.068351 8 1 0 0.880382 -1.067031 2.684260 9 6 0 -1.198571 0.205052 2.131493 10 1 0 -1.985369 0.788367 1.652342 11 1 0 -1.497774 -0.854650 2.118652 12 1 0 -1.120291 0.536762 3.167088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472718 0.000000 3 C 2.399171 1.420794 0.000000 4 O 3.141297 2.320055 1.199720 0.000000 5 H 1.090657 2.097177 3.325450 4.047282 0.000000 6 H 1.089614 2.105661 2.615571 2.955555 1.767251 7 H 1.099939 2.147006 2.755928 3.643505 1.777403 8 H 3.017731 2.137993 1.112434 2.010632 3.956942 9 C 2.415563 1.467455 2.378880 3.461864 2.671823 10 H 2.654809 2.087941 3.308010 4.305267 2.444250 11 H 2.703168 2.153766 2.739484 3.931177 3.066049 12 H 3.365681 2.106014 2.604766 3.540276 3.659783 6 7 8 9 10 6 H 0.000000 7 H 1.784292 0.000000 8 H 3.407042 2.996321 0.000000 9 C 3.361052 2.680975 2.499158 0.000000 10 H 3.650143 3.021326 3.566495 1.090363 0.000000 11 H 3.700030 2.498874 2.453700 1.101206 1.776147 12 H 4.191411 3.690155 2.609208 1.090237 1.762419 11 12 11 H 0.000000 12 H 1.782621 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6690461 4.0505388 3.0142803 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5063843629 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.26D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000672 -0.000132 0.000645 Rot= 1.000000 -0.000130 0.000111 0.000459 Ang= -0.06 deg. 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) = -248.565177987 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004393708 0.005558324 -0.001930579 2 7 -0.004924463 -0.010058403 -0.001292203 3 6 -0.001881712 0.009540806 0.011665220 4 8 0.002404492 -0.005001474 -0.008454151 5 1 0.000004144 -0.000002192 -0.000007050 6 1 0.000001325 -0.000011238 -0.000000537 7 1 -0.000006788 -0.000010406 -0.000006163 8 1 -0.000005054 0.000007258 0.000013356 9 6 -0.000006471 -0.000023938 0.000026361 10 1 0.000011407 0.000004748 -0.000000537 11 1 0.000002106 -0.000000212 -0.000007928 12 1 0.000007308 -0.000003273 -0.000005789 ------------------------------------------------------------------- Cartesian Forces: Max 0.011665220 RMS 0.003778355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011446961 RMS 0.002193977 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 16 out of 61 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 DE= -1.87D-06 DEPred=-1.93D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 9.5631D-01 8.1629D-02 Trust test= 9.73D-01 RLast= 2.72D-02 DXMaxT set to 5.69D-01 ITU= 1 1 0 Eigenvalues --- 0.00215 0.00345 0.02059 0.03649 0.06615 Eigenvalues --- 0.07220 0.07504 0.07796 0.12944 0.14110 Eigenvalues --- 0.14954 0.15695 0.15948 0.16204 0.17055 Eigenvalues --- 0.17928 0.19323 0.26283 0.31842 0.32225 Eigenvalues --- 0.33861 0.34000 0.34383 0.34709 0.35204 Eigenvalues --- 0.35303 0.36799 0.44148 0.868341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.54004180D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82389 0.17611 Iteration 1 RMS(Cart)= 0.00097947 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78303 -0.00007 0.00010 -0.00024 -0.00014 2.78290 R2 2.06104 -0.00000 0.00000 0.00001 0.00001 2.06105 R3 2.05907 -0.00000 -0.00002 0.00002 -0.00000 2.05907 R4 2.07858 0.00001 -0.00002 0.00004 0.00002 2.07861 R5 2.68491 -0.00005 0.00001 -0.00009 -0.00008 2.68483 R6 2.77309 -0.00000 -0.00007 0.00009 0.00002 2.77311 R7 2.26714 -0.00001 -0.00003 0.00003 -0.00000 2.26714 R8 2.10220 0.00000 -0.00002 0.00002 0.00000 2.10220 R9 2.06049 -0.00001 -0.00001 0.00001 0.00000 2.06049 R10 2.08098 0.00000 0.00003 -0.00004 -0.00001 2.08096 R11 2.06025 -0.00001 -0.00001 -0.00001 -0.00002 2.06023 A1 1.90038 0.00001 0.00005 0.00006 0.00012 1.90050 A2 1.91323 0.00000 -0.00003 0.00005 0.00002 1.91325 A3 1.96051 0.00000 -0.00010 0.00006 -0.00004 1.96047 A4 1.89023 -0.00000 -0.00000 -0.00002 -0.00002 1.89021 A5 1.89300 -0.00001 0.00001 -0.00004 -0.00002 1.89298 A6 1.90514 -0.00001 0.00007 -0.00012 -0.00005 1.90509 A7 1.95497 -0.00061 -0.00003 0.00001 -0.00002 1.95496 A8 1.92832 0.00376 -0.00018 0.00009 -0.00009 1.92823 A9 1.93542 -0.00062 -0.00020 0.00006 -0.00014 1.93528 A10 2.17071 0.00031 -0.00019 0.00026 0.00007 2.17078 A11 1.99978 0.00027 0.00014 -0.00016 -0.00003 1.99976 A12 2.10794 0.00028 0.00000 -0.00009 -0.00008 2.10786 A13 1.89426 -0.00001 -0.00004 0.00000 -0.00004 1.89423 A14 1.97552 -0.00001 0.00008 -0.00016 -0.00008 1.97544 A15 1.91949 -0.00000 0.00004 -0.00003 0.00001 1.91950 A16 1.88981 0.00001 -0.00000 0.00005 0.00005 1.88986 A17 1.88227 0.00001 -0.00006 0.00006 0.00001 1.88227 A18 1.90009 0.00001 -0.00002 0.00008 0.00006 1.90015 D1 -3.01651 0.00078 0.00134 -0.00032 0.00102 -3.01549 D2 1.09953 -0.00077 0.00176 -0.00048 0.00128 1.10081 D3 -0.95155 0.00078 0.00134 -0.00028 0.00107 -0.95049 D4 -3.11870 -0.00076 0.00176 -0.00043 0.00133 -3.11737 D5 1.16964 0.00078 0.00135 -0.00036 0.00099 1.17063 D6 -0.99751 -0.00077 0.00177 -0.00051 0.00126 -0.99625 D7 1.57080 -0.01145 0.00000 0.00000 -0.00000 1.57079 D8 -1.67506 -0.00203 -0.00056 0.00010 -0.00045 -1.67551 D9 -2.54921 -0.00745 -0.00041 0.00016 -0.00024 -2.54945 D10 0.48812 0.00197 -0.00096 0.00027 -0.00069 0.48743 D11 -1.07770 0.00074 -0.00122 -0.00062 -0.00184 -1.07954 D12 1.02070 0.00074 -0.00121 -0.00065 -0.00186 1.01884 D13 -3.13303 0.00074 -0.00115 -0.00068 -0.00183 -3.13486 D14 3.02716 -0.00075 -0.00091 -0.00074 -0.00165 3.02551 D15 -1.15763 -0.00075 -0.00090 -0.00077 -0.00167 -1.15930 D16 0.97183 -0.00075 -0.00084 -0.00080 -0.00164 0.97019 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003152 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-8.849478D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033532 0.023920 0.023266 2 7 0 0.063799 0.457778 1.427182 3 6 0 1.151991 -0.159054 2.100901 4 8 0 2.262085 0.293228 2.150471 5 1 0 -0.797762 0.619037 -0.478063 6 1 0 0.917899 0.195197 -0.479428 7 1 0 -0.303836 -1.038386 -0.068021 8 1 0 0.880406 -1.066157 2.684786 9 6 0 -1.198553 0.204846 2.131421 10 1 0 -1.985212 0.789205 1.653312 11 1 0 -1.498187 -0.854707 2.117157 12 1 0 -1.119785 0.535094 3.167438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472646 0.000000 3 C 2.399065 1.420753 0.000000 4 O 3.141239 2.320061 1.199719 0.000000 5 H 1.090661 2.097201 3.325360 4.046975 0.000000 6 H 1.089614 2.105612 2.615032 2.955134 1.767239 7 H 1.099951 2.146927 2.756244 3.644016 1.777399 8 H 3.017821 2.137941 1.112437 2.010586 3.957239 9 C 2.415435 1.467467 2.378742 3.461819 2.672377 10 H 2.655515 2.087923 3.307804 4.304961 2.445762 11 H 2.702144 2.153714 2.740007 3.931731 3.065565 12 H 3.365570 2.106024 2.603902 3.539741 3.660659 6 7 8 9 10 6 H 0.000000 7 H 1.784269 0.000000 8 H 3.406563 2.996857 0.000000 9 C 3.360952 2.680241 2.498746 0.000000 10 H 3.650956 3.021605 3.566240 1.090364 0.000000 11 H 3.698922 2.497041 2.454510 1.101198 1.776173 12 H 4.191339 3.689147 2.607244 1.090229 1.762417 11 12 11 H 0.000000 12 H 1.782646 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6697616 4.0507070 3.0144149 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5102997278 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.26D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000079 -0.000067 -0.000089 Rot= 1.000000 0.000042 -0.000011 -0.000081 Ang= 0.01 deg. 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) = -248.565178082 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004391148 0.005556633 -0.001980068 2 7 -0.004924761 -0.010089047 -0.001268472 3 6 -0.001874100 0.009545061 0.011729063 4 8 0.002417816 -0.005000445 -0.008476897 5 1 -0.000000502 -0.000001999 -0.000004971 6 1 0.000000199 -0.000002950 -0.000002955 7 1 -0.000002880 -0.000005530 -0.000002924 8 1 -0.000001751 -0.000000393 -0.000000154 9 6 -0.000013315 -0.000005436 0.000013936 10 1 0.000004402 0.000000968 -0.000001482 11 1 0.000000790 0.000001360 -0.000000728 12 1 0.000002955 0.000001779 -0.000004349 ------------------------------------------------------------------- Cartesian Forces: Max 0.011729063 RMS 0.003788250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011471609 RMS 0.002198643 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 16 out of 61 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= -9.42D-08 DEPred=-8.85D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.23D-03 DXMaxT set to 5.69D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00227 0.00328 0.02121 0.03700 0.06613 Eigenvalues --- 0.07204 0.07503 0.07795 0.12902 0.13828 Eigenvalues --- 0.14863 0.15508 0.15851 0.16176 0.17046 Eigenvalues --- 0.17972 0.19201 0.25969 0.31855 0.32142 Eigenvalues --- 0.33400 0.33862 0.34382 0.34679 0.35083 Eigenvalues --- 0.35244 0.35768 0.42913 0.868501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.22012283D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85540 0.10426 0.04035 Iteration 1 RMS(Cart)= 0.00010704 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78290 -0.00003 0.00004 -0.00013 -0.00008 2.78281 R2 2.06105 0.00000 -0.00000 0.00001 0.00001 2.06106 R3 2.05907 0.00000 -0.00000 0.00001 0.00001 2.05908 R4 2.07861 0.00001 -0.00001 0.00002 0.00002 2.07862 R5 2.68483 -0.00002 0.00001 -0.00005 -0.00004 2.68479 R6 2.77311 0.00001 -0.00002 0.00005 0.00003 2.77314 R7 2.26714 0.00000 -0.00001 0.00001 0.00000 2.26714 R8 2.10220 0.00000 -0.00000 0.00001 0.00000 2.10220 R9 2.06049 -0.00000 -0.00000 -0.00000 -0.00001 2.06048 R10 2.08096 -0.00000 0.00001 -0.00001 -0.00001 2.08096 R11 2.06023 -0.00000 0.00000 -0.00001 -0.00001 2.06022 A1 1.90050 0.00001 -0.00001 0.00006 0.00005 1.90055 A2 1.91325 0.00000 -0.00001 0.00003 0.00002 1.91327 A3 1.96047 0.00000 -0.00002 0.00003 0.00001 1.96048 A4 1.89021 -0.00000 0.00000 -0.00003 -0.00002 1.89018 A5 1.89298 -0.00000 0.00001 -0.00004 -0.00003 1.89294 A6 1.90509 -0.00000 0.00002 -0.00005 -0.00003 1.90506 A7 1.95496 -0.00061 -0.00000 0.00005 0.00004 1.95500 A8 1.92823 0.00376 -0.00003 0.00004 0.00000 1.92823 A9 1.93528 -0.00061 -0.00003 0.00001 -0.00002 1.93526 A10 2.17078 0.00029 -0.00005 0.00008 0.00002 2.17080 A11 1.99976 0.00028 0.00004 -0.00005 -0.00002 1.99974 A12 2.10786 0.00029 0.00001 -0.00002 -0.00001 2.10785 A13 1.89423 -0.00000 -0.00000 -0.00004 -0.00004 1.89419 A14 1.97544 -0.00000 0.00003 -0.00004 -0.00001 1.97543 A15 1.91950 -0.00000 0.00001 -0.00002 -0.00002 1.91948 A16 1.88986 0.00000 -0.00001 0.00003 0.00002 1.88987 A17 1.88227 0.00000 -0.00001 0.00003 0.00001 1.88229 A18 1.90015 0.00000 -0.00001 0.00005 0.00003 1.90018 D1 -3.01549 0.00078 0.00016 0.00006 0.00022 -3.01527 D2 1.10081 -0.00078 0.00022 -0.00001 0.00021 1.10102 D3 -0.95049 0.00078 0.00015 0.00009 0.00024 -0.95025 D4 -3.11737 -0.00078 0.00021 0.00002 0.00023 -3.11714 D5 1.17063 0.00078 0.00017 0.00005 0.00022 1.17085 D6 -0.99625 -0.00078 0.00022 -0.00001 0.00021 -0.99605 D7 1.57079 -0.01147 0.00000 0.00000 0.00000 1.57080 D8 -1.67551 -0.00202 -0.00006 0.00004 -0.00002 -1.67553 D9 -2.54945 -0.00746 -0.00006 0.00007 0.00002 -2.54942 D10 0.48743 0.00199 -0.00012 0.00012 0.00000 0.48743 D11 -1.07954 0.00075 -0.00001 0.00006 0.00004 -1.07949 D12 1.01884 0.00075 -0.00001 0.00004 0.00003 1.01888 D13 -3.13486 0.00075 0.00000 0.00006 0.00006 -3.13479 D14 3.02551 -0.00075 0.00003 -0.00003 -0.00000 3.02551 D15 -1.15930 -0.00075 0.00004 -0.00005 -0.00001 -1.15931 D16 0.97019 -0.00075 0.00004 -0.00003 0.00002 0.97021 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.989824D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4726 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,7) 1.1 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4208 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4675 -DE/DX = 0.0 ! ! R7 R(3,4) 1.1997 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1124 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1012 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.8906 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6211 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.3268 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.301 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.4595 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.1534 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0108 -DE/DX = -0.0006 ! ! A8 A(1,2,9) 110.4793 -DE/DX = 0.0038 ! ! A9 A(3,2,9) 110.8835 -DE/DX = -0.0006 ! ! A10 A(2,3,4) 124.3764 -DE/DX = 0.0003 ! ! A11 A(2,3,8) 114.5776 -DE/DX = 0.0003 ! ! A12 A(4,3,8) 120.7715 -DE/DX = 0.0003 ! ! A13 A(2,9,10) 108.5311 -DE/DX = 0.0 ! ! A14 A(2,9,11) 113.1843 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.9791 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2807 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8464 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8704 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -172.7749 -DE/DX = 0.0008 ! ! D2 D(5,1,2,9) 63.0718 -DE/DX = -0.0008 ! ! D3 D(6,1,2,3) -54.4588 -DE/DX = 0.0008 ! ! D4 D(6,1,2,9) -178.6122 -DE/DX = -0.0008 ! ! D5 D(7,1,2,3) 67.0721 -DE/DX = 0.0008 ! ! D6 D(7,1,2,9) -57.0812 -DE/DX = -0.0008 ! ! D7 D(1,2,3,4) 89.9999 -DE/DX = -0.0115 ! ! D8 D(1,2,3,8) -95.9998 -DE/DX = -0.002 ! ! D9 D(9,2,3,4) -146.0727 -DE/DX = -0.0075 ! ! D10 D(9,2,3,8) 27.9277 -DE/DX = 0.002 ! ! D11 D(1,2,9,10) -61.8528 -DE/DX = 0.0008 ! ! D12 D(1,2,9,11) 58.3755 -DE/DX = 0.0008 ! ! D13 D(1,2,9,12) -179.614 -DE/DX = 0.0008 ! ! D14 D(3,2,9,10) 173.3489 -DE/DX = -0.0008 ! ! D15 D(3,2,9,11) -66.4228 -DE/DX = -0.0008 ! ! D16 D(3,2,9,12) 55.5877 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01702222 RMS(Int)= 0.00981525 Iteration 2 RMS(Cart)= 0.00027963 RMS(Int)= 0.00981166 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00981166 Iteration 1 RMS(Cart)= 0.00672990 RMS(Int)= 0.00387671 Iteration 2 RMS(Cart)= 0.00266167 RMS(Int)= 0.00431500 Iteration 3 RMS(Cart)= 0.00105237 RMS(Int)= 0.00469261 Iteration 4 RMS(Cart)= 0.00041606 RMS(Int)= 0.00486570 Iteration 5 RMS(Cart)= 0.00016448 RMS(Int)= 0.00493736 Iteration 6 RMS(Cart)= 0.00006503 RMS(Int)= 0.00496616 Iteration 7 RMS(Cart)= 0.00002571 RMS(Int)= 0.00497762 Iteration 8 RMS(Cart)= 0.00001016 RMS(Int)= 0.00498216 Iteration 9 RMS(Cart)= 0.00000402 RMS(Int)= 0.00498396 Iteration 10 RMS(Cart)= 0.00000159 RMS(Int)= 0.00498467 Iteration 11 RMS(Cart)= 0.00000063 RMS(Int)= 0.00498495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047862 0.021549 0.028479 2 7 0 0.082403 0.464098 1.426984 3 6 0 1.167798 -0.165493 2.093339 4 8 0 2.259562 0.318643 2.209013 5 1 0 -0.813561 0.623362 -0.462526 6 1 0 0.895916 0.176242 -0.493696 7 1 0 -0.334159 -1.037630 -0.049720 8 1 0 0.886341 -1.071283 2.674590 9 6 0 -1.186215 0.205032 2.117652 10 1 0 -1.968193 0.795071 1.638845 11 1 0 -1.486608 -0.854039 2.089780 12 1 0 -1.116108 0.524448 3.157681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472629 0.000000 3 C 2.403427 1.420737 0.000000 4 O 3.188604 2.317918 1.199882 0.000000 5 H 1.090670 2.097228 3.328741 4.083387 0.000000 6 H 1.089639 2.105630 2.623634 3.030585 1.767257 7 H 1.099973 2.146944 2.758478 3.697126 1.777394 8 H 3.011465 2.135470 1.112442 2.008580 3.950061 9 C 2.386244 1.467491 2.383119 3.448859 2.640301 10 H 2.622840 2.087911 3.311145 4.292549 2.403834 11 H 2.661881 2.153737 2.742258 3.927236 3.024892 12 H 3.344542 2.106035 2.612483 3.512474 3.634173 6 7 8 9 10 6 H 0.000000 7 H 1.784288 0.000000 8 H 3.405062 2.985401 0.000000 9 C 3.339946 2.639642 2.496927 0.000000 10 H 3.624059 2.979952 3.564324 1.090363 0.000000 11 H 3.662274 2.437069 2.453586 1.101201 1.776184 12 H 4.183544 3.652253 2.605674 1.090229 1.762426 11 12 11 H 0.000000 12 H 1.782669 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7972462 4.0059094 3.0129452 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5384940444 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.18D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.028781 0.006061 0.010888 Rot= 0.999992 -0.000105 0.003462 -0.002057 Ang= -0.46 deg. 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) = -248.562776229 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007357431 0.005484517 -0.003519353 2 7 -0.008950579 -0.010018216 -0.007162061 3 6 -0.004133460 0.013262025 0.020943651 4 8 0.003354341 -0.006533740 -0.011170474 5 1 0.000129719 -0.000024961 0.000080693 6 1 0.000055654 -0.000097334 -0.000607105 7 1 0.000069954 -0.000054989 -0.000093311 8 1 0.001196703 -0.002563480 -0.002777793 9 6 0.000846390 0.000577395 0.004106147 10 1 0.000305075 0.000048057 -0.000112112 11 1 0.000106019 -0.000031380 0.000024465 12 1 -0.000337247 -0.000047893 0.000287255 ------------------------------------------------------------------- Cartesian Forces: Max 0.020943651 RMS 0.005708340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016297650 RMS 0.003383899 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00329 0.02141 0.03734 0.06612 Eigenvalues --- 0.07206 0.07503 0.07795 0.12866 0.13781 Eigenvalues --- 0.14860 0.15443 0.15844 0.16176 0.17013 Eigenvalues --- 0.17966 0.19161 0.25982 0.31854 0.32133 Eigenvalues --- 0.33381 0.33861 0.34381 0.34676 0.35077 Eigenvalues --- 0.35240 0.35768 0.42914 0.868501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19821526D-03 EMin= 2.27275507D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04284513 RMS(Int)= 0.00166977 Iteration 2 RMS(Cart)= 0.00137704 RMS(Int)= 0.00043212 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00043212 Iteration 1 RMS(Cart)= 0.00003859 RMS(Int)= 0.00002191 Iteration 2 RMS(Cart)= 0.00001517 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00002651 Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00002747 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00002787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78287 0.00166 0.00000 0.00270 0.00270 2.78556 R2 2.06107 -0.00014 0.00000 -0.00028 -0.00028 2.06079 R3 2.05912 0.00033 0.00000 0.00018 0.00018 2.05930 R4 2.07865 0.00004 0.00000 0.00090 0.00090 2.07954 R5 2.68480 0.00175 0.00000 0.01093 0.01093 2.69573 R6 2.77316 0.00114 0.00000 -0.00045 -0.00045 2.77271 R7 2.26745 -0.00066 0.00000 -0.00374 -0.00374 2.26371 R8 2.10221 0.00033 0.00000 0.00182 0.00182 2.10403 R9 2.06049 -0.00014 0.00000 0.00009 0.00009 2.06057 R10 2.08097 0.00000 0.00000 0.00113 0.00113 2.08210 R11 2.06024 0.00024 0.00000 0.00060 0.00060 2.06084 A1 1.90055 -0.00020 0.00000 -0.00391 -0.00391 1.89664 A2 1.91327 0.00076 0.00000 0.00015 0.00014 1.91341 A3 1.96049 0.00002 0.00000 0.00369 0.00369 1.96418 A4 1.89019 -0.00027 0.00000 0.00045 0.00045 1.89064 A5 1.89293 0.00001 0.00000 -0.00013 -0.00013 1.89280 A6 1.90506 -0.00033 0.00000 -0.00034 -0.00035 1.90471 A7 1.96040 -0.00231 0.00000 -0.02410 -0.02392 1.93648 A8 1.89382 0.00912 0.00000 0.03271 0.03250 1.92632 A9 1.94063 -0.00359 0.00000 -0.01694 -0.01670 1.92393 A10 2.16704 0.00153 0.00000 0.00377 0.00212 2.16917 A11 1.99610 0.00132 0.00000 0.00721 0.00556 2.00166 A12 2.10409 -0.00009 0.00000 0.00674 0.00509 2.10918 A13 1.89418 -0.00050 0.00000 0.00107 0.00107 1.89525 A14 1.97544 -0.00016 0.00000 -0.00019 -0.00019 1.97525 A15 1.91948 0.00065 0.00000 -0.00012 -0.00012 1.91936 A16 1.88987 0.00022 0.00000 -0.00002 -0.00002 1.88985 A17 1.88229 -0.00004 0.00000 0.00087 0.00087 1.88315 A18 1.90018 -0.00018 0.00000 -0.00153 -0.00154 1.89864 D1 -3.02244 0.00012 0.00000 -0.03174 -0.03185 -3.05429 D2 1.10819 -0.00025 0.00000 -0.01730 -0.01720 1.09099 D3 -0.95742 0.00012 0.00000 -0.03341 -0.03352 -0.99094 D4 -3.10997 -0.00026 0.00000 -0.01898 -0.01887 -3.12884 D5 1.16369 0.00024 0.00000 -0.03128 -0.03138 1.13231 D6 -0.98887 -0.00013 0.00000 -0.01684 -0.01673 -1.00560 D7 1.67551 -0.01630 0.00000 0.00000 -0.00000 1.67551 D8 -1.65684 -0.00005 0.00000 0.10559 0.10552 -1.55132 D9 -2.48157 -0.00873 0.00000 0.01293 0.01319 -2.46838 D10 0.46926 0.00752 0.00000 0.11851 0.11871 0.58797 D11 -1.08638 0.00059 0.00000 0.00840 0.00833 -1.07806 D12 1.01199 0.00043 0.00000 0.00899 0.00892 1.02090 D13 3.14150 0.00056 0.00000 0.00679 0.00672 -3.13497 D14 3.03240 -0.00043 0.00000 0.02740 0.02747 3.05988 D15 -1.15241 -0.00060 0.00000 0.02799 0.02807 -1.12435 D16 0.97710 -0.00047 0.00000 0.02580 0.02587 1.00297 Item Value Threshold Converged? Maximum Force 0.004698 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.165748 0.001800 NO RMS Displacement 0.042752 0.001200 NO Predicted change in Energy=-6.168271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033701 0.017936 0.026681 2 7 0 0.064361 0.476624 1.424119 3 6 0 1.148337 -0.162605 2.095942 4 8 0 2.240587 0.313536 2.219443 5 1 0 -0.813033 0.592245 -0.475364 6 1 0 0.910522 0.200686 -0.485734 7 1 0 -0.284640 -1.050780 -0.049866 8 1 0 0.887200 -1.127206 2.586880 9 6 0 -1.193881 0.222130 2.134674 10 1 0 -1.988427 0.789016 1.648537 11 1 0 -1.481512 -0.841449 2.139714 12 1 0 -1.116498 0.569868 3.165396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474057 0.000000 3 C 2.389906 1.426521 0.000000 4 O 3.173006 2.322734 1.197903 0.000000 5 H 1.090522 2.095525 3.320901 4.082187 0.000000 6 H 1.089736 2.107052 2.617936 3.016586 1.767503 7 H 1.100447 2.151138 2.728877 3.658946 1.777577 8 H 2.951953 2.145075 1.113403 2.010572 3.901877 9 C 2.414819 1.467253 2.373922 3.436730 2.663519 10 H 2.654418 2.088514 3.308329 4.293783 2.435411 11 H 2.701779 2.153861 2.716404 3.897995 3.056302 12 H 3.365800 2.105984 2.609545 3.497221 3.653454 6 7 8 9 10 6 H 0.000000 7 H 1.784534 0.000000 8 H 3.347357 2.886430 0.000000 9 C 3.360880 2.686863 2.521130 0.000000 10 H 3.647623 3.028582 3.580730 1.090409 0.000000 11 H 3.701466 2.504113 2.427429 1.101797 1.776692 12 H 4.192357 3.695456 2.688782 1.090549 1.763277 11 12 11 H 0.000000 12 H 1.782435 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6370011 4.0457446 3.0235951 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4810380134 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.14D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.006601 0.002899 0.005281 Rot= 0.999998 0.000787 0.001461 0.001306 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.563387688 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003641191 0.004743931 -0.001059919 2 7 -0.003553392 -0.008291614 -0.001491659 3 6 -0.002411131 0.007271001 0.009830674 4 8 0.002643609 -0.003567641 -0.007012858 5 1 -0.000038363 -0.000054521 -0.000099083 6 1 0.000017374 0.000008209 -0.000043697 7 1 -0.000030888 -0.000076001 -0.000029409 8 1 -0.000049619 -0.000062494 -0.000202283 9 6 -0.000311774 -0.000015297 0.000244206 10 1 0.000054122 -0.000018282 -0.000040434 11 1 -0.000006572 0.000009849 0.000007169 12 1 0.000045443 0.000052860 -0.000102707 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830674 RMS 0.003095508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009427101 RMS 0.001809208 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.11D-04 DEPred=-6.17D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 9.5631D-01 5.5324D-01 Trust test= 9.91D-01 RLast= 1.84D-01 DXMaxT set to 5.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00330 0.02144 0.03690 0.06610 Eigenvalues --- 0.07195 0.07510 0.07788 0.12870 0.13788 Eigenvalues --- 0.14796 0.15453 0.15884 0.16174 0.17006 Eigenvalues --- 0.17975 0.19062 0.25952 0.31843 0.32142 Eigenvalues --- 0.33483 0.33865 0.34382 0.34682 0.35097 Eigenvalues --- 0.35240 0.35851 0.42959 0.868701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.91342969D-06 EMin= 2.26959987D-03 Quartic linear search produced a step of 0.03447. Iteration 1 RMS(Cart)= 0.00655783 RMS(Int)= 0.00003683 Iteration 2 RMS(Cart)= 0.00003433 RMS(Int)= 0.00001577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001577 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78556 -0.00051 0.00009 -0.00193 -0.00184 2.78372 R2 2.06079 0.00004 -0.00001 0.00015 0.00014 2.06093 R3 2.05930 0.00004 0.00001 0.00014 0.00015 2.05945 R4 2.07954 0.00008 0.00003 0.00033 0.00036 2.07991 R5 2.69573 -0.00026 0.00038 -0.00117 -0.00079 2.69494 R6 2.77271 0.00024 -0.00002 0.00052 0.00050 2.77321 R7 2.26371 0.00027 -0.00013 0.00029 0.00016 2.26387 R8 2.10403 -0.00002 0.00006 0.00004 0.00011 2.10413 R9 2.06057 -0.00003 0.00000 -0.00019 -0.00018 2.06039 R10 2.08210 -0.00001 0.00004 -0.00000 0.00004 2.08213 R11 2.06084 -0.00008 0.00002 -0.00024 -0.00021 2.06062 A1 1.89664 0.00014 -0.00013 0.00123 0.00109 1.89773 A2 1.91341 0.00002 0.00000 0.00020 0.00021 1.91362 A3 1.96418 -0.00000 0.00013 0.00013 0.00025 1.96443 A4 1.89064 -0.00006 0.00002 -0.00031 -0.00029 1.89035 A5 1.89280 -0.00008 -0.00000 -0.00080 -0.00081 1.89199 A6 1.90471 -0.00002 -0.00001 -0.00047 -0.00048 1.90423 A7 1.93648 -0.00049 -0.00082 0.00123 0.00042 1.93689 A8 1.92632 0.00314 0.00112 0.00030 0.00141 1.92774 A9 1.92393 -0.00043 -0.00058 0.00120 0.00063 1.92455 A10 2.16917 0.00055 0.00007 0.00150 0.00152 2.17068 A11 2.00166 -0.00009 0.00019 -0.00158 -0.00145 2.00021 A12 2.10918 0.00013 0.00018 0.00019 0.00031 2.10949 A13 1.89525 -0.00008 0.00004 -0.00095 -0.00091 1.89434 A14 1.97525 0.00006 -0.00001 0.00056 0.00055 1.97580 A15 1.91936 -0.00010 -0.00000 -0.00067 -0.00068 1.91869 A16 1.88985 0.00002 -0.00000 0.00011 0.00011 1.88996 A17 1.88315 0.00005 0.00003 0.00029 0.00032 1.88347 A18 1.89864 0.00006 -0.00005 0.00066 0.00061 1.89925 D1 -3.05429 0.00062 -0.00110 0.00032 -0.00079 -3.05508 D2 1.09099 -0.00067 -0.00059 -0.00226 -0.00285 1.08814 D3 -0.99094 0.00064 -0.00116 0.00078 -0.00038 -0.99131 D4 -3.12884 -0.00064 -0.00065 -0.00179 -0.00244 -3.13128 D5 1.13231 0.00063 -0.00108 0.00041 -0.00067 1.13163 D6 -1.00560 -0.00066 -0.00058 -0.00216 -0.00274 -1.00834 D7 1.67551 -0.00943 -0.00000 0.00000 0.00000 1.67551 D8 -1.55132 -0.00150 0.00364 0.00158 0.00522 -1.54611 D9 -2.46838 -0.00607 0.00045 0.00205 0.00252 -2.46586 D10 0.58797 0.00185 0.00409 0.00364 0.00773 0.59571 D11 -1.07806 0.00062 0.00029 0.01325 0.01354 -1.06452 D12 1.02090 0.00063 0.00031 0.01310 0.01340 1.03431 D13 -3.13497 0.00067 0.00023 0.01385 0.01408 -3.12089 D14 3.05988 -0.00060 0.00095 0.01067 0.01162 3.07150 D15 -1.12435 -0.00059 0.00097 0.01051 0.01148 -1.11286 D16 1.00297 -0.00055 0.00089 0.01126 0.01216 1.01513 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.022395 0.001800 NO RMS Displacement 0.006557 0.001200 NO Predicted change in Energy=-3.769047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033456 0.019703 0.027382 2 7 0 0.064352 0.475357 1.424804 3 6 0 1.148098 -0.164325 2.095676 4 8 0 2.240698 0.310678 2.221269 5 1 0 -0.813386 0.593609 -0.474362 6 1 0 0.910566 0.204084 -0.484986 7 1 0 -0.283381 -1.049272 -0.051575 8 1 0 0.886966 -1.132364 2.579933 9 6 0 -1.194181 0.222335 2.135918 10 1 0 -1.989732 0.780867 1.642037 11 1 0 -1.477535 -0.842309 2.151565 12 1 0 -1.119694 0.581637 3.162760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473083 0.000000 3 C 2.389096 1.426102 0.000000 4 O 3.173261 2.323351 1.197989 0.000000 5 H 1.090598 2.095528 3.320690 4.083369 0.000000 6 H 1.089814 2.106410 2.617626 3.017355 1.767442 7 H 1.100639 2.150606 2.728178 3.658724 1.777277 8 H 2.947872 2.143777 1.113460 2.010870 3.898576 9 C 2.415423 1.467518 2.374320 3.437075 2.663909 10 H 2.648301 2.088010 3.308346 4.295710 2.428580 11 H 2.709351 2.154493 2.712330 3.893520 3.065689 12 H 3.365453 2.105647 2.614958 3.500294 3.650017 6 7 8 9 10 6 H 0.000000 7 H 1.784449 0.000000 8 H 3.343707 2.881223 0.000000 9 C 3.361463 2.689176 2.522604 0.000000 10 H 3.642613 3.021484 3.579873 1.090311 0.000000 11 H 3.708014 2.514491 2.420433 1.101817 1.776701 12 H 4.191724 3.700166 2.702623 1.090435 1.763308 11 12 11 H 0.000000 12 H 1.782747 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6363786 4.0454337 3.0232292 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4849867634 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.13D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000252 0.001083 0.000926 Rot= 1.000000 -0.000330 0.000076 0.000302 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.563391476 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003582719 0.004350776 -0.001462472 2 7 -0.003718782 -0.007595482 -0.001124655 3 6 -0.002136992 0.006665947 0.009546331 4 8 0.002301972 -0.003419649 -0.006929295 5 1 -0.000000084 -0.000006180 -0.000005930 6 1 -0.000005798 -0.000003271 -0.000019371 7 1 -0.000001391 -0.000037383 -0.000037896 8 1 0.000008667 0.000001213 0.000020449 9 6 -0.000063944 0.000056735 0.000050338 10 1 -0.000014920 -0.000004632 0.000003175 11 1 0.000027392 0.000006926 -0.000028573 12 1 0.000021160 -0.000015001 -0.000012101 ------------------------------------------------------------------- Cartesian Forces: Max 0.009546331 RMS 0.002943203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009151247 RMS 0.001751658 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 17 out of 61 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 DE= -3.79D-06 DEPred=-3.77D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 9.5631D-01 9.9850D-02 Trust test= 1.01D+00 RLast= 3.33D-02 DXMaxT set to 5.69D-01 ITU= 1 1 0 Eigenvalues --- 0.00261 0.00315 0.02058 0.03691 0.06614 Eigenvalues --- 0.07203 0.07509 0.07850 0.12808 0.13524 Eigenvalues --- 0.14780 0.15310 0.15878 0.16186 0.17043 Eigenvalues --- 0.18199 0.19072 0.25731 0.31791 0.32146 Eigenvalues --- 0.32786 0.33866 0.34385 0.34612 0.34997 Eigenvalues --- 0.35220 0.35707 0.42670 0.868521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.35952943D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81056 0.18944 Iteration 1 RMS(Cart)= 0.00171560 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78372 -0.00012 0.00035 -0.00085 -0.00051 2.78322 R2 2.06093 -0.00000 -0.00003 0.00003 0.00000 2.06093 R3 2.05945 0.00000 -0.00003 0.00005 0.00003 2.05948 R4 2.07991 0.00004 -0.00007 0.00022 0.00015 2.08006 R5 2.69494 -0.00008 0.00015 -0.00041 -0.00026 2.69469 R6 2.77321 0.00003 -0.00009 0.00019 0.00009 2.77330 R7 2.26387 0.00002 -0.00003 0.00008 0.00005 2.26392 R8 2.10413 0.00001 -0.00002 0.00006 0.00004 2.10417 R9 2.06039 0.00001 0.00004 -0.00001 0.00002 2.06041 R10 2.08213 -0.00001 -0.00001 -0.00005 -0.00006 2.08207 R11 2.06062 -0.00002 0.00004 -0.00010 -0.00006 2.06057 A1 1.89773 -0.00000 -0.00021 0.00021 0.00001 1.89774 A2 1.91362 0.00002 -0.00004 0.00023 0.00019 1.91381 A3 1.96443 0.00005 -0.00005 0.00041 0.00036 1.96480 A4 1.89035 -0.00001 0.00006 -0.00020 -0.00015 1.89020 A5 1.89199 -0.00002 0.00015 -0.00034 -0.00018 1.89181 A6 1.90423 -0.00003 0.00009 -0.00034 -0.00025 1.90398 A7 1.93689 -0.00049 -0.00008 0.00022 0.00014 1.93703 A8 1.92774 0.00308 -0.00027 0.00046 0.00019 1.92792 A9 1.92455 -0.00047 -0.00012 0.00019 0.00007 1.92463 A10 2.17068 0.00019 -0.00029 0.00044 0.00015 2.17084 A11 2.00021 0.00018 0.00027 -0.00022 0.00006 2.00027 A12 2.10949 0.00015 -0.00006 -0.00017 -0.00023 2.10926 A13 1.89434 0.00004 0.00017 0.00005 0.00022 1.89456 A14 1.97580 -0.00006 -0.00010 -0.00032 -0.00042 1.97538 A15 1.91869 -0.00001 0.00013 -0.00024 -0.00011 1.91858 A16 1.88996 0.00001 -0.00002 0.00007 0.00005 1.89001 A17 1.88347 0.00001 -0.00006 0.00026 0.00020 1.88367 A18 1.89925 0.00003 -0.00012 0.00020 0.00009 1.89934 D1 -3.05508 0.00060 0.00015 -0.00192 -0.00177 -3.05685 D2 1.08814 -0.00060 0.00054 -0.00263 -0.00209 1.08605 D3 -0.99131 0.00059 0.00007 -0.00191 -0.00184 -0.99315 D4 -3.13128 -0.00061 0.00046 -0.00262 -0.00216 -3.13344 D5 1.13163 0.00059 0.00013 -0.00190 -0.00177 1.12986 D6 -1.00834 -0.00060 0.00052 -0.00261 -0.00209 -1.01043 D7 1.67551 -0.00915 -0.00000 0.00000 -0.00000 1.67551 D8 -1.54611 -0.00164 -0.00099 0.00077 -0.00021 -1.54632 D9 -2.46586 -0.00590 -0.00048 0.00086 0.00039 -2.46547 D10 0.59571 0.00160 -0.00147 0.00164 0.00017 0.59588 D11 -1.06452 0.00058 -0.00256 -0.00021 -0.00277 -1.06729 D12 1.03431 0.00057 -0.00254 -0.00028 -0.00282 1.03148 D13 -3.12089 0.00056 -0.00267 -0.00041 -0.00308 -3.12397 D14 3.07150 -0.00058 -0.00220 -0.00093 -0.00313 3.06837 D15 -1.11286 -0.00058 -0.00218 -0.00100 -0.00318 -1.11604 D16 1.01513 -0.00060 -0.00230 -0.00113 -0.00343 1.01169 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004942 0.001800 NO RMS Displacement 0.001716 0.001200 NO Predicted change in Energy=-2.068631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033309 0.019178 0.027486 2 7 0 0.064345 0.475155 1.424531 3 6 0 1.147938 -0.164098 2.095770 4 8 0 2.240544 0.310931 2.221476 5 1 0 -0.814479 0.591628 -0.473990 6 1 0 0.910056 0.205106 -0.485561 7 1 0 -0.281407 -1.050300 -0.051575 8 1 0 0.886830 -1.131905 2.580551 9 6 0 -1.194305 0.222747 2.135759 10 1 0 -1.989349 0.783483 1.643532 11 1 0 -1.479018 -0.841534 2.149118 12 1 0 -1.118533 0.579609 3.163324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472815 0.000000 3 C 2.388877 1.425967 0.000000 4 O 3.173187 2.323346 1.198016 0.000000 5 H 1.090599 2.095299 3.320522 4.083809 0.000000 6 H 1.089828 2.106325 2.618429 3.018186 1.767358 7 H 1.100721 2.150685 2.727539 3.657861 1.777225 8 H 2.947845 2.143713 1.113481 2.010784 3.898107 9 C 2.415401 1.467567 2.374310 3.437050 2.662917 10 H 2.649879 2.088225 3.308322 4.295267 2.429203 11 H 2.707807 2.154220 2.713422 3.894682 3.062068 12 H 3.365304 2.105591 2.613362 3.498952 3.650020 6 7 8 9 10 6 H 0.000000 7 H 1.784369 0.000000 8 H 3.345024 2.880889 0.000000 9 C 3.361542 2.690438 2.522706 0.000000 10 H 3.643365 3.025428 3.580380 1.090324 0.000000 11 H 3.707380 2.514141 2.422331 1.101787 1.776720 12 H 4.191633 3.700400 2.700071 1.090404 1.763421 11 12 11 H 0.000000 12 H 1.782753 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6368086 4.0456349 3.0233278 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4895502022 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.13D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000130 -0.000471 -0.000003 Rot= 1.000000 0.000089 0.000036 -0.000005 Ang= 0.01 deg. 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) = -248.563391671 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003561473 0.004305910 -0.001611941 2 7 -0.003750257 -0.007499539 -0.001063204 3 6 -0.002074473 0.006621212 0.009629585 4 8 0.002275044 -0.003415614 -0.006957706 5 1 -0.000002610 -0.000000942 -0.000010155 6 1 0.000000474 -0.000000436 -0.000002264 7 1 -0.000008042 -0.000003743 -0.000001800 8 1 0.000001277 0.000004536 0.000005987 9 6 -0.000006496 -0.000010719 0.000014585 10 1 0.000006813 -0.000000221 -0.000001135 11 1 -0.000003587 -0.000002786 0.000001486 12 1 0.000000385 0.000002343 -0.000003438 ------------------------------------------------------------------- Cartesian Forces: Max 0.009629585 RMS 0.002941025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009156285 RMS 0.001752427 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 17 out of 61 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= -1.95D-07 DEPred=-2.07D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 9.01D-03 DXMaxT set to 5.69D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00280 0.00345 0.02085 0.03678 0.06622 Eigenvalues --- 0.07206 0.07510 0.07880 0.12313 0.13155 Eigenvalues --- 0.14780 0.15082 0.15885 0.16199 0.16977 Eigenvalues --- 0.18658 0.19066 0.26210 0.30662 0.32026 Eigenvalues --- 0.32451 0.33868 0.34434 0.34580 0.34954 Eigenvalues --- 0.35213 0.35654 0.41960 0.870421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.60656297D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.76377 0.19466 0.04157 Iteration 1 RMS(Cart)= 0.00033503 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78322 -0.00003 0.00020 -0.00030 -0.00011 2.78311 R2 2.06093 0.00001 -0.00001 0.00003 0.00002 2.06096 R3 2.05948 0.00000 -0.00001 0.00002 0.00001 2.05948 R4 2.08006 0.00001 -0.00005 0.00007 0.00002 2.08008 R5 2.69469 -0.00003 0.00009 -0.00017 -0.00007 2.69461 R6 2.77330 0.00001 -0.00004 0.00010 0.00006 2.77336 R7 2.26392 -0.00001 -0.00002 0.00002 0.00000 2.26392 R8 2.10417 -0.00000 -0.00001 0.00001 -0.00001 2.10417 R9 2.06041 -0.00000 0.00000 -0.00001 -0.00001 2.06040 R10 2.08207 0.00000 0.00001 -0.00001 0.00000 2.08208 R11 2.06057 -0.00000 0.00002 -0.00004 -0.00001 2.06055 A1 1.89774 0.00001 -0.00005 0.00015 0.00010 1.89784 A2 1.91381 0.00000 -0.00005 0.00007 0.00002 1.91383 A3 1.96480 0.00000 -0.00010 0.00010 -0.00000 1.96479 A4 1.89020 -0.00001 0.00005 -0.00011 -0.00006 1.89014 A5 1.89181 -0.00001 0.00008 -0.00014 -0.00006 1.89174 A6 1.90398 0.00000 0.00008 -0.00008 -0.00000 1.90398 A7 1.93703 -0.00047 -0.00005 0.00013 0.00008 1.93711 A8 1.92792 0.00306 -0.00010 0.00010 -0.00000 1.92792 A9 1.92463 -0.00048 -0.00004 0.00000 -0.00004 1.92459 A10 2.17084 0.00016 -0.00010 0.00004 -0.00006 2.17078 A11 2.00027 0.00019 0.00005 0.00000 0.00005 2.00032 A12 2.10926 0.00018 0.00004 -0.00005 -0.00001 2.10925 A13 1.89456 -0.00001 -0.00001 -0.00005 -0.00007 1.89449 A14 1.97538 0.00001 0.00008 -0.00006 0.00002 1.97540 A15 1.91858 -0.00000 0.00005 -0.00005 0.00000 1.91858 A16 1.89001 0.00000 -0.00002 0.00002 0.00001 1.89002 A17 1.88367 0.00000 -0.00006 0.00006 -0.00000 1.88366 A18 1.89934 0.00000 -0.00005 0.00009 0.00004 1.89938 D1 -3.05685 0.00059 0.00045 0.00021 0.00066 -3.05619 D2 1.08605 -0.00059 0.00061 0.00005 0.00066 1.08671 D3 -0.99315 0.00059 0.00045 0.00021 0.00066 -0.99249 D4 -3.13344 -0.00059 0.00061 0.00005 0.00066 -3.13278 D5 1.12986 0.00060 0.00045 0.00022 0.00067 1.13053 D6 -1.01043 -0.00059 0.00061 0.00006 0.00067 -1.00976 D7 1.67551 -0.00916 0.00000 0.00000 -0.00000 1.67551 D8 -1.54632 -0.00163 -0.00017 -0.00003 -0.00020 -1.54652 D9 -2.46547 -0.00592 -0.00020 0.00021 0.00002 -2.46545 D10 0.59588 0.00160 -0.00036 0.00019 -0.00018 0.59570 D11 -1.06729 0.00058 0.00009 0.00009 0.00018 -1.06711 D12 1.03148 0.00058 0.00011 0.00005 0.00016 1.03164 D13 -3.12397 0.00058 0.00014 0.00008 0.00022 -3.12374 D14 3.06837 -0.00058 0.00026 -0.00015 0.00011 3.06848 D15 -1.11604 -0.00058 0.00027 -0.00019 0.00008 -1.11596 D16 1.01169 -0.00058 0.00031 -0.00015 0.00015 1.01185 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-1.299854D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4728 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,7) 1.1007 -DE/DX = 0.0 ! ! R5 R(2,3) 1.426 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4676 -DE/DX = 0.0 ! ! R7 R(3,4) 1.198 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1135 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1018 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.7324 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6534 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.5745 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.3006 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.3925 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.09 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9838 -DE/DX = -0.0005 ! ! A8 A(1,2,9) 110.4619 -DE/DX = 0.0031 ! ! A9 A(3,2,9) 110.273 -DE/DX = -0.0005 ! ! A10 A(2,3,4) 124.3799 -DE/DX = 0.0002 ! ! A11 A(2,3,8) 114.6071 -DE/DX = 0.0002 ! ! A12 A(4,3,8) 120.8518 -DE/DX = 0.0002 ! ! A13 A(2,9,10) 108.5504 -DE/DX = 0.0 ! ! A14 A(2,9,11) 113.181 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.9266 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2897 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.9262 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8241 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -175.1446 -DE/DX = 0.0006 ! ! D2 D(5,1,2,9) 62.2258 -DE/DX = -0.0006 ! ! D3 D(6,1,2,3) -56.9034 -DE/DX = 0.0006 ! ! D4 D(6,1,2,9) -179.5329 -DE/DX = -0.0006 ! ! D5 D(7,1,2,3) 64.7362 -DE/DX = 0.0006 ! ! D6 D(7,1,2,9) -57.8933 -DE/DX = -0.0006 ! ! D7 D(1,2,3,4) 95.9999 -DE/DX = -0.0092 ! ! D8 D(1,2,3,8) -88.5976 -DE/DX = -0.0016 ! ! D9 D(9,2,3,4) -141.2612 -DE/DX = -0.0059 ! ! D10 D(9,2,3,8) 34.1413 -DE/DX = 0.0016 ! ! D11 D(1,2,9,10) -61.1512 -DE/DX = 0.0006 ! ! D12 D(1,2,9,11) 59.0997 -DE/DX = 0.0006 ! ! D13 D(1,2,9,12) -178.9901 -DE/DX = 0.0006 ! ! D14 D(3,2,9,10) 175.8046 -DE/DX = -0.0006 ! ! D15 D(3,2,9,11) -63.9444 -DE/DX = -0.0006 ! ! D16 D(3,2,9,12) 57.9657 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01721307 RMS(Int)= 0.00979341 Iteration 2 RMS(Cart)= 0.00028418 RMS(Int)= 0.00978971 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00978971 Iteration 1 RMS(Cart)= 0.00677130 RMS(Int)= 0.00385024 Iteration 2 RMS(Cart)= 0.00266497 RMS(Int)= 0.00428486 Iteration 3 RMS(Cart)= 0.00104859 RMS(Int)= 0.00465736 Iteration 4 RMS(Cart)= 0.00041257 RMS(Int)= 0.00482720 Iteration 5 RMS(Cart)= 0.00016232 RMS(Int)= 0.00489716 Iteration 6 RMS(Cart)= 0.00006386 RMS(Int)= 0.00492514 Iteration 7 RMS(Cart)= 0.00002513 RMS(Int)= 0.00493621 Iteration 8 RMS(Cart)= 0.00000989 RMS(Int)= 0.00494058 Iteration 9 RMS(Cart)= 0.00000389 RMS(Int)= 0.00494230 Iteration 10 RMS(Cart)= 0.00000153 RMS(Int)= 0.00494298 Iteration 11 RMS(Cart)= 0.00000060 RMS(Int)= 0.00494325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047853 0.017178 0.032733 2 7 0 0.083246 0.482213 1.424011 3 6 0 1.164444 -0.168685 2.087809 4 8 0 2.235404 0.332494 2.281458 5 1 0 -0.830916 0.596387 -0.457954 6 1 0 0.887722 0.186406 -0.500036 7 1 0 -0.311844 -1.049404 -0.033212 8 1 0 0.893952 -1.135050 2.570312 9 6 0 -1.181537 0.222649 2.121727 10 1 0 -1.972234 0.788507 1.628371 11 1 0 -1.466408 -0.841682 2.121702 12 1 0 -1.114661 0.568988 3.153501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472787 0.000000 3 C 2.393230 1.425933 0.000000 4 O 3.220163 2.321510 1.198180 0.000000 5 H 1.090616 2.095358 3.323809 4.120235 0.000000 6 H 1.089854 2.106333 2.626710 3.094235 1.767363 7 H 1.100744 2.150686 2.730169 3.708883 1.777208 8 H 2.941757 2.141679 1.113480 2.009133 3.891457 9 C 2.385656 1.467603 2.378638 3.422435 2.630089 10 H 2.616152 2.088200 3.311503 4.282369 2.385848 11 H 2.667158 2.154275 2.715779 3.886852 3.021013 12 H 3.343915 2.105623 2.621866 3.469772 3.622688 6 7 8 9 10 6 H 0.000000 7 H 1.784407 0.000000 8 H 3.342651 2.870473 0.000000 9 C 3.340177 2.649197 2.520363 0.000000 10 H 3.615521 2.982562 3.578037 1.090320 0.000000 11 H 3.670477 2.453533 2.420458 1.101795 1.776725 12 H 4.183806 3.663175 2.697848 1.090404 1.763417 11 12 11 H 0.000000 12 H 1.782786 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7733504 4.0011696 3.0219926 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5309753249 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.06D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.029045 0.006554 0.010942 Rot= 0.999992 -0.000217 0.003595 -0.001741 Ang= -0.46 deg. 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) = -248.561397889 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006525870 0.004324849 -0.003233810 2 7 -0.007388685 -0.007673591 -0.006903596 3 6 -0.004852122 0.009726041 0.018950272 4 8 0.003184136 -0.004702074 -0.009664514 5 1 0.000150487 -0.000027505 0.000063518 6 1 0.000042556 -0.000117002 -0.000588662 7 1 0.000068348 -0.000042771 -0.000042597 8 1 0.001340391 -0.002204274 -0.003022181 9 6 0.000826734 0.000759258 0.004263413 10 1 0.000312675 0.000041622 -0.000112008 11 1 0.000129835 -0.000019127 0.000005494 12 1 -0.000340224 -0.000065426 0.000284672 ------------------------------------------------------------------- Cartesian Forces: Max 0.018950272 RMS 0.004920879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013963041 RMS 0.002970204 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00280 0.00346 0.02105 0.03704 0.06621 Eigenvalues --- 0.07207 0.07510 0.07879 0.12281 0.13154 Eigenvalues --- 0.14746 0.15003 0.15885 0.16198 0.16937 Eigenvalues --- 0.18655 0.19027 0.26221 0.30640 0.32020 Eigenvalues --- 0.32432 0.33868 0.34431 0.34579 0.34953 Eigenvalues --- 0.35212 0.35652 0.41960 0.870411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21904425D-03 EMin= 2.80367326D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04274724 RMS(Int)= 0.00174652 Iteration 2 RMS(Cart)= 0.00143447 RMS(Int)= 0.00043372 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00043372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043372 Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00001533 Iteration 2 RMS(Cart)= 0.00001067 RMS(Int)= 0.00001706 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00001854 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00001921 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78316 0.00168 0.00000 -0.00104 -0.00104 2.78212 R2 2.06097 -0.00015 0.00000 0.00005 0.00005 2.06102 R3 2.05953 0.00031 0.00000 0.00036 0.00036 2.05988 R4 2.08010 0.00003 0.00000 0.00161 0.00161 2.08172 R5 2.69462 0.00138 0.00000 0.00812 0.00812 2.70275 R6 2.77337 0.00119 0.00000 0.00058 0.00058 2.77395 R7 2.26423 -0.00068 0.00000 -0.00331 -0.00331 2.26092 R8 2.10417 0.00028 0.00000 0.00177 0.00177 2.10594 R9 2.06041 -0.00015 0.00000 -0.00009 -0.00009 2.06031 R10 2.08209 -0.00001 0.00000 0.00101 0.00101 2.08310 R11 2.06057 0.00023 0.00000 0.00011 0.00011 2.06067 A1 1.89783 -0.00016 0.00000 -0.00139 -0.00139 1.89645 A2 1.91383 0.00076 0.00000 0.00080 0.00080 1.91463 A3 1.96481 -0.00007 0.00000 0.00356 0.00356 1.96836 A4 1.89015 -0.00028 0.00000 -0.00048 -0.00048 1.88968 A5 1.89173 0.00003 0.00000 -0.00150 -0.00150 1.89023 A6 1.90398 -0.00031 0.00000 -0.00116 -0.00116 1.90282 A7 1.94241 -0.00217 0.00000 -0.02113 -0.02097 1.92144 A8 1.89288 0.00851 0.00000 0.03545 0.03533 1.92821 A9 1.92987 -0.00344 0.00000 -0.01538 -0.01515 1.91472 A10 2.16764 0.00113 0.00000 0.00393 0.00226 2.16990 A11 1.99730 0.00106 0.00000 0.00501 0.00335 2.00065 A12 2.10612 -0.00009 0.00000 0.00660 0.00494 2.11106 A13 1.89449 -0.00050 0.00000 -0.00001 -0.00001 1.89448 A14 1.97541 -0.00020 0.00000 -0.00053 -0.00053 1.97487 A15 1.91858 0.00068 0.00000 -0.00078 -0.00078 1.91781 A16 1.89002 0.00023 0.00000 0.00024 0.00024 1.89026 A17 1.88367 -0.00003 0.00000 0.00158 0.00158 1.88525 A18 1.89938 -0.00018 0.00000 -0.00037 -0.00037 1.89901 D1 -3.06303 -0.00006 0.00000 -0.02243 -0.02252 -3.08555 D2 1.09353 -0.00006 0.00000 -0.01344 -0.01335 1.08018 D3 -0.99932 -0.00004 0.00000 -0.02336 -0.02345 -1.02277 D4 -3.12594 -0.00005 0.00000 -0.01437 -0.01428 -3.14023 D5 1.12371 0.00006 0.00000 -0.02186 -0.02195 1.10176 D6 -1.00292 0.00005 0.00000 -0.01287 -0.01278 -1.01570 D7 1.78023 -0.01396 0.00000 0.00000 -0.00000 1.78023 D8 -1.52772 0.00027 0.00000 0.10634 0.10629 -1.42143 D9 -2.39795 -0.00698 0.00000 0.02032 0.02050 -2.37746 D10 0.57728 0.00726 0.00000 0.12666 0.12679 0.70407 D11 -1.07376 0.00044 0.00000 0.01052 0.01047 -1.06330 D12 1.02498 0.00026 0.00000 0.01048 0.01042 1.03540 D13 -3.13040 0.00039 0.00000 0.00906 0.00901 -3.12139 D14 3.07514 -0.00027 0.00000 0.02326 0.02331 3.09845 D15 -1.10930 -0.00045 0.00000 0.02321 0.02326 -1.08603 D16 1.01851 -0.00032 0.00000 0.02180 0.02185 1.04036 Item Value Threshold Converged? Maximum Force 0.004806 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.178177 0.001800 NO RMS Displacement 0.042631 0.001200 NO Predicted change in Energy=-6.289357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033708 0.013041 0.031579 2 7 0 0.064402 0.489957 1.420969 3 6 0 1.144084 -0.166757 2.090730 4 8 0 2.213287 0.329841 2.294769 5 1 0 -0.825049 0.568649 -0.472988 6 1 0 0.904205 0.204620 -0.489774 7 1 0 -0.268646 -1.061147 -0.035056 8 1 0 0.901578 -1.183942 2.476025 9 6 0 -1.190332 0.238420 2.140085 10 1 0 -1.991813 0.782515 1.639804 11 1 0 -1.464493 -0.828763 2.173127 12 1 0 -1.114201 0.613566 3.161151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472236 0.000000 3 C 2.378996 1.430232 0.000000 4 O 3.204900 2.325268 1.196427 0.000000 5 H 1.090645 2.093893 3.315260 4.116915 0.000000 6 H 1.090043 2.106567 2.618103 3.079458 1.767235 7 H 1.101598 2.153335 2.704571 3.677353 1.776964 8 H 2.877993 2.148474 1.114418 2.011212 3.840506 9 C 2.415445 1.467909 2.369832 3.408359 2.659066 10 H 2.648141 2.088420 3.307310 4.279808 2.423008 11 H 2.709614 2.154596 2.692529 3.857879 3.059995 12 H 3.364865 2.105378 2.618120 3.450115 3.645900 6 7 8 9 10 6 H 0.000000 7 H 1.784521 0.000000 8 H 3.274763 2.773090 0.000000 9 C 3.362201 2.696223 2.551873 0.000000 10 H 3.640877 3.028787 3.596933 1.090271 0.000000 11 H 3.710749 2.521929 2.411678 1.102332 1.777277 12 H 4.191713 3.706125 2.786359 1.090461 1.764438 11 12 11 H 0.000000 12 H 1.783033 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6061444 4.0455942 3.0328542 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5062579651 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.02D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.006477 0.001342 0.006382 Rot= 0.999998 0.000748 0.001738 0.000916 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.562014979 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002552264 0.003093718 -0.001515221 2 7 -0.002789927 -0.005698564 -0.000670806 3 6 -0.002141338 0.004541147 0.007468435 4 8 0.002403908 -0.002200225 -0.005185275 5 1 -0.000004591 -0.000003474 0.000037206 6 1 0.000007011 0.000028465 0.000031761 7 1 0.000054421 0.000068990 0.000045602 8 1 0.000013047 0.000009254 -0.000144801 9 6 -0.000031911 0.000087783 -0.000085693 10 1 -0.000063984 -0.000009407 0.000002078 11 1 0.000000793 0.000044324 -0.000000059 12 1 0.000000308 0.000037989 0.000016773 ------------------------------------------------------------------- Cartesian Forces: Max 0.007468435 RMS 0.002221350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006938382 RMS 0.001330625 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.17D-04 DEPred=-6.29D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 9.5631D-01 5.5159D-01 Trust test= 9.81D-01 RLast= 1.84D-01 DXMaxT set to 5.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00345 0.02098 0.03732 0.06618 Eigenvalues --- 0.07198 0.07510 0.07881 0.12307 0.13152 Eigenvalues --- 0.14733 0.15055 0.15892 0.16194 0.16943 Eigenvalues --- 0.18629 0.19055 0.26234 0.30601 0.32011 Eigenvalues --- 0.32460 0.33871 0.34435 0.34580 0.34957 Eigenvalues --- 0.35212 0.35646 0.41925 0.870861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67469265D-06 EMin= 2.80293147D-03 Quartic linear search produced a step of 0.02090. Iteration 1 RMS(Cart)= 0.00377817 RMS(Int)= 0.00001230 Iteration 2 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000939 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78212 0.00011 -0.00002 0.00028 0.00026 2.78238 R2 2.06102 -0.00002 0.00000 -0.00009 -0.00009 2.06093 R3 2.05988 -0.00000 0.00001 -0.00000 0.00000 2.05989 R4 2.08172 -0.00008 0.00003 -0.00025 -0.00022 2.08150 R5 2.70275 0.00013 0.00017 -0.00021 -0.00004 2.70271 R6 2.77395 0.00002 0.00001 -0.00029 -0.00028 2.77367 R7 2.26092 0.00035 -0.00007 0.00038 0.00031 2.26123 R8 2.10594 -0.00006 0.00004 -0.00014 -0.00010 2.10585 R9 2.06031 0.00004 -0.00000 0.00007 0.00007 2.06038 R10 2.08310 -0.00004 0.00002 -0.00007 -0.00005 2.08306 R11 2.06067 0.00003 0.00000 0.00009 0.00010 2.06077 A1 1.89645 -0.00002 -0.00003 -0.00031 -0.00034 1.89611 A2 1.91463 -0.00005 0.00002 -0.00037 -0.00036 1.91427 A3 1.96836 -0.00004 0.00007 -0.00011 -0.00004 1.96833 A4 1.88968 0.00004 -0.00001 0.00034 0.00033 1.89000 A5 1.89023 0.00004 -0.00003 0.00033 0.00030 1.89053 A6 1.90282 0.00004 -0.00002 0.00016 0.00014 1.90295 A7 1.92144 -0.00032 -0.00044 0.00114 0.00070 1.92214 A8 1.92821 0.00227 0.00074 0.00013 0.00087 1.92908 A9 1.91472 -0.00024 -0.00032 0.00162 0.00131 1.91602 A10 2.16990 0.00049 0.00005 0.00136 0.00137 2.17127 A11 2.00065 -0.00014 0.00007 -0.00097 -0.00093 1.99971 A12 2.11106 -0.00005 0.00010 -0.00034 -0.00027 2.11079 A13 1.89448 0.00007 -0.00000 0.00028 0.00028 1.89476 A14 1.97487 0.00001 -0.00001 0.00017 0.00016 1.97503 A15 1.91781 -0.00002 -0.00002 -0.00017 -0.00018 1.91762 A16 1.89026 -0.00004 0.00001 -0.00027 -0.00027 1.88999 A17 1.88525 -0.00002 0.00003 -0.00002 0.00001 1.88526 A18 1.89901 0.00001 -0.00001 -0.00000 -0.00001 1.89900 D1 -3.08555 0.00047 -0.00047 -0.00375 -0.00422 -3.08977 D2 1.08018 -0.00051 -0.00028 -0.00662 -0.00689 1.07329 D3 -1.02277 0.00047 -0.00049 -0.00374 -0.00423 -1.02700 D4 -3.14023 -0.00050 -0.00030 -0.00661 -0.00691 3.13605 D5 1.10176 0.00046 -0.00046 -0.00388 -0.00434 1.09742 D6 -1.01570 -0.00052 -0.00027 -0.00675 -0.00701 -1.02271 D7 1.78023 -0.00694 -0.00000 0.00000 -0.00000 1.78023 D8 -1.42143 -0.00111 0.00222 0.00095 0.00317 -1.41826 D9 -2.37746 -0.00447 0.00043 0.00196 0.00239 -2.37506 D10 0.70407 0.00136 0.00265 0.00291 0.00556 0.70963 D11 -1.06330 0.00047 0.00022 0.00575 0.00596 -1.05733 D12 1.03540 0.00047 0.00022 0.00571 0.00592 1.04133 D13 -3.12139 0.00047 0.00019 0.00570 0.00589 -3.11550 D14 3.09845 -0.00045 0.00049 0.00317 0.00366 3.10211 D15 -1.08603 -0.00045 0.00049 0.00313 0.00362 -1.08242 D16 1.04036 -0.00045 0.00046 0.00313 0.00358 1.04394 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.010558 0.001800 NO RMS Displacement 0.003778 0.001200 NO Predicted change in Energy=-1.973093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033550 0.013123 0.031400 2 7 0 0.064534 0.488457 1.421478 3 6 0 1.144270 -0.168173 2.091187 4 8 0 2.213763 0.327536 2.296816 5 1 0 -0.828045 0.566219 -0.470865 6 1 0 0.902914 0.209685 -0.490709 7 1 0 -0.263807 -1.061885 -0.036432 8 1 0 0.902145 -1.186917 2.472433 9 6 0 -1.190684 0.239490 2.140344 10 1 0 -1.992144 0.780913 1.637060 11 1 0 -1.464527 -0.827601 2.177840 12 1 0 -1.115554 0.619153 3.159868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472372 0.000000 3 C 2.379674 1.430211 0.000000 4 O 3.206459 2.326219 1.196589 0.000000 5 H 1.090599 2.093730 3.315640 4.119420 0.000000 6 H 1.090045 2.106432 2.620537 3.082614 1.767407 7 H 1.101482 2.153340 2.703362 3.675989 1.777025 8 H 2.876502 2.147784 1.114366 2.011156 3.837974 9 C 2.416163 1.467762 2.370784 3.409177 2.656439 10 H 2.646458 2.088524 3.308186 4.281411 2.417554 11 H 2.713249 2.154558 2.692244 3.857242 3.059981 12 H 3.365311 2.105157 2.620833 3.451702 3.642483 6 7 8 9 10 6 H 0.000000 7 H 1.784516 0.000000 8 H 3.275776 2.769384 0.000000 9 C 3.362511 2.700191 2.554379 0.000000 10 H 3.638003 3.030450 3.598210 1.090308 0.000000 11 H 3.715090 2.529747 2.411852 1.102307 1.777116 12 H 4.191490 3.710485 2.793844 1.090512 1.764517 11 12 11 H 0.000000 12 H 1.783047 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6041089 4.0430996 3.0309721 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4790893307 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.03D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000831 -0.000262 0.000717 Rot= 1.000000 -0.000102 0.000135 0.000297 Ang= -0.04 deg. 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) = -248.562016983 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002649445 0.003098168 -0.001267270 2 7 -0.002685550 -0.005198557 -0.000786167 3 6 -0.001982334 0.004232573 0.007235267 4 8 0.001978747 -0.002120399 -0.005221174 5 1 0.000009350 0.000000895 0.000016050 6 1 -0.000002559 -0.000006234 0.000009327 7 1 0.000007533 0.000003578 0.000013638 8 1 0.000002131 -0.000004051 0.000005943 9 6 0.000044262 -0.000007619 -0.000012195 10 1 -0.000006600 0.000003100 0.000006765 11 1 -0.000008139 -0.000001513 0.000000936 12 1 -0.000006287 0.000000062 -0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.007235267 RMS 0.002127519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006773920 RMS 0.001295155 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 18 out of 61 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 DE= -2.00D-06 DEPred=-1.97D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 9.5631D-01 5.9782D-02 Trust test= 1.02D+00 RLast= 1.99D-02 DXMaxT set to 5.69D-01 ITU= 1 1 0 Eigenvalues --- 0.00283 0.00343 0.02146 0.03692 0.06620 Eigenvalues --- 0.07194 0.07511 0.07879 0.12268 0.13128 Eigenvalues --- 0.14739 0.15061 0.15896 0.16202 0.16948 Eigenvalues --- 0.18650 0.19181 0.25204 0.30582 0.32031 Eigenvalues --- 0.32470 0.33877 0.34423 0.34579 0.34942 Eigenvalues --- 0.35214 0.35695 0.42034 0.872941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.10860928D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94368 0.05632 Iteration 1 RMS(Cart)= 0.00027066 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78238 -0.00002 -0.00001 -0.00001 -0.00003 2.78235 R2 2.06093 -0.00001 0.00000 -0.00004 -0.00004 2.06090 R3 2.05989 -0.00001 -0.00000 -0.00002 -0.00002 2.05987 R4 2.08150 -0.00001 0.00001 -0.00003 -0.00002 2.08148 R5 2.70271 -0.00002 0.00000 -0.00005 -0.00005 2.70266 R6 2.77367 -0.00002 0.00002 -0.00007 -0.00005 2.77361 R7 2.26123 -0.00001 -0.00002 0.00001 -0.00001 2.26122 R8 2.10585 0.00001 0.00001 0.00002 0.00002 2.10587 R9 2.06038 0.00000 -0.00000 0.00002 0.00001 2.06040 R10 2.08306 0.00000 0.00000 0.00000 0.00001 2.08306 R11 2.06077 -0.00000 -0.00001 0.00000 -0.00000 2.06077 A1 1.89611 -0.00001 0.00002 -0.00006 -0.00004 1.89606 A2 1.91427 -0.00000 0.00002 -0.00004 -0.00002 1.91426 A3 1.96833 -0.00002 0.00000 -0.00012 -0.00012 1.96821 A4 1.89000 0.00001 -0.00002 0.00010 0.00008 1.89008 A5 1.89053 0.00002 -0.00002 0.00012 0.00010 1.89063 A6 1.90295 0.00000 -0.00001 0.00001 0.00000 1.90296 A7 1.92214 -0.00035 -0.00004 -0.00004 -0.00007 1.92207 A8 1.92908 0.00230 -0.00005 0.00003 -0.00002 1.92906 A9 1.91602 -0.00036 -0.00007 0.00000 -0.00007 1.91595 A10 2.17127 0.00014 -0.00008 0.00025 0.00017 2.17144 A11 1.99971 0.00007 0.00005 -0.00010 -0.00005 1.99966 A12 2.11079 0.00007 0.00002 -0.00014 -0.00012 2.11067 A13 1.89476 0.00001 -0.00002 0.00007 0.00005 1.89481 A14 1.97503 0.00001 -0.00001 0.00005 0.00004 1.97508 A15 1.91762 0.00001 0.00001 0.00003 0.00004 1.91766 A16 1.88999 -0.00001 0.00002 -0.00005 -0.00003 1.88996 A17 1.88526 -0.00001 -0.00000 -0.00008 -0.00009 1.88518 A18 1.89900 -0.00000 0.00000 -0.00002 -0.00002 1.89898 D1 -3.08977 0.00042 0.00024 -0.00020 0.00004 -3.08973 D2 1.07329 -0.00042 0.00039 -0.00020 0.00019 1.07348 D3 -1.02700 0.00042 0.00024 -0.00013 0.00010 -1.02690 D4 3.13605 -0.00041 0.00039 -0.00013 0.00026 3.13631 D5 1.09742 0.00042 0.00024 -0.00023 0.00002 1.09744 D6 -1.02271 -0.00042 0.00039 -0.00023 0.00017 -1.02254 D7 1.78023 -0.00677 0.00000 0.00000 0.00000 1.78023 D8 -1.41826 -0.00121 -0.00018 0.00013 -0.00004 -1.41830 D9 -2.37506 -0.00436 -0.00013 0.00001 -0.00012 -2.37518 D10 0.70963 0.00120 -0.00031 0.00015 -0.00016 0.70947 D11 -1.05733 0.00041 -0.00034 -0.00032 -0.00065 -1.05798 D12 1.04133 0.00041 -0.00033 -0.00030 -0.00063 1.04069 D13 -3.11550 0.00041 -0.00033 -0.00027 -0.00060 -3.11610 D14 3.10211 -0.00042 -0.00021 -0.00030 -0.00050 3.10161 D15 -1.08242 -0.00042 -0.00020 -0.00028 -0.00048 -1.08290 D16 1.04394 -0.00041 -0.00020 -0.00025 -0.00045 1.04349 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.535986D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4724 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,6) 1.09 -DE/DX = 0.0 ! ! R4 R(1,7) 1.1015 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4302 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4678 -DE/DX = 0.0 ! ! R7 R(3,4) 1.1966 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1144 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1023 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.6389 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6797 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.7768 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.2891 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.3192 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.0313 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1305 -DE/DX = -0.0004 ! ! A8 A(1,2,9) 110.528 -DE/DX = 0.0023 ! ! A9 A(3,2,9) 109.7801 -DE/DX = -0.0004 ! ! A10 A(2,3,4) 124.4046 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 114.5751 -DE/DX = 0.0001 ! ! A12 A(4,3,8) 120.9391 -DE/DX = 0.0001 ! ! A13 A(2,9,10) 108.5616 -DE/DX = 0.0 ! ! A14 A(2,9,11) 113.1611 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.8717 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2885 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.0175 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8046 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.0306 -DE/DX = 0.0004 ! ! D2 D(5,1,2,9) 61.4948 -DE/DX = -0.0004 ! ! D3 D(6,1,2,3) -58.8429 -DE/DX = 0.0004 ! ! D4 D(6,1,2,9) 179.6825 -DE/DX = -0.0004 ! ! D5 D(7,1,2,3) 62.8775 -DE/DX = 0.0004 ! ! D6 D(7,1,2,9) -58.5971 -DE/DX = -0.0004 ! ! D7 D(1,2,3,4) 101.9999 -DE/DX = -0.0068 ! ! D8 D(1,2,3,8) -81.2603 -DE/DX = -0.0012 ! ! D9 D(9,2,3,4) -136.081 -DE/DX = -0.0044 ! ! D10 D(9,2,3,8) 40.6589 -DE/DX = 0.0012 ! ! D11 D(1,2,9,10) -60.5806 -DE/DX = 0.0004 ! ! D12 D(1,2,9,11) 59.6637 -DE/DX = 0.0004 ! ! D13 D(1,2,9,12) -178.505 -DE/DX = 0.0004 ! ! D14 D(3,2,9,10) 177.7377 -DE/DX = -0.0004 ! ! D15 D(3,2,9,11) -62.0179 -DE/DX = -0.0004 ! ! D16 D(3,2,9,12) 59.8134 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01733250 RMS(Int)= 0.00977686 Iteration 2 RMS(Cart)= 0.00028855 RMS(Int)= 0.00977307 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00977307 Iteration 1 RMS(Cart)= 0.00679155 RMS(Int)= 0.00382994 Iteration 2 RMS(Cart)= 0.00266280 RMS(Int)= 0.00426172 Iteration 3 RMS(Cart)= 0.00104380 RMS(Int)= 0.00463031 Iteration 4 RMS(Cart)= 0.00040914 RMS(Int)= 0.00479767 Iteration 5 RMS(Cart)= 0.00016037 RMS(Int)= 0.00486633 Iteration 6 RMS(Cart)= 0.00006286 RMS(Int)= 0.00489369 Iteration 7 RMS(Cart)= 0.00002464 RMS(Int)= 0.00490448 Iteration 8 RMS(Cart)= 0.00000966 RMS(Int)= 0.00490872 Iteration 9 RMS(Cart)= 0.00000379 RMS(Int)= 0.00491038 Iteration 10 RMS(Cart)= 0.00000148 RMS(Int)= 0.00491103 Iteration 11 RMS(Cart)= 0.00000058 RMS(Int)= 0.00491129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048123 0.011331 0.036675 2 7 0 0.083595 0.496449 1.420594 3 6 0 1.161379 -0.170750 2.082912 4 8 0 2.205848 0.344799 2.357690 5 1 0 -0.845556 0.570381 -0.454182 6 1 0 0.880140 0.191875 -0.505502 7 1 0 -0.293014 -1.061211 -0.017627 8 1 0 0.910236 -1.188101 2.462078 9 6 0 -1.177568 0.239370 2.126029 10 1 0 -1.975007 0.785792 1.621743 11 1 0 -1.451248 -0.828165 2.149879 12 1 0 -1.111368 0.608231 3.150131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472386 0.000000 3 C 2.383933 1.430189 0.000000 4 O 3.252491 2.324888 1.196749 0.000000 5 H 1.090586 2.093698 3.318721 4.155548 0.000000 6 H 1.090057 2.106441 2.628779 3.158917 1.767463 7 H 1.101484 2.153281 2.705632 3.723346 1.777069 8 H 2.870482 2.146098 1.114380 2.009798 3.831402 9 C 2.386011 1.467740 2.375022 3.392976 2.622459 10 H 2.612492 2.088546 3.311279 4.267979 2.373084 11 H 2.671917 2.154577 2.694903 3.846217 3.017271 12 H 3.343709 2.105168 2.628906 3.420713 3.614300 6 7 8 9 10 6 H 0.000000 7 H 1.784528 0.000000 8 H 3.272884 2.759139 0.000000 9 C 3.340864 2.658798 2.551378 0.000000 10 H 3.609678 2.987985 3.595420 1.090317 0.000000 11 H 3.677893 2.468582 2.409073 1.102316 1.777107 12 H 4.183672 3.673068 2.790539 1.090517 1.764475 11 12 11 H 0.000000 12 H 1.783047 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7499783 3.9993151 3.0297780 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5349527609 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 2.97D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.029101 0.007087 0.010852 Rot= 0.999992 -0.000330 0.003711 -0.001379 Ang= -0.46 deg. 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) = -248.560439707 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005611637 0.003247778 -0.002934300 2 7 -0.005833857 -0.005698485 -0.006535769 3 6 -0.005351790 0.006667878 0.016598150 4 8 0.002883776 -0.003113734 -0.007964347 5 1 0.000173978 -0.000029766 0.000043884 6 1 0.000025129 -0.000136975 -0.000566376 7 1 0.000070478 -0.000019153 0.000012797 8 1 0.001486627 -0.001800065 -0.003200629 9 6 0.000809838 0.000928485 0.004394493 10 1 0.000318390 0.000037102 -0.000111555 11 1 0.000150894 -0.000001640 -0.000014180 12 1 -0.000345101 -0.000081425 0.000277833 ------------------------------------------------------------------- Cartesian Forces: Max 0.016598150 RMS 0.004173855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011572684 RMS 0.002560091 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00284 0.00344 0.02156 0.03714 0.06619 Eigenvalues --- 0.07196 0.07511 0.07879 0.12234 0.13127 Eigenvalues --- 0.14704 0.14982 0.15896 0.16201 0.16907 Eigenvalues --- 0.18648 0.19141 0.25211 0.30561 0.32028 Eigenvalues --- 0.32448 0.33877 0.34420 0.34579 0.34940 Eigenvalues --- 0.35213 0.35693 0.42032 0.872941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21936507D-03 EMin= 2.83717982D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04210643 RMS(Int)= 0.00177504 Iteration 2 RMS(Cart)= 0.00146750 RMS(Int)= 0.00042682 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00042682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042682 Iteration 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000898 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000999 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00001085 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78241 0.00170 0.00000 -0.00129 -0.00129 2.78112 R2 2.06091 -0.00016 0.00000 -0.00027 -0.00027 2.06064 R3 2.05991 0.00028 0.00000 0.00014 0.00014 2.06005 R4 2.08150 0.00000 0.00000 0.00113 0.00113 2.08263 R5 2.70267 0.00096 0.00000 0.00629 0.00629 2.70895 R6 2.77363 0.00123 0.00000 -0.00009 -0.00009 2.77353 R7 2.26153 -0.00065 0.00000 -0.00274 -0.00274 2.25879 R8 2.10587 0.00022 0.00000 0.00161 0.00161 2.10748 R9 2.06040 -0.00016 0.00000 0.00010 0.00010 2.06050 R10 2.08307 -0.00004 0.00000 0.00093 0.00093 2.08401 R11 2.06078 0.00021 0.00000 0.00009 0.00009 2.06086 A1 1.89606 -0.00010 0.00000 -0.00126 -0.00126 1.89480 A2 1.91426 0.00076 0.00000 0.00028 0.00028 1.91454 A3 1.96822 -0.00016 0.00000 0.00159 0.00159 1.96981 A4 1.89009 -0.00028 0.00000 0.00045 0.00045 1.89055 A5 1.89061 0.00004 0.00000 -0.00025 -0.00025 1.89036 A6 1.90296 -0.00028 0.00000 -0.00084 -0.00084 1.90211 A7 1.92728 -0.00198 0.00000 -0.01811 -0.01800 1.90929 A8 1.89354 0.00780 0.00000 0.03701 0.03696 1.93050 A9 1.92116 -0.00328 0.00000 -0.01293 -0.01274 1.90842 A10 2.16889 0.00077 0.00000 0.00537 0.00373 2.17262 A11 1.99723 0.00083 0.00000 0.00246 0.00082 1.99805 A12 2.10813 -0.00007 0.00000 0.00544 0.00379 2.11192 A13 1.89480 -0.00049 0.00000 0.00042 0.00042 1.89522 A14 1.97508 -0.00025 0.00000 -0.00023 -0.00023 1.97485 A15 1.91766 0.00070 0.00000 -0.00045 -0.00045 1.91721 A16 1.88995 0.00024 0.00000 -0.00032 -0.00032 1.88963 A17 1.88518 -0.00003 0.00000 0.00102 0.00102 1.88620 A18 1.89898 -0.00017 0.00000 -0.00036 -0.00036 1.89862 D1 -3.09629 -0.00021 0.00000 -0.01735 -0.01742 -3.11371 D2 1.08003 0.00010 0.00000 -0.01379 -0.01372 1.06631 D3 -1.03346 -0.00018 0.00000 -0.01738 -0.01745 -1.05090 D4 -3.14032 0.00014 0.00000 -0.01381 -0.01375 3.12912 D5 1.09088 -0.00010 0.00000 -0.01718 -0.01725 1.07364 D6 -1.01597 0.00022 0.00000 -0.01361 -0.01355 -1.02952 D7 1.88495 -0.01157 0.00000 0.00000 -0.00000 1.88495 D8 -1.39943 0.00061 0.00000 0.10581 0.10578 -1.29365 D9 -2.30795 -0.00524 0.00000 0.02620 0.02630 -2.28165 D10 0.69085 0.00694 0.00000 0.13201 0.13208 0.82293 D11 -1.06446 0.00032 0.00000 0.00868 0.00865 -1.05580 D12 1.03422 0.00013 0.00000 0.00841 0.00839 1.04261 D13 -3.12257 0.00025 0.00000 0.00746 0.00744 -3.11514 D14 3.10809 -0.00014 0.00000 0.01559 0.01562 3.12370 D15 -1.07642 -0.00033 0.00000 0.01532 0.01535 -1.06107 D16 1.04997 -0.00021 0.00000 0.01437 0.01440 1.06437 Item Value Threshold Converged? Maximum Force 0.004883 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.184352 0.001800 NO RMS Displacement 0.041970 0.001200 NO Predicted change in Energy=-6.301432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034494 0.005661 0.034768 2 7 0 0.064260 0.499702 1.417548 3 6 0 1.140919 -0.169834 2.086500 4 8 0 2.181911 0.342467 2.373945 5 1 0 -0.837947 0.543481 -0.469493 6 1 0 0.897138 0.206433 -0.494509 7 1 0 -0.252517 -1.073256 -0.019889 8 1 0 0.925354 -1.228123 2.364524 9 6 0 -1.187057 0.254568 2.144344 10 1 0 -1.993626 0.783688 1.636028 11 1 0 -1.454805 -0.813870 2.198544 12 1 0 -1.109820 0.649082 3.158110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471703 0.000000 3 C 2.371076 1.433517 0.000000 4 O 3.240006 2.328919 1.195300 0.000000 5 H 1.090443 2.092085 3.310262 4.152721 0.000000 6 H 1.090129 2.106100 2.619659 3.145977 1.767696 7 H 1.102081 2.154244 2.682295 3.696099 1.777277 8 H 2.805582 2.150261 1.115231 2.011412 3.778817 9 C 2.416748 1.467691 2.367052 3.377927 2.652828 10 H 2.647179 2.088845 3.307189 4.263133 2.413817 11 H 2.714930 2.154759 2.676775 3.820155 3.056360 12 H 3.365350 2.104835 2.623890 3.397708 3.639308 6 7 8 9 10 6 H 0.000000 7 H 1.784538 0.000000 8 H 3.198877 2.663979 0.000000 9 C 3.362995 2.705622 2.590199 0.000000 10 H 3.637159 3.036735 3.619189 1.090370 0.000000 11 H 3.718224 2.536577 2.421634 1.102809 1.777342 12 H 4.191115 3.714982 2.880210 1.090563 1.765209 11 12 11 H 0.000000 12 H 1.783258 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5785008 4.0442818 3.0381567 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5022707930 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 2.94D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.005660 -0.000896 0.007004 Rot= 0.999997 0.000768 0.002030 0.000794 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.561052829 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001703312 0.002085673 -0.000759300 2 7 -0.001412763 -0.003640250 -0.000574980 3 6 -0.001873630 0.002270591 0.004965569 4 8 0.001778574 -0.000951616 -0.003421836 5 1 -0.000032597 -0.000007067 -0.000087722 6 1 0.000006470 0.000039882 -0.000051857 7 1 -0.000009605 0.000004676 -0.000065706 8 1 0.000040281 0.000040913 -0.000081342 9 6 -0.000264050 0.000089478 0.000134322 10 1 -0.000003863 -0.000012176 -0.000022927 11 1 0.000033232 0.000053838 -0.000028248 12 1 0.000034638 0.000026059 -0.000005973 ------------------------------------------------------------------- Cartesian Forces: Max 0.004965569 RMS 0.001420458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004528150 RMS 0.000868630 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.13D-04 DEPred=-6.30D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 9.5631D-01 5.5010D-01 Trust test= 9.73D-01 RLast= 1.83D-01 DXMaxT set to 5.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00344 0.02116 0.03851 0.06616 Eigenvalues --- 0.07193 0.07513 0.07879 0.12250 0.13122 Eigenvalues --- 0.14712 0.15046 0.15899 0.16199 0.16915 Eigenvalues --- 0.18658 0.19168 0.25196 0.30575 0.31981 Eigenvalues --- 0.32475 0.33880 0.34422 0.34579 0.34939 Eigenvalues --- 0.35212 0.35648 0.42020 0.873321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.84467803D-06 EMin= 2.83517612D-03 Quartic linear search produced a step of 0.01211. Iteration 1 RMS(Cart)= 0.00230023 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78112 0.00008 -0.00002 -0.00051 -0.00053 2.78059 R2 2.06064 0.00006 -0.00000 0.00018 0.00018 2.06082 R3 2.06005 0.00004 0.00000 0.00014 0.00014 2.06019 R4 2.08263 0.00000 0.00001 0.00006 0.00008 2.08271 R5 2.70895 0.00001 0.00008 -0.00073 -0.00066 2.70830 R6 2.77353 0.00018 -0.00000 0.00032 0.00032 2.77385 R7 2.25879 0.00032 -0.00003 0.00044 0.00040 2.25919 R8 2.10748 -0.00007 0.00002 -0.00021 -0.00019 2.10729 R9 2.06050 0.00001 0.00000 -0.00000 -0.00000 2.06050 R10 2.08401 -0.00006 0.00001 -0.00015 -0.00014 2.08387 R11 2.06086 0.00001 0.00000 -0.00004 -0.00004 2.06082 A1 1.89480 0.00007 -0.00002 0.00047 0.00045 1.89526 A2 1.91454 0.00000 0.00000 0.00012 0.00013 1.91466 A3 1.96981 0.00008 0.00002 0.00063 0.00065 1.97046 A4 1.89055 -0.00006 0.00001 -0.00064 -0.00064 1.88991 A5 1.89036 -0.00007 -0.00000 -0.00049 -0.00049 1.88987 A6 1.90211 -0.00003 -0.00001 -0.00016 -0.00017 1.90195 A7 1.90929 -0.00010 -0.00022 0.00310 0.00288 1.91217 A8 1.93050 0.00152 0.00045 0.00108 0.00152 1.93203 A9 1.90842 -0.00019 -0.00015 0.00163 0.00147 1.90989 A10 2.17262 0.00005 0.00005 0.00007 0.00010 2.17271 A11 1.99805 0.00004 0.00001 0.00008 0.00007 1.99812 A12 2.11192 0.00004 0.00005 -0.00015 -0.00013 2.11180 A13 1.89522 0.00000 0.00001 -0.00029 -0.00029 1.89493 A14 1.97485 -0.00003 -0.00000 -0.00009 -0.00010 1.97475 A15 1.91721 -0.00005 -0.00001 -0.00028 -0.00028 1.91692 A16 1.88963 0.00001 -0.00000 -0.00003 -0.00004 1.88959 A17 1.88620 0.00003 0.00001 0.00031 0.00033 1.88653 A18 1.89862 0.00005 -0.00000 0.00040 0.00040 1.89902 D1 -3.11371 0.00033 -0.00021 0.00130 0.00109 -3.11262 D2 1.06631 -0.00033 -0.00017 -0.00340 -0.00357 1.06274 D3 -1.05090 0.00030 -0.00021 0.00087 0.00066 -1.05025 D4 3.12912 -0.00036 -0.00017 -0.00383 -0.00400 3.12512 D5 1.07364 0.00032 -0.00021 0.00119 0.00098 1.07462 D6 -1.02952 -0.00034 -0.00016 -0.00351 -0.00368 -1.03320 D7 1.88495 -0.00453 -0.00000 0.00000 0.00000 1.88495 D8 -1.29365 -0.00077 0.00128 -0.00010 0.00118 -1.29247 D9 -2.28165 -0.00284 0.00032 0.00429 0.00461 -2.27704 D10 0.82293 0.00091 0.00160 0.00419 0.00579 0.82872 D11 -1.05580 0.00037 0.00010 0.00344 0.00355 -1.05226 D12 1.04261 0.00036 0.00010 0.00314 0.00324 1.04585 D13 -3.11514 0.00036 0.00009 0.00339 0.00348 -3.11166 D14 3.12370 -0.00034 0.00019 -0.00214 -0.00195 3.12176 D15 -1.06107 -0.00035 0.00019 -0.00244 -0.00225 -1.06333 D16 1.06437 -0.00035 0.00017 -0.00219 -0.00201 1.06236 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.006453 0.001800 NO RMS Displacement 0.002299 0.001200 NO Predicted change in Energy=-1.970839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034757 0.005207 0.034088 2 7 0 0.064364 0.496494 1.417525 3 6 0 1.141438 -0.170552 2.087549 4 8 0 2.181109 0.344064 2.376526 5 1 0 -0.838623 0.543478 -0.469238 6 1 0 0.896422 0.207737 -0.495469 7 1 0 -0.252261 -1.073715 -0.023303 8 1 0 0.928462 -1.229661 2.364029 9 6 0 -1.187496 0.254721 2.144850 10 1 0 -1.992990 0.784334 1.635348 11 1 0 -1.457050 -0.813103 2.200686 12 1 0 -1.109303 0.650996 3.157829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471423 0.000000 3 C 2.372979 1.433169 0.000000 4 O 3.242206 2.328847 1.195514 0.000000 5 H 1.090538 2.092240 3.311743 4.154145 0.000000 6 H 1.090204 2.106003 2.622045 3.149184 1.767426 7 H 1.102122 2.154482 2.685852 3.700077 1.777073 8 H 2.807368 2.149918 1.115128 2.011440 3.780742 9 C 2.417928 1.467858 2.368137 3.377744 2.653026 10 H 2.646837 2.088780 3.307708 4.262192 2.412438 11 H 2.717847 2.154782 2.679144 3.821800 3.057982 12 H 3.365925 2.104762 2.624171 3.395799 3.638742 6 7 8 9 10 6 H 0.000000 7 H 1.784526 0.000000 8 H 3.200604 2.667917 0.000000 9 C 3.363957 2.709297 2.593975 0.000000 10 H 3.636145 3.038685 3.622434 1.090368 0.000000 11 H 3.721585 2.542747 2.427111 1.102735 1.777257 12 H 4.191181 3.718703 2.884350 1.090540 1.765398 11 12 11 H 0.000000 12 H 1.783435 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5726449 4.0424031 3.0360341 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4701960186 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 2.96D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000935 -0.001307 0.000855 Rot= 1.000000 0.000080 0.000189 -0.000164 Ang= 0.03 deg. 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) = -248.561054763 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001747621 0.001956644 -0.000760842 2 7 -0.001606299 -0.003094114 -0.000551918 3 6 -0.001652271 0.002170216 0.004777860 4 8 0.001478776 -0.001045343 -0.003450555 5 1 -0.000005314 0.000005266 0.000004221 6 1 0.000000900 0.000008684 0.000001800 7 1 0.000003470 0.000000627 -0.000019292 8 1 0.000035543 0.000003610 0.000011004 9 6 -0.000017367 -0.000019129 -0.000023264 10 1 -0.000001959 -0.000001015 0.000002454 11 1 0.000008821 0.000007337 0.000006015 12 1 0.000008078 0.000007217 0.000002518 ------------------------------------------------------------------- Cartesian Forces: Max 0.004777860 RMS 0.001347600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004414304 RMS 0.000843630 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 19 out of 61 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 DE= -1.93D-06 DEPred=-1.97D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 9.5631D-01 3.8511D-02 Trust test= 9.81D-01 RLast= 1.28D-02 DXMaxT set to 5.69D-01 ITU= 1 1 0 Eigenvalues --- 0.00281 0.00338 0.02173 0.03900 0.06598 Eigenvalues --- 0.07197 0.07502 0.07875 0.12059 0.13118 Eigenvalues --- 0.14697 0.15045 0.15950 0.16239 0.16894 Eigenvalues --- 0.18670 0.19158 0.25244 0.30665 0.32109 Eigenvalues --- 0.32483 0.33867 0.34422 0.34577 0.34976 Eigenvalues --- 0.35230 0.35827 0.42025 0.873561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.71500973D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06034 -0.06034 Iteration 1 RMS(Cart)= 0.00086772 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78059 -0.00005 -0.00003 -0.00009 -0.00012 2.78046 R2 2.06082 0.00000 0.00001 -0.00000 0.00001 2.06083 R3 2.06019 0.00000 0.00001 0.00000 0.00001 2.06020 R4 2.08271 -0.00000 0.00000 0.00000 0.00001 2.08272 R5 2.70830 -0.00000 -0.00004 0.00004 0.00000 2.70830 R6 2.77385 -0.00000 0.00002 0.00004 0.00006 2.77391 R7 2.25919 0.00000 0.00002 0.00001 0.00003 2.25923 R8 2.10729 -0.00001 -0.00001 -0.00003 -0.00004 2.10725 R9 2.06050 -0.00000 -0.00000 -0.00001 -0.00001 2.06049 R10 2.08387 -0.00001 -0.00001 -0.00003 -0.00003 2.08383 R11 2.06082 0.00001 -0.00000 0.00002 0.00002 2.06084 A1 1.89526 -0.00002 0.00003 -0.00018 -0.00016 1.89510 A2 1.91466 -0.00001 0.00001 -0.00008 -0.00007 1.91459 A3 1.97046 0.00004 0.00004 0.00028 0.00032 1.97079 A4 1.88991 0.00000 -0.00004 -0.00001 -0.00005 1.88986 A5 1.88987 -0.00000 -0.00003 -0.00000 -0.00003 1.88984 A6 1.90195 -0.00001 -0.00001 -0.00002 -0.00003 1.90192 A7 1.91217 -0.00023 0.00017 -0.00038 -0.00021 1.91196 A8 1.93203 0.00151 0.00009 -0.00013 -0.00004 1.93198 A9 1.90989 -0.00023 0.00009 -0.00023 -0.00014 1.90974 A10 2.17271 -0.00002 0.00001 -0.00019 -0.00019 2.17253 A11 1.99812 0.00010 0.00000 0.00034 0.00034 1.99846 A12 2.11180 0.00003 -0.00001 -0.00014 -0.00015 2.11165 A13 1.89493 0.00001 -0.00002 0.00011 0.00009 1.89503 A14 1.97475 -0.00000 -0.00001 -0.00002 -0.00003 1.97472 A15 1.91692 -0.00002 -0.00002 -0.00013 -0.00015 1.91678 A16 1.88959 0.00000 -0.00000 0.00006 0.00006 1.88965 A17 1.88653 0.00000 0.00002 0.00001 0.00003 1.88656 A18 1.89902 0.00000 0.00002 -0.00003 -0.00000 1.89902 D1 -3.11262 0.00027 0.00007 -0.00149 -0.00142 -3.11405 D2 1.06274 -0.00026 -0.00022 -0.00087 -0.00108 1.06166 D3 -1.05025 0.00025 0.00004 -0.00166 -0.00162 -1.05187 D4 3.12512 -0.00027 -0.00024 -0.00103 -0.00128 3.12384 D5 1.07462 0.00026 0.00006 -0.00154 -0.00148 1.07314 D6 -1.03320 -0.00027 -0.00022 -0.00092 -0.00114 -1.03434 D7 1.88495 -0.00441 0.00000 0.00000 0.00000 1.88495 D8 -1.29247 -0.00078 0.00007 0.00021 0.00028 -1.29219 D9 -2.27704 -0.00284 0.00028 -0.00056 -0.00028 -2.27731 D10 0.82872 0.00079 0.00035 -0.00034 0.00001 0.82873 D11 -1.05226 0.00026 0.00021 0.00092 0.00113 -1.05112 D12 1.04585 0.00027 0.00020 0.00106 0.00125 1.04710 D13 -3.11166 0.00026 0.00021 0.00091 0.00112 -3.11053 D14 3.12176 -0.00026 -0.00012 0.00163 0.00151 3.12327 D15 -1.06333 -0.00025 -0.00014 0.00177 0.00163 -1.06170 D16 1.06236 -0.00026 -0.00012 0.00162 0.00150 1.06386 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002399 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-6.623389D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034660 0.005334 0.034208 2 7 0 0.064468 0.496599 1.417583 3 6 0 1.141214 -0.171051 2.087538 4 8 0 2.181086 0.343218 2.376478 5 1 0 -0.839211 0.543000 -0.468679 6 1 0 0.896124 0.208950 -0.495639 7 1 0 -0.251146 -1.073777 -0.023538 8 1 0 0.928170 -1.230181 2.363806 9 6 0 -1.187495 0.254941 2.144832 10 1 0 -1.993165 0.783655 1.634688 11 1 0 -1.456479 -0.812953 2.201709 12 1 0 -1.109592 0.652266 3.157435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471358 0.000000 3 C 2.372752 1.433171 0.000000 4 O 3.241902 2.328751 1.195531 0.000000 5 H 1.090543 2.092074 3.311525 4.154159 0.000000 6 H 1.090209 2.105899 2.622455 3.149320 1.767401 7 H 1.102126 2.154651 2.685185 3.699149 1.777060 8 H 2.807234 2.150136 1.115108 2.011354 3.780314 9 C 2.417865 1.467890 2.368045 3.377691 2.652305 10 H 2.646330 2.088872 3.307698 4.262465 2.411157 11 H 2.718313 2.154776 2.678261 3.820885 3.057875 12 H 3.365791 2.104693 2.624626 3.396170 3.637822 6 7 8 9 10 6 H 0.000000 7 H 1.784516 0.000000 8 H 3.201335 2.667331 0.000000 9 C 3.363878 2.709994 2.594142 0.000000 10 H 3.635460 3.038815 3.622339 1.090362 0.000000 11 H 3.722192 2.544126 2.426295 1.102717 1.777273 12 H 4.190987 3.719508 2.885468 1.090550 1.765424 11 12 11 H 0.000000 12 H 1.783426 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5727749 4.0427656 3.0363273 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4736900121 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 2.95D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000032 0.000112 -0.000010 Rot= 1.000000 -0.000044 0.000006 0.000108 Ang= -0.01 deg. 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) = -248.561054813 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001744121 0.001983233 -0.000832093 2 7 -0.001648295 -0.003161893 -0.000506871 3 6 -0.001560718 0.002233710 0.004768832 4 8 0.001470133 -0.001059124 -0.003434155 5 1 -0.000000625 -0.000001565 -0.000005691 6 1 0.000002711 -0.000002168 0.000000147 7 1 -0.000001678 0.000002321 0.000003953 8 1 -0.000002665 0.000005424 0.000001293 9 6 -0.000002531 -0.000001528 0.000002105 10 1 0.000002560 0.000001495 0.000000424 11 1 -0.000002140 0.000001374 0.000000493 12 1 -0.000000872 -0.000001280 0.000001563 ------------------------------------------------------------------- Cartesian Forces: Max 0.004768832 RMS 0.001352801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004404665 RMS 0.000841608 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 19 out of 61 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= -4.99D-08 DEPred=-6.62D-08 R= 7.53D-01 Trust test= 7.53D-01 RLast= 4.78D-03 DXMaxT set to 5.69D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00300 0.00400 0.02160 0.03927 0.06622 Eigenvalues --- 0.07192 0.07488 0.07893 0.12209 0.13148 Eigenvalues --- 0.14724 0.14782 0.16053 0.16326 0.16805 Eigenvalues --- 0.18692 0.19201 0.24107 0.30536 0.32149 Eigenvalues --- 0.32521 0.33841 0.34425 0.34576 0.34948 Eigenvalues --- 0.35221 0.35930 0.42075 0.874341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.45646095D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71832 0.27704 0.00464 Iteration 1 RMS(Cart)= 0.00025683 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78046 0.00000 0.00004 -0.00004 0.00000 2.78047 R2 2.06083 0.00000 -0.00000 0.00001 0.00001 2.06084 R3 2.06020 0.00000 -0.00000 0.00001 0.00000 2.06020 R4 2.08272 -0.00000 -0.00000 -0.00000 -0.00001 2.08271 R5 2.70830 0.00000 0.00000 0.00001 0.00001 2.70831 R6 2.77391 0.00000 -0.00002 0.00002 -0.00000 2.77391 R7 2.25923 -0.00001 -0.00001 0.00000 -0.00001 2.25922 R8 2.10725 -0.00000 0.00001 -0.00002 -0.00001 2.10724 R9 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R10 2.08383 -0.00000 0.00001 -0.00001 -0.00000 2.08383 R11 2.06084 0.00000 -0.00001 0.00001 0.00000 2.06084 A1 1.89510 0.00001 0.00004 0.00002 0.00006 1.89516 A2 1.91459 0.00000 0.00002 -0.00002 -0.00000 1.91459 A3 1.97079 -0.00001 -0.00009 0.00004 -0.00006 1.97073 A4 1.88986 -0.00000 0.00002 -0.00002 -0.00000 1.88986 A5 1.88984 -0.00000 0.00001 -0.00002 -0.00001 1.88983 A6 1.90192 0.00000 0.00001 -0.00000 0.00001 1.90193 A7 1.91196 -0.00023 0.00005 -0.00002 0.00002 1.91199 A8 1.93198 0.00151 0.00001 0.00002 0.00003 1.93201 A9 1.90974 -0.00022 0.00003 0.00000 0.00004 1.90978 A10 2.17253 0.00003 0.00005 -0.00008 -0.00003 2.17250 A11 1.99846 0.00004 -0.00010 0.00010 0.00001 1.99846 A12 2.11165 0.00004 0.00004 -0.00002 0.00002 2.11167 A13 1.89503 -0.00000 -0.00003 0.00001 -0.00002 1.89501 A14 1.97472 0.00000 0.00001 0.00001 0.00002 1.97475 A15 1.91678 0.00000 0.00004 -0.00003 0.00001 1.91679 A16 1.88965 0.00000 -0.00002 0.00002 0.00000 1.88965 A17 1.88656 -0.00000 -0.00001 -0.00000 -0.00001 1.88655 A18 1.89902 -0.00000 -0.00000 -0.00001 -0.00001 1.89901 D1 -3.11405 0.00027 0.00040 0.00002 0.00042 -3.11363 D2 1.06166 -0.00027 0.00032 0.00002 0.00034 1.06200 D3 -1.05187 0.00027 0.00045 0.00000 0.00045 -1.05141 D4 3.12384 -0.00027 0.00038 -0.00001 0.00037 3.12422 D5 1.07314 0.00027 0.00041 0.00001 0.00042 1.07356 D6 -1.03434 -0.00027 0.00034 0.00000 0.00034 -1.03400 D7 1.88495 -0.00440 -0.00000 0.00000 0.00000 1.88495 D8 -1.29219 -0.00079 -0.00009 -0.00002 -0.00010 -1.29229 D9 -2.27731 -0.00283 0.00006 0.00001 0.00007 -2.27724 D10 0.82873 0.00079 -0.00003 -0.00000 -0.00003 0.82870 D11 -1.05112 0.00026 -0.00034 -0.00002 -0.00036 -1.05148 D12 1.04710 0.00026 -0.00037 0.00001 -0.00036 1.04674 D13 -3.11053 0.00027 -0.00033 -0.00001 -0.00034 -3.11088 D14 3.12327 -0.00027 -0.00042 -0.00002 -0.00043 3.12284 D15 -1.06170 -0.00027 -0.00045 0.00002 -0.00043 -1.06212 D16 1.06386 -0.00027 -0.00041 -0.00000 -0.00041 1.06344 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-3.814378D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4714 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,7) 1.1021 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4332 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4679 -DE/DX = 0.0 ! ! R7 R(3,4) 1.1955 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1151 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1027 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0906 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.5813 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6982 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.9177 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.2808 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.2797 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.972 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.5473 -DE/DX = -0.0002 ! ! A8 A(1,2,9) 110.6945 -DE/DX = 0.0015 ! ! A9 A(3,2,9) 109.4202 -DE/DX = -0.0002 ! ! A10 A(2,3,4) 124.4766 -DE/DX = 0.0 ! ! A11 A(2,3,8) 114.5032 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.9885 -DE/DX = 0.0 ! ! A13 A(2,9,10) 108.5771 -DE/DX = 0.0 ! ! A14 A(2,9,11) 113.1432 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.8233 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2689 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.092 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8058 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.4218 -DE/DX = 0.0003 ! ! D2 D(5,1,2,9) 60.8287 -DE/DX = -0.0003 ! ! D3 D(6,1,2,3) -60.2675 -DE/DX = 0.0003 ! ! D4 D(6,1,2,9) 178.983 -DE/DX = -0.0003 ! ! D5 D(7,1,2,3) 61.4861 -DE/DX = 0.0003 ! ! D6 D(7,1,2,9) -59.2634 -DE/DX = -0.0003 ! ! D7 D(1,2,3,4) 107.9999 -DE/DX = -0.0044 ! ! D8 D(1,2,3,8) -74.0368 -DE/DX = -0.0008 ! ! D9 D(9,2,3,4) -130.4804 -DE/DX = -0.0028 ! ! D10 D(9,2,3,8) 47.4829 -DE/DX = 0.0008 ! ! D11 D(1,2,9,10) -60.2248 -DE/DX = 0.0003 ! ! D12 D(1,2,9,11) 59.9943 -DE/DX = 0.0003 ! ! D13 D(1,2,9,12) -178.2205 -DE/DX = 0.0003 ! ! D14 D(3,2,9,10) 178.9502 -DE/DX = -0.0003 ! ! D15 D(3,2,9,11) -60.8307 -DE/DX = -0.0003 ! ! D16 D(3,2,9,12) 60.9546 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01737036 RMS(Int)= 0.00976686 Iteration 2 RMS(Cart)= 0.00029247 RMS(Int)= 0.00976299 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00976299 Iteration 1 RMS(Cart)= 0.00678934 RMS(Int)= 0.00381745 Iteration 2 RMS(Cart)= 0.00265550 RMS(Int)= 0.00424747 Iteration 3 RMS(Cart)= 0.00103844 RMS(Int)= 0.00461364 Iteration 4 RMS(Cart)= 0.00040606 RMS(Int)= 0.00477946 Iteration 5 RMS(Cart)= 0.00015878 RMS(Int)= 0.00484731 Iteration 6 RMS(Cart)= 0.00006209 RMS(Int)= 0.00487428 Iteration 7 RMS(Cart)= 0.00002428 RMS(Int)= 0.00488489 Iteration 8 RMS(Cart)= 0.00000949 RMS(Int)= 0.00488905 Iteration 9 RMS(Cart)= 0.00000371 RMS(Int)= 0.00489068 Iteration 10 RMS(Cart)= 0.00000145 RMS(Int)= 0.00489132 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.00489157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049203 0.003868 0.039498 2 7 0 0.083642 0.505240 1.416437 3 6 0 1.159028 -0.171809 2.079125 4 8 0 2.170048 0.356418 2.437583 5 1 0 -0.857097 0.547219 -0.451811 6 1 0 0.873197 0.191610 -0.510537 7 1 0 -0.279919 -1.072939 -0.004723 8 1 0 0.937645 -1.229681 2.353628 9 6 0 -1.174174 0.254695 2.130472 10 1 0 -1.976121 0.787636 1.618862 11 1 0 -1.442299 -0.814039 2.174186 12 1 0 -1.105432 0.641782 3.147700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471388 0.000000 3 C 2.377133 1.433180 0.000000 4 O 3.286362 2.327654 1.195691 0.000000 5 H 1.090554 2.092153 3.314724 4.189106 0.000000 6 H 1.090233 2.105942 2.630612 3.224964 1.767434 7 H 1.102134 2.154651 2.687941 3.743028 1.777057 8 H 2.801912 2.148859 1.115104 2.010367 3.774780 9 C 2.387602 1.467896 2.372419 3.359833 2.618070 10 H 2.611838 2.088863 3.310821 4.248173 2.365946 11 H 2.677047 2.154803 2.681119 3.806363 3.015185 12 H 3.344170 2.104712 2.632786 3.363698 3.609307 6 7 8 9 10 6 H 0.000000 7 H 1.784547 0.000000 8 H 3.198072 2.658731 0.000000 9 C 3.342250 2.668587 2.590936 0.000000 10 H 3.606688 2.995808 3.619321 1.090363 0.000000 11 H 3.685185 2.483103 2.422621 1.102721 1.777277 12 H 4.183339 3.682324 2.882201 1.090558 1.765424 11 12 11 H 0.000000 12 H 1.783430 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7268819 4.0001154 3.0352919 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5416034236 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 2.91D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.028853 0.007702 0.010711 Rot= 0.999992 -0.000472 0.003793 -0.001062 Ang= -0.45 deg. 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) = -248.559885837 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004679132 0.002258415 -0.002603664 2 7 -0.004362433 -0.004067297 -0.006098330 3 6 -0.005597391 0.004096100 0.014065660 4 8 0.002457609 -0.001802461 -0.006192719 5 1 0.000188516 -0.000032208 0.000017502 6 1 0.000007308 -0.000152844 -0.000544794 7 1 0.000068260 0.000014707 0.000058982 8 1 0.001641889 -0.001356373 -0.003309991 9 6 0.000759246 0.001085215 0.004490100 10 1 0.000325139 0.000030911 -0.000112911 11 1 0.000176652 0.000022063 -0.000036971 12 1 -0.000343929 -0.000096229 0.000267135 ------------------------------------------------------------------- Cartesian Forces: Max 0.014065660 RMS 0.003489073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009223116 RMS 0.002175729 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00300 0.00401 0.02159 0.03937 0.06620 Eigenvalues --- 0.07194 0.07488 0.07892 0.12185 0.13146 Eigenvalues --- 0.14629 0.14777 0.16053 0.16322 0.16745 Eigenvalues --- 0.18689 0.19159 0.24111 0.30510 0.32150 Eigenvalues --- 0.32500 0.33840 0.34422 0.34576 0.34946 Eigenvalues --- 0.35221 0.35928 0.42072 0.874321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21410943D-03 EMin= 2.99780943D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04109515 RMS(Int)= 0.00177569 Iteration 2 RMS(Cart)= 0.00148961 RMS(Int)= 0.00040172 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00040172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040172 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78052 0.00172 0.00000 -0.00280 -0.00280 2.77772 R2 2.06085 -0.00016 0.00000 0.00027 0.00027 2.06112 R3 2.06024 0.00025 0.00000 0.00038 0.00038 2.06062 R4 2.08273 -0.00003 0.00000 0.00103 0.00103 2.08376 R5 2.70832 0.00054 0.00000 0.00430 0.00430 2.71261 R6 2.77392 0.00128 0.00000 0.00085 0.00085 2.77477 R7 2.25953 -0.00057 0.00000 -0.00188 -0.00188 2.25765 R8 2.10724 0.00015 0.00000 0.00065 0.00065 2.10790 R9 2.06049 -0.00017 0.00000 0.00003 0.00003 2.06051 R10 2.08384 -0.00007 0.00000 0.00043 0.00043 2.08427 R11 2.06086 0.00019 0.00000 0.00005 0.00005 2.06091 A1 1.89516 -0.00005 0.00000 0.00054 0.00054 1.89570 A2 1.91459 0.00076 0.00000 0.00017 0.00017 1.91476 A3 1.97074 -0.00023 0.00000 0.00210 0.00210 1.97284 A4 1.88986 -0.00029 0.00000 -0.00080 -0.00080 1.88906 A5 1.88981 0.00005 0.00000 -0.00119 -0.00119 1.88862 A6 1.90193 -0.00026 0.00000 -0.00094 -0.00094 1.90099 A7 1.91716 -0.00178 0.00000 -0.01221 -0.01220 1.90497 A8 1.89619 0.00704 0.00000 0.03997 0.03999 1.93619 A9 1.91496 -0.00313 0.00000 -0.00981 -0.00976 1.90520 A10 2.17048 0.00043 0.00000 0.00259 0.00104 2.17152 A11 1.99657 0.00066 0.00000 0.00344 0.00188 1.99845 A12 2.10967 0.00000 0.00000 0.00495 0.00340 2.11307 A13 1.89501 -0.00049 0.00000 -0.00013 -0.00013 1.89488 A14 1.97475 -0.00029 0.00000 -0.00041 -0.00041 1.97434 A15 1.91679 0.00072 0.00000 -0.00109 -0.00109 1.91570 A16 1.88965 0.00025 0.00000 -0.00000 -0.00000 1.88964 A17 1.88655 -0.00003 0.00000 0.00153 0.00153 1.88808 A18 1.89901 -0.00016 0.00000 0.00022 0.00022 1.89923 D1 -3.12002 -0.00034 0.00000 -0.00655 -0.00656 -3.12658 D2 1.06837 0.00024 0.00000 -0.01173 -0.01172 1.05665 D3 -1.05779 -0.00029 0.00000 -0.00710 -0.00712 -1.06491 D4 3.13060 0.00029 0.00000 -0.01229 -0.01227 3.11832 D5 1.06719 -0.00023 0.00000 -0.00675 -0.00676 1.06042 D6 -1.02761 0.00035 0.00000 -0.01194 -0.01192 -1.03953 D7 1.98967 -0.00922 0.00000 0.00000 -0.00000 1.98967 D8 -1.27339 0.00095 0.00000 0.10307 0.10309 -1.17030 D9 -2.21016 -0.00360 0.00000 0.03554 0.03553 -2.17464 D10 0.80996 0.00657 0.00000 0.13861 0.13861 0.94857 D11 -1.05783 0.00022 0.00000 0.00883 0.00884 -1.04899 D12 1.04039 0.00002 0.00000 0.00848 0.00848 1.04887 D13 -3.11722 0.00013 0.00000 0.00768 0.00769 -3.10954 D14 3.12919 -0.00003 0.00000 0.00520 0.00519 3.13438 D15 -1.05577 -0.00024 0.00000 0.00484 0.00483 -1.05094 D16 1.06980 -0.00012 0.00000 0.00404 0.00404 1.07384 Item Value Threshold Converged? Maximum Force 0.004923 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.180069 0.001800 NO RMS Displacement 0.040953 0.001200 NO Predicted change in Energy=-6.284277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036673 -0.003546 0.036172 2 7 0 0.063880 0.500876 1.413151 3 6 0 1.138934 -0.173287 2.084189 4 8 0 2.141668 0.358709 2.456747 5 1 0 -0.845440 0.524925 -0.470028 6 1 0 0.891432 0.200188 -0.498765 7 1 0 -0.247697 -1.084730 -0.012948 8 1 0 0.965620 -1.261342 2.258340 9 6 0 -1.185006 0.268451 2.149558 10 1 0 -1.993087 0.790326 1.636165 11 1 0 -1.453333 -0.798960 2.221172 12 1 0 -1.100984 0.678388 3.156666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469905 0.000000 3 C 2.367538 1.435454 0.000000 4 O 3.276519 2.329487 1.194695 0.000000 5 H 1.090699 2.091364 3.308967 4.185266 0.000000 6 H 1.090433 2.104917 2.621525 3.212985 1.767203 7 H 1.102680 2.155222 2.674221 3.727194 1.776853 8 H 2.743113 2.152415 1.115450 2.011721 3.730238 9 C 2.420548 1.468344 2.366453 3.342046 2.653924 10 H 2.649107 2.089171 3.307391 4.237435 2.413210 11 H 2.722836 2.155089 2.670221 3.784142 3.060190 12 H 3.366789 2.104344 2.625412 3.332697 3.638923 6 7 8 9 10 6 H 0.000000 7 H 1.784558 0.000000 8 H 3.121410 2.581100 0.000000 9 C 3.365987 2.717734 2.641456 0.000000 10 H 3.636845 3.046604 3.653819 1.090377 0.000000 11 H 3.727503 2.554705 2.463029 1.102948 1.777470 12 H 4.190533 3.726008 2.973280 1.090585 1.766437 11 12 11 H 0.000000 12 H 1.783776 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5418513 4.0472679 3.0410178 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4800700348 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 2.91D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.005316 -0.004678 0.007829 Rot= 0.999997 0.000941 0.002365 0.000216 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.560496072 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674216 0.001067682 -0.000680972 2 7 -0.000693342 -0.002239503 -0.000121782 3 6 -0.001194437 0.001456376 0.002312628 4 8 0.001212435 -0.000466397 -0.001479551 5 1 0.000060250 -0.000001027 0.000086123 6 1 -0.000040403 -0.000009585 0.000019424 7 1 0.000048581 0.000017014 0.000022559 8 1 0.000002727 -0.000012026 -0.000095830 9 6 0.000021996 0.000150921 0.000003010 10 1 -0.000053859 -0.000001936 0.000009659 11 1 -0.000018342 0.000025899 -0.000030673 12 1 -0.000019822 0.000012581 -0.000044594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312628 RMS 0.000752738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183492 RMS 0.000434140 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.10D-04 DEPred=-6.28D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 9.5631D-01 5.5196D-01 Trust test= 9.71D-01 RLast= 1.84D-01 DXMaxT set to 5.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00401 0.02109 0.04093 0.06622 Eigenvalues --- 0.07187 0.07485 0.07895 0.12210 0.13156 Eigenvalues --- 0.14715 0.14795 0.16053 0.16325 0.16811 Eigenvalues --- 0.18668 0.19230 0.24205 0.30517 0.32135 Eigenvalues --- 0.32519 0.33836 0.34428 0.34577 0.34947 Eigenvalues --- 0.35220 0.35925 0.42068 0.874801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.56093373D-06 EMin= 2.99788269D-03 Quartic linear search produced a step of 0.01197. Iteration 1 RMS(Cart)= 0.00227986 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000527 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77772 0.00010 -0.00003 -0.00032 -0.00036 2.77736 R2 2.06112 -0.00008 0.00000 -0.00028 -0.00028 2.06084 R3 2.06062 -0.00005 0.00000 -0.00011 -0.00010 2.06052 R4 2.08376 -0.00003 0.00001 -0.00003 -0.00001 2.08375 R5 2.71261 -0.00010 0.00005 -0.00111 -0.00106 2.71156 R6 2.77477 -0.00000 0.00001 -0.00038 -0.00037 2.77440 R7 2.25765 0.00035 -0.00002 0.00043 0.00041 2.25805 R8 2.10790 -0.00000 0.00001 0.00009 0.00010 2.10799 R9 2.06051 0.00003 0.00000 0.00008 0.00008 2.06059 R10 2.08427 -0.00002 0.00001 -0.00002 -0.00002 2.08425 R11 2.06091 -0.00004 0.00000 -0.00014 -0.00014 2.06077 A1 1.89570 -0.00008 0.00001 -0.00060 -0.00059 1.89511 A2 1.91476 0.00002 0.00000 0.00017 0.00017 1.91493 A3 1.97284 -0.00002 0.00003 0.00003 0.00005 1.97289 A4 1.88906 0.00002 -0.00001 0.00015 0.00014 1.88921 A5 1.88862 0.00006 -0.00001 0.00040 0.00039 1.88901 A6 1.90099 -0.00000 -0.00001 -0.00015 -0.00016 1.90083 A7 1.90497 0.00007 -0.00015 0.00323 0.00308 1.90804 A8 1.93619 0.00063 0.00048 0.00075 0.00122 1.93741 A9 1.90520 -0.00003 -0.00012 0.00190 0.00178 1.90698 A10 2.17152 0.00047 0.00001 0.00171 0.00171 2.17322 A11 1.99845 -0.00026 0.00002 -0.00081 -0.00081 1.99764 A12 2.11307 -0.00018 0.00004 -0.00089 -0.00087 2.11220 A13 1.89488 0.00005 -0.00000 0.00002 0.00002 1.89490 A14 1.97434 0.00000 -0.00000 0.00013 0.00013 1.97446 A15 1.91570 0.00000 -0.00001 0.00011 0.00009 1.91579 A16 1.88964 -0.00004 -0.00000 -0.00034 -0.00034 1.88931 A17 1.88808 -0.00003 0.00002 -0.00017 -0.00015 1.88793 A18 1.89923 0.00002 0.00000 0.00022 0.00022 1.89945 D1 -3.12658 0.00020 -0.00008 0.00070 0.00062 -3.12596 D2 1.05665 -0.00020 -0.00014 -0.00422 -0.00436 1.05229 D3 -1.06491 0.00019 -0.00009 0.00063 0.00054 -1.06437 D4 3.11832 -0.00021 -0.00015 -0.00429 -0.00443 3.11389 D5 1.06042 0.00018 -0.00008 0.00058 0.00050 1.06092 D6 -1.03953 -0.00022 -0.00014 -0.00433 -0.00448 -1.04401 D7 1.98967 -0.00218 -0.00000 0.00000 -0.00000 1.98967 D8 -1.17030 -0.00031 0.00123 0.00046 0.00170 -1.16860 D9 -2.17464 -0.00139 0.00043 0.00410 0.00453 -2.17011 D10 0.94857 0.00048 0.00166 0.00456 0.00623 0.95480 D11 -1.04899 0.00023 0.00011 0.00236 0.00247 -1.04652 D12 1.04887 0.00022 0.00010 0.00204 0.00214 1.05101 D13 -3.10954 0.00024 0.00009 0.00249 0.00258 -3.10695 D14 3.13438 -0.00023 0.00006 -0.00334 -0.00328 3.13110 D15 -1.05094 -0.00024 0.00006 -0.00367 -0.00361 -1.05455 D16 1.07384 -0.00022 0.00005 -0.00321 -0.00316 1.07067 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.006052 0.001800 NO RMS Displacement 0.002279 0.001200 NO Predicted change in Energy=-2.849001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037033 -0.004250 0.035460 2 7 0 0.063995 0.497711 1.413102 3 6 0 1.139579 -0.173309 2.085244 4 8 0 2.141323 0.359662 2.459758 5 1 0 -0.846771 0.524516 -0.468557 6 1 0 0.890295 0.201457 -0.499959 7 1 0 -0.246786 -1.085587 -0.015530 8 1 0 0.968822 -1.262142 2.257369 9 6 0 -1.185237 0.268688 2.149600 10 1 0 -1.992243 0.791771 1.635659 11 1 0 -1.456107 -0.798014 2.222058 12 1 0 -1.100523 0.679496 3.156215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469717 0.000000 3 C 2.369517 1.434895 0.000000 4 O 3.279465 2.330201 1.194910 0.000000 5 H 1.090551 2.090659 3.309750 4.186993 0.000000 6 H 1.090379 2.104837 2.624094 3.217146 1.767130 7 H 1.102672 2.155088 2.677221 3.730799 1.776977 8 H 2.744251 2.151414 1.115501 2.011459 3.730844 9 C 2.421250 1.468149 2.367335 3.342226 2.652311 10 H 2.648987 2.089047 3.307842 4.237007 2.410655 11 H 2.724893 2.155000 2.673306 3.786584 3.059377 12 H 3.367140 2.104185 2.625322 3.331203 3.636947 6 7 8 9 10 6 H 0.000000 7 H 1.784406 0.000000 8 H 3.122683 2.583591 0.000000 9 C 3.366380 2.720760 2.644811 0.000000 10 H 3.635706 3.049183 3.656910 1.090417 0.000000 11 H 3.730137 2.559678 2.469199 1.102939 1.777280 12 H 4.190404 3.728854 2.976588 1.090511 1.766313 11 12 11 H 0.000000 12 H 1.783852 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5408042 4.0441037 3.0383599 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4531282178 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 2.92D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.001268 -0.001406 0.000860 Rot= 1.000000 0.000095 0.000213 -0.000109 Ang= 0.03 deg. 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) = -248.560499113 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000804399 0.000901287 -0.000426648 2 7 -0.000704764 -0.001454450 -0.000164560 3 6 -0.000935082 0.000900551 0.002193391 4 8 0.000784989 -0.000359806 -0.001601665 5 1 0.000008407 0.000010276 0.000014620 6 1 -0.000006771 -0.000000863 0.000012197 7 1 0.000015896 0.000002528 0.000008930 8 1 0.000011963 -0.000024356 -0.000004671 9 6 0.000057032 0.000016194 -0.000044163 10 1 -0.000018756 0.000004849 0.000010093 11 1 -0.000006272 -0.000002193 0.000001412 12 1 -0.000011042 0.000005982 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193391 RMS 0.000625739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002063114 RMS 0.000394469 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 20 out of 61 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 DE= -3.04D-06 DEPred=-2.85D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 9.5631D-01 4.1766D-02 Trust test= 1.07D+00 RLast= 1.39D-02 DXMaxT set to 5.69D-01 ITU= 1 1 0 Eigenvalues --- 0.00299 0.00399 0.01958 0.04129 0.06621 Eigenvalues --- 0.07179 0.07493 0.07894 0.12219 0.13134 Eigenvalues --- 0.14740 0.14847 0.16054 0.16326 0.16794 Eigenvalues --- 0.18665 0.19201 0.23900 0.30569 0.32139 Eigenvalues --- 0.32665 0.33846 0.34416 0.34574 0.34951 Eigenvalues --- 0.35208 0.35941 0.42100 0.878851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.93228900D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10577 -0.10577 Iteration 1 RMS(Cart)= 0.00033297 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77736 -0.00000 -0.00004 0.00003 -0.00001 2.77735 R2 2.06084 -0.00001 -0.00003 0.00000 -0.00003 2.06082 R3 2.06052 -0.00001 -0.00001 -0.00003 -0.00004 2.06047 R4 2.08375 -0.00001 -0.00000 -0.00001 -0.00002 2.08373 R5 2.71156 -0.00007 -0.00011 -0.00011 -0.00022 2.71133 R6 2.77440 -0.00004 -0.00004 -0.00015 -0.00019 2.77421 R7 2.25805 -0.00000 0.00004 -0.00002 0.00002 2.25807 R8 2.10799 0.00002 0.00001 0.00007 0.00008 2.10808 R9 2.06059 0.00001 0.00001 0.00003 0.00003 2.06062 R10 2.08425 0.00000 -0.00000 0.00003 0.00003 2.08428 R11 2.06077 0.00000 -0.00001 0.00003 0.00001 2.06078 A1 1.89511 -0.00002 -0.00006 -0.00005 -0.00011 1.89500 A2 1.91493 -0.00001 0.00002 -0.00010 -0.00008 1.91486 A3 1.97289 -0.00001 0.00001 -0.00006 -0.00005 1.97284 A4 1.88921 0.00001 0.00002 0.00005 0.00007 1.88928 A5 1.88901 0.00002 0.00004 0.00013 0.00017 1.88918 A6 1.90083 0.00000 -0.00002 0.00002 0.00000 1.90083 A7 1.90804 -0.00012 0.00033 -0.00028 0.00004 1.90808 A8 1.93741 0.00070 0.00013 0.00002 0.00015 1.93756 A9 1.90698 -0.00009 0.00019 0.00010 0.00028 1.90726 A10 2.17322 0.00002 0.00018 -0.00012 0.00006 2.17329 A11 1.99764 0.00001 -0.00009 0.00016 0.00007 1.99771 A12 2.11220 -0.00001 -0.00009 -0.00003 -0.00013 2.11207 A13 1.89490 0.00002 0.00000 0.00015 0.00015 1.89506 A14 1.97446 0.00000 0.00001 0.00006 0.00008 1.97454 A15 1.91579 0.00001 0.00001 0.00003 0.00004 1.91583 A16 1.88931 -0.00001 -0.00004 -0.00004 -0.00008 1.88923 A17 1.88793 -0.00002 -0.00002 -0.00013 -0.00014 1.88779 A18 1.89945 -0.00000 0.00002 -0.00008 -0.00006 1.89939 D1 -3.12596 0.00014 0.00007 -0.00019 -0.00012 -3.12609 D2 1.05229 -0.00013 -0.00046 -0.00014 -0.00060 1.05169 D3 -1.06437 0.00013 0.00006 -0.00021 -0.00015 -1.06452 D4 3.11389 -0.00013 -0.00047 -0.00016 -0.00063 3.11326 D5 1.06092 0.00013 0.00005 -0.00029 -0.00024 1.06069 D6 -1.04401 -0.00014 -0.00047 -0.00024 -0.00071 -1.04472 D7 1.98967 -0.00206 -0.00000 0.00000 0.00000 1.98967 D8 -1.16860 -0.00036 0.00018 0.00027 0.00045 -1.16816 D9 -2.17011 -0.00132 0.00048 -0.00009 0.00039 -2.16972 D10 0.95480 0.00038 0.00066 0.00018 0.00084 0.95563 D11 -1.04652 0.00012 0.00026 -0.00017 0.00009 -1.04644 D12 1.05101 0.00012 0.00023 -0.00008 0.00014 1.05116 D13 -3.10695 0.00012 0.00027 -0.00013 0.00015 -3.10680 D14 3.13110 -0.00013 -0.00035 0.00010 -0.00025 3.13086 D15 -1.05455 -0.00012 -0.00038 0.00019 -0.00019 -1.05474 D16 1.07067 -0.00012 -0.00033 0.00015 -0.00018 1.07049 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000903 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-3.954569D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4697 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,7) 1.1027 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4349 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.4681 -DE/DX = 0.0 ! ! R7 R(3,4) 1.1949 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1155 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1029 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.5816 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7175 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.0384 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.2436 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.2322 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.9096 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3228 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 111.0054 -DE/DX = 0.0007 ! ! A9 A(3,2,9) 109.2617 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 124.5166 -DE/DX = 0.0 ! ! A11 A(2,3,8) 114.4563 -DE/DX = 0.0 ! ! A12 A(4,3,8) 121.0201 -DE/DX = 0.0 ! ! A13 A(2,9,10) 108.5699 -DE/DX = 0.0 ! ! A14 A(2,9,11) 113.1285 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.7668 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2494 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1705 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8306 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.1044 -DE/DX = 0.0001 ! ! D2 D(5,1,2,9) 60.292 -DE/DX = -0.0001 ! ! D3 D(6,1,2,3) -60.9837 -DE/DX = 0.0001 ! ! D4 D(6,1,2,9) 178.4127 -DE/DX = -0.0001 ! ! D5 D(7,1,2,3) 60.7865 -DE/DX = 0.0001 ! ! D6 D(7,1,2,9) -59.8171 -DE/DX = -0.0001 ! ! D7 D(1,2,3,4) 113.9999 -DE/DX = -0.0021 ! ! D8 D(1,2,3,8) -66.956 -DE/DX = -0.0004 ! ! D9 D(9,2,3,4) -124.3381 -DE/DX = -0.0013 ! ! D10 D(9,2,3,8) 54.7059 -DE/DX = 0.0004 ! ! D11 D(1,2,9,10) -59.9614 -DE/DX = 0.0001 ! ! D12 D(1,2,9,11) 60.2187 -DE/DX = 0.0001 ! ! D13 D(1,2,9,12) -178.0153 -DE/DX = 0.0001 ! ! D14 D(3,2,9,10) 179.3989 -DE/DX = -0.0001 ! ! D15 D(3,2,9,11) -60.421 -DE/DX = -0.0001 ! ! D16 D(3,2,9,12) 61.345 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01732164 RMS(Int)= 0.00976482 Iteration 2 RMS(Cart)= 0.00029584 RMS(Int)= 0.00976087 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00976087 Iteration 1 RMS(Cart)= 0.00676491 RMS(Int)= 0.00381421 Iteration 2 RMS(Cart)= 0.00264388 RMS(Int)= 0.00424375 Iteration 3 RMS(Cart)= 0.00103308 RMS(Int)= 0.00460922 Iteration 4 RMS(Cart)= 0.00040365 RMS(Int)= 0.00477458 Iteration 5 RMS(Cart)= 0.00015771 RMS(Int)= 0.00484219 Iteration 6 RMS(Cart)= 0.00006162 RMS(Int)= 0.00486904 Iteration 7 RMS(Cart)= 0.00002408 RMS(Int)= 0.00487960 Iteration 8 RMS(Cart)= 0.00000941 RMS(Int)= 0.00488373 Iteration 9 RMS(Cart)= 0.00000368 RMS(Int)= 0.00488535 Iteration 10 RMS(Cart)= 0.00000144 RMS(Int)= 0.00488598 Iteration 11 RMS(Cart)= 0.00000056 RMS(Int)= 0.00488623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051331 -0.005496 0.040792 2 7 0 0.083183 0.506919 1.411731 3 6 0 1.157889 -0.172321 2.076735 4 8 0 2.126961 0.368143 2.520614 5 1 0 -0.865334 0.528023 -0.451182 6 1 0 0.867135 0.185426 -0.514991 7 1 0 -0.273794 -1.084852 0.003463 8 1 0 0.979714 -1.260325 2.246876 9 6 0 -1.171790 0.268623 2.135223 10 1 0 -1.975509 0.794942 1.619398 11 1 0 -1.441214 -0.799228 2.195417 12 1 0 -1.096595 0.670146 3.146346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469741 0.000000 3 C 2.373838 1.434779 0.000000 4 O 3.321758 2.329357 1.195086 0.000000 5 H 1.090542 2.090592 3.312745 4.220303 0.000000 6 H 1.090379 2.104803 2.632406 3.291723 1.767172 7 H 1.102675 2.155084 2.679717 3.769730 1.777072 8 H 2.739426 2.150439 1.115548 2.010725 3.725843 9 C 2.391070 1.468055 2.371763 3.322678 2.617383 10 H 2.614415 2.089090 3.311033 4.221920 2.364537 11 H 2.684063 2.154988 2.676273 3.768339 3.016242 12 H 3.345674 2.104141 2.633727 3.297584 3.607753 6 7 8 9 10 6 H 0.000000 7 H 1.784410 0.000000 8 H 3.119419 2.575845 0.000000 9 C 3.344813 2.680055 2.641802 0.000000 10 H 3.606627 3.006777 3.653929 1.090436 0.000000 11 H 3.693823 2.499822 2.464985 1.102958 1.777258 12 H 4.182891 3.692523 2.974361 1.090524 1.766248 11 12 11 H 0.000000 12 H 1.783840 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7030527 4.0032432 3.0376544 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5381991761 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 2.89D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.028404 0.008392 0.010459 Rot= 0.999992 -0.000650 0.003866 -0.000685 Ang= -0.46 deg. 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) = -248.559735916 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003715219 0.001293615 -0.002255271 2 7 -0.002977561 -0.002693008 -0.005555108 3 6 -0.005567531 0.002036336 0.011362958 4 8 0.001854670 -0.000793119 -0.004375714 5 1 0.000202491 -0.000031479 -0.000000444 6 1 -0.000010981 -0.000166363 -0.000520781 7 1 0.000067784 0.000057101 0.000101850 8 1 0.001799590 -0.000894795 -0.003352420 9 6 0.000735591 0.001227491 0.004516824 10 1 0.000321984 0.000027518 -0.000109604 11 1 0.000204455 0.000042074 -0.000064938 12 1 -0.000345712 -0.000105372 0.000252649 ------------------------------------------------------------------- Cartesian Forces: Max 0.011362958 RMS 0.002855121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006879059 RMS 0.001821353 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00300 0.00399 0.01952 0.04136 0.06620 Eigenvalues --- 0.07181 0.07492 0.07893 0.12201 0.13132 Eigenvalues --- 0.14716 0.14766 0.16054 0.16323 0.16735 Eigenvalues --- 0.18665 0.19162 0.23901 0.30541 0.32140 Eigenvalues --- 0.32646 0.33846 0.34413 0.34574 0.34949 Eigenvalues --- 0.35208 0.35940 0.42098 0.878841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20460527D-03 EMin= 2.99513476D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04081644 RMS(Int)= 0.00183953 Iteration 2 RMS(Cart)= 0.00156905 RMS(Int)= 0.00039616 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00039616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039616 Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000736 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77741 0.00173 0.00000 -0.00333 -0.00333 2.77408 R2 2.06083 -0.00017 0.00000 -0.00021 -0.00021 2.06062 R3 2.06052 0.00023 0.00000 -0.00002 -0.00002 2.06049 R4 2.08375 -0.00007 0.00000 0.00079 0.00079 2.08455 R5 2.71134 0.00009 0.00000 0.00055 0.00055 2.71188 R6 2.77422 0.00129 0.00000 -0.00030 -0.00030 2.77392 R7 2.25838 -0.00048 0.00000 -0.00093 -0.00093 2.25746 R8 2.10808 0.00007 0.00000 0.00092 0.00092 2.10900 R9 2.06063 -0.00017 0.00000 0.00026 0.00026 2.06089 R10 2.08429 -0.00009 0.00000 0.00039 0.00039 2.08468 R11 2.06079 0.00017 0.00000 -0.00016 -0.00016 2.06063 A1 1.89500 -0.00001 0.00000 -0.00034 -0.00034 1.89465 A2 1.91485 0.00075 0.00000 0.00013 0.00013 1.91498 A3 1.97285 -0.00030 0.00000 0.00124 0.00124 1.97410 A4 1.88928 -0.00030 0.00000 -0.00032 -0.00032 1.88897 A5 1.88916 0.00007 0.00000 0.00023 0.00023 1.88940 A6 1.90083 -0.00023 0.00000 -0.00100 -0.00100 1.89984 A7 1.91329 -0.00158 0.00000 -0.00601 -0.00618 1.90711 A8 1.90166 0.00622 0.00000 0.04134 0.04136 1.94303 A9 1.91246 -0.00297 0.00000 -0.00533 -0.00548 1.90698 A10 2.17176 0.00012 0.00000 0.00366 0.00214 2.17390 A11 1.99630 0.00053 0.00000 0.00219 0.00066 1.99696 A12 2.11057 0.00009 0.00000 0.00329 0.00176 2.11233 A13 1.89505 -0.00048 0.00000 0.00048 0.00048 1.89554 A14 1.97455 -0.00034 0.00000 -0.00038 -0.00038 1.97417 A15 1.91583 0.00073 0.00000 -0.00056 -0.00056 1.91528 A16 1.88923 0.00026 0.00000 -0.00069 -0.00069 1.88853 A17 1.88779 -0.00003 0.00000 0.00079 0.00079 1.88857 A18 1.89939 -0.00014 0.00000 0.00041 0.00041 1.89980 D1 -3.13242 -0.00044 0.00000 0.00011 0.00015 -3.13226 D2 1.05801 0.00035 0.00000 -0.01494 -0.01498 1.04303 D3 -1.07084 -0.00037 0.00000 -0.00040 -0.00036 -1.07119 D4 3.11958 0.00042 0.00000 -0.01545 -0.01549 3.10409 D5 1.05437 -0.00033 0.00000 -0.00074 -0.00069 1.05368 D6 -1.03839 0.00046 0.00000 -0.01579 -0.01583 -1.05422 D7 2.09439 -0.00688 0.00000 0.00000 0.00000 2.09440 D8 -1.14929 0.00133 0.00000 0.10205 0.10211 -1.04718 D9 -2.10264 -0.00204 0.00000 0.04370 0.04359 -2.05905 D10 0.93686 0.00616 0.00000 0.14575 0.14570 1.08256 D11 -1.05274 0.00014 0.00000 0.01078 0.01083 -1.04192 D12 1.04485 -0.00008 0.00000 0.01000 0.01005 1.05490 D13 -3.11311 0.00003 0.00000 0.00986 0.00991 -3.10320 D14 3.13717 0.00006 0.00000 -0.00383 -0.00388 3.13330 D15 -1.04842 -0.00015 0.00000 -0.00461 -0.00465 -1.05308 D16 1.07680 -0.00004 0.00000 -0.00474 -0.00479 1.07201 Item Value Threshold Converged? Maximum Force 0.004927 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.176816 0.001800 NO RMS Displacement 0.040693 0.001200 NO Predicted change in Energy=-6.246352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040269 -0.014774 0.036319 2 7 0 0.063791 0.495088 1.408971 3 6 0 1.138600 -0.175572 2.083077 4 8 0 2.095900 0.371198 2.543159 5 1 0 -0.853265 0.508790 -0.467624 6 1 0 0.884401 0.190917 -0.503659 7 1 0 -0.246117 -1.097549 -0.008868 8 1 0 1.019514 -1.283010 2.153309 9 6 0 -1.183019 0.281659 2.153707 10 1 0 -1.990254 0.802307 1.637321 11 1 0 -1.459130 -0.782915 2.239850 12 1 0 -1.090838 0.703860 3.154858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467978 0.000000 3 C 2.367448 1.435067 0.000000 4 O 3.316088 2.330493 1.194594 0.000000 5 H 1.090431 2.088728 3.307863 4.216790 0.000000 6 H 1.090366 2.103347 2.624907 3.283798 1.766869 7 H 1.103094 2.154716 2.672774 3.762327 1.777473 8 H 2.685742 2.151529 1.116035 2.011714 3.686073 9 C 2.424270 1.467897 2.367270 3.303181 2.651735 10 H 2.652032 2.089409 3.308274 4.207499 2.410329 11 H 2.731072 2.154748 2.672386 3.749961 3.060390 12 H 3.368296 2.103540 2.625359 3.261923 3.635501 6 7 8 9 10 6 H 0.000000 7 H 1.784105 0.000000 8 H 3.041413 2.512216 0.000000 9 C 3.368093 2.730702 2.701730 0.000000 10 H 3.636101 3.059642 3.697769 1.090576 0.000000 11 H 3.737288 2.574321 2.530071 1.103166 1.777094 12 H 4.189203 3.737351 3.066650 1.090438 1.766793 11 12 11 H 0.000000 12 H 1.784202 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5217886 4.0490928 3.0397841 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4706335033 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 2.92D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.004108 -0.008349 0.008701 Rot= 0.999996 0.001029 0.002701 0.000066 Ang= 0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.560358168 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095277 -0.000000101 -0.000009867 2 7 0.000191509 -0.000491209 -0.000040950 3 6 -0.000049507 -0.000097602 -0.000141423 4 8 0.000098652 0.000131657 0.000277878 5 1 -0.000008171 -0.000020929 -0.000094589 6 1 0.000029693 0.000014284 -0.000057113 7 1 -0.000022315 0.000067060 -0.000040704 8 1 0.000106066 0.000152682 -0.000098306 9 6 -0.000327633 0.000142827 0.000213779 10 1 0.000035645 0.000008744 0.000006585 11 1 0.000014995 0.000095911 -0.000017222 12 1 0.000026343 -0.000003325 0.000001930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491209 RMS 0.000136932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280601 RMS 0.000103322 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.22D-04 DEPred=-6.25D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 9.5631D-01 5.7277D-01 Trust test= 9.96D-01 RLast= 1.91D-01 DXMaxT set to 5.73D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00400 0.01848 0.04350 0.06621 Eigenvalues --- 0.07177 0.07492 0.07893 0.12214 0.13137 Eigenvalues --- 0.14744 0.14868 0.16056 0.16328 0.16801 Eigenvalues --- 0.18709 0.19235 0.23884 0.30574 0.32076 Eigenvalues --- 0.32670 0.33846 0.34416 0.34574 0.34950 Eigenvalues --- 0.35207 0.35867 0.42104 0.879201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.03371840D-06 EMin= 2.99424430D-03 Quartic linear search produced a step of 0.04493. Iteration 1 RMS(Cart)= 0.00518180 RMS(Int)= 0.00002620 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00001971 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001971 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77408 0.00018 -0.00015 -0.00084 -0.00099 2.77309 R2 2.06062 0.00004 -0.00001 0.00020 0.00019 2.06080 R3 2.06049 0.00006 -0.00000 0.00015 0.00015 2.06064 R4 2.08455 -0.00006 0.00004 -0.00013 -0.00009 2.08445 R5 2.71188 0.00005 0.00002 -0.00107 -0.00105 2.71083 R6 2.77392 0.00028 -0.00001 0.00011 0.00010 2.77402 R7 2.25746 0.00025 -0.00004 0.00046 0.00042 2.25788 R8 2.10900 -0.00017 0.00004 -0.00054 -0.00050 2.10850 R9 2.06089 -0.00003 0.00001 -0.00002 -0.00001 2.06088 R10 2.08468 -0.00010 0.00002 -0.00025 -0.00023 2.08445 R11 2.06063 0.00000 -0.00001 -0.00005 -0.00005 2.06058 A1 1.89465 0.00011 -0.00002 0.00057 0.00056 1.89521 A2 1.91498 0.00002 0.00001 -0.00003 -0.00002 1.91496 A3 1.97410 0.00004 0.00006 0.00056 0.00062 1.97471 A4 1.88897 -0.00007 -0.00001 -0.00070 -0.00071 1.88825 A5 1.88940 -0.00008 0.00001 -0.00047 -0.00046 1.88894 A6 1.89984 -0.00002 -0.00004 -0.00000 -0.00005 1.89979 A7 1.90711 0.00008 -0.00028 0.00418 0.00388 1.91099 A8 1.94303 0.00004 0.00186 0.00201 0.00385 1.94688 A9 1.90698 0.00008 -0.00025 0.00315 0.00287 1.90985 A10 2.17390 -0.00002 0.00010 -0.00041 -0.00038 2.17351 A11 1.99696 0.00005 0.00003 0.00114 0.00110 1.99806 A12 2.11233 -0.00003 0.00008 -0.00074 -0.00073 2.11160 A13 1.89554 -0.00003 0.00002 -0.00023 -0.00021 1.89533 A14 1.97417 0.00002 -0.00002 0.00048 0.00047 1.97463 A15 1.91528 -0.00003 -0.00002 -0.00044 -0.00047 1.91481 A16 1.88853 0.00001 -0.00003 0.00006 0.00003 1.88856 A17 1.88857 0.00002 0.00004 -0.00004 -0.00000 1.88857 A18 1.89980 0.00001 0.00002 0.00016 0.00017 1.89998 D1 -3.13226 0.00010 0.00001 0.00685 0.00687 -3.12539 D2 1.04303 -0.00008 -0.00067 -0.00114 -0.00181 1.04121 D3 -1.07119 0.00009 -0.00002 0.00633 0.00632 -1.06487 D4 3.10409 -0.00009 -0.00070 -0.00165 -0.00236 3.10174 D5 1.05368 0.00010 -0.00003 0.00670 0.00667 1.06035 D6 -1.05422 -0.00008 -0.00071 -0.00129 -0.00201 -1.05623 D7 2.09440 0.00012 0.00000 0.00000 -0.00000 2.09440 D8 -1.04718 0.00004 0.00459 -0.00097 0.00361 -1.04356 D9 -2.05905 0.00027 0.00196 0.00711 0.00906 -2.04999 D10 1.08256 0.00019 0.00655 0.00613 0.01268 1.09524 D11 -1.04192 0.00007 0.00049 -0.00126 -0.00077 -1.04269 D12 1.05490 0.00007 0.00045 -0.00104 -0.00059 1.05431 D13 -3.10320 0.00008 0.00045 -0.00083 -0.00038 -3.10357 D14 3.13330 -0.00011 -0.00017 -0.00986 -0.01004 3.12326 D15 -1.05308 -0.00010 -0.00021 -0.00964 -0.00985 -1.06293 D16 1.07201 -0.00010 -0.00022 -0.00942 -0.00964 1.06237 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.017681 0.001800 NO RMS Displacement 0.005180 0.001200 NO Predicted change in Energy=-5.568814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040536 -0.016640 0.035092 2 7 0 0.062514 0.489450 1.408658 3 6 0 1.139233 -0.175458 2.084229 4 8 0 2.092700 0.376760 2.546333 5 1 0 -0.851561 0.509690 -0.469361 6 1 0 0.885286 0.188832 -0.503153 7 1 0 -0.248508 -1.098799 -0.013741 8 1 0 1.028870 -1.283743 2.151107 9 6 0 -1.184463 0.281592 2.154795 10 1 0 -1.989391 0.807604 1.640258 11 1 0 -1.466580 -0.781359 2.239944 12 1 0 -1.088249 0.702071 3.156261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467457 0.000000 3 C 2.369819 1.434512 0.000000 4 O 3.318402 2.329949 1.194816 0.000000 5 H 1.090530 2.088754 3.309608 4.216723 0.000000 6 H 1.090446 2.102938 2.625213 3.285199 1.766558 7 H 1.103044 2.154643 2.679526 3.769948 1.777216 8 H 2.688252 2.151578 1.115773 2.011271 3.690430 9 C 2.427067 1.467950 2.369268 3.301841 2.655004 10 H 2.655932 2.089300 3.309352 4.203578 2.415348 11 H 2.734917 2.155022 2.679855 3.755475 3.063558 12 H 3.369858 2.103231 2.623163 3.255193 3.638429 6 7 8 9 10 6 H 0.000000 7 H 1.784098 0.000000 8 H 3.038781 2.520410 0.000000 9 C 3.370038 2.735697 2.710928 0.000000 10 H 3.638800 3.066066 3.707371 1.090572 0.000000 11 H 3.741274 2.581388 2.547068 1.103043 1.777008 12 H 4.189220 3.741284 3.071805 1.090410 1.766764 11 12 11 H 0.000000 12 H 1.784190 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5083540 4.0486325 3.0371356 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4311530113 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 2.94D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000366 -0.003268 0.001079 Rot= 1.000000 0.000384 0.000279 -0.000615 Ang= 0.09 deg. 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) = -248.560364591 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173048 -0.000214433 0.000106300 2 7 0.000098869 0.000240485 0.000162493 3 6 0.000280167 -0.000202944 -0.000587916 4 8 -0.000175904 0.000079429 0.000403807 5 1 -0.000000236 -0.000008994 -0.000001015 6 1 0.000006972 -0.000007496 -0.000009962 7 1 -0.000002555 -0.000001191 -0.000029285 8 1 0.000018485 0.000036060 -0.000011635 9 6 -0.000096400 0.000042849 -0.000039864 10 1 0.000014253 0.000008215 0.000001930 11 1 0.000024976 0.000023945 -0.000000501 12 1 0.000004422 0.000004076 0.000005648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587916 RMS 0.000154925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487809 RMS 0.000098555 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 21 out of 61 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 DE= -6.42D-06 DEPred=-5.57D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 9.6328D-01 8.1442D-02 Trust test= 1.15D+00 RLast= 2.71D-02 DXMaxT set to 5.73D-01 ITU= 1 1 0 Eigenvalues --- 0.00301 0.00401 0.01523 0.04360 0.06620 Eigenvalues --- 0.07175 0.07488 0.07894 0.12320 0.13166 Eigenvalues --- 0.14758 0.14824 0.16065 0.16329 0.16909 Eigenvalues --- 0.18740 0.19463 0.23815 0.30595 0.32101 Eigenvalues --- 0.32539 0.33846 0.34416 0.34580 0.34950 Eigenvalues --- 0.35211 0.35846 0.42088 0.877601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.90468730D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16694 -0.16694 Iteration 1 RMS(Cart)= 0.00112802 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77309 0.00003 -0.00016 0.00009 -0.00008 2.77301 R2 2.06080 -0.00000 0.00003 -0.00003 0.00000 2.06081 R3 2.06064 0.00001 0.00003 -0.00001 0.00002 2.06066 R4 2.08445 0.00000 -0.00002 0.00003 0.00001 2.08446 R5 2.71083 0.00004 -0.00018 0.00005 -0.00013 2.71071 R6 2.77402 0.00002 0.00002 -0.00024 -0.00022 2.77380 R7 2.25788 0.00005 0.00007 0.00002 0.00009 2.25797 R8 2.10850 -0.00004 -0.00008 -0.00004 -0.00012 2.10838 R9 2.06088 -0.00001 -0.00000 -0.00003 -0.00003 2.06085 R10 2.08445 -0.00003 -0.00004 -0.00002 -0.00006 2.08439 R11 2.06058 0.00001 -0.00001 0.00004 0.00003 2.06061 A1 1.89521 -0.00000 0.00009 -0.00009 -0.00000 1.89521 A2 1.91496 0.00001 -0.00000 0.00001 0.00001 1.91497 A3 1.97471 0.00004 0.00010 0.00021 0.00031 1.97502 A4 1.88825 -0.00000 -0.00012 0.00006 -0.00006 1.88819 A5 1.88894 -0.00002 -0.00008 -0.00011 -0.00019 1.88875 A6 1.89979 -0.00002 -0.00001 -0.00007 -0.00008 1.89971 A7 1.91099 -0.00004 0.00065 -0.00049 0.00015 1.91114 A8 1.94688 -0.00017 0.00064 0.00013 0.00077 1.94765 A9 1.90985 0.00014 0.00048 0.00087 0.00135 1.91119 A10 2.17351 -0.00002 -0.00006 -0.00008 -0.00015 2.17337 A11 1.99806 0.00002 0.00018 0.00010 0.00028 1.99835 A12 2.11160 0.00000 -0.00012 -0.00002 -0.00014 2.11146 A13 1.89533 -0.00001 -0.00003 -0.00003 -0.00006 1.89527 A14 1.97463 -0.00002 0.00008 -0.00001 0.00007 1.97470 A15 1.91481 -0.00001 -0.00008 -0.00001 -0.00008 1.91473 A16 1.88856 0.00002 0.00000 0.00014 0.00014 1.88870 A17 1.88857 0.00000 -0.00000 -0.00001 -0.00001 1.88856 A18 1.89998 0.00001 0.00003 -0.00008 -0.00005 1.89993 D1 -3.12539 0.00002 0.00115 0.00031 0.00146 -3.12393 D2 1.04121 -0.00002 -0.00030 -0.00053 -0.00084 1.04037 D3 -1.06487 0.00002 0.00106 0.00033 0.00139 -1.06348 D4 3.10174 -0.00002 -0.00039 -0.00052 -0.00091 3.10083 D5 1.06035 0.00002 0.00111 0.00039 0.00150 1.06185 D6 -1.05623 -0.00002 -0.00034 -0.00046 -0.00080 -1.05702 D7 2.09440 0.00049 -0.00000 0.00000 -0.00000 2.09440 D8 -1.04356 0.00009 0.00060 0.00020 0.00081 -1.04276 D9 -2.04999 0.00034 0.00151 0.00041 0.00192 -2.04807 D10 1.09524 -0.00006 0.00212 0.00061 0.00273 1.09796 D11 -1.04269 -0.00004 -0.00013 0.00074 0.00061 -1.04208 D12 1.05431 -0.00003 -0.00010 0.00089 0.00079 1.05510 D13 -3.10357 -0.00004 -0.00006 0.00077 0.00071 -3.10287 D14 3.12326 0.00003 -0.00168 0.00068 -0.00100 3.12226 D15 -1.06293 0.00004 -0.00164 0.00083 -0.00082 -1.06375 D16 1.06237 0.00004 -0.00161 0.00071 -0.00090 1.06147 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004441 0.001800 NO RMS Displacement 0.001128 0.001200 YES Predicted change in Energy=-2.944479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040499 -0.016992 0.035162 2 7 0 0.062092 0.488257 1.409028 3 6 0 1.139560 -0.175714 2.084184 4 8 0 2.092328 0.377565 2.546589 5 1 0 -0.851216 0.509799 -0.469310 6 1 0 0.885560 0.188672 -0.502620 7 1 0 -0.248712 -1.099064 -0.014732 8 1 0 1.031220 -1.284207 2.149843 9 6 0 -1.185044 0.281731 2.155038 10 1 0 -1.989389 0.808366 1.640256 11 1 0 -1.468095 -0.780903 2.240611 12 1 0 -1.088491 0.702489 3.156373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467416 0.000000 3 C 2.369857 1.434445 0.000000 4 O 3.318418 2.329841 1.194866 0.000000 5 H 1.090532 2.088719 3.309599 4.216347 0.000000 6 H 1.090456 2.102915 2.624661 3.284760 1.766528 7 H 1.103051 2.154827 2.680544 3.771109 1.777102 8 H 2.688176 2.151660 1.115708 2.011180 3.690797 9 C 2.427569 1.467832 2.370245 3.302070 2.655308 10 H 2.656260 2.089141 3.309956 4.203266 2.415544 11 H 2.735981 2.154940 2.681527 3.756632 3.064331 12 H 3.370149 2.103081 2.623937 3.255000 3.638545 6 7 8 9 10 6 H 0.000000 7 H 1.784061 0.000000 8 H 3.037458 2.521485 0.000000 9 C 3.370343 2.737008 2.713672 0.000000 10 H 3.638856 3.067121 3.709801 1.090557 0.000000 11 H 3.742337 2.583542 2.551103 1.103011 1.777062 12 H 4.189167 3.742557 3.074612 1.090428 1.766760 11 12 11 H 0.000000 12 H 1.784145 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5058391 4.0484218 3.0365686 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4227066606 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 2.94D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000155 -0.000641 0.000268 Rot= 1.000000 0.000058 0.000015 -0.000086 Ang= 0.01 deg. 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) = -248.560364923 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221554 -0.000237584 0.000122177 2 7 0.000174805 0.000350352 0.000083326 3 6 0.000294610 -0.000175421 -0.000600387 4 8 -0.000233043 0.000056883 0.000424360 5 1 0.000000535 0.000000956 -0.000001261 6 1 0.000002885 -0.000005532 -0.000003431 7 1 0.000003877 -0.000006343 -0.000003585 8 1 -0.000001694 0.000009691 -0.000002087 9 6 -0.000029906 -0.000003728 -0.000010739 10 1 0.000002134 0.000003858 -0.000001248 11 1 0.000006614 0.000006277 -0.000003743 12 1 0.000000737 0.000000591 -0.000003382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600387 RMS 0.000166478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554706 RMS 0.000106432 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 21 out of 61 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= -3.31D-07 DEPred=-2.94D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.20D-03 DXMaxT set to 5.73D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00301 0.00399 0.01521 0.04297 0.06624 Eigenvalues --- 0.07183 0.07486 0.07889 0.12254 0.13125 Eigenvalues --- 0.14167 0.14776 0.16072 0.16344 0.16540 Eigenvalues --- 0.18565 0.18842 0.23690 0.30586 0.32135 Eigenvalues --- 0.32405 0.33847 0.34424 0.34551 0.34949 Eigenvalues --- 0.35208 0.35857 0.41969 0.876851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.74438642D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97282 0.05724 -0.03005 Iteration 1 RMS(Cart)= 0.00021063 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77301 -0.00001 -0.00003 0.00001 -0.00002 2.77300 R2 2.06081 0.00000 0.00001 -0.00000 0.00000 2.06081 R3 2.06066 0.00000 0.00000 0.00000 0.00001 2.06067 R4 2.08446 0.00001 -0.00000 0.00002 0.00002 2.08448 R5 2.71071 0.00001 -0.00003 0.00003 0.00000 2.71071 R6 2.77380 0.00001 0.00001 -0.00003 -0.00002 2.77378 R7 2.25797 0.00000 0.00001 -0.00000 0.00001 2.25798 R8 2.10838 -0.00001 -0.00001 -0.00002 -0.00003 2.10835 R9 2.06085 0.00000 0.00000 -0.00000 -0.00000 2.06085 R10 2.08439 -0.00001 -0.00001 -0.00002 -0.00002 2.08436 R11 2.06061 -0.00000 -0.00000 -0.00000 -0.00000 2.06061 A1 1.89521 0.00000 0.00002 0.00001 0.00003 1.89524 A2 1.91497 0.00001 -0.00000 0.00003 0.00003 1.91501 A3 1.97502 0.00000 0.00001 0.00000 0.00001 1.97503 A4 1.88819 -0.00000 -0.00002 0.00002 -0.00000 1.88819 A5 1.88875 -0.00000 -0.00001 0.00000 -0.00001 1.88874 A6 1.89971 -0.00001 0.00000 -0.00006 -0.00006 1.89965 A7 1.91114 0.00001 0.00011 -0.00017 -0.00006 1.91108 A8 1.94765 -0.00020 0.00009 -0.00011 -0.00002 1.94763 A9 1.91119 0.00007 0.00005 0.00024 0.00029 1.91148 A10 2.17337 -0.00000 -0.00001 -0.00003 -0.00004 2.17333 A11 1.99835 -0.00000 0.00003 -0.00000 0.00003 1.99837 A12 2.11146 0.00001 -0.00002 0.00003 0.00001 2.11148 A13 1.89527 -0.00000 -0.00000 -0.00002 -0.00003 1.89524 A14 1.97470 -0.00001 0.00001 -0.00003 -0.00002 1.97469 A15 1.91473 -0.00000 -0.00001 -0.00000 -0.00002 1.91471 A16 1.88870 0.00001 -0.00000 0.00005 0.00005 1.88875 A17 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A18 1.89993 0.00000 0.00001 0.00001 0.00002 1.89994 D1 -3.12393 -0.00002 0.00017 0.00014 0.00031 -3.12362 D2 1.04037 0.00002 -0.00003 0.00003 -0.00000 1.04037 D3 -1.06348 -0.00002 0.00015 0.00019 0.00034 -1.06314 D4 3.10083 0.00002 -0.00005 0.00007 0.00003 3.10085 D5 1.06185 -0.00002 0.00016 0.00013 0.00029 1.06215 D6 -1.05702 0.00002 -0.00004 0.00002 -0.00002 -1.05704 D7 2.09440 0.00055 -0.00000 0.00000 -0.00000 2.09440 D8 -1.04276 0.00010 0.00009 -0.00002 0.00006 -1.04269 D9 -2.04807 0.00035 0.00022 -0.00009 0.00013 -2.04794 D10 1.09796 -0.00010 0.00031 -0.00012 0.00019 1.09816 D11 -1.04208 -0.00004 -0.00004 -0.00012 -0.00016 -1.04224 D12 1.05510 -0.00004 -0.00004 -0.00009 -0.00013 1.05497 D13 -3.10287 -0.00004 -0.00003 -0.00010 -0.00013 -3.10299 D14 3.12226 0.00004 -0.00027 0.00001 -0.00026 3.12199 D15 -1.06375 0.00004 -0.00027 0.00004 -0.00023 -1.06398 D16 1.06147 0.00004 -0.00027 0.00003 -0.00023 1.06124 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.255627D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,7) 1.1031 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4344 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4678 -DE/DX = 0.0 ! ! R7 R(3,4) 1.1949 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1157 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R10 R(9,11) 1.103 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.5875 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7198 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.1605 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.1854 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.2172 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.8452 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.5001 -DE/DX = 0.0 ! ! A8 A(1,2,9) 111.5919 -DE/DX = -0.0002 ! ! A9 A(3,2,9) 109.5032 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 124.5247 -DE/DX = 0.0 ! ! A11 A(2,3,8) 114.4969 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.9779 -DE/DX = 0.0 ! ! A13 A(2,9,10) 108.5908 -DE/DX = 0.0 ! ! A14 A(2,9,11) 113.1421 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.7057 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2148 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2063 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8578 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.9882 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 59.609 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -60.9329 -DE/DX = 0.0 ! ! D4 D(6,1,2,9) 177.6643 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 60.8398 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) -60.563 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 120.0 -DE/DX = 0.0006 ! ! D8 D(1,2,3,8) -59.7457 -DE/DX = 0.0001 ! ! D9 D(9,2,3,4) -117.3456 -DE/DX = 0.0003 ! ! D10 D(9,2,3,8) 62.9087 -DE/DX = -0.0001 ! ! D11 D(1,2,9,10) -59.7067 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 60.4528 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -177.7812 -DE/DX = 0.0 ! ! D14 D(3,2,9,10) 178.8923 -DE/DX = 0.0 ! ! D15 D(3,2,9,11) -60.9482 -DE/DX = 0.0 ! ! D16 D(3,2,9,12) 60.8179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01716947 RMS(Int)= 0.00977379 Iteration 2 RMS(Cart)= 0.00029849 RMS(Int)= 0.00976976 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00976976 Iteration 1 RMS(Cart)= 0.00671567 RMS(Int)= 0.00382385 Iteration 2 RMS(Cart)= 0.00262844 RMS(Int)= 0.00425465 Iteration 3 RMS(Cart)= 0.00102848 RMS(Int)= 0.00462181 Iteration 4 RMS(Cart)= 0.00040241 RMS(Int)= 0.00478820 Iteration 5 RMS(Cart)= 0.00015744 RMS(Int)= 0.00485633 Iteration 6 RMS(Cart)= 0.00006160 RMS(Int)= 0.00488343 Iteration 7 RMS(Cart)= 0.00002410 RMS(Int)= 0.00489410 Iteration 8 RMS(Cart)= 0.00000943 RMS(Int)= 0.00489828 Iteration 9 RMS(Cart)= 0.00000369 RMS(Int)= 0.00489992 Iteration 10 RMS(Cart)= 0.00000144 RMS(Int)= 0.00490056 Iteration 11 RMS(Cart)= 0.00000056 RMS(Int)= 0.00490081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054504 -0.017899 0.040490 2 7 0 0.081173 0.498434 1.407371 3 6 0 1.158524 -0.172673 2.075630 4 8 0 2.074818 0.381275 2.606351 5 1 0 -0.869687 0.513004 -0.452355 6 1 0 0.862612 0.173021 -0.517719 7 1 0 -0.275042 -1.098105 0.004638 8 1 0 1.043248 -1.280524 2.140031 9 6 0 -1.171639 0.281657 2.140848 10 1 0 -1.973114 0.810560 1.623918 11 1 0 -1.452233 -0.782509 2.214547 12 1 0 -1.084842 0.693760 3.146670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467437 0.000000 3 C 2.374276 1.434447 0.000000 4 O 3.358124 2.329356 1.195039 0.000000 5 H 1.090540 2.088763 3.312778 4.247723 0.000000 6 H 1.090482 2.102977 2.632968 3.357473 1.766557 7 H 1.103071 2.154875 2.683383 3.805170 1.777109 8 H 2.684651 2.151063 1.115693 2.010763 3.687347 9 C 2.397755 1.467829 2.374938 3.281174 2.620954 10 H 2.621955 2.089117 3.313298 4.187507 2.370021 11 H 2.695329 2.154921 2.684633 3.734702 3.021603 12 H 3.349091 2.103071 2.632590 3.220722 3.609979 6 7 8 9 10 6 H 0.000000 7 H 1.784061 0.000000 8 H 3.034642 2.516161 0.000000 9 C 3.349322 2.696483 2.710376 0.000000 10 H 3.610319 3.024651 3.706405 1.090558 0.000000 11 H 3.706322 2.523704 2.545780 1.103002 1.777084 12 H 4.182284 3.706605 3.072440 1.090432 1.766760 11 12 11 H 0.000000 12 H 1.784152 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6744324 4.0094079 3.0358789 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5162460085 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 2.93D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.027640 0.009500 0.010043 Rot= 0.999992 -0.000878 0.003875 -0.000352 Ang= -0.46 deg. 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) = -248.560046926 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002653567 0.000227804 -0.001787318 2 7 -0.001617008 -0.001313819 -0.004961623 3 6 -0.005073902 0.000332334 0.008371781 4 8 0.000961708 -0.000076304 -0.002395587 5 1 0.000201761 -0.000033657 -0.000012491 6 1 -0.000029070 -0.000177949 -0.000488935 7 1 0.000055721 0.000096819 0.000137804 8 1 0.001945747 -0.000382238 -0.003352474 9 6 0.000679957 0.001362925 0.004469438 10 1 0.000315055 0.000020838 -0.000106513 11 1 0.000244608 0.000058865 -0.000103082 12 1 -0.000338145 -0.000115617 0.000228999 ------------------------------------------------------------------- Cartesian Forces: Max 0.008371781 RMS 0.002236283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005654652 RMS 0.001485877 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00301 0.00400 0.01515 0.04291 0.06623 Eigenvalues --- 0.07185 0.07486 0.07888 0.12232 0.13117 Eigenvalues --- 0.14057 0.14777 0.16074 0.16341 0.16506 Eigenvalues --- 0.18555 0.18840 0.23691 0.30559 0.32136 Eigenvalues --- 0.32398 0.33847 0.34421 0.34550 0.34947 Eigenvalues --- 0.35208 0.35857 0.41969 0.876851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27187771D-03 EMin= 3.01131030D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04521446 RMS(Int)= 0.00233036 Iteration 2 RMS(Cart)= 0.00202679 RMS(Int)= 0.00045866 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00045865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045865 Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00001485 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00001796 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00001862 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77305 0.00170 0.00000 -0.00472 -0.00472 2.76833 R2 2.06082 -0.00016 0.00000 0.00009 0.00009 2.06091 R3 2.06071 0.00019 0.00000 0.00024 0.00024 2.06095 R4 2.08450 -0.00011 0.00000 0.00099 0.00099 2.08550 R5 2.71071 -0.00035 0.00000 -0.00172 -0.00172 2.70899 R6 2.77379 0.00128 0.00000 -0.00039 -0.00039 2.77340 R7 2.25830 -0.00036 0.00000 0.00007 0.00007 2.25837 R8 2.10835 -0.00001 0.00000 -0.00065 -0.00065 2.10771 R9 2.06086 -0.00017 0.00000 0.00019 0.00019 2.06105 R10 2.08437 -0.00013 0.00000 -0.00059 -0.00059 2.08378 R11 2.06062 0.00014 0.00000 -0.00039 -0.00039 2.06023 A1 1.89524 0.00002 0.00000 0.00115 0.00115 1.89639 A2 1.91500 0.00074 0.00000 0.00100 0.00100 1.91601 A3 1.97504 -0.00035 0.00000 0.00166 0.00166 1.97671 A4 1.88819 -0.00029 0.00000 -0.00110 -0.00110 1.88710 A5 1.88872 0.00007 0.00000 -0.00046 -0.00046 1.88826 A6 1.89965 -0.00020 0.00000 -0.00239 -0.00239 1.89726 A7 1.91640 -0.00138 0.00000 -0.00263 -0.00324 1.91316 A8 1.91196 0.00523 0.00000 0.04547 0.04539 1.95734 A9 1.91681 -0.00277 0.00000 0.00495 0.00450 1.92131 A10 2.17232 -0.00020 0.00000 0.00098 -0.00072 2.17160 A11 1.99748 0.00042 0.00000 0.00356 0.00187 1.99935 A12 2.11048 0.00022 0.00000 0.00315 0.00145 2.11194 A13 1.89524 -0.00045 0.00000 -0.00040 -0.00040 1.89484 A14 1.97469 -0.00042 0.00000 -0.00092 -0.00092 1.97377 A15 1.91471 0.00074 0.00000 -0.00127 -0.00127 1.91344 A16 1.88875 0.00028 0.00000 0.00061 0.00061 1.88936 A17 1.88855 -0.00003 0.00000 0.00091 0.00091 1.88946 A18 1.89994 -0.00012 0.00000 0.00117 0.00117 1.90111 D1 -3.13004 -0.00053 0.00000 0.01819 0.01827 -3.11177 D2 1.04677 0.00045 0.00000 -0.01489 -0.01497 1.03180 D3 -1.06955 -0.00045 0.00000 0.01811 0.01819 -1.05136 D4 3.10726 0.00054 0.00000 -0.01497 -0.01505 3.09221 D5 1.05575 -0.00042 0.00000 0.01691 0.01698 1.07273 D6 -1.05063 0.00057 0.00000 -0.01617 -0.01625 -1.06688 D7 2.19911 -0.00429 0.00000 0.00000 0.00000 2.19912 D8 -1.02397 0.00180 0.00000 0.10771 0.10781 -0.91616 D9 -1.98063 -0.00044 0.00000 0.05766 0.05744 -1.92319 D10 1.07948 0.00565 0.00000 0.16537 0.16524 1.24472 D11 -1.04864 0.00003 0.00000 0.00777 0.00795 -1.04069 D12 1.04857 -0.00020 0.00000 0.00768 0.00786 1.05642 D13 -3.10940 -0.00010 0.00000 0.00763 0.00781 -3.10159 D14 3.12841 0.00018 0.00000 -0.02073 -0.02091 3.10751 D15 -1.05757 -0.00005 0.00000 -0.02082 -0.02100 -1.07856 D16 1.06766 0.00005 0.00000 -0.02087 -0.02105 1.04661 Item Value Threshold Converged? Maximum Force 0.004888 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.187210 0.001800 NO RMS Displacement 0.045171 0.001200 NO Predicted change in Energy=-6.668329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044579 -0.030789 0.036956 2 7 0 0.059093 0.476060 1.407504 3 6 0 1.141671 -0.178251 2.081987 4 8 0 2.038809 0.390472 2.629626 5 1 0 -0.851957 0.498349 -0.470526 6 1 0 0.882703 0.168591 -0.501393 7 1 0 -0.257040 -1.112604 -0.012676 8 1 0 1.107627 -1.292327 2.040964 9 6 0 -1.187407 0.294012 2.160501 10 1 0 -1.985736 0.829486 1.645258 11 1 0 -1.485427 -0.763490 2.254302 12 1 0 -1.078441 0.720490 3.157917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464939 0.000000 3 C 2.368774 1.433536 0.000000 4 O 3.352597 2.328128 1.195077 0.000000 5 H 1.090589 2.087464 3.308726 4.240178 0.000000 6 H 1.090607 2.101608 2.619392 3.345010 1.765995 7 H 1.103597 2.154229 2.686452 3.809451 1.777280 8 H 2.633459 2.151252 1.115351 2.011327 3.654322 9 C 2.433310 1.467620 2.377772 3.261572 2.660186 10 H 2.663607 2.088723 3.314656 4.166374 2.423149 11 H 2.743997 2.153855 2.697006 3.727296 3.068911 12 H 3.372490 2.101826 2.625691 3.178875 3.642286 6 7 8 9 10 6 H 0.000000 7 H 1.783064 0.000000 8 H 2.940824 2.472256 0.000000 9 C 3.374428 2.750791 2.792479 0.000000 10 H 3.643190 3.083643 3.771945 1.090660 0.000000 11 H 3.751089 2.601924 2.655017 1.102690 1.777306 12 H 4.188225 3.753344 3.174572 1.090227 1.767259 11 12 11 H 0.000000 12 H 1.784476 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4828733 4.0565462 3.0338067 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4143096809 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.00D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.005967 -0.014626 0.010502 Rot= 0.999995 0.001489 0.002820 -0.000671 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.560716220 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001377711 -0.001454089 0.000071435 2 7 0.001296695 0.000470166 0.000364791 3 6 0.001220050 0.000266030 -0.003331385 4 8 -0.001091930 0.000003965 0.002720611 5 1 0.000036706 0.000006343 0.000007858 6 1 -0.000050866 0.000104323 0.000065831 7 1 -0.000039136 0.000190884 0.000007220 8 1 0.000109211 -0.000006901 -0.000067923 9 6 0.000078843 0.000445388 0.000051267 10 1 -0.000076520 -0.000035720 0.000075938 11 1 -0.000092695 0.000023291 0.000005099 12 1 -0.000012646 -0.000013682 0.000029258 ------------------------------------------------------------------- Cartesian Forces: Max 0.003331385 RMS 0.000875737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003091274 RMS 0.000618605 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.69D-04 DEPred=-6.67D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 9.6328D-01 6.5412D-01 Trust test= 1.00D+00 RLast= 2.18D-01 DXMaxT set to 6.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00398 0.01356 0.04730 0.06618 Eigenvalues --- 0.07178 0.07483 0.07896 0.12261 0.13143 Eigenvalues --- 0.14181 0.14871 0.16073 0.16344 0.16514 Eigenvalues --- 0.18649 0.18847 0.23844 0.30573 0.32040 Eigenvalues --- 0.32402 0.33851 0.34424 0.34552 0.34949 Eigenvalues --- 0.35206 0.35805 0.41950 0.877401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.34450648D-05 EMin= 3.00752484D-03 Quartic linear search produced a step of 0.07630. Iteration 1 RMS(Cart)= 0.01029093 RMS(Int)= 0.00008889 Iteration 2 RMS(Cart)= 0.00009313 RMS(Int)= 0.00005169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005169 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76833 0.00036 -0.00036 -0.00103 -0.00139 2.76694 R2 2.06091 -0.00003 0.00001 -0.00005 -0.00004 2.06088 R3 2.06095 -0.00006 0.00002 -0.00016 -0.00014 2.06081 R4 2.08550 -0.00018 0.00008 -0.00039 -0.00031 2.08519 R5 2.70899 -0.00026 -0.00013 -0.00290 -0.00303 2.70596 R6 2.77340 0.00012 -0.00003 -0.00130 -0.00133 2.77207 R7 2.25837 0.00043 0.00001 0.00093 0.00093 2.25930 R8 2.10771 0.00001 -0.00005 -0.00006 -0.00011 2.10760 R9 2.06105 0.00000 0.00001 0.00008 0.00010 2.06115 R10 2.08378 0.00000 -0.00005 -0.00002 -0.00006 2.08372 R11 2.06023 0.00002 -0.00003 0.00002 -0.00001 2.06022 A1 1.89639 -0.00002 0.00009 -0.00068 -0.00059 1.89580 A2 1.91601 -0.00011 0.00008 -0.00062 -0.00054 1.91546 A3 1.97671 0.00005 0.00013 0.00108 0.00121 1.97792 A4 1.88710 -0.00000 -0.00008 -0.00054 -0.00063 1.88647 A5 1.88826 -0.00001 -0.00004 -0.00004 -0.00007 1.88819 A6 1.89726 0.00010 -0.00018 0.00073 0.00055 1.89781 A7 1.91316 0.00058 -0.00025 0.00842 0.00802 1.92118 A8 1.95734 -0.00097 0.00346 0.00404 0.00739 1.96473 A9 1.92131 0.00005 0.00034 0.00653 0.00673 1.92804 A10 2.17160 0.00037 -0.00005 0.00076 0.00056 2.17216 A11 1.99935 -0.00009 0.00014 0.00142 0.00142 2.00077 A12 2.11194 -0.00021 0.00011 -0.00216 -0.00218 2.10975 A13 1.89484 0.00014 -0.00003 0.00060 0.00057 1.89541 A14 1.97377 0.00009 -0.00007 0.00118 0.00111 1.97488 A15 1.91344 -0.00001 -0.00010 -0.00026 -0.00036 1.91308 A16 1.88936 -0.00012 0.00005 -0.00057 -0.00053 1.88883 A17 1.88946 -0.00006 0.00007 -0.00069 -0.00062 1.88884 A18 1.90111 -0.00005 0.00009 -0.00034 -0.00025 1.90086 D1 -3.11177 -0.00007 0.00139 0.01184 0.01325 -3.09852 D2 1.03180 0.00012 -0.00114 -0.00526 -0.00642 1.02537 D3 -1.05136 -0.00014 0.00139 0.01043 0.01184 -1.03952 D4 3.09221 0.00005 -0.00115 -0.00667 -0.00784 3.08437 D5 1.07273 -0.00006 0.00130 0.01166 0.01298 1.08571 D6 -1.06688 0.00012 -0.00124 -0.00543 -0.00669 -1.07358 D7 2.19912 0.00309 0.00000 0.00000 -0.00000 2.19911 D8 -0.91616 0.00051 0.00823 -0.00067 0.00754 -0.90862 D9 -1.92319 0.00229 0.00438 0.01521 0.01960 -1.90359 D10 1.24472 -0.00029 0.01261 0.01453 0.02714 1.27186 D11 -1.04069 0.00004 0.00061 0.00001 0.00064 -1.04006 D12 1.05642 0.00004 0.00060 0.00045 0.00107 1.05750 D13 -3.10159 0.00003 0.00060 0.00063 0.00125 -3.10033 D14 3.10751 -0.00007 -0.00160 -0.01823 -0.01985 3.08765 D15 -1.07856 -0.00007 -0.00160 -0.01779 -0.01942 -1.09798 D16 1.04661 -0.00008 -0.00161 -0.01760 -0.01923 1.02738 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.037509 0.001800 NO RMS Displacement 0.010283 0.001200 NO Predicted change in Energy=-1.925661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045326 -0.034986 0.034520 2 7 0 0.056637 0.463756 1.407381 3 6 0 1.143027 -0.178247 2.084147 4 8 0 2.032176 0.399667 2.636250 5 1 0 -0.849790 0.499951 -0.471463 6 1 0 0.883566 0.165757 -0.500383 7 1 0 -0.260958 -1.115621 -0.022880 8 1 0 1.127476 -1.292384 2.035866 9 6 0 -1.189794 0.294227 2.162044 10 1 0 -1.983455 0.839654 1.649927 11 1 0 -1.500305 -0.759701 2.255148 12 1 0 -1.073939 0.717926 3.159863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464202 0.000000 3 C 2.373537 1.431930 0.000000 4 O 3.357668 2.327441 1.195570 0.000000 5 H 1.090569 2.086378 3.310954 4.239536 0.000000 6 H 1.090532 2.100519 2.620202 3.348505 1.765516 7 H 1.103433 2.154285 2.699890 3.824334 1.777083 8 H 2.638541 2.150748 1.115291 2.010468 3.661795 9 C 2.438144 1.466917 2.381461 3.258386 2.663322 10 H 2.670370 2.088564 3.316558 4.158330 2.429174 11 H 2.751974 2.153978 2.711924 3.737351 3.073157 12 H 3.375306 2.100951 2.622066 3.165977 3.644761 6 7 8 9 10 6 H 0.000000 7 H 1.783220 0.000000 8 H 2.935682 2.489463 0.000000 9 C 3.376958 2.761214 2.811227 0.000000 10 H 3.646612 3.096510 3.791097 1.090711 0.000000 11 H 3.759290 2.617645 2.690179 1.102656 1.776981 12 H 4.187376 3.762005 3.186054 1.090222 1.766902 11 12 11 H 0.000000 12 H 1.784287 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4626141 4.0553827 3.0284868 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.3527124365 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.04D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000859 -0.007169 0.002195 Rot= 0.999999 0.000750 0.000586 -0.001018 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.560741564 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001481885 -0.001795798 0.000595056 2 7 0.001238283 0.001835605 0.000568709 3 6 0.002062201 -0.000333631 -0.004145173 4 8 -0.001751905 -0.000003034 0.002981187 5 1 -0.000005114 0.000004946 0.000001214 6 1 -0.000019691 0.000044008 0.000032439 7 1 -0.000018061 0.000068873 0.000004245 8 1 0.000003930 -0.000033473 0.000000668 9 6 0.000065429 0.000252787 -0.000106789 10 1 -0.000065235 -0.000019021 0.000040577 11 1 -0.000017721 -0.000015162 0.000005346 12 1 -0.000010231 -0.000006100 0.000022521 ------------------------------------------------------------------- Cartesian Forces: Max 0.004145173 RMS 0.001113067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003835509 RMS 0.000736791 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 22 out of 61 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 DE= -2.53D-05 DEPred=-1.93D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 1.1001D+00 1.6822D-01 Trust test= 1.32D+00 RLast= 5.61D-02 DXMaxT set to 6.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00299 0.00396 0.00943 0.04720 0.06620 Eigenvalues --- 0.07173 0.07479 0.07889 0.12320 0.13202 Eigenvalues --- 0.14318 0.14901 0.16074 0.16363 0.16514 Eigenvalues --- 0.18764 0.18907 0.23732 0.30595 0.32013 Eigenvalues --- 0.32421 0.33855 0.34431 0.34550 0.34953 Eigenvalues --- 0.35191 0.35812 0.41898 0.877741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.29338655D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44927 -0.44927 Iteration 1 RMS(Cart)= 0.00466816 RMS(Int)= 0.00002526 Iteration 2 RMS(Cart)= 0.00002067 RMS(Int)= 0.00002003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002003 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76694 0.00008 -0.00063 -0.00003 -0.00066 2.76628 R2 2.06088 0.00001 -0.00002 0.00007 0.00005 2.06093 R3 2.06081 -0.00003 -0.00006 -0.00005 -0.00011 2.06070 R4 2.08519 -0.00006 -0.00014 -0.00004 -0.00018 2.08501 R5 2.70596 -0.00015 -0.00136 -0.00026 -0.00163 2.70433 R6 2.77207 -0.00002 -0.00060 -0.00056 -0.00115 2.77092 R7 2.25930 0.00007 0.00042 -0.00007 0.00035 2.25965 R8 2.10760 0.00003 -0.00005 0.00016 0.00010 2.10770 R9 2.06115 0.00002 0.00004 0.00005 0.00009 2.06123 R10 2.08372 0.00002 -0.00003 0.00014 0.00011 2.08382 R11 2.06022 0.00002 -0.00000 0.00008 0.00008 2.06030 A1 1.89580 -0.00001 -0.00027 -0.00003 -0.00030 1.89550 A2 1.91546 -0.00005 -0.00024 -0.00011 -0.00036 1.91511 A3 1.97792 0.00002 0.00054 0.00000 0.00055 1.97847 A4 1.88647 0.00001 -0.00028 0.00007 -0.00021 1.88626 A5 1.88819 -0.00001 -0.00003 -0.00014 -0.00018 1.88801 A6 1.89781 0.00004 0.00025 0.00022 0.00046 1.89827 A7 1.92118 0.00025 0.00360 -0.00058 0.00294 1.92412 A8 1.96473 -0.00125 0.00332 0.00040 0.00364 1.96838 A9 1.92804 0.00027 0.00302 0.00132 0.00427 1.93232 A10 2.17216 0.00010 0.00025 -0.00014 0.00011 2.17227 A11 2.00077 0.00000 0.00064 0.00003 0.00067 2.00143 A12 2.10975 -0.00001 -0.00098 0.00013 -0.00086 2.10890 A13 1.89541 0.00011 0.00026 0.00061 0.00087 1.89627 A14 1.97488 -0.00001 0.00050 -0.00013 0.00037 1.97525 A15 1.91308 0.00000 -0.00016 0.00007 -0.00009 1.91300 A16 1.88883 -0.00005 -0.00024 -0.00014 -0.00038 1.88845 A17 1.88884 -0.00004 -0.00028 -0.00006 -0.00034 1.88850 A18 1.90086 -0.00002 -0.00011 -0.00035 -0.00046 1.90041 D1 -3.09852 -0.00017 0.00595 0.00002 0.00598 -3.09254 D2 1.02537 0.00018 -0.00288 -0.00155 -0.00445 1.02093 D3 -1.03952 -0.00020 0.00532 0.00002 0.00535 -1.03417 D4 3.08437 0.00016 -0.00352 -0.00155 -0.00508 3.07929 D5 1.08571 -0.00017 0.00583 0.00022 0.00606 1.09177 D6 -1.07358 0.00019 -0.00301 -0.00135 -0.00437 -1.07794 D7 2.19911 0.00384 -0.00000 0.00000 -0.00000 2.19911 D8 -0.90862 0.00062 0.00339 -0.00067 0.00271 -0.90591 D9 -1.90359 0.00260 0.00881 0.00103 0.00985 -1.89374 D10 1.27186 -0.00062 0.01220 0.00036 0.01256 1.28443 D11 -1.04006 -0.00019 0.00029 0.00182 0.00211 -1.03794 D12 1.05750 -0.00018 0.00048 0.00198 0.00247 1.05996 D13 -3.10033 -0.00021 0.00056 0.00150 0.00207 -3.09827 D14 3.08765 0.00019 -0.00892 0.00130 -0.00763 3.08003 D15 -1.09798 0.00020 -0.00872 0.00146 -0.00727 -1.10525 D16 1.02738 0.00017 -0.00864 0.00098 -0.00767 1.01971 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.017661 0.001800 NO RMS Displacement 0.004665 0.001200 NO Predicted change in Energy=-3.150681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045436 -0.036861 0.033721 2 7 0 0.055334 0.457662 1.407825 3 6 0 1.143859 -0.178800 2.084574 4 8 0 2.029208 0.403296 2.638789 5 1 0 -0.848955 0.500404 -0.471360 6 1 0 0.884100 0.165405 -0.499367 7 1 0 -0.261951 -1.117003 -0.027687 8 1 0 1.136821 -1.292917 2.032673 9 6 0 -1.191117 0.294675 2.162711 10 1 0 -1.982881 0.843685 1.651388 11 1 0 -1.507031 -0.757621 2.256763 12 1 0 -1.072637 0.718074 3.160392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463854 0.000000 3 C 2.374988 1.431070 0.000000 4 O 3.359206 2.326888 1.195756 0.000000 5 H 1.090597 2.085881 3.311408 4.238664 0.000000 6 H 1.090473 2.099916 2.619676 3.349013 1.765358 7 H 1.103339 2.154283 2.705212 3.830249 1.776915 8 H 2.640307 2.150483 1.115347 2.010191 3.664626 9 C 2.440307 1.466308 2.383779 3.257137 2.664156 10 H 2.673182 2.088698 3.318077 4.155209 2.430985 11 H 2.756387 2.153739 2.718805 3.741478 3.075442 12 H 3.376557 2.100387 2.621950 3.161106 3.645138 6 7 8 9 10 6 H 0.000000 7 H 1.783392 0.000000 8 H 2.932882 2.496516 0.000000 9 C 3.377853 2.766591 2.820754 0.000000 10 H 3.647656 3.102449 3.800393 1.090758 0.000000 11 H 3.763740 2.626422 2.706790 1.102712 1.776821 12 H 4.186657 3.766771 3.193358 1.090262 1.766753 11 12 11 H 0.000000 12 H 1.784073 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4531020 4.0556074 3.0263873 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.3327542151 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.06D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000134 -0.003379 0.000944 Rot= 1.000000 0.000314 0.000230 -0.000393 Ang= 0.06 deg. 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) = -248.560745130 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001624710 -0.001905327 0.000799215 2 7 0.001276010 0.002496063 0.000436987 3 6 0.002314178 -0.000624756 -0.004328048 4 8 -0.001952218 -0.000009445 0.003122986 5 1 0.000003290 -0.000000041 -0.000004950 6 1 -0.000000226 0.000000926 -0.000004701 7 1 0.000002232 -0.000000065 -0.000003453 8 1 -0.000010713 0.000003413 -0.000004482 9 6 0.000003883 0.000046652 -0.000007698 10 1 -0.000008076 -0.000001285 0.000001119 11 1 -0.000000016 -0.000003877 -0.000006474 12 1 -0.000003633 -0.000002258 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004328048 RMS 0.001213384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004142467 RMS 0.000793932 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 22 out of 61 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= -3.57D-06 DEPred=-3.15D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 1.1001D+00 7.7116D-02 Trust test= 1.13D+00 RLast= 2.57D-02 DXMaxT set to 6.54D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00295 0.00393 0.00823 0.04404 0.06618 Eigenvalues --- 0.07171 0.07478 0.07880 0.12277 0.13241 Eigenvalues --- 0.14345 0.14949 0.16075 0.16348 0.16588 Eigenvalues --- 0.18626 0.18918 0.23728 0.30600 0.31983 Eigenvalues --- 0.32423 0.33848 0.34430 0.34549 0.34953 Eigenvalues --- 0.35190 0.35772 0.41879 0.878371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.24111931D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07051 -0.02077 -0.04974 Iteration 1 RMS(Cart)= 0.00084266 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000353 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76628 0.00002 -0.00012 0.00001 -0.00011 2.76618 R2 2.06093 0.00000 0.00000 0.00001 0.00001 2.06094 R3 2.06070 0.00000 -0.00001 0.00001 -0.00000 2.06069 R4 2.08501 0.00000 -0.00003 0.00003 0.00001 2.08502 R5 2.70433 -0.00002 -0.00027 -0.00000 -0.00027 2.70406 R6 2.77092 -0.00001 -0.00015 -0.00007 -0.00022 2.77070 R7 2.25965 -0.00000 0.00007 -0.00003 0.00004 2.25969 R8 2.10770 -0.00000 0.00000 -0.00001 -0.00001 2.10769 R9 2.06123 0.00000 0.00001 0.00001 0.00002 2.06125 R10 2.08382 0.00000 0.00000 0.00002 0.00002 2.08384 R11 2.06030 -0.00000 0.00000 -0.00000 0.00000 2.06030 A1 1.89550 0.00000 -0.00005 0.00007 0.00001 1.89551 A2 1.91511 0.00000 -0.00005 0.00006 0.00001 1.91511 A3 1.97847 0.00000 0.00010 -0.00000 0.00010 1.97857 A4 1.88626 -0.00001 -0.00005 -0.00003 -0.00007 1.88619 A5 1.88801 -0.00000 -0.00002 -0.00002 -0.00003 1.88798 A6 1.89827 -0.00000 0.00006 -0.00008 -0.00002 1.89825 A7 1.92412 0.00022 0.00061 -0.00017 0.00042 1.92454 A8 1.96838 -0.00138 0.00062 -0.00004 0.00057 1.96895 A9 1.93232 0.00026 0.00064 0.00023 0.00086 1.93317 A10 2.17227 0.00004 0.00004 -0.00005 -0.00001 2.17226 A11 2.00143 0.00002 0.00012 -0.00007 0.00005 2.00148 A12 2.10890 0.00005 -0.00017 0.00012 -0.00005 2.10885 A13 1.89627 0.00001 0.00009 -0.00000 0.00008 1.89636 A14 1.97525 -0.00001 0.00008 -0.00006 0.00002 1.97526 A15 1.91300 0.00001 -0.00002 0.00005 0.00003 1.91303 A16 1.88845 -0.00000 -0.00005 -0.00000 -0.00006 1.88840 A17 1.88850 -0.00000 -0.00005 0.00002 -0.00004 1.88846 A18 1.90041 0.00000 -0.00004 0.00000 -0.00004 1.90037 D1 -3.09254 -0.00025 0.00108 -0.00002 0.00107 -3.09148 D2 1.02093 0.00025 -0.00063 -0.00016 -0.00080 1.02013 D3 -1.03417 -0.00025 0.00097 0.00002 0.00099 -1.03319 D4 3.07929 0.00025 -0.00075 -0.00012 -0.00087 3.07842 D5 1.09177 -0.00025 0.00107 -0.00004 0.00103 1.09281 D6 -1.07794 0.00025 -0.00064 -0.00018 -0.00083 -1.07877 D7 2.19911 0.00414 -0.00000 0.00000 0.00000 2.19911 D8 -0.90591 0.00071 0.00057 -0.00014 0.00042 -0.90548 D9 -1.89374 0.00272 0.00167 -0.00001 0.00166 -1.89207 D10 1.28443 -0.00071 0.00224 -0.00015 0.00209 1.28651 D11 -1.03794 -0.00026 0.00018 -0.00010 0.00008 -1.03786 D12 1.05996 -0.00027 0.00023 -0.00015 0.00008 1.06004 D13 -3.09827 -0.00027 0.00021 -0.00015 0.00006 -3.09821 D14 3.08003 0.00027 -0.00153 -0.00002 -0.00155 3.07848 D15 -1.10525 0.00026 -0.00148 -0.00007 -0.00155 -1.10680 D16 1.01971 0.00026 -0.00150 -0.00007 -0.00157 1.01814 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003068 0.001800 NO RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-1.034740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045463 -0.037210 0.033671 2 7 0 0.055097 0.456638 1.407973 3 6 0 1.144069 -0.178849 2.084620 4 8 0 2.028760 0.404010 2.639128 5 1 0 -0.848825 0.500375 -0.471325 6 1 0 0.884166 0.165266 -0.499173 7 1 0 -0.262056 -1.117303 -0.028393 8 1 0 1.138445 -1.292939 2.032069 9 6 0 -1.191380 0.294768 2.162831 10 1 0 -1.982691 0.844631 1.651702 11 1 0 -1.508351 -0.757235 2.256724 12 1 0 -1.072456 0.717848 3.160595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463798 0.000000 3 C 2.375171 1.430927 0.000000 4 O 3.359387 2.326769 1.195777 0.000000 5 H 1.090601 2.085845 3.311468 4.238478 0.000000 6 H 1.090472 2.099871 2.619533 3.349034 1.765313 7 H 1.103343 2.154304 2.706050 3.831175 1.776899 8 H 2.640471 2.150385 1.115343 2.010178 3.664996 9 C 2.440626 1.466191 2.384271 3.257007 2.664282 10 H 2.673671 2.088666 3.318366 4.154623 2.431339 11 H 2.756890 2.153656 2.720199 3.742443 3.075518 12 H 3.376756 2.100307 2.621978 3.160374 3.645292 6 7 8 9 10 6 H 0.000000 7 H 1.783380 0.000000 8 H 2.932270 2.497550 0.000000 9 C 3.378006 2.767499 2.822409 0.000000 10 H 3.647830 3.103625 3.802022 1.090768 0.000000 11 H 3.764321 2.627672 2.709793 1.102723 1.776801 12 H 4.186600 3.767515 3.194513 1.090263 1.766737 11 12 11 H 0.000000 12 H 1.784056 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4516498 4.0556293 3.0260429 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.3298266913 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.06D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000022 -0.000599 0.000185 Rot= 1.000000 0.000063 0.000028 -0.000076 Ang= 0.01 deg. 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) = -248.560745239 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001643389 -0.001936762 0.000819630 2 7 0.001292130 0.002608519 0.000392307 3 6 0.002325730 -0.000666091 -0.004356212 4 8 -0.001969649 -0.000012656 0.003154574 5 1 0.000001936 0.000000640 -0.000001079 6 1 0.000001936 -0.000000518 -0.000002528 7 1 0.000001908 -0.000001568 -0.000000157 8 1 -0.000001929 0.000002613 -0.000002361 9 6 -0.000006778 0.000005952 0.000001255 10 1 -0.000001840 -0.000000038 -0.000000619 11 1 0.000000776 -0.000000061 -0.000002701 12 1 -0.000000832 -0.000000030 -0.000002109 ------------------------------------------------------------------- Cartesian Forces: Max 0.004356212 RMS 0.001229407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004190542 RMS 0.000803155 Search for a local minimum. Step number 5 out of a maximum of 55 on scan point 22 out of 61 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 5 DE= -1.09D-07 DEPred=-1.03D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.61D-03 DXMaxT set to 6.54D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00297 0.00389 0.00769 0.04285 0.06613 Eigenvalues --- 0.07174 0.07478 0.07880 0.12236 0.13222 Eigenvalues --- 0.14272 0.14987 0.16067 0.16285 0.16481 Eigenvalues --- 0.18436 0.18938 0.23784 0.30639 0.31961 Eigenvalues --- 0.32407 0.33849 0.34419 0.34548 0.34956 Eigenvalues --- 0.35197 0.35753 0.42002 0.878601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.08488608D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.19411 -0.19411 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017409 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76618 0.00000 -0.00002 -0.00001 -0.00003 2.76615 R2 2.06094 -0.00000 0.00000 -0.00000 0.00000 2.06094 R3 2.06069 0.00000 -0.00000 0.00001 0.00001 2.06070 R4 2.08502 0.00000 0.00000 0.00000 0.00001 2.08502 R5 2.70406 0.00000 -0.00005 0.00001 -0.00004 2.70402 R6 2.77070 0.00000 -0.00004 0.00002 -0.00003 2.77067 R7 2.25969 -0.00000 0.00001 -0.00000 0.00001 2.25970 R8 2.10769 -0.00000 -0.00000 -0.00001 -0.00001 2.10768 R9 2.06125 0.00000 0.00000 0.00000 0.00000 2.06126 R10 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 R11 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06029 A1 1.89551 0.00000 0.00000 0.00001 0.00001 1.89552 A2 1.91511 0.00000 0.00000 0.00001 0.00001 1.91513 A3 1.97857 -0.00000 0.00002 -0.00001 0.00001 1.97857 A4 1.88619 -0.00000 -0.00001 -0.00001 -0.00002 1.88616 A5 1.88798 0.00000 -0.00001 0.00001 0.00000 1.88798 A6 1.89825 -0.00000 -0.00000 -0.00001 -0.00002 1.89823 A7 1.92454 0.00023 0.00008 -0.00002 0.00006 1.92460 A8 1.96895 -0.00139 0.00011 -0.00001 0.00010 1.96905 A9 1.93317 0.00024 0.00017 0.00003 0.00020 1.93337 A10 2.17226 0.00004 -0.00000 -0.00001 -0.00001 2.17225 A11 2.00148 0.00003 0.00001 -0.00001 0.00000 2.00148 A12 2.10885 0.00004 -0.00001 0.00001 0.00000 2.10885 A13 1.89636 0.00000 0.00002 -0.00000 0.00002 1.89637 A14 1.97526 -0.00000 0.00000 -0.00001 -0.00001 1.97526 A15 1.91303 -0.00000 0.00001 -0.00001 -0.00000 1.91302 A16 1.88840 -0.00000 -0.00001 0.00000 -0.00001 1.88839 A17 1.88846 -0.00000 -0.00001 0.00000 -0.00001 1.88846 A18 1.90037 0.00000 -0.00001 0.00002 0.00001 1.90037 D1 -3.09148 -0.00027 0.00021 0.00006 0.00027 -3.09121 D2 1.02013 0.00027 -0.00015 0.00004 -0.00011 1.02002 D3 -1.03319 -0.00027 0.00019 0.00007 0.00026 -1.03293 D4 3.07842 0.00027 -0.00017 0.00005 -0.00012 3.07830 D5 1.09281 -0.00027 0.00020 0.00005 0.00025 1.09306 D6 -1.07877 0.00027 -0.00016 0.00003 -0.00013 -1.07890 D7 2.19911 0.00419 0.00000 0.00000 0.00000 2.19912 D8 -0.90548 0.00073 0.00008 0.00006 0.00014 -0.90535 D9 -1.89207 0.00274 0.00032 -0.00000 0.00032 -1.89176 D10 1.28651 -0.00073 0.00040 0.00005 0.00046 1.28697 D11 -1.03786 -0.00027 0.00002 0.00004 0.00005 -1.03781 D12 1.06004 -0.00027 0.00002 0.00004 0.00005 1.06009 D13 -3.09821 -0.00027 0.00001 0.00004 0.00006 -3.09815 D14 3.07848 0.00027 -0.00030 0.00005 -0.00025 3.07823 D15 -1.10680 0.00027 -0.00030 0.00005 -0.00026 -1.10705 D16 1.01814 0.00027 -0.00030 0.00005 -0.00025 1.01789 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.182907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4638 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,7) 1.1033 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4309 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4662 -DE/DX = 0.0 ! ! R7 R(3,4) 1.1958 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1153 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1027 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.6048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7279 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.3635 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.0704 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.1731 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.7615 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.268 -DE/DX = 0.0002 ! ! A8 A(1,2,9) 112.8124 -DE/DX = -0.0014 ! ! A9 A(3,2,9) 110.7627 -DE/DX = 0.0002 ! ! A10 A(2,3,4) 124.4614 -DE/DX = 0.0 ! ! A11 A(2,3,8) 114.6763 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.828 -DE/DX = 0.0 ! ! A13 A(2,9,10) 108.6534 -DE/DX = 0.0 ! ! A14 A(2,9,11) 113.1743 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.6084 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.1972 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.201 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8829 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.1285 -DE/DX = -0.0003 ! ! D2 D(5,1,2,9) 58.4493 -DE/DX = 0.0003 ! ! D3 D(6,1,2,3) -59.1972 -DE/DX = -0.0003 ! ! D4 D(6,1,2,9) 176.3806 -DE/DX = 0.0003 ! ! D5 D(7,1,2,3) 62.6134 -DE/DX = -0.0003 ! ! D6 D(7,1,2,9) -61.8089 -DE/DX = 0.0003 ! ! D7 D(1,2,3,4) 126.0 -DE/DX = 0.0042 ! ! D8 D(1,2,3,8) -51.8804 -DE/DX = 0.0007 ! ! D9 D(9,2,3,4) -108.4079 -DE/DX = 0.0027 ! ! D10 D(9,2,3,8) 73.7117 -DE/DX = -0.0007 ! ! D11 D(1,2,9,10) -59.4653 -DE/DX = -0.0003 ! ! D12 D(1,2,9,11) 60.7359 -DE/DX = -0.0003 ! ! D13 D(1,2,9,12) -177.5142 -DE/DX = -0.0003 ! ! D14 D(3,2,9,10) 176.384 -DE/DX = 0.0003 ! ! D15 D(3,2,9,11) -63.4149 -DE/DX = 0.0003 ! ! D16 D(3,2,9,12) 58.3351 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01681042 RMS(Int)= 0.00980992 Iteration 2 RMS(Cart)= 0.00029926 RMS(Int)= 0.00980580 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00980580 Iteration 1 RMS(Cart)= 0.00662045 RMS(Int)= 0.00386435 Iteration 2 RMS(Cart)= 0.00260849 RMS(Int)= 0.00430061 Iteration 3 RMS(Cart)= 0.00102737 RMS(Int)= 0.00467518 Iteration 4 RMS(Cart)= 0.00040458 RMS(Int)= 0.00484616 Iteration 5 RMS(Cart)= 0.00015932 RMS(Int)= 0.00491666 Iteration 6 RMS(Cart)= 0.00006274 RMS(Int)= 0.00494489 Iteration 7 RMS(Cart)= 0.00002471 RMS(Int)= 0.00495607 Iteration 8 RMS(Cart)= 0.00000973 RMS(Int)= 0.00496049 Iteration 9 RMS(Cart)= 0.00000383 RMS(Int)= 0.00496223 Iteration 10 RMS(Cart)= 0.00000151 RMS(Int)= 0.00496291 Iteration 11 RMS(Cart)= 0.00000059 RMS(Int)= 0.00496318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058870 -0.037886 0.038528 2 7 0 0.073742 0.467619 1.405871 3 6 0 1.163302 -0.173584 2.076102 4 8 0 2.007849 0.401480 2.697672 5 1 0 -0.867270 0.502480 -0.455348 6 1 0 0.861701 0.151030 -0.514683 7 1 0 -0.286502 -1.116455 -0.009087 8 1 0 1.151947 -1.287589 2.022765 9 6 0 -1.178205 0.295076 2.149209 10 1 0 -1.967538 0.845614 1.635747 11 1 0 -1.491665 -0.758868 2.232572 12 1 0 -1.069176 0.711084 3.151072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463813 0.000000 3 C 2.379880 1.430906 0.000000 4 O 3.396383 2.326778 1.195954 0.000000 5 H 1.090605 2.085870 3.314895 4.268261 0.000000 6 H 1.090497 2.099913 2.628403 3.419884 1.765327 7 H 1.103356 2.154338 2.709050 3.859368 1.776906 8 H 2.639134 2.150312 1.115340 2.010230 3.663691 9 C 2.412208 1.466183 2.389068 3.234668 2.631239 10 H 2.640965 2.088671 3.321873 4.138676 2.387679 11 H 2.717820 2.153649 2.723213 3.716089 3.034104 12 H 3.357023 2.100301 2.630999 3.125621 3.618086 6 7 8 9 10 6 H 0.000000 7 H 1.783400 0.000000 8 H 2.931298 2.495364 0.000000 9 C 3.358316 2.728699 2.819650 0.000000 10 H 3.620966 3.062855 3.798885 1.090771 0.000000 11 H 3.730101 2.570082 2.704117 1.102726 1.776800 12 H 4.180874 3.733508 3.193925 1.090265 1.766737 11 12 11 H 0.000000 12 H 1.784067 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6207877 4.0196651 3.0247327 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4250527127 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.07D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.026665 0.011041 0.009527 Rot= 0.999992 -0.001229 0.003894 0.000072 Ang= -0.47 deg. 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) = -248.561062013 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001143356 -0.001439237 -0.000993912 2 7 0.000089387 0.000627250 -0.004155560 3 6 -0.003672106 -0.001040640 0.004300687 4 8 -0.000708923 0.000213486 0.000265382 5 1 0.000189954 -0.000036461 -0.000016783 6 1 -0.000043419 -0.000181459 -0.000437761 7 1 0.000031220 0.000139398 0.000173781 8 1 0.002052668 0.000268726 -0.003321557 9 6 0.000650585 0.001495407 0.004246950 10 1 0.000287546 0.000013544 -0.000094403 11 1 0.000303099 0.000057679 -0.000159377 12 1 -0.000323368 -0.000117693 0.000192554 ------------------------------------------------------------------- Cartesian Forces: Max 0.004300687 RMS 0.001602217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004880015 RMS 0.001209017 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00297 0.00390 0.00759 0.04273 0.06612 Eigenvalues --- 0.07175 0.07478 0.07880 0.12220 0.13223 Eigenvalues --- 0.14175 0.14982 0.16068 0.16275 0.16459 Eigenvalues --- 0.18430 0.18934 0.23786 0.30615 0.31962 Eigenvalues --- 0.32402 0.33848 0.34415 0.34547 0.34954 Eigenvalues --- 0.35196 0.35753 0.42001 0.878611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61933381D-03 EMin= 2.97025737D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06000400 RMS(Int)= 0.00633424 Iteration 2 RMS(Cart)= 0.00777568 RMS(Int)= 0.00092911 Iteration 3 RMS(Cart)= 0.00009081 RMS(Int)= 0.00092484 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00092484 Iteration 1 RMS(Cart)= 0.00006595 RMS(Int)= 0.00003982 Iteration 2 RMS(Cart)= 0.00002637 RMS(Int)= 0.00004434 Iteration 3 RMS(Cart)= 0.00001055 RMS(Int)= 0.00004828 Iteration 4 RMS(Cart)= 0.00000422 RMS(Int)= 0.00005011 Iteration 5 RMS(Cart)= 0.00000169 RMS(Int)= 0.00005088 Iteration 6 RMS(Cart)= 0.00000067 RMS(Int)= 0.00005119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76620 0.00160 0.00000 -0.00789 -0.00789 2.75831 R2 2.06095 -0.00015 0.00000 0.00003 0.00003 2.06098 R3 2.06074 0.00015 0.00000 -0.00006 -0.00006 2.06068 R4 2.08504 -0.00015 0.00000 0.00012 0.00012 2.08517 R5 2.70402 -0.00094 0.00000 -0.01154 -0.01154 2.69249 R6 2.77069 0.00117 0.00000 -0.00449 -0.00449 2.76619 R7 2.26003 -0.00026 0.00000 0.00258 0.00258 2.26260 R8 2.10769 -0.00013 0.00000 -0.00121 -0.00121 2.10648 R9 2.06126 -0.00016 0.00000 0.00059 0.00059 2.06185 R10 2.08385 -0.00015 0.00000 -0.00067 -0.00067 2.08318 R11 2.06030 0.00010 0.00000 -0.00054 -0.00054 2.05976 A1 1.89552 0.00004 0.00000 0.00022 0.00021 1.89574 A2 1.91513 0.00071 0.00000 -0.00002 -0.00002 1.91511 A3 1.97858 -0.00040 0.00000 0.00373 0.00372 1.98230 A4 1.88617 -0.00027 0.00000 -0.00265 -0.00265 1.88352 A5 1.88796 0.00007 0.00000 -0.00055 -0.00056 1.88741 A6 1.89823 -0.00016 0.00000 -0.00102 -0.00102 1.89721 A7 1.93025 -0.00117 0.00000 0.01404 0.01111 1.94136 A8 1.93433 0.00377 0.00000 0.06411 0.06269 1.99702 A9 1.93904 -0.00244 0.00000 0.02616 0.02368 1.96273 A10 2.17205 -0.00057 0.00000 0.00047 -0.00199 2.17006 A11 2.00140 0.00029 0.00000 0.00578 0.00332 2.00472 A12 2.10867 0.00042 0.00000 -0.00065 -0.00313 2.10554 A13 1.89637 -0.00038 0.00000 0.00283 0.00283 1.89921 A14 1.97526 -0.00053 0.00000 -0.00003 -0.00003 1.97523 A15 1.91302 0.00072 0.00000 -0.00185 -0.00185 1.91118 A16 1.88839 0.00030 0.00000 -0.00103 -0.00103 1.88736 A17 1.88846 -0.00003 0.00000 -0.00050 -0.00050 1.88796 A18 1.90038 -0.00006 0.00000 0.00056 0.00056 1.90094 D1 -3.09797 -0.00069 0.00000 0.05532 0.05567 -3.04230 D2 1.02676 0.00061 0.00000 -0.03332 -0.03367 0.99309 D3 -1.03969 -0.00058 0.00000 0.05224 0.05259 -0.98710 D4 3.08505 0.00071 0.00000 -0.03641 -0.03676 3.04829 D5 1.08631 -0.00055 0.00000 0.05348 0.05383 1.14014 D6 -1.07214 0.00074 0.00000 -0.03516 -0.03551 -1.10765 D7 2.30383 -0.00058 0.00000 0.00000 0.00000 2.30384 D8 -0.88705 0.00259 0.00000 0.13018 0.13036 -0.75670 D9 -1.82362 0.00171 0.00000 0.11076 0.11023 -1.71339 D10 1.26868 0.00488 0.00000 0.24094 0.24058 1.50926 D11 -1.04468 -0.00017 0.00000 0.02033 0.02099 -1.02369 D12 1.05322 -0.00040 0.00000 0.02098 0.02163 1.07485 D13 -3.10502 -0.00032 0.00000 0.02034 0.02099 -3.08402 D14 3.08511 0.00038 0.00000 -0.06198 -0.06264 3.02247 D15 -1.10017 0.00015 0.00000 -0.06134 -0.06199 -1.16217 D16 1.02477 0.00022 0.00000 -0.06198 -0.06263 0.96214 Item Value Threshold Converged? Maximum Force 0.004778 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.226379 0.001800 NO RMS Displacement 0.065998 0.001200 NO Predicted change in Energy=-9.012797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050751 -0.061613 0.031996 2 7 0 0.044678 0.411564 1.409505 3 6 0 1.148115 -0.185414 2.084862 4 8 0 1.951278 0.421072 2.733457 5 1 0 -0.841526 0.494265 -0.473110 6 1 0 0.885355 0.136643 -0.490987 7 1 0 -0.280886 -1.137641 -0.050116 8 1 0 1.271741 -1.278586 1.905296 9 6 0 -1.200242 0.308182 2.172534 10 1 0 -1.973843 0.885315 1.663686 11 1 0 -1.559346 -0.728678 2.278317 12 1 0 -1.055259 0.734891 3.164981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459635 0.000000 3 C 2.380517 1.424802 0.000000 4 O 3.396910 2.321220 1.197319 0.000000 5 H 1.090623 2.082411 3.311171 4.252903 0.000000 6 H 1.090464 2.096232 2.609169 3.407951 1.763613 7 H 1.103422 2.153259 2.739874 3.893639 1.776614 8 H 2.596009 2.146649 1.114699 2.009094 3.642213 9 C 2.457637 1.463806 2.401271 3.203038 2.676329 10 H 2.693950 2.088893 3.327231 4.094692 2.449685 11 H 2.786896 2.151251 2.768195 3.722036 3.095352 12 H 3.385122 2.096688 2.620777 3.053515 3.652299 6 7 8 9 10 6 H 0.000000 7 H 1.782774 0.000000 8 H 2.809687 2.500831 0.000000 9 C 3.387253 2.806385 2.949568 0.000000 10 H 3.657614 3.145723 3.908281 1.091085 0.000000 11 H 3.793994 2.687622 2.908023 1.102372 1.776105 12 H 4.182103 3.800379 3.325030 1.089978 1.766440 11 12 11 H 0.000000 12 H 1.783903 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3895061 4.0781057 3.0143767 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.2959254880 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.25D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.006926 -0.033559 0.015671 Rot= 0.999986 0.002702 0.004187 -0.001933 Ang= 0.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.561983119 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003395043 -0.003809522 0.000979827 2 7 0.002441113 0.002211766 0.001692571 3 6 0.005335018 0.000925634 -0.009267591 4 8 -0.003646432 -0.000774547 0.007051232 5 1 -0.000038743 0.000000626 -0.000063227 6 1 -0.000056992 -0.000040073 0.000041784 7 1 -0.000046256 0.000137894 -0.000072833 8 1 -0.000137468 0.000230129 -0.000109796 9 6 -0.000705343 0.000905828 -0.000266463 10 1 -0.000002598 0.000076774 0.000098684 11 1 0.000183222 0.000187634 -0.000101569 12 1 0.000069522 -0.000052142 0.000017380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009267591 RMS 0.002478532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008655465 RMS 0.001699511 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.21D-04 DEPred=-9.01D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 1.1001D+00 1.0282D+00 Trust test= 1.02D+00 RLast= 3.43D-01 DXMaxT set to 1.03D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00373 0.00613 0.05133 0.06629 Eigenvalues --- 0.07158 0.07468 0.07878 0.12281 0.13222 Eigenvalues --- 0.14470 0.15059 0.16074 0.16344 0.16660 Eigenvalues --- 0.18764 0.19189 0.24076 0.30663 0.31883 Eigenvalues --- 0.32456 0.33859 0.34424 0.34553 0.34954 Eigenvalues --- 0.35192 0.35701 0.42088 0.880541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.24832555D-04 EMin= 2.89435817D-03 Quartic linear search produced a step of 0.28128. Iteration 1 RMS(Cart)= 0.05154213 RMS(Int)= 0.00215516 Iteration 2 RMS(Cart)= 0.00248910 RMS(Int)= 0.00089451 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00089451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089451 Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000585 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75831 0.00060 -0.00222 -0.00446 -0.00668 2.75163 R2 2.06098 0.00006 0.00001 0.00043 0.00044 2.06142 R3 2.06068 -0.00008 -0.00002 -0.00028 -0.00029 2.06038 R4 2.08517 -0.00012 0.00003 -0.00012 -0.00009 2.08508 R5 2.69249 -0.00006 -0.00324 -0.01082 -0.01407 2.67842 R6 2.76619 0.00018 -0.00126 -0.00806 -0.00932 2.75687 R7 2.26260 0.00098 0.00073 0.00315 0.00387 2.26648 R8 2.10648 -0.00022 -0.00034 -0.00098 -0.00132 2.10516 R9 2.06185 -0.00000 0.00017 0.00043 0.00060 2.06245 R10 2.08318 -0.00025 -0.00019 -0.00059 -0.00078 2.08241 R11 2.05976 0.00000 -0.00015 0.00001 -0.00015 2.05961 A1 1.89574 0.00004 0.00006 -0.00052 -0.00046 1.89527 A2 1.91511 -0.00002 -0.00000 -0.00008 -0.00009 1.91502 A3 1.98230 0.00011 0.00105 0.00364 0.00468 1.98699 A4 1.88352 -0.00001 -0.00075 -0.00176 -0.00251 1.88100 A5 1.88741 -0.00009 -0.00016 -0.00122 -0.00138 1.88603 A6 1.89721 -0.00003 -0.00029 -0.00034 -0.00063 1.89658 A7 1.94136 0.00077 0.00312 0.01983 0.01926 1.96062 A8 1.99702 -0.00307 0.01763 0.01681 0.03156 2.02859 A9 1.96273 0.00120 0.00666 0.03663 0.04036 2.00309 A10 2.17006 0.00083 -0.00056 0.00083 -0.00070 2.16936 A11 2.00472 -0.00034 0.00093 0.00345 0.00341 2.00813 A12 2.10554 0.00003 -0.00088 -0.00485 -0.00671 2.09883 A13 1.89921 0.00015 0.00080 0.00260 0.00340 1.90261 A14 1.97523 -0.00021 -0.00001 0.00105 0.00103 1.97626 A15 1.91118 -0.00007 -0.00052 -0.00121 -0.00172 1.90945 A16 1.88736 0.00008 -0.00029 0.00062 0.00032 1.88768 A17 1.88796 -0.00001 -0.00014 -0.00202 -0.00215 1.88581 A18 1.90094 0.00007 0.00016 -0.00116 -0.00101 1.89993 D1 -3.04230 -0.00012 0.01566 0.05997 0.07572 -2.96658 D2 0.99309 0.00017 -0.00947 -0.02345 -0.03302 0.96007 D3 -0.98710 -0.00012 0.01479 0.05749 0.07238 -0.91472 D4 3.04829 0.00016 -0.01034 -0.02593 -0.03636 3.01193 D5 1.14014 -0.00010 0.01514 0.05952 0.07476 1.21491 D6 -1.10765 0.00019 -0.00999 -0.02390 -0.03398 -1.14163 D7 2.30384 0.00866 0.00000 0.00000 -0.00000 2.30383 D8 -0.75670 0.00132 0.03667 0.00823 0.04475 -0.71195 D9 -1.71339 0.00612 0.03101 0.07139 0.10259 -1.61080 D10 1.50926 -0.00122 0.06767 0.07962 0.14734 1.65660 D11 -1.02369 -0.00035 0.00590 -0.00328 0.00328 -1.02041 D12 1.07485 -0.00028 0.00608 -0.00002 0.00673 1.08158 D13 -3.08402 -0.00038 0.00591 -0.00167 0.00489 -3.07913 D14 3.02247 0.00020 -0.01762 -0.07910 -0.09738 2.92509 D15 -1.16217 0.00026 -0.01744 -0.07585 -0.09394 -1.25610 D16 0.96214 0.00017 -0.01762 -0.07750 -0.09577 0.86637 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.191272 0.001800 NO RMS Displacement 0.051413 0.001200 NO Predicted change in Energy=-1.572703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053183 -0.083738 0.030591 2 7 0 0.027865 0.352587 1.417412 3 6 0 1.154202 -0.187613 2.087081 4 8 0 1.916348 0.455011 2.753905 5 1 0 -0.825761 0.499105 -0.472787 6 1 0 0.893546 0.113289 -0.473052 7 1 0 -0.299978 -1.152709 -0.087020 8 1 0 1.372958 -1.255303 1.856463 9 6 0 -1.214962 0.310562 2.180249 10 1 0 -1.958378 0.936424 1.683469 11 1 0 -1.631051 -0.705165 2.277652 12 1 0 -1.042292 0.717550 3.176456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456097 0.000000 3 C 2.386989 1.417359 0.000000 4 O 3.403783 2.315831 1.199369 0.000000 5 H 1.090858 2.079181 3.308286 4.234695 0.000000 6 H 1.090309 2.092970 2.590901 3.402374 1.762065 7 H 1.103377 2.153303 2.787968 3.945594 1.775881 8 H 2.596199 2.141810 1.114002 2.006451 3.652084 9 C 2.475123 1.458872 2.422766 3.186699 2.688052 10 H 2.720754 2.087298 3.333844 4.048591 2.474572 11 H 2.815160 2.147291 2.839333 3.762561 3.108645 12 H 3.393651 2.091093 2.613550 3.000171 3.662182 6 7 8 9 10 6 H 0.000000 7 H 1.782210 0.000000 8 H 2.743997 2.566391 0.000000 9 C 3.394810 2.849363 3.042056 0.000000 10 H 3.669007 3.201468 3.991415 1.091403 0.000000 11 H 3.822282 2.750223 3.082876 1.101961 1.776235 12 H 4.175107 3.833950 3.386438 1.089900 1.765256 11 12 11 H 0.000000 12 H 1.782864 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3061259 4.0954904 3.0012160 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.2279722105 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.43D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.004650 -0.035807 0.010786 Rot= 0.999985 0.003364 0.001948 -0.003941 Ang= 0.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.562345444 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004730943 -0.005474249 0.001082805 2 7 0.003328531 0.002990978 0.002202926 3 6 0.008561935 0.002268367 -0.012939258 4 8 -0.005235271 -0.001755118 0.010063625 5 1 -0.000070702 0.000004094 -0.000077199 6 1 -0.000071711 -0.000061661 0.000019137 7 1 -0.000081519 0.000198694 -0.000017816 8 1 -0.000633252 0.000172893 0.000003226 9 6 -0.001269877 0.001496331 -0.000356897 10 1 -0.000214517 0.000030407 0.000167908 11 1 0.000344392 0.000165901 -0.000186125 12 1 0.000072933 -0.000036637 0.000037667 ------------------------------------------------------------------- Cartesian Forces: Max 0.012939258 RMS 0.003577638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012389869 RMS 0.002462250 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 23 out of 61 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 2 3 DE= -3.62D-04 DEPred=-1.57D-04 R= 2.30D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 1.7292D+00 8.7658D-01 Trust test= 2.30D+00 RLast= 2.92D-01 DXMaxT set to 1.03D+00 ITU= 1 1 0 Eigenvalues --- -0.00098 0.00261 0.00446 0.03258 0.06566 Eigenvalues --- 0.07120 0.07448 0.07844 0.12256 0.12761 Eigenvalues --- 0.13663 0.15150 0.15827 0.16224 0.16770 Eigenvalues --- 0.18308 0.19568 0.23146 0.30507 0.31416 Eigenvalues --- 0.32221 0.33854 0.34412 0.34553 0.34949 Eigenvalues --- 0.35106 0.35446 0.40861 0.869841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-2.31398945D-03 EMin=-9.83911797D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09774936 RMS(Int)= 0.05343384 Iteration 2 RMS(Cart)= 0.06147403 RMS(Int)= 0.00948112 Iteration 3 RMS(Cart)= 0.00355927 RMS(Int)= 0.00896056 Iteration 4 RMS(Cart)= 0.00000852 RMS(Int)= 0.00896056 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00896056 Iteration 1 RMS(Cart)= 0.00056832 RMS(Int)= 0.00042489 Iteration 2 RMS(Cart)= 0.00024517 RMS(Int)= 0.00047413 Iteration 3 RMS(Cart)= 0.00010575 RMS(Int)= 0.00052081 Iteration 4 RMS(Cart)= 0.00004561 RMS(Int)= 0.00054439 Iteration 5 RMS(Cart)= 0.00001967 RMS(Int)= 0.00055510 Iteration 6 RMS(Cart)= 0.00000848 RMS(Int)= 0.00055981 Iteration 7 RMS(Cart)= 0.00000366 RMS(Int)= 0.00056186 Iteration 8 RMS(Cart)= 0.00000158 RMS(Int)= 0.00056275 Iteration 9 RMS(Cart)= 0.00000068 RMS(Int)= 0.00056313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75163 0.00091 0.00000 -0.01067 -0.01067 2.74096 R2 2.06142 0.00009 0.00000 0.00057 0.00057 2.06199 R3 2.06038 -0.00008 0.00000 -0.00136 -0.00136 2.05903 R4 2.08508 -0.00017 0.00000 -0.00352 -0.00352 2.08155 R5 2.67842 0.00052 0.00000 -0.04512 -0.04512 2.63330 R6 2.75687 0.00069 0.00000 -0.02047 -0.02047 2.73640 R7 2.26648 0.00133 0.00000 0.01500 0.01501 2.28149 R8 2.10516 -0.00029 0.00000 -0.00488 -0.00488 2.10028 R9 2.06245 0.00009 0.00000 0.00326 0.00326 2.06572 R10 2.08241 -0.00030 0.00000 -0.00381 -0.00381 2.07860 R11 2.05961 0.00003 0.00000 0.00040 0.00040 2.06001 A1 1.89527 0.00004 0.00000 -0.00801 -0.00799 1.88728 A2 1.91502 0.00006 0.00000 0.00737 0.00734 1.92237 A3 1.98699 0.00002 0.00000 0.00765 0.00762 1.99461 A4 1.88100 -0.00002 0.00000 -0.00551 -0.00550 1.87550 A5 1.88603 -0.00010 0.00000 -0.00196 -0.00195 1.88408 A6 1.89658 -0.00001 0.00000 -0.00041 -0.00047 1.89611 A7 1.96062 0.00153 0.00000 0.10188 0.06712 2.02774 A8 2.02859 -0.00445 0.00000 0.08929 0.05345 2.08203 A9 2.00309 0.00156 0.00000 0.14207 0.11034 2.11343 A10 2.16936 0.00168 0.00000 0.02508 0.02490 2.19425 A11 2.00813 -0.00076 0.00000 -0.01880 -0.01898 1.98914 A12 2.09883 0.00027 0.00000 -0.01207 -0.01226 2.08657 A13 1.90261 0.00051 0.00000 0.03012 0.03015 1.93275 A14 1.97626 -0.00053 0.00000 -0.01972 -0.01973 1.95653 A15 1.90945 -0.00007 0.00000 -0.00277 -0.00288 1.90658 A16 1.88768 0.00003 0.00000 0.00132 0.00143 1.88911 A17 1.88581 -0.00008 0.00000 -0.00712 -0.00719 1.87862 A18 1.89993 0.00016 0.00000 -0.00146 -0.00161 1.89833 D1 -2.96658 -0.00033 0.00000 0.30167 0.29939 -2.66719 D2 0.96007 0.00034 0.00000 -0.12709 -0.12481 0.83526 D3 -0.91472 -0.00029 0.00000 0.29457 0.29225 -0.62247 D4 3.01193 0.00037 0.00000 -0.13420 -0.13194 2.87999 D5 1.21491 -0.00025 0.00000 0.30488 0.30263 1.51753 D6 -1.14163 0.00042 0.00000 -0.12388 -0.12157 -1.26320 D7 2.30383 0.01239 0.00000 0.00000 -0.00000 2.30383 D8 -0.71195 0.00145 0.00000 0.05397 0.05013 -0.66182 D9 -1.61080 0.00890 0.00000 0.39756 0.40522 -1.20559 D10 1.65660 -0.00204 0.00000 0.45153 0.45535 2.11195 D11 -1.02041 -0.00039 0.00000 0.16494 0.16713 -0.85328 D12 1.08158 -0.00035 0.00000 0.17485 0.17687 1.25845 D13 -3.07913 -0.00055 0.00000 0.15762 0.15977 -2.91936 D14 2.92509 0.00039 0.00000 -0.25571 -0.25776 2.66733 D15 -1.25610 0.00044 0.00000 -0.24580 -0.24802 -1.50412 D16 0.86637 0.00024 0.00000 -0.26304 -0.26513 0.60125 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.496537 0.001800 NO RMS Displacement 0.141811 0.001200 NO Predicted change in Energy=-2.148931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068631 -0.139732 0.026830 2 7 0 -0.008125 0.142412 1.448289 3 6 0 1.180246 -0.196422 2.092309 4 8 0 1.803268 0.515475 2.842406 5 1 0 -0.767248 0.563345 -0.429511 6 1 0 0.906569 0.025246 -0.430305 7 1 0 -0.404505 -1.159660 -0.218651 8 1 0 1.635714 -1.143484 1.730546 9 6 0 -1.240243 0.307678 2.190848 10 1 0 -1.911926 1.000317 1.677013 11 1 0 -1.770294 -0.645946 2.330602 12 1 0 -1.015510 0.730771 3.170045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450452 0.000000 3 C 2.414355 1.393482 0.000000 4 O 3.443947 2.316005 1.207311 0.000000 5 H 1.091160 2.068716 3.275599 4.161163 0.000000 6 H 1.089589 2.092727 2.547079 3.428561 1.758185 7 H 1.101511 2.152022 2.963073 4.129214 1.773356 8 H 2.610547 2.106039 1.111418 2.004109 3.654222 9 C 2.501165 1.448041 2.474388 3.119402 2.674952 10 H 2.724068 2.100660 3.341583 3.923758 2.436939 11 H 2.908484 2.122552 2.994085 3.792254 3.175958 12 H 3.396197 2.079768 2.615826 2.845910 3.611989 6 7 8 9 10 6 H 0.000000 7 H 1.779808 0.000000 8 H 2.562588 2.821724 0.000000 9 C 3.399855 2.942317 3.254056 0.000000 10 H 3.651775 3.245206 4.145418 1.093129 0.000000 11 H 3.903678 2.937342 3.494067 1.099947 1.776913 12 H 4.141819 3.928145 3.551616 1.090110 1.762204 11 12 11 H 0.000000 12 H 1.780369 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2022613 4.1217750 2.9664236 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.1207119220 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.53D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.002137 -0.104250 0.036591 Rot= 0.999907 0.006313 0.007715 -0.009280 Ang= 1.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.566153499 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005555263 -0.008812334 0.000474034 2 7 0.003134876 0.000268595 0.002364865 3 6 0.013378510 0.007915970 -0.017838875 4 8 -0.010487222 -0.005543005 0.014744960 5 1 -0.000086991 0.000160952 -0.000821891 6 1 0.000104295 -0.000334228 0.000244634 7 1 -0.000350732 0.000356807 0.000154847 8 1 -0.000372243 0.001138522 -0.001382758 9 6 -0.000560922 0.004787885 0.002806296 10 1 0.000880953 -0.000071237 -0.000494821 11 1 -0.000126732 0.000673058 -0.000471928 12 1 0.000041472 -0.000540985 0.000220637 ------------------------------------------------------------------- Cartesian Forces: Max 0.017838875 RMS 0.005477011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018195612 RMS 0.003810084 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.81D-03 DEPred=-2.15D-03 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 9.98D-01 DXNew= 1.7292D+00 2.9948D+00 Trust test= 1.77D+00 RLast= 9.98D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00384 0.00234 0.00525 0.02669 0.06521 Eigenvalues --- 0.07079 0.07397 0.07795 0.11857 0.12532 Eigenvalues --- 0.13716 0.15558 0.16136 0.16404 0.17118 Eigenvalues --- 0.17814 0.22460 0.24708 0.30715 0.32003 Eigenvalues --- 0.33146 0.33862 0.34483 0.34605 0.34942 Eigenvalues --- 0.35205 0.35769 0.40871 0.875321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.46778736D-03 EMin=-3.83525477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08487869 RMS(Int)= 0.05759514 Iteration 2 RMS(Cart)= 0.06165031 RMS(Int)= 0.00757033 Iteration 3 RMS(Cart)= 0.00373979 RMS(Int)= 0.00685045 Iteration 4 RMS(Cart)= 0.00000916 RMS(Int)= 0.00685044 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00685044 Iteration 1 RMS(Cart)= 0.00030890 RMS(Int)= 0.00024481 Iteration 2 RMS(Cart)= 0.00013588 RMS(Int)= 0.00027331 Iteration 3 RMS(Cart)= 0.00005977 RMS(Int)= 0.00030091 Iteration 4 RMS(Cart)= 0.00002629 RMS(Int)= 0.00031516 Iteration 5 RMS(Cart)= 0.00001156 RMS(Int)= 0.00032178 Iteration 6 RMS(Cart)= 0.00000509 RMS(Int)= 0.00032475 Iteration 7 RMS(Cart)= 0.00000224 RMS(Int)= 0.00032606 Iteration 8 RMS(Cart)= 0.00000098 RMS(Int)= 0.00032665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74096 0.00187 0.00000 -0.00113 -0.00113 2.73983 R2 2.06199 0.00050 0.00000 0.00138 0.00138 2.06338 R3 2.05903 -0.00006 0.00000 -0.00251 -0.00251 2.05652 R4 2.08155 -0.00026 0.00000 -0.00555 -0.00555 2.07601 R5 2.63330 -0.00077 0.00000 -0.05053 -0.05053 2.58277 R6 2.73640 0.00141 0.00000 -0.00809 -0.00809 2.72831 R7 2.28149 0.00048 0.00000 0.01545 0.01545 2.29694 R8 2.10028 -0.00067 0.00000 -0.00808 -0.00808 2.09219 R9 2.06572 -0.00035 0.00000 0.00070 0.00070 2.06641 R10 2.07860 -0.00058 0.00000 -0.00628 -0.00628 2.07232 R11 2.06001 -0.00000 0.00000 -0.00061 -0.00061 2.05940 A1 1.88728 0.00106 0.00000 -0.00159 -0.00159 1.88569 A2 1.92237 -0.00033 0.00000 -0.00208 -0.00208 1.92029 A3 1.99461 -0.00034 0.00000 0.00225 0.00225 1.99685 A4 1.87550 -0.00015 0.00000 -0.00242 -0.00242 1.87308 A5 1.88408 -0.00039 0.00000 0.00066 0.00066 1.88475 A6 1.89611 0.00016 0.00000 0.00289 0.00289 1.89900 A7 2.02774 0.00369 0.00000 0.06933 0.04301 2.07075 A8 2.08203 -0.00290 0.00000 0.02555 -0.00037 2.08167 A9 2.11343 -0.00122 0.00000 0.04249 0.01641 2.12984 A10 2.19425 -0.00049 0.00000 -0.00192 -0.00240 2.19186 A11 1.98914 0.00030 0.00000 -0.00847 -0.00895 1.98019 A12 2.08657 0.00254 0.00000 0.00043 -0.00006 2.08651 A13 1.93275 -0.00152 0.00000 0.00225 0.00225 1.93500 A14 1.95653 0.00045 0.00000 -0.00593 -0.00593 1.95060 A15 1.90658 0.00031 0.00000 0.00178 0.00178 1.90836 A16 1.88911 0.00024 0.00000 0.00188 0.00188 1.89099 A17 1.87862 0.00063 0.00000 -0.00216 -0.00216 1.87646 A18 1.89833 -0.00008 0.00000 0.00230 0.00231 1.90063 D1 -2.66719 -0.00047 0.00000 0.28328 0.28351 -2.38368 D2 0.83526 0.00097 0.00000 -0.12241 -0.12264 0.71262 D3 -0.62247 -0.00022 0.00000 0.27830 0.27853 -0.34393 D4 2.87999 0.00122 0.00000 -0.12739 -0.12762 2.75237 D5 1.51753 -0.00051 0.00000 0.28212 0.28236 1.79989 D6 -1.26320 0.00093 0.00000 -0.12356 -0.12379 -1.38700 D7 2.30383 0.01820 0.00000 0.00000 -0.00000 2.30383 D8 -0.66182 0.00238 0.00000 0.06573 0.06342 -0.59840 D9 -1.20559 0.01638 0.00000 0.40991 0.41443 -0.79116 D10 2.11195 0.00057 0.00000 0.47564 0.47785 2.58979 D11 -0.85328 -0.00047 0.00000 0.13996 0.13716 -0.71612 D12 1.25845 -0.00092 0.00000 0.13988 0.13707 1.39553 D13 -2.91936 -0.00053 0.00000 0.14015 0.13735 -2.78201 D14 2.66733 0.00003 0.00000 -0.29155 -0.28874 2.37859 D15 -1.50412 -0.00042 0.00000 -0.29163 -0.28883 -1.79295 D16 0.60125 -0.00003 0.00000 -0.29135 -0.28855 0.31269 Item Value Threshold Converged? Maximum Force 0.002962 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.373611 0.001800 NO RMS Displacement 0.137644 0.001200 NO Predicted change in Energy=-7.501440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089583 -0.197201 0.029357 2 7 0 -0.030887 -0.055295 1.471056 3 6 0 1.175496 -0.205435 2.095618 4 8 0 1.640276 0.549531 2.927133 5 1 0 -0.719771 0.603098 -0.363851 6 1 0 0.902680 -0.068084 -0.398498 7 1 0 -0.502340 -1.154861 -0.316169 8 1 0 1.830012 -0.957935 1.614877 9 6 0 -1.229874 0.294369 2.195355 10 1 0 -1.800479 1.057449 1.658831 11 1 0 -1.878836 -0.575715 2.351529 12 1 0 -0.957381 0.710077 3.165184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449854 0.000000 3 C 2.422793 1.366741 0.000000 4 O 3.456462 2.297556 1.215488 0.000000 5 H 1.091892 2.067589 3.208543 4.050094 0.000000 6 H 1.088263 2.089723 2.512749 3.461982 1.756142 7 H 1.098576 2.150694 3.087598 4.244380 1.771996 8 H 2.603351 2.073256 1.107140 2.007602 3.585190 9 C 2.496688 1.443760 2.458772 2.972940 2.627746 10 H 2.675163 2.098788 3.262221 3.702076 2.337863 11 H 2.955873 2.112104 3.087319 3.739204 3.179044 12 H 3.377816 2.077079 2.555641 2.613478 3.538642 6 7 8 9 10 6 H 0.000000 7 H 1.778185 0.000000 8 H 2.388611 3.034401 0.000000 9 C 3.377459 2.989536 3.356803 0.000000 10 H 3.578616 3.237299 4.152610 1.093498 0.000000 11 H 3.944258 3.057248 3.800566 1.096626 1.775724 12 H 4.094532 3.975535 3.599344 1.089786 1.760847 11 12 11 H 0.000000 12 H 1.778868 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2731799 4.2350318 3.0155984 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1317000515 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.55D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000644 -0.098681 0.030260 Rot= 0.999913 0.004405 0.009490 -0.008065 Ang= 1.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.573676850 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003785607 -0.008124616 -0.001507691 2 7 -0.005528314 -0.009216414 0.001522635 3 6 0.021679039 0.024325939 -0.018430008 4 8 -0.009665752 -0.013353652 0.016835734 5 1 0.000106439 0.000325736 -0.001152395 6 1 0.000790157 -0.001217818 -0.000487970 7 1 -0.000557317 0.000464231 0.001093838 8 1 -0.001984078 -0.001371459 -0.000104363 9 6 -0.001864580 0.009193130 0.003430676 10 1 -0.000104630 0.000021851 -0.000138111 11 1 0.000389262 -0.000054891 -0.001181252 12 1 0.000525382 -0.000992037 0.000118906 ------------------------------------------------------------------- Cartesian Forces: Max 0.024325939 RMS 0.007942464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022121043 RMS 0.004982686 Search for a local minimum. Step number 5 out of a maximum of 55 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.52D-03 DEPred=-7.50D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.9082D+00 3.0004D+00 Trust test= 1.00D+00 RLast= 1.00D+00 DXMaxT set to 2.91D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03900 0.00088 0.00358 0.00575 0.06452 Eigenvalues --- 0.07023 0.07394 0.07782 0.09953 0.12389 Eigenvalues --- 0.13508 0.15258 0.15702 0.16264 0.17527 Eigenvalues --- 0.17967 0.22373 0.29476 0.30651 0.32053 Eigenvalues --- 0.33761 0.34265 0.34522 0.34606 0.34856 Eigenvalues --- 0.35063 0.36261 0.56750 0.885321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.22353825D-02 EMin=-3.90011063D-02 I= 1 Eig= -3.90D-02 Dot1= -6.92D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.92D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.15D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11324224 RMS(Int)= 0.01935111 Iteration 2 RMS(Cart)= 0.02290897 RMS(Int)= 0.00523668 Iteration 3 RMS(Cart)= 0.00072153 RMS(Int)= 0.00517290 Iteration 4 RMS(Cart)= 0.00000438 RMS(Int)= 0.00517290 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00517290 Iteration 1 RMS(Cart)= 0.00047630 RMS(Int)= 0.00040893 Iteration 2 RMS(Cart)= 0.00020383 RMS(Int)= 0.00045624 Iteration 3 RMS(Cart)= 0.00008724 RMS(Int)= 0.00050070 Iteration 4 RMS(Cart)= 0.00003734 RMS(Int)= 0.00052296 Iteration 5 RMS(Cart)= 0.00001598 RMS(Int)= 0.00053299 Iteration 6 RMS(Cart)= 0.00000684 RMS(Int)= 0.00053737 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00053926 Iteration 8 RMS(Cart)= 0.00000125 RMS(Int)= 0.00054007 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73983 0.00302 0.00000 0.03569 0.03569 2.77552 R2 2.06338 0.00059 0.00000 -0.00373 -0.00373 2.05964 R3 2.05652 0.00077 0.00000 0.01120 0.01120 2.06772 R4 2.07601 -0.00054 0.00000 -0.01198 -0.01198 2.06403 R5 2.58277 0.00702 0.00000 0.09188 0.09188 2.67464 R6 2.72831 0.00397 0.00000 0.06840 0.06840 2.79672 R7 2.29694 -0.00047 0.00000 -0.01599 -0.01599 2.28095 R8 2.09219 -0.00020 0.00000 0.00928 0.00928 2.10148 R9 2.06641 0.00014 0.00000 0.01157 0.01157 2.07798 R10 2.07232 -0.00036 0.00000 0.00240 0.00240 2.07472 R11 2.05940 -0.00014 0.00000 -0.00310 -0.00310 2.05630 A1 1.88569 0.00180 0.00000 0.00375 0.00315 1.88884 A2 1.92029 0.00063 0.00000 0.04482 0.04475 1.96504 A3 1.99685 -0.00204 0.00000 -0.07324 -0.07322 1.92363 A4 1.87308 -0.00026 0.00000 0.01130 0.01065 1.88373 A5 1.88475 -0.00016 0.00000 0.02153 0.02103 1.90577 A6 1.89900 0.00012 0.00000 -0.00371 -0.00324 1.89576 A7 2.07075 0.00457 0.00000 0.15944 0.15504 2.22579 A8 2.08167 0.00007 0.00000 -0.09477 -0.09594 1.98573 A9 2.12984 -0.00462 0.00000 -0.06977 -0.07102 2.05882 A10 2.19186 0.00448 0.00000 0.13300 0.11625 2.30811 A11 1.98019 -0.00164 0.00000 -0.09387 -0.11065 1.86954 A12 2.08651 0.00199 0.00000 0.03162 0.01478 2.10129 A13 1.93500 0.00038 0.00000 0.07765 0.07807 2.01308 A14 1.95060 -0.00134 0.00000 -0.09145 -0.09134 1.85926 A15 1.90836 -0.00051 0.00000 -0.01227 -0.01342 1.89494 A16 1.89099 0.00016 0.00000 0.00211 0.00369 1.89468 A17 1.87646 0.00071 0.00000 0.00094 0.00027 1.87673 A18 1.90063 0.00070 0.00000 0.02603 0.02432 1.92495 D1 -2.38368 0.00006 0.00000 0.11346 0.11587 -2.26781 D2 0.71262 0.00060 0.00000 -0.01304 -0.01558 0.69704 D3 -0.34393 0.00112 0.00000 0.15379 0.15671 -0.18723 D4 2.75237 0.00166 0.00000 0.02729 0.02526 2.77763 D5 1.79989 0.00028 0.00000 0.13044 0.13253 1.93242 D6 -1.38700 0.00082 0.00000 0.00394 0.00108 -1.38591 D7 2.30383 0.02212 0.00000 0.00000 0.00000 2.30383 D8 -0.59840 -0.00108 0.00000 -0.33871 -0.34102 -0.93943 D9 -0.79116 0.02143 0.00000 0.13061 0.13659 -0.65457 D10 2.58979 -0.00177 0.00000 -0.20810 -0.20444 2.38535 D11 -0.71612 -0.00053 0.00000 0.07753 0.07181 -0.64431 D12 1.39553 -0.00098 0.00000 0.07157 0.06363 1.45915 D13 -2.78201 -0.00131 0.00000 0.03706 0.03093 -2.75108 D14 2.37859 0.00028 0.00000 -0.04730 -0.03983 2.33876 D15 -1.79295 -0.00018 0.00000 -0.05326 -0.04801 -1.84096 D16 0.31269 -0.00050 0.00000 -0.08777 -0.08071 0.23199 Item Value Threshold Converged? Maximum Force 0.007022 0.000450 NO RMS Force 0.002353 0.000300 NO Maximum Displacement 0.438298 0.001800 NO RMS Displacement 0.123220 0.001200 NO Predicted change in Energy=-1.440137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132124 -0.167364 -0.029359 2 7 0 0.037261 -0.084497 1.427226 3 6 0 1.248813 -0.123154 2.157905 4 8 0 1.684346 0.570715 3.044344 5 1 0 -0.773611 0.655215 -0.345231 6 1 0 0.816195 -0.081105 -0.568339 7 1 0 -0.602884 -1.114681 -0.301305 8 1 0 1.789414 -1.043825 1.846815 9 6 0 -1.198061 0.289886 2.151169 10 1 0 -1.837550 1.025248 1.641799 11 1 0 -1.771851 -0.635887 2.289311 12 1 0 -0.920635 0.709447 3.116087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468740 0.000000 3 C 2.587096 1.415360 0.000000 4 O 3.645816 2.399430 1.207028 0.000000 5 H 1.089916 2.084776 3.310852 4.187829 0.000000 6 H 1.094189 2.142201 2.760676 3.772271 1.766190 7 H 1.092235 2.111606 3.234133 4.389230 1.778653 8 H 2.824982 2.041178 1.112053 2.012921 3.776360 9 C 2.469818 1.479958 2.481499 3.030659 2.558444 10 H 2.669002 2.189176 3.333290 3.818046 2.284115 11 H 2.878272 2.078487 3.066687 3.737815 3.099071 12 H 3.359223 2.097656 2.513531 2.609658 3.464864 6 7 8 9 10 6 H 0.000000 7 H 1.775774 0.000000 8 H 2.776140 3.215980 0.000000 9 C 3.404494 2.888195 3.285791 0.000000 10 H 3.626443 3.143143 4.180665 1.099618 0.000000 11 H 3.895116 2.882190 3.611762 1.097895 1.784084 12 H 4.149282 3.886769 3.468339 1.088147 1.764649 11 12 11 H 0.000000 12 H 1.793892 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6906449 3.8262970 2.8497521 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.1060240021 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.23D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.080619 0.042228 0.011932 Rot= 0.999970 -0.003467 0.004812 -0.004938 Ang= -0.88 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.565084604 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012477714 -0.011875753 0.009202657 2 7 -0.010239776 0.027486649 0.024362119 3 6 0.000666300 -0.023972931 -0.031937684 4 8 -0.020678247 0.002040669 0.002777062 5 1 0.000225479 0.000730893 -0.001174542 6 1 -0.000630350 -0.001086498 0.004190187 7 1 -0.002165606 -0.000525875 -0.003695018 8 1 0.009585879 0.008640025 -0.005417207 9 6 0.008502858 -0.002050009 0.000132972 10 1 0.006900578 -0.002281827 -0.002735605 11 1 -0.003436834 0.004736119 0.002512090 12 1 -0.001207995 -0.001841462 0.001782969 ------------------------------------------------------------------- Cartesian Forces: Max 0.031937684 RMS 0.010917543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031623382 RMS 0.009507086 Search for a local minimum. Step number 6 out of a maximum of 55 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00395 0.00488 0.04808 0.06505 Eigenvalues --- 0.07268 0.07388 0.07860 0.11634 0.13293 Eigenvalues --- 0.14799 0.15228 0.15798 0.16249 0.17459 Eigenvalues --- 0.18359 0.25116 0.30684 0.31349 0.32204 Eigenvalues --- 0.33852 0.34433 0.34603 0.34852 0.35073 Eigenvalues --- 0.35339 0.38223 0.68387 0.900461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.48906507D-03 EMin= 1.53281916D-03 Quartic linear search produced a step of -0.79347. Iteration 1 RMS(Cart)= 0.12242564 RMS(Int)= 0.05580019 Iteration 2 RMS(Cart)= 0.05772430 RMS(Int)= 0.01191155 Iteration 3 RMS(Cart)= 0.01203358 RMS(Int)= 0.00493808 Iteration 4 RMS(Cart)= 0.00031918 RMS(Int)= 0.00493023 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00493023 Iteration 1 RMS(Cart)= 0.00098714 RMS(Int)= 0.00075513 Iteration 2 RMS(Cart)= 0.00042151 RMS(Int)= 0.00084242 Iteration 3 RMS(Cart)= 0.00017994 RMS(Int)= 0.00092421 Iteration 4 RMS(Cart)= 0.00007680 RMS(Int)= 0.00096505 Iteration 5 RMS(Cart)= 0.00003278 RMS(Int)= 0.00098339 Iteration 6 RMS(Cart)= 0.00001399 RMS(Int)= 0.00099138 Iteration 7 RMS(Cart)= 0.00000597 RMS(Int)= 0.00099481 Iteration 8 RMS(Cart)= 0.00000255 RMS(Int)= 0.00099629 Iteration 9 RMS(Cart)= 0.00000109 RMS(Int)= 0.00099691 Iteration 10 RMS(Cart)= 0.00000046 RMS(Int)= 0.00099718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77552 -0.00888 -0.02832 0.01143 -0.01689 2.75863 R2 2.05964 0.00076 0.00296 0.00117 0.00414 2.06378 R3 2.06772 -0.00270 -0.00889 0.00018 -0.00870 2.05901 R4 2.06403 0.00231 0.00951 -0.00852 0.00098 2.06501 R5 2.67464 -0.02641 -0.07290 -0.01349 -0.08640 2.58825 R6 2.79672 -0.00852 -0.05428 0.01695 -0.03732 2.75939 R7 2.28095 -0.00425 0.01268 0.00909 0.02179 2.30274 R8 2.10148 -0.00098 -0.00737 -0.00591 -0.01328 2.08820 R9 2.07798 -0.00427 -0.00918 0.00167 -0.00750 2.07047 R10 2.07472 -0.00188 -0.00190 -0.00592 -0.00783 2.06690 R11 2.05630 0.00056 0.00246 -0.00278 -0.00032 2.05598 A1 1.88884 0.00137 -0.00250 0.00858 0.00624 1.89508 A2 1.96504 -0.00616 -0.03551 -0.00192 -0.03733 1.92770 A3 1.92363 0.00583 0.05810 -0.01708 0.04100 1.96464 A4 1.88373 0.00113 -0.00845 -0.00078 -0.00894 1.87478 A5 1.90577 -0.00219 -0.01668 0.00595 -0.01069 1.89508 A6 1.89576 -0.00006 0.00257 0.00586 0.00835 1.90412 A7 2.22579 -0.02099 -0.12302 0.03237 -0.09037 2.13542 A8 1.98573 0.01652 0.07613 -0.02839 0.03550 2.02122 A9 2.05882 0.00436 0.05635 -0.05545 -0.00937 2.04945 A10 2.30811 -0.03162 -0.09224 0.00634 -0.08703 2.22108 A11 1.86954 0.02190 0.08780 -0.00585 0.08081 1.95036 A12 2.10129 0.00993 -0.01173 0.00306 -0.00982 2.09147 A13 2.01308 -0.01199 -0.06195 0.00209 -0.06012 1.95296 A14 1.85926 0.01058 0.07248 -0.00663 0.06590 1.92516 A15 1.89494 0.00261 0.01065 -0.00691 0.00394 1.89888 A16 1.89468 -0.00024 -0.00293 0.00280 -0.00051 1.89417 A17 1.87673 0.00302 -0.00022 -0.00064 -0.00099 1.87575 A18 1.92495 -0.00410 -0.01929 0.01002 -0.00875 1.91620 D1 -2.26781 0.00197 -0.09194 0.23747 0.14206 -2.12575 D2 0.69704 0.00222 0.01236 -0.12011 -0.10408 0.59297 D3 -0.18723 0.00053 -0.12434 0.24100 0.11293 -0.07429 D4 2.77763 0.00078 -0.02004 -0.11659 -0.13320 2.64443 D5 1.93242 0.00038 -0.10516 0.23502 0.12633 2.05875 D6 -1.38591 0.00063 -0.00086 -0.12257 -0.11980 -1.50572 D7 2.30383 0.00903 -0.00000 0.00000 0.00000 2.30384 D8 -0.93943 0.01297 0.27059 0.04249 0.31964 -0.61979 D9 -0.65457 0.00786 -0.10838 0.36781 0.24611 -0.40846 D10 2.38535 0.01179 0.16222 0.41028 0.56574 2.95109 D11 -0.64431 -0.00032 -0.05698 0.04358 -0.00354 -0.64785 D12 1.45915 -0.00043 -0.05049 0.04364 0.00348 1.46263 D13 -2.75108 0.00188 -0.02454 0.04819 0.03335 -2.71773 D14 2.33876 -0.00305 0.03160 -0.26782 -0.24627 2.09248 D15 -1.84096 -0.00316 0.03810 -0.26776 -0.23926 -2.08023 D16 0.23199 -0.00085 0.06404 -0.26320 -0.20939 0.02260 Item Value Threshold Converged? Maximum Force 0.031405 0.000450 NO RMS Force 0.009444 0.000300 NO Maximum Displacement 0.527516 0.001800 NO RMS Displacement 0.173607 0.001200 NO Predicted change in Energy=-5.831026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124663 -0.240523 0.013965 2 7 0 -0.026604 -0.227777 1.470415 3 6 0 1.176562 -0.187637 2.123638 4 8 0 1.493733 0.549058 3.041006 5 1 0 -0.718127 0.619950 -0.302391 6 1 0 0.862870 -0.138413 -0.434970 7 1 0 -0.598176 -1.148898 -0.366503 8 1 0 1.952360 -0.764675 1.588619 9 6 0 -1.195452 0.282039 2.181812 10 1 0 -1.662309 1.120234 1.652742 11 1 0 -1.940153 -0.509574 2.304560 12 1 0 -0.880727 0.646214 3.157528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459803 0.000000 3 C 2.479254 1.369641 0.000000 4 O 3.522161 2.319838 1.218557 0.000000 5 H 1.092105 2.083191 3.182398 4.009445 0.000000 6 H 1.089583 2.104672 2.578236 3.599030 1.758478 7 H 1.092756 2.132938 3.205389 4.343990 1.774069 8 H 2.658627 2.053906 1.105026 2.011383 3.553112 9 C 2.473706 1.460207 2.418765 2.835705 2.552114 10 H 2.627090 2.127419 3.160926 3.494870 2.228073 11 H 2.935169 2.106390 3.138516 3.668054 3.092792 12 H 3.352599 2.083204 2.448810 2.379301 3.463837 6 7 8 9 10 6 H 0.000000 7 H 1.777758 0.000000 8 H 2.382039 3.236567 0.000000 9 C 3.355744 2.982990 3.369897 0.000000 10 H 3.509881 3.218491 4.077110 1.095647 0.000000 11 H 3.936969 3.056830 3.966019 1.093754 1.777171 12 H 4.069621 3.964978 3.532487 1.087978 1.760666 11 12 11 H 0.000000 12 H 1.784876 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6153531 4.1897829 3.0280673 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.2013088343 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.00D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.027142 -0.063288 0.028543 Rot= 0.999918 0.000137 0.011399 -0.005757 Ang= 1.46 deg. B after Tr= -0.050721 -0.111644 0.015866 Rot= 0.999965 0.004578 0.007034 -0.000218 Ang= 0.96 deg. 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) = -248.580045305 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005480738 -0.008097823 0.002525893 2 7 -0.013121741 0.004785478 0.013335065 3 6 0.019831089 0.024502970 -0.026376554 4 8 -0.011379524 -0.016426648 0.009587979 5 1 0.000404249 0.000174559 -0.000434834 6 1 0.000926127 -0.002277379 -0.000020067 7 1 -0.000969100 -0.000357972 -0.000315648 8 1 -0.000918099 -0.003381966 0.000972432 9 6 -0.000843971 0.003325332 0.000976448 10 1 0.001383009 -0.001152058 -0.000722905 11 1 -0.000464695 0.000598022 -0.000349563 12 1 -0.000328082 -0.001692516 0.000821755 ------------------------------------------------------------------- Cartesian Forces: Max 0.026376554 RMS 0.008655756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020929307 RMS 0.004847522 Search for a local minimum. Step number 7 out of a maximum of 55 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 DE= -6.37D-03 DEPred=-5.83D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-01 DXNew= 4.8910D+00 2.6931D+00 Trust test= 1.09D+00 RLast= 8.98D-01 DXMaxT set to 2.91D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00424 0.00804 0.04162 0.06515 Eigenvalues --- 0.07025 0.07429 0.07770 0.11433 0.13265 Eigenvalues --- 0.14694 0.14900 0.15754 0.16284 0.17490 Eigenvalues --- 0.18618 0.25588 0.31242 0.31379 0.32668 Eigenvalues --- 0.33732 0.34336 0.34490 0.34660 0.34982 Eigenvalues --- 0.35129 0.36247 0.82040 0.901021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68816154D-03 EMin= 2.06481460D-03 Quartic linear search produced a step of 0.28799. Iteration 1 RMS(Cart)= 0.07982960 RMS(Int)= 0.01654472 Iteration 2 RMS(Cart)= 0.01683960 RMS(Int)= 0.00313926 Iteration 3 RMS(Cart)= 0.00019749 RMS(Int)= 0.00313561 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00313561 Iteration 1 RMS(Cart)= 0.00004856 RMS(Int)= 0.00003483 Iteration 2 RMS(Cart)= 0.00002019 RMS(Int)= 0.00003884 Iteration 3 RMS(Cart)= 0.00000840 RMS(Int)= 0.00004248 Iteration 4 RMS(Cart)= 0.00000349 RMS(Int)= 0.00004424 Iteration 5 RMS(Cart)= 0.00000145 RMS(Int)= 0.00004501 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00004534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75863 -0.00205 0.00541 0.00438 0.00979 2.76842 R2 2.06378 0.00004 0.00012 0.00109 0.00120 2.06498 R3 2.05901 0.00063 0.00072 0.00356 0.00428 2.06329 R4 2.06501 0.00083 -0.00317 0.00056 -0.00261 2.06240 R5 2.58825 -0.00079 0.00158 0.01742 0.01900 2.60724 R6 2.75939 0.00093 0.00895 -0.00787 0.00108 2.76047 R7 2.30274 -0.00567 0.00167 -0.01075 -0.00908 2.29366 R8 2.08820 0.00065 -0.00115 0.00583 0.00468 2.09287 R9 2.07047 -0.00112 0.00117 -0.00237 -0.00120 2.06927 R10 2.06690 -0.00016 -0.00156 0.00263 0.00106 2.06796 R11 2.05598 0.00008 -0.00098 0.00170 0.00071 2.05669 A1 1.89508 0.00098 0.00270 0.01077 0.01345 1.90854 A2 1.92770 -0.00051 0.00214 -0.00262 -0.00062 1.92709 A3 1.96464 -0.00026 -0.00928 -0.01387 -0.02319 1.94144 A4 1.87478 0.00061 0.00049 0.01016 0.01054 1.88533 A5 1.89508 -0.00031 0.00298 -0.00278 0.00025 1.89533 A6 1.90412 -0.00046 0.00147 -0.00047 0.00086 1.90497 A7 2.13542 -0.01069 0.01863 -0.06181 -0.05614 2.07928 A8 2.02122 0.00774 -0.01741 -0.00282 -0.03083 1.99040 A9 2.04945 0.00361 -0.02315 0.03513 0.00054 2.04999 A10 2.22108 -0.00296 0.00842 -0.00427 0.00297 2.22405 A11 1.95036 0.00269 -0.00859 0.00333 -0.00644 1.94392 A12 2.09147 0.00431 0.00143 0.01676 0.01700 2.10846 A13 1.95296 -0.00237 0.00517 -0.00389 0.00130 1.95425 A14 1.92516 0.00081 -0.00733 0.00044 -0.00691 1.91825 A15 1.89888 0.00054 -0.00273 0.00045 -0.00232 1.89656 A16 1.89417 0.00022 0.00092 0.00138 0.00232 1.89649 A17 1.87575 0.00149 -0.00020 0.01070 0.01050 1.88624 A18 1.91620 -0.00067 0.00448 -0.00908 -0.00468 1.91152 D1 -2.12575 -0.00062 0.07428 0.16669 0.24029 -1.88546 D2 0.59297 0.00227 -0.03446 0.09936 0.06545 0.65842 D3 -0.07429 0.00041 0.07765 0.18391 0.26094 0.18665 D4 2.64443 0.00330 -0.03109 0.11658 0.08610 2.73052 D5 2.05875 -0.00073 0.07455 0.17165 0.24566 2.30441 D6 -1.50572 0.00216 -0.03419 0.10432 0.07082 -1.43490 D7 2.30384 0.02093 0.00000 0.00000 -0.00000 2.30383 D8 -0.61979 -0.00110 -0.00616 -0.08615 -0.09275 -0.71254 D9 -0.40846 0.01713 0.11021 0.07745 0.18842 -0.22005 D10 2.95109 -0.00490 0.10405 -0.00869 0.09567 3.04677 D11 -0.64785 0.00024 0.01966 -0.06090 -0.04325 -0.69110 D12 1.46263 -0.00052 0.01932 -0.06146 -0.04420 1.41843 D13 -2.71773 -0.00051 0.01851 -0.07207 -0.05555 -2.77328 D14 2.09248 -0.00070 -0.08239 -0.14873 -0.22909 1.86339 D15 -2.08023 -0.00146 -0.08273 -0.14929 -0.23004 -2.31027 D16 0.02260 -0.00145 -0.08355 -0.15989 -0.24139 -0.21879 Item Value Threshold Converged? Maximum Force 0.009742 0.000450 NO RMS Force 0.002582 0.000300 NO Maximum Displacement 0.268107 0.001800 NO RMS Displacement 0.094155 0.001200 NO Predicted change in Energy=-3.095716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128923 -0.260534 0.034277 2 7 0 -0.034984 -0.296819 1.495797 3 6 0 1.196048 -0.123763 2.094267 4 8 0 1.469433 0.612521 3.019651 5 1 0 -0.619194 0.666067 -0.274152 6 1 0 0.867361 -0.280289 -0.411991 7 1 0 -0.708141 -1.103884 -0.345686 8 1 0 1.991945 -0.662044 1.543486 9 6 0 -1.200651 0.256019 2.180971 10 1 0 -1.585222 1.149921 1.678881 11 1 0 -1.997940 -0.492383 2.222840 12 1 0 -0.910418 0.535189 3.192082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464985 0.000000 3 C 2.453123 1.379693 0.000000 4 O 3.497060 2.326436 1.213750 0.000000 5 H 1.092741 2.097896 3.086801 3.900560 0.000000 6 H 1.091847 2.110487 2.532561 3.596633 1.767607 7 H 1.091377 2.120272 3.246528 4.360432 1.773627 8 H 2.633819 2.060122 1.107500 2.019058 3.447569 9 C 2.454327 1.460778 2.428151 2.821317 2.556142 10 H 2.610539 2.128336 3.087115 3.378961 2.231965 11 H 2.887349 2.102387 3.217758 3.725372 3.078623 12 H 3.348976 2.082308 2.465079 2.387343 3.480908 6 7 8 9 10 6 H 0.000000 7 H 1.779020 0.000000 8 H 2.287863 3.324854 0.000000 9 C 3.359725 2.911339 3.382587 0.000000 10 H 3.525963 3.154010 4.012190 1.095011 0.000000 11 H 3.898368 2.938510 4.050862 1.094316 1.778592 12 H 4.100591 3.904264 3.546117 1.088355 1.767209 11 12 11 H 0.000000 12 H 1.782705 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6004765 4.2321093 3.0560354 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4009571106 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.81D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.022144 -0.043396 0.001095 Rot= 0.999919 0.006347 -0.002548 -0.010734 Ang= 1.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.583618798 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005069758 -0.009369737 0.003023031 2 7 -0.004605303 0.009681349 0.007159523 3 6 0.008893426 0.015096049 -0.021225840 4 8 -0.007482154 -0.012193268 0.008196498 5 1 0.000852577 0.000849547 -0.000600404 6 1 -0.000812602 -0.002093767 0.000440165 7 1 -0.000724248 -0.000313413 -0.001050182 8 1 -0.001472661 -0.000704882 0.000998657 9 6 -0.000180429 -0.001018360 0.003951183 10 1 0.001053711 -0.000169179 -0.000402573 11 1 0.000239585 0.001139719 -0.000737299 12 1 -0.000831662 -0.000904057 0.000247240 ------------------------------------------------------------------- Cartesian Forces: Max 0.021225840 RMS 0.006128436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017119556 RMS 0.003853378 Search for a local minimum. Step number 8 out of a maximum of 55 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.57D-03 DEPred=-3.10D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 4.8910D+00 1.9736D+00 Trust test= 1.15D+00 RLast= 6.58D-01 DXMaxT set to 2.91D+00 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00367 0.01234 0.04011 0.06511 Eigenvalues --- 0.07229 0.07461 0.07735 0.11012 0.12984 Eigenvalues --- 0.14256 0.14764 0.15782 0.16344 0.17518 Eigenvalues --- 0.18387 0.24770 0.30501 0.31362 0.32263 Eigenvalues --- 0.33782 0.34419 0.34613 0.34892 0.35101 Eigenvalues --- 0.35317 0.36966 0.82448 0.983161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.77475547D-03 EMin= 1.41816569D-03 Quartic linear search produced a step of 0.95438. Iteration 1 RMS(Cart)= 0.12326912 RMS(Int)= 0.06571502 Iteration 2 RMS(Cart)= 0.07709458 RMS(Int)= 0.00415515 Iteration 3 RMS(Cart)= 0.00386251 RMS(Int)= 0.00268958 Iteration 4 RMS(Cart)= 0.00001000 RMS(Int)= 0.00268957 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00268957 Iteration 1 RMS(Cart)= 0.00030176 RMS(Int)= 0.00020329 Iteration 2 RMS(Cart)= 0.00012308 RMS(Int)= 0.00022651 Iteration 3 RMS(Cart)= 0.00005019 RMS(Int)= 0.00024720 Iteration 4 RMS(Cart)= 0.00002047 RMS(Int)= 0.00025702 Iteration 5 RMS(Cart)= 0.00000835 RMS(Int)= 0.00026122 Iteration 6 RMS(Cart)= 0.00000340 RMS(Int)= 0.00026296 Iteration 7 RMS(Cart)= 0.00000139 RMS(Int)= 0.00026368 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00026397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76842 -0.00236 0.00935 -0.01654 -0.00720 2.76123 R2 2.06498 0.00051 0.00115 0.00424 0.00538 2.07037 R3 2.06329 -0.00088 0.00408 -0.00266 0.00142 2.06471 R4 2.06240 0.00099 -0.00249 0.00443 0.00194 2.06435 R5 2.60724 -0.00500 0.01813 -0.00124 0.01689 2.62413 R6 2.76047 0.00085 0.00103 0.01274 0.01377 2.77425 R7 2.29366 -0.00283 -0.00867 -0.00320 -0.01186 2.28179 R8 2.09287 -0.00121 0.00446 -0.00639 -0.00193 2.09095 R9 2.06927 -0.00032 -0.00115 0.00178 0.00063 2.06990 R10 2.06796 -0.00098 0.00101 -0.00453 -0.00352 2.06444 R11 2.05669 -0.00022 0.00068 -0.00373 -0.00305 2.05364 A1 1.90854 0.00079 0.01284 0.01792 0.03073 1.93926 A2 1.92709 -0.00070 -0.00059 -0.00390 -0.00478 1.92230 A3 1.94144 0.00096 -0.02214 0.00306 -0.01920 1.92224 A4 1.88533 0.00017 0.01006 -0.00773 0.00213 1.88746 A5 1.89533 -0.00031 0.00024 0.00311 0.00349 1.89882 A6 1.90497 -0.00093 0.00082 -0.01269 -0.01226 1.89272 A7 2.07928 -0.00545 -0.05358 0.01305 -0.04777 2.03151 A8 1.99040 0.00882 -0.02942 0.03955 -0.00076 1.98964 A9 2.04999 -0.00173 0.00052 -0.03656 -0.04661 2.00338 A10 2.22405 -0.00472 0.00283 -0.02226 -0.02143 2.20262 A11 1.94392 0.00257 -0.00614 0.01659 0.00845 1.95237 A12 2.10846 0.00378 0.01622 0.00446 0.01868 2.12715 A13 1.95425 -0.00183 0.00124 -0.01431 -0.01312 1.94113 A14 1.91825 0.00039 -0.00660 -0.00297 -0.00964 1.90861 A15 1.89656 0.00117 -0.00221 0.00498 0.00276 1.89932 A16 1.89649 0.00018 0.00221 0.00199 0.00409 1.90057 A17 1.88624 0.00051 0.01002 0.00043 0.01045 1.89669 A18 1.91152 -0.00041 -0.00446 0.01044 0.00594 1.91746 D1 -1.88546 0.00018 0.22933 0.16882 0.39650 -1.48896 D2 0.65842 0.00248 0.06246 0.18267 0.24652 0.90493 D3 0.18665 0.00045 0.24904 0.16804 0.41549 0.60213 D4 2.73052 0.00275 0.08217 0.18189 0.26550 2.99602 D5 2.30441 -0.00056 0.23446 0.15137 0.38452 2.68893 D6 -1.43490 0.00174 0.06759 0.16522 0.23454 -1.20036 D7 2.30383 0.01712 -0.00000 0.00000 0.00000 2.30384 D8 -0.71254 0.00179 -0.08852 0.01036 -0.07643 -0.78897 D9 -0.22005 0.01128 0.17982 -0.04049 0.13580 -0.08424 D10 3.04677 -0.00405 0.09131 -0.03013 0.05937 3.10614 D11 -0.69110 -0.00085 -0.04128 -0.16532 -0.20569 -0.89678 D12 1.41843 -0.00156 -0.04218 -0.17432 -0.21552 1.20291 D13 -2.77328 -0.00112 -0.05301 -0.16032 -0.21236 -2.98564 D14 1.86339 -0.00002 -0.21864 -0.13430 -0.35394 1.50945 D15 -2.31027 -0.00074 -0.21955 -0.14331 -0.36378 -2.67405 D16 -0.21879 -0.00029 -0.23037 -0.12930 -0.36062 -0.57941 Item Value Threshold Converged? Maximum Force 0.005243 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.585422 0.001800 NO RMS Displacement 0.192947 0.001200 NO Predicted change in Energy=-3.362216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131484 -0.300296 0.047822 2 7 0 -0.029642 -0.351008 1.504563 3 6 0 1.198852 -0.002402 2.050059 4 8 0 1.380872 0.760987 2.967717 5 1 0 -0.379487 0.710128 -0.295483 6 1 0 0.819188 -0.590081 -0.406072 7 1 0 -0.904576 -0.989612 -0.299340 8 1 0 2.039476 -0.476043 1.508472 9 6 0 -1.193978 0.205781 2.204227 10 1 0 -1.437382 1.207463 1.833863 11 1 0 -2.055774 -0.447598 2.049752 12 1 0 -0.966753 0.272683 3.264839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461177 0.000000 3 C 2.422290 1.388629 0.000000 4 O 3.455334 2.316658 1.207473 0.000000 5 H 1.095591 2.118624 2.915548 3.708089 0.000000 6 H 1.092599 2.104328 2.553839 3.677408 1.771890 7 H 1.092405 2.104137 3.304341 4.354484 1.779002 8 H 2.622490 2.072896 1.106481 2.023215 3.242320 9 C 2.456642 1.468067 2.406812 2.742448 2.676996 10 H 2.677433 2.125794 2.908650 3.070426 2.429115 11 H 2.780704 2.100421 3.284934 3.756843 3.106508 12 H 3.372711 2.089435 2.498241 2.416208 3.634849 6 7 8 9 10 6 H 0.000000 7 H 1.772676 0.000000 8 H 2.273233 3.492761 0.000000 9 C 3.391149 2.789366 3.377008 0.000000 10 H 3.652476 3.108308 3.876676 1.095345 0.000000 11 H 3.783752 2.671567 4.130964 1.092455 1.779956 12 H 4.172474 3.781617 3.561296 1.086741 1.772850 11 12 11 H 0.000000 12 H 1.783594 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5734072 4.3444763 3.1227508 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.0916772292 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.53D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.041951 -0.057172 -0.010400 Rot= 0.999639 0.012554 -0.003464 -0.023518 Ang= 3.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.586494241 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002213496 -0.009219366 -0.000004251 2 7 0.000282980 0.012621143 0.009461461 3 6 -0.000642793 0.002926198 -0.018260340 4 8 -0.000806330 -0.005080782 0.010406088 5 1 -0.000162845 0.000616883 0.000217478 6 1 -0.000817228 -0.000741744 0.000878649 7 1 0.000318122 0.000594810 -0.000198124 8 1 -0.000883446 0.000269870 -0.000046613 9 6 0.000960368 -0.002979440 -0.002900163 10 1 -0.000319305 0.000654836 0.000825443 11 1 0.000675978 0.000376125 -0.000411718 12 1 -0.000818998 -0.000038534 0.000032088 ------------------------------------------------------------------- Cartesian Forces: Max 0.018260340 RMS 0.004832223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011521698 RMS 0.002659803 Search for a local minimum. Step number 9 out of a maximum of 55 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.88D-03 DEPred=-3.36D-03 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 1.11D+00 DXNew= 4.8910D+00 3.3153D+00 Trust test= 8.55D-01 RLast= 1.11D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00400 0.01406 0.04062 0.06493 Eigenvalues --- 0.07305 0.07529 0.07657 0.10387 0.12767 Eigenvalues --- 0.14082 0.14738 0.15785 0.16327 0.17524 Eigenvalues --- 0.18499 0.24466 0.29672 0.31394 0.32309 Eigenvalues --- 0.33772 0.34416 0.34584 0.34874 0.35095 Eigenvalues --- 0.35216 0.36990 0.82538 1.018871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.36349214D-04 EMin= 2.16492025D-03 Quartic linear search produced a step of 0.16089. Iteration 1 RMS(Cart)= 0.07012736 RMS(Int)= 0.00296465 Iteration 2 RMS(Cart)= 0.00312492 RMS(Int)= 0.00017245 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00017240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017240 Iteration 1 RMS(Cart)= 0.00002596 RMS(Int)= 0.00001735 Iteration 2 RMS(Cart)= 0.00001059 RMS(Int)= 0.00001933 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00002109 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00002193 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76123 -0.00130 -0.00116 -0.00470 -0.00585 2.75537 R2 2.07037 0.00054 0.00087 0.00237 0.00323 2.07360 R3 2.06471 -0.00088 0.00023 -0.00316 -0.00293 2.06178 R4 2.06435 -0.00054 0.00031 -0.00068 -0.00036 2.06398 R5 2.62413 -0.00564 0.00272 -0.01927 -0.01655 2.60758 R6 2.77425 -0.00232 0.00222 -0.01883 -0.01662 2.75763 R7 2.28179 0.00457 -0.00191 0.00844 0.00653 2.28832 R8 2.09095 -0.00076 -0.00031 -0.00166 -0.00197 2.08898 R9 2.06990 0.00039 0.00010 0.00159 0.00169 2.07159 R10 2.06444 -0.00070 -0.00057 -0.00101 -0.00158 2.06286 R11 2.05364 -0.00014 -0.00049 0.00050 0.00001 2.05365 A1 1.93926 -0.00045 0.00494 -0.00316 0.00179 1.94105 A2 1.92230 -0.00084 -0.00077 -0.00509 -0.00589 1.91641 A3 1.92224 0.00072 -0.00309 0.00620 0.00310 1.92534 A4 1.88746 0.00083 0.00034 0.00738 0.00771 1.89517 A5 1.89882 -0.00007 0.00056 -0.00414 -0.00357 1.89526 A6 1.89272 -0.00016 -0.00197 -0.00115 -0.00316 1.88955 A7 2.03151 -0.00204 -0.00769 -0.02570 -0.03397 1.99754 A8 1.98964 0.00159 -0.00012 0.00951 0.00864 1.99828 A9 2.00338 0.00274 -0.00750 0.03193 0.02391 2.02729 A10 2.20262 -0.00066 -0.00345 -0.00110 -0.00469 2.19793 A11 1.95237 0.00003 0.00136 -0.00003 0.00119 1.95355 A12 2.12715 0.00104 0.00301 0.00024 0.00310 2.13024 A13 1.94113 0.00117 -0.00211 0.01188 0.00974 1.95087 A14 1.90861 -0.00095 -0.00155 -0.00649 -0.00803 1.90058 A15 1.89932 0.00097 0.00044 0.00778 0.00820 1.90753 A16 1.90057 -0.00014 0.00066 -0.00086 -0.00021 1.90036 A17 1.89669 -0.00086 0.00168 -0.00586 -0.00423 1.89246 A18 1.91746 -0.00019 0.00096 -0.00663 -0.00566 1.91180 D1 -1.48896 -0.00166 0.06379 -0.00393 0.05987 -1.42909 D2 0.90493 0.00231 0.03966 0.02910 0.06873 0.97367 D3 0.60213 -0.00147 0.06685 -0.00007 0.06678 0.66892 D4 2.99602 0.00250 0.04272 0.03297 0.07565 3.07168 D5 2.68893 -0.00175 0.06186 -0.00080 0.06111 2.75004 D6 -1.20036 0.00222 0.03773 0.03224 0.06998 -1.13039 D7 2.30384 0.01152 0.00000 0.00000 0.00000 2.30384 D8 -0.78897 0.00196 -0.01230 0.02070 0.00854 -0.78042 D9 -0.08424 0.00803 0.02185 -0.02356 -0.00201 -0.08626 D10 3.10614 -0.00153 0.00955 -0.00287 0.00653 3.11267 D11 -0.89678 -0.00123 -0.03309 -0.08855 -0.12164 -1.01842 D12 1.20291 -0.00128 -0.03467 -0.08634 -0.12103 1.08187 D13 -2.98564 -0.00150 -0.03417 -0.09359 -0.12781 -3.11345 D14 1.50945 0.00058 -0.05694 -0.08119 -0.13809 1.37136 D15 -2.67405 0.00053 -0.05853 -0.07899 -0.13749 -2.81153 D16 -0.57941 0.00031 -0.05802 -0.08624 -0.14426 -0.72367 Item Value Threshold Converged? Maximum Force 0.005641 0.000450 NO RMS Force 0.001463 0.000300 NO Maximum Displacement 0.210949 0.001800 NO RMS Displacement 0.070240 0.001200 NO Predicted change in Energy=-4.835586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123528 -0.315097 0.065974 2 7 0 -0.031182 -0.343076 1.520857 3 6 0 1.198975 0.030108 2.022346 4 8 0 1.390595 0.821386 2.918732 5 1 0 -0.319314 0.700680 -0.299995 6 1 0 0.812122 -0.667694 -0.370630 7 1 0 -0.928599 -0.969445 -0.275516 8 1 0 2.031127 -0.440047 1.466940 9 6 0 -1.197955 0.196357 2.211604 10 1 0 -1.394972 1.236219 1.925924 11 1 0 -2.069732 -0.410445 1.959752 12 1 0 -1.028224 0.161054 3.284434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458080 0.000000 3 C 2.386540 1.379871 0.000000 4 O 3.423798 2.308999 1.210928 0.000000 5 H 1.097301 2.118479 2.854494 3.646720 0.000000 6 H 1.091049 2.096250 2.522483 3.656760 1.776959 7 H 1.092212 2.103486 3.287225 4.334623 1.777962 8 H 2.573102 2.065291 1.105441 2.027115 3.154028 9 C 2.453509 1.459273 2.410131 2.755228 2.708225 10 H 2.735428 2.125600 2.862266 2.986158 2.529538 11 H 2.717205 2.086350 3.298856 3.796171 3.066761 12 H 3.376933 2.087688 2.563284 2.533863 3.693492 6 7 8 9 10 6 H 0.000000 7 H 1.769240 0.000000 8 H 2.216858 3.475111 0.000000 9 C 3.384513 2.759966 3.374390 0.000000 10 H 3.710837 3.150999 3.841704 1.096240 0.000000 11 H 3.715097 2.571204 4.130471 1.091620 1.779873 12 H 4.175307 3.736468 3.608910 1.086747 1.770885 11 12 11 H 0.000000 12 H 1.779363 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4928726 4.4081998 3.1476551 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.5028621250 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.35D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.021564 -0.025251 -0.006926 Rot= 0.999947 0.007048 -0.004255 -0.006170 Ang= 1.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.586829802 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001512468 -0.008393658 -0.002449042 2 7 0.001524175 0.007667847 0.003367431 3 6 0.001300799 0.007791947 -0.008937713 4 8 -0.000620125 -0.007454667 0.007684758 5 1 0.000248957 -0.000173209 0.000051898 6 1 -0.000233227 -0.000078519 -0.000147286 7 1 0.000263457 0.000252678 0.000140198 8 1 -0.000199933 0.000115411 0.000442608 9 6 -0.000967828 -0.000276294 -0.000895115 10 1 -0.000094777 0.000250767 0.000435388 11 1 0.000246379 0.000181965 -0.000029593 12 1 0.000044592 0.000115732 0.000336466 ------------------------------------------------------------------- Cartesian Forces: Max 0.008937713 RMS 0.003380404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011249083 RMS 0.002455864 Search for a local minimum. Step number 10 out of a maximum of 55 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.36D-04 DEPred=-4.84D-04 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D+00 1.1010D+00 Trust test= 6.94D-01 RLast= 3.67D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00401 0.01361 0.04016 0.06520 Eigenvalues --- 0.07350 0.07508 0.07692 0.12523 0.13315 Eigenvalues --- 0.14648 0.15606 0.16238 0.16736 0.17931 Eigenvalues --- 0.18756 0.24522 0.31112 0.31433 0.32263 Eigenvalues --- 0.33171 0.33948 0.34419 0.34747 0.35017 Eigenvalues --- 0.35380 0.35989 0.81221 1.033191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.02179959D-04 EMin= 2.09112826D-03 Quartic linear search produced a step of -0.18663. Iteration 1 RMS(Cart)= 0.02670693 RMS(Int)= 0.00043286 Iteration 2 RMS(Cart)= 0.00045847 RMS(Int)= 0.00001967 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001967 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75537 0.00232 0.00109 0.00244 0.00353 2.75890 R2 2.07360 -0.00022 -0.00060 0.00025 -0.00035 2.07324 R3 2.06178 -0.00012 0.00055 -0.00066 -0.00012 2.06167 R4 2.06398 -0.00039 0.00007 -0.00199 -0.00192 2.06206 R5 2.60758 0.00026 0.00309 -0.00301 0.00008 2.60766 R6 2.75763 0.00065 0.00310 0.00252 0.00562 2.76325 R7 2.28832 0.00072 -0.00122 0.00376 0.00254 2.29086 R8 2.08898 -0.00042 0.00037 -0.00206 -0.00169 2.08729 R9 2.07159 0.00014 -0.00032 0.00127 0.00096 2.07255 R10 2.06286 -0.00029 0.00029 -0.00183 -0.00153 2.06133 R11 2.05365 0.00034 -0.00000 -0.00011 -0.00011 2.05354 A1 1.94105 -0.00002 -0.00033 0.00045 0.00012 1.94117 A2 1.91641 0.00029 0.00110 0.00021 0.00131 1.91772 A3 1.92534 -0.00007 -0.00058 -0.00212 -0.00270 1.92264 A4 1.89517 -0.00013 -0.00144 0.00141 -0.00003 1.89514 A5 1.89526 0.00006 0.00067 0.00107 0.00173 1.89699 A6 1.88955 -0.00014 0.00059 -0.00100 -0.00041 1.88914 A7 1.99754 0.00446 0.00634 0.01404 0.02041 2.01794 A8 1.99828 0.00024 -0.00161 0.00315 0.00157 1.99985 A9 2.02729 -0.00260 -0.00446 -0.01395 -0.01846 2.00883 A10 2.19793 -0.00033 0.00088 -0.00206 -0.00118 2.19675 A11 1.95355 0.00061 -0.00022 0.00295 0.00273 1.95628 A12 2.13024 0.00023 -0.00058 -0.00091 -0.00148 2.12876 A13 1.95087 0.00051 -0.00182 0.00487 0.00306 1.95393 A14 1.90058 -0.00011 0.00150 -0.00377 -0.00227 1.89831 A15 1.90753 -0.00004 -0.00153 0.00085 -0.00068 1.90685 A16 1.90036 -0.00006 0.00004 0.00035 0.00039 1.90076 A17 1.89246 -0.00036 0.00079 -0.00389 -0.00309 1.88937 A18 1.91180 0.00006 0.00106 0.00161 0.00266 1.91446 D1 -1.42909 -0.00055 -0.01117 0.02246 0.01125 -1.41784 D2 0.97367 0.00081 -0.01283 0.02022 0.00743 0.98109 D3 0.66892 -0.00053 -0.01246 0.02466 0.01215 0.68107 D4 3.07168 0.00082 -0.01412 0.02241 0.00833 3.08001 D5 2.75004 -0.00057 -0.01140 0.02224 0.01079 2.76083 D6 -1.13039 0.00079 -0.01306 0.01999 0.00697 -1.12341 D7 2.30384 0.01125 -0.00000 0.00000 -0.00000 2.30383 D8 -0.78042 0.00116 -0.00159 0.00045 -0.00116 -0.78159 D9 -0.08626 0.00856 0.00038 -0.00544 -0.00502 -0.09127 D10 3.11267 -0.00152 -0.00122 -0.00498 -0.00618 3.10649 D11 -1.01842 -0.00245 0.02270 -0.07591 -0.05320 -1.07162 D12 1.08187 -0.00228 0.02259 -0.07490 -0.05230 1.02958 D13 -3.11345 -0.00230 0.02385 -0.07470 -0.05083 3.11891 D14 1.37136 0.00203 0.02577 -0.06584 -0.04009 1.33126 D15 -2.81153 0.00220 0.02566 -0.06483 -0.03919 -2.85072 D16 -0.72367 0.00218 0.02692 -0.06463 -0.03772 -0.76139 Item Value Threshold Converged? Maximum Force 0.005113 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.073832 0.001800 NO RMS Displacement 0.026712 0.001200 NO Predicted change in Energy=-1.226504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129257 -0.324767 0.056677 2 7 0 -0.024525 -0.342020 1.512760 3 6 0 1.197093 0.040952 2.027683 4 8 0 1.371382 0.835201 2.926790 5 1 0 -0.325354 0.688533 -0.315378 6 1 0 0.800772 -0.683910 -0.386398 7 1 0 -0.938492 -0.979883 -0.269933 8 1 0 2.040223 -0.422144 1.484827 9 6 0 -1.189381 0.197561 2.212859 10 1 0 -1.364853 1.251421 1.964994 11 1 0 -2.068571 -0.383063 1.930435 12 1 0 -1.029723 0.122118 3.285104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459947 0.000000 3 C 2.403710 1.379915 0.000000 4 O 3.440202 2.309521 1.212271 0.000000 5 H 1.097113 2.120054 2.868300 3.662250 0.000000 6 H 1.090987 2.098763 2.551526 3.689243 1.776740 7 H 1.091198 2.102428 3.298768 4.341554 1.778093 8 H 2.599180 2.066491 1.104544 2.026702 3.173373 9 C 2.458823 1.462249 2.398765 2.733823 2.716538 10 H 2.766359 2.130739 2.834208 2.930064 2.568560 11 H 2.697278 2.086686 3.294512 3.782878 3.038223 12 H 3.381314 2.089748 2.558594 2.530253 3.712200 6 7 8 9 10 6 H 0.000000 7 H 1.768107 0.000000 8 H 2.259701 3.501857 0.000000 9 C 3.390256 2.759271 3.368145 0.000000 10 H 3.736908 3.186754 3.824385 1.096745 0.000000 11 H 3.700183 2.544581 4.133072 1.090808 1.779874 12 H 4.180947 3.723039 3.600248 1.086688 1.769273 11 12 11 H 0.000000 12 H 1.780320 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5480969 4.3871602 3.1427250 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.4030424494 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.41D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.002334 -0.001733 -0.000618 Rot= 0.999997 0.000901 0.000928 -0.002083 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.586954370 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301928 -0.007429972 -0.000534455 2 7 -0.000534661 0.009173928 0.006052236 3 6 0.002205574 0.008044070 -0.010431981 4 8 -0.001119226 -0.008639678 0.006381340 5 1 0.000157370 -0.000184607 0.000064679 6 1 0.000047369 -0.000037191 0.000082497 7 1 -0.000092544 -0.000026318 0.000061736 8 1 0.000162954 -0.000118960 -0.000016140 9 6 -0.001046134 -0.000383478 -0.002267457 10 1 0.000156987 -0.000221035 0.000151460 11 1 -0.000144114 -0.000104781 0.000158112 12 1 -0.000095503 -0.000071978 0.000297975 ------------------------------------------------------------------- Cartesian Forces: Max 0.010431981 RMS 0.003645546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011183332 RMS 0.002276258 Search for a local minimum. Step number 11 out of a maximum of 55 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -1.25D-04 DEPred=-1.23D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D+00 3.5772D-01 Trust test= 1.02D+00 RLast= 1.19D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00402 0.01290 0.04026 0.06515 Eigenvalues --- 0.07366 0.07503 0.07736 0.12568 0.13429 Eigenvalues --- 0.14660 0.15654 0.16104 0.16909 0.17938 Eigenvalues --- 0.18677 0.24424 0.30055 0.31367 0.32222 Eigenvalues --- 0.32539 0.33961 0.34434 0.34728 0.35142 Eigenvalues --- 0.35394 0.35761 0.77471 1.036731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.50665672D-05 EMin= 2.35443005D-03 Quartic linear search produced a step of 0.03463. Iteration 1 RMS(Cart)= 0.00604649 RMS(Int)= 0.00002639 Iteration 2 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75890 0.00020 0.00012 0.00077 0.00089 2.75979 R2 2.07324 -0.00022 -0.00001 -0.00066 -0.00067 2.07257 R3 2.06167 0.00002 -0.00000 -0.00023 -0.00024 2.06143 R4 2.06206 0.00007 -0.00007 0.00017 0.00010 2.06217 R5 2.60766 -0.00061 0.00000 -0.00262 -0.00261 2.60505 R6 2.76325 -0.00018 0.00019 -0.00103 -0.00083 2.76242 R7 2.29086 -0.00109 0.00009 0.00006 0.00015 2.29101 R8 2.08729 0.00018 -0.00006 -0.00016 -0.00022 2.08707 R9 2.07255 -0.00027 0.00003 -0.00061 -0.00058 2.07197 R10 2.06133 0.00013 -0.00005 -0.00001 -0.00007 2.06126 R11 2.05354 0.00028 -0.00000 0.00109 0.00109 2.05463 A1 1.94117 0.00005 0.00000 -0.00056 -0.00055 1.94061 A2 1.91772 -0.00015 0.00005 -0.00084 -0.00080 1.91692 A3 1.92264 -0.00008 -0.00009 0.00114 0.00105 1.92369 A4 1.89514 0.00002 -0.00000 -0.00003 -0.00003 1.89511 A5 1.89699 0.00007 0.00006 0.00028 0.00034 1.89733 A6 1.88914 0.00010 -0.00001 0.00001 -0.00000 1.88914 A7 2.01794 0.00090 0.00071 0.00392 0.00461 2.02256 A8 1.99985 0.00005 0.00005 -0.00056 -0.00053 1.99932 A9 2.00883 0.00106 -0.00064 0.00398 0.00332 2.01215 A10 2.19675 -0.00056 -0.00004 -0.00198 -0.00203 2.19472 A11 1.95628 0.00057 0.00009 0.00050 0.00060 1.95688 A12 2.12876 0.00049 -0.00005 0.00148 0.00143 2.13019 A13 1.95393 -0.00007 0.00011 0.00118 0.00129 1.95522 A14 1.89831 0.00017 -0.00008 0.00044 0.00036 1.89867 A15 1.90685 0.00009 -0.00002 0.00067 0.00065 1.90749 A16 1.90076 0.00006 0.00001 0.00074 0.00076 1.90151 A17 1.88937 -0.00005 -0.00011 -0.00092 -0.00102 1.88835 A18 1.91446 -0.00020 0.00009 -0.00221 -0.00212 1.91234 D1 -1.41784 -0.00134 0.00039 -0.01478 -0.01439 -1.43224 D2 0.98109 0.00153 0.00026 -0.00427 -0.00401 0.97709 D3 0.68107 -0.00139 0.00042 -0.01573 -0.01531 0.66576 D4 3.08001 0.00149 0.00029 -0.00521 -0.00492 3.07508 D5 2.76083 -0.00141 0.00037 -0.01553 -0.01516 2.74567 D6 -1.12341 0.00147 0.00024 -0.00502 -0.00477 -1.12819 D7 2.30383 0.01118 -0.00000 0.00000 0.00000 2.30384 D8 -0.78159 0.00117 -0.00004 -0.00000 -0.00003 -0.78162 D9 -0.09127 0.00872 -0.00017 -0.00864 -0.00883 -0.10010 D10 3.10649 -0.00130 -0.00021 -0.00864 -0.00886 3.09763 D11 -1.07162 -0.00149 -0.00184 -0.00843 -0.01027 -1.08189 D12 1.02958 -0.00135 -0.00181 -0.00646 -0.00827 1.02131 D13 3.11891 -0.00144 -0.00176 -0.00848 -0.01024 3.10867 D14 1.33126 0.00130 -0.00139 0.00202 0.00063 1.33189 D15 -2.85072 0.00145 -0.00136 0.00399 0.00263 -2.84809 D16 -0.76139 0.00135 -0.00131 0.00197 0.00066 -0.76073 Item Value Threshold Converged? Maximum Force 0.003031 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.019841 0.001800 NO RMS Displacement 0.006048 0.001200 NO Predicted change in Energy=-1.771315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130496 -0.324510 0.055714 2 7 0 -0.022791 -0.336757 1.512101 3 6 0 1.198690 0.039770 2.028397 4 8 0 1.373258 0.835545 2.926206 5 1 0 -0.335853 0.685914 -0.318118 6 1 0 0.802257 -0.676168 -0.387328 7 1 0 -0.934064 -0.987769 -0.268632 8 1 0 2.040610 -0.429366 1.489098 9 6 0 -1.188687 0.199722 2.211933 10 1 0 -1.364257 1.254558 1.969711 11 1 0 -2.067305 -0.380228 1.926494 12 1 0 -1.032048 0.119288 3.284845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460416 0.000000 3 C 2.406432 1.378532 0.000000 4 O 3.441909 2.307149 1.212350 0.000000 5 H 1.096759 2.119804 2.877231 3.670026 0.000000 6 H 1.090861 2.098508 2.550579 3.686574 1.776331 7 H 1.091253 2.103627 3.298609 4.342258 1.778067 8 H 2.603706 2.065606 1.104428 2.027471 3.187076 9 C 2.458428 1.461810 2.399758 2.734597 2.713828 10 H 2.771102 2.131014 2.836874 2.929923 2.571989 11 H 2.693353 2.086540 3.294466 3.783517 3.028674 12 H 3.381870 2.090262 2.561479 2.535181 3.713097 6 7 8 9 10 6 H 0.000000 7 H 1.768048 0.000000 8 H 2.261726 3.500016 0.000000 9 C 3.389277 2.761914 3.368472 0.000000 10 H 3.738598 3.197385 3.828800 1.096438 0.000000 11 H 3.698072 2.543996 4.131427 1.090774 1.780076 12 H 4.181182 3.723221 3.600966 1.087265 1.768836 11 12 11 H 0.000000 12 H 1.779436 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5533834 4.3838928 3.1410490 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.3992559262 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.43D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000825 0.001813 -0.000596 Rot= 1.000000 0.000044 -0.000070 0.000290 Ang= 0.03 deg. 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) = -248.586980917 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674640 -0.007629055 -0.000057675 2 7 -0.001590784 0.008379560 0.005185199 3 6 0.002249274 0.008540799 -0.010374075 4 8 -0.000795038 -0.008647331 0.006637279 5 1 0.000163052 -0.000016435 0.000039588 6 1 0.000109673 -0.000058399 -0.000005002 7 1 -0.000125892 0.000011407 0.000125458 8 1 0.000268841 -0.000019553 -0.000058067 9 6 -0.000939052 -0.000360392 -0.001454750 10 1 0.000133684 -0.000086759 -0.000010830 11 1 -0.000143133 -0.000085683 -0.000002137 12 1 -0.000005265 -0.000028159 -0.000024989 ------------------------------------------------------------------- Cartesian Forces: Max 0.010374075 RMS 0.003600606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011404724 RMS 0.002285859 Search for a local minimum. Step number 12 out of a maximum of 55 on scan point 23 out of 61 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 9 10 11 12 DE= -2.65D-05 DEPred=-1.77D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 5.0454D+00 1.0552D-01 Trust test= 1.50D+00 RLast= 3.52D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00231 0.00475 0.01392 0.04023 0.06546 Eigenvalues --- 0.07362 0.07426 0.07648 0.12476 0.13478 Eigenvalues --- 0.14623 0.14804 0.15663 0.16796 0.17361 Eigenvalues --- 0.18151 0.24099 0.25139 0.31360 0.32048 Eigenvalues --- 0.32423 0.34001 0.34449 0.34719 0.35160 Eigenvalues --- 0.35371 0.35627 0.56623 0.874481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-5.18911882D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43029 -0.43029 Iteration 1 RMS(Cart)= 0.00696553 RMS(Int)= 0.00003303 Iteration 2 RMS(Cart)= 0.00003930 RMS(Int)= 0.00001035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001035 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75979 -0.00023 0.00038 0.00025 0.00064 2.76042 R2 2.07257 -0.00006 -0.00029 -0.00040 -0.00069 2.07189 R3 2.06143 0.00011 -0.00010 0.00018 0.00008 2.06151 R4 2.06217 0.00005 0.00005 -0.00019 -0.00014 2.06203 R5 2.60505 0.00007 -0.00112 -0.00259 -0.00371 2.60133 R6 2.76242 -0.00016 -0.00036 -0.00064 -0.00100 2.76142 R7 2.29101 -0.00088 0.00006 -0.00010 -0.00004 2.29097 R8 2.08707 0.00024 -0.00009 0.00015 0.00005 2.08712 R9 2.07197 -0.00010 -0.00025 -0.00037 -0.00062 2.07135 R10 2.06126 0.00016 -0.00003 -0.00009 -0.00012 2.06115 R11 2.05463 -0.00002 0.00047 0.00060 0.00107 2.05570 A1 1.94061 -0.00001 -0.00024 -0.00020 -0.00044 1.94017 A2 1.91692 -0.00004 -0.00034 -0.00074 -0.00109 1.91584 A3 1.92369 -0.00017 0.00045 -0.00077 -0.00031 1.92338 A4 1.89511 -0.00000 -0.00001 -0.00047 -0.00048 1.89463 A5 1.89733 0.00011 0.00015 0.00131 0.00146 1.89879 A6 1.88914 0.00012 -0.00000 0.00092 0.00092 1.89006 A7 2.02256 0.00063 0.00198 0.00608 0.00806 2.03062 A8 1.99932 0.00046 -0.00023 -0.00717 -0.00744 1.99187 A9 2.01215 0.00082 0.00143 0.00227 0.00369 2.01584 A10 2.19472 -0.00005 -0.00087 -0.00122 -0.00209 2.19263 A11 1.95688 0.00041 0.00026 -0.00002 0.00024 1.95711 A12 2.13019 0.00014 0.00061 0.00129 0.00190 2.13209 A13 1.95522 -0.00017 0.00055 0.00127 0.00182 1.95704 A14 1.89867 0.00009 0.00016 -0.00145 -0.00129 1.89738 A15 1.90749 -0.00001 0.00028 0.00079 0.00107 1.90856 A16 1.90151 0.00007 0.00033 0.00124 0.00157 1.90308 A17 1.88835 0.00006 -0.00044 -0.00082 -0.00126 1.88709 A18 1.91234 -0.00003 -0.00091 -0.00108 -0.00199 1.91035 D1 -1.43224 -0.00124 -0.00619 0.00605 -0.00013 -1.43237 D2 0.97709 0.00145 -0.00172 0.00838 0.00665 0.98373 D3 0.66576 -0.00128 -0.00659 0.00485 -0.00173 0.66403 D4 3.07508 0.00141 -0.00212 0.00718 0.00505 3.08013 D5 2.74567 -0.00126 -0.00652 0.00505 -0.00146 2.74421 D6 -1.12819 0.00143 -0.00205 0.00738 0.00531 -1.12287 D7 2.30384 0.01140 0.00000 0.00000 0.00000 2.30384 D8 -0.78162 0.00131 -0.00001 -0.00096 -0.00095 -0.78257 D9 -0.10010 0.00885 -0.00380 0.00161 -0.00224 -0.10234 D10 3.09763 -0.00125 -0.00381 0.00064 -0.00319 3.09444 D11 -1.08189 -0.00134 -0.00442 -0.01171 -0.01612 -1.09801 D12 1.02131 -0.00131 -0.00356 -0.01032 -0.01387 1.00744 D13 3.10867 -0.00129 -0.00440 -0.01203 -0.01642 3.09225 D14 1.33189 0.00126 0.00027 -0.00773 -0.00747 1.32442 D15 -2.84809 0.00129 0.00113 -0.00634 -0.00522 -2.85332 D16 -0.76073 0.00130 0.00028 -0.00805 -0.00777 -0.76850 Item Value Threshold Converged? Maximum Force 0.002653 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.023932 0.001800 NO RMS Displacement 0.006980 0.001200 NO Predicted change in Energy=-2.561449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133820 -0.324994 0.056647 2 7 0 -0.017241 -0.333018 1.512718 3 6 0 1.202158 0.041677 2.030025 4 8 0 1.373805 0.838024 2.927861 5 1 0 -0.340466 0.684339 -0.318353 6 1 0 0.796971 -0.677437 -0.389986 7 1 0 -0.939064 -0.989546 -0.260560 8 1 0 2.044494 -0.429460 1.493065 9 6 0 -1.186410 0.200191 2.208472 10 1 0 -1.360041 1.256800 1.974184 11 1 0 -2.062893 -0.378267 1.913830 12 1 0 -1.038177 0.111691 3.282517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460753 0.000000 3 C 2.411121 1.376567 0.000000 4 O 3.445202 2.304122 1.212329 0.000000 5 H 1.096394 2.119507 2.882287 3.674269 0.000000 6 H 1.090902 2.098058 2.556903 3.692894 1.775761 7 H 1.091177 2.103640 3.300762 4.342281 1.778637 8 H 2.611371 2.064082 1.104456 2.028540 3.195280 9 C 2.452370 1.461282 2.400465 2.734786 2.708296 10 H 2.771757 2.131568 2.836284 2.925541 2.573513 11 H 2.678300 2.085098 3.293997 3.783982 3.013060 12 H 3.378579 2.090996 2.567634 2.543816 3.712276 6 7 8 9 10 6 H 0.000000 7 H 1.768609 0.000000 8 H 2.272375 3.505783 0.000000 9 C 3.384674 2.751868 3.368532 0.000000 10 H 3.739421 3.196462 3.829596 1.096111 0.000000 11 H 3.684548 2.522821 4.129200 1.090711 1.780755 12 H 4.180642 3.711595 3.605252 1.087832 1.768221 11 12 11 H 0.000000 12 H 1.778597 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5877655 4.3755070 3.1406057 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.4347380042 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.43D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.002436 0.001149 0.000557 Rot= 1.000000 0.000162 0.000007 -0.000212 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.587013037 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002078541 -0.007900685 0.000232852 2 7 -0.003820798 0.007872883 0.004058469 3 6 0.002608070 0.008767055 -0.010538822 4 8 -0.000404579 -0.008478492 0.006942946 5 1 0.000026142 0.000120221 -0.000007297 6 1 0.000076335 -0.000096822 -0.000182498 7 1 -0.000097108 0.000037910 0.000115807 8 1 0.000378281 0.000105648 -0.000031227 9 6 -0.000794477 -0.000522914 -0.000001269 10 1 0.000123245 0.000026033 -0.000240878 11 1 -0.000218235 0.000031826 -0.000062220 12 1 0.000044584 0.000037338 -0.000285863 ------------------------------------------------------------------- Cartesian Forces: Max 0.010538822 RMS 0.003636962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011821530 RMS 0.002319294 Search for a local minimum. Step number 13 out of a maximum of 55 on scan point 23 out of 61 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 9 10 11 12 13 DE= -3.21D-05 DEPred=-2.56D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 5.0454D+00 1.0230D-01 Trust test= 1.25D+00 RLast= 3.41D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00507 0.01174 0.03997 0.06549 Eigenvalues --- 0.07364 0.07560 0.07817 0.12567 0.13491 Eigenvalues --- 0.14649 0.14775 0.15761 0.16553 0.17721 Eigenvalues --- 0.18752 0.21824 0.24993 0.31464 0.32042 Eigenvalues --- 0.32427 0.34021 0.34449 0.34705 0.35181 Eigenvalues --- 0.35440 0.35604 0.50992 0.866381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-2.04174213D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94654 0.31035 -0.25689 Iteration 1 RMS(Cart)= 0.00455226 RMS(Int)= 0.00001527 Iteration 2 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000988 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000988 Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76042 -0.00037 0.00019 -0.00038 -0.00019 2.76023 R2 2.07189 0.00011 -0.00014 0.00009 -0.00004 2.07184 R3 2.06151 0.00017 -0.00007 0.00052 0.00046 2.06197 R4 2.06203 0.00001 0.00003 -0.00005 -0.00002 2.06201 R5 2.60133 0.00103 -0.00047 0.00124 0.00077 2.60210 R6 2.76142 0.00024 -0.00016 0.00027 0.00011 2.76153 R7 2.29097 -0.00048 0.00004 -0.00069 -0.00065 2.29032 R8 2.08712 0.00026 -0.00006 0.00060 0.00054 2.08766 R9 2.07135 0.00006 -0.00012 0.00000 -0.00011 2.07124 R10 2.06115 0.00018 -0.00001 0.00028 0.00027 2.06141 R11 2.05570 -0.00028 0.00022 -0.00017 0.00005 2.05575 A1 1.94017 -0.00006 -0.00012 -0.00041 -0.00053 1.93964 A2 1.91584 0.00024 -0.00015 0.00127 0.00112 1.91696 A3 1.92338 -0.00021 0.00029 -0.00092 -0.00064 1.92274 A4 1.89463 -0.00004 0.00002 -0.00053 -0.00051 1.89412 A5 1.89879 0.00006 0.00001 0.00022 0.00023 1.89902 A6 1.89006 0.00001 -0.00005 0.00039 0.00034 1.89041 A7 2.03062 -0.00040 0.00075 0.00290 0.00365 2.03427 A8 1.99187 0.00198 0.00026 -0.00298 -0.00276 1.98911 A9 2.01584 0.00032 0.00065 0.00364 0.00428 2.02012 A10 2.19263 0.00040 -0.00041 0.00032 -0.00009 2.19254 A11 1.95711 0.00034 0.00014 0.00025 0.00039 1.95750 A12 2.13209 -0.00024 0.00026 -0.00061 -0.00034 2.13175 A13 1.95704 -0.00042 0.00023 -0.00130 -0.00106 1.95598 A14 1.89738 0.00024 0.00016 0.00034 0.00050 1.89788 A15 1.90856 -0.00003 0.00011 0.00034 0.00045 1.90901 A16 1.90308 -0.00001 0.00011 0.00013 0.00024 1.90332 A17 1.88709 0.00017 -0.00020 0.00024 0.00004 1.88713 A18 1.91035 0.00004 -0.00044 0.00028 -0.00016 1.91019 D1 -1.43237 -0.00125 -0.00369 0.00435 0.00066 -1.43171 D2 0.98373 0.00127 -0.00138 0.01025 0.00886 0.99259 D3 0.66403 -0.00118 -0.00384 0.00426 0.00042 0.66445 D4 3.08013 0.00134 -0.00153 0.01016 0.00861 3.08875 D5 2.74421 -0.00115 -0.00382 0.00496 0.00115 2.74536 D6 -1.12287 0.00137 -0.00151 0.01086 0.00934 -1.11353 D7 2.30384 0.01182 0.00000 0.00000 -0.00000 2.30384 D8 -0.78257 0.00172 0.00004 0.00071 0.00077 -0.78180 D9 -0.10234 0.00859 -0.00215 -0.00323 -0.00543 -0.10776 D10 3.09444 -0.00152 -0.00211 -0.00253 -0.00466 3.08978 D11 -1.09801 -0.00106 -0.00178 0.00179 0.00002 -1.09799 D12 1.00744 -0.00117 -0.00138 0.00135 -0.00002 1.00742 D13 3.09225 -0.00099 -0.00175 0.00209 0.00035 3.09260 D14 1.32442 0.00112 0.00056 0.00735 0.00790 1.33233 D15 -2.85332 0.00101 0.00095 0.00692 0.00786 -2.84545 D16 -0.76850 0.00119 0.00059 0.00766 0.00823 -0.76027 Item Value Threshold Converged? Maximum Force 0.001207 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.011055 0.001800 NO RMS Displacement 0.004555 0.001200 NO Predicted change in Energy=-9.795653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134665 -0.323413 0.057066 2 7 0 -0.015057 -0.329419 1.512801 3 6 0 1.205182 0.041765 2.031737 4 8 0 1.377986 0.837824 2.929140 5 1 0 -0.338304 0.686241 -0.318653 6 1 0 0.793667 -0.679794 -0.392145 7 1 0 -0.943502 -0.985247 -0.256628 8 1 0 2.047268 -0.431655 1.495809 9 6 0 -1.187335 0.199218 2.206934 10 1 0 -1.365370 1.254366 1.969670 11 1 0 -2.061115 -0.384117 1.913355 12 1 0 -1.039441 0.114233 3.281335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460653 0.000000 3 C 2.414098 1.376973 0.000000 4 O 3.447519 2.304135 1.211983 0.000000 5 H 1.096373 2.119028 2.884793 3.676518 0.000000 6 H 1.091145 2.098955 2.562264 3.698043 1.775615 7 H 1.091167 2.103093 3.302758 4.343041 1.778759 8 H 2.615823 2.064928 1.104742 2.028288 3.198893 9 C 2.450141 1.461340 2.404085 2.740488 2.708622 10 H 2.768046 2.130834 2.842885 2.936000 2.571781 11 H 2.675950 2.085615 3.296072 3.788453 3.015893 12 H 3.377287 2.091388 2.570035 2.547858 3.711968 6 7 8 9 10 6 H 0.000000 7 H 1.769017 0.000000 8 H 2.279793 3.510300 0.000000 9 C 3.384116 2.744367 3.371403 0.000000 10 H 3.739062 3.185945 3.835794 1.096051 0.000000 11 H 3.681377 2.513811 4.129821 1.090853 1.780972 12 H 4.181533 3.706109 3.607475 1.087857 1.768219 11 12 11 H 0.000000 12 H 1.778634 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5929128 4.3665706 3.1360451 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.3784317943 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.44D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.001768 0.002528 0.000572 Rot= 1.000000 -0.000210 -0.000078 0.000101 Ang= -0.03 deg. 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) = -248.587024547 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002589620 -0.007871661 0.000244712 2 7 -0.004022776 0.007354872 0.003987072 3 6 0.002109443 0.008612848 -0.011257607 4 8 -0.000426353 -0.008205069 0.007427380 5 1 -0.000035955 0.000124673 -0.000050543 6 1 -0.000016193 -0.000079517 -0.000070665 7 1 -0.000056771 0.000026897 0.000074232 8 1 0.000164814 0.000124873 -0.000047380 9 6 -0.000289240 -0.000273007 0.000257612 10 1 0.000001403 0.000077884 -0.000201665 11 1 -0.000096204 0.000066491 -0.000087022 12 1 0.000078212 0.000040717 -0.000276127 ------------------------------------------------------------------- Cartesian Forces: Max 0.011257607 RMS 0.003664394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012053237 RMS 0.002343642 Search for a local minimum. Step number 14 out of a maximum of 55 on scan point 23 out of 61 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 9 10 11 12 13 14 DE= -1.15D-05 DEPred=-9.80D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D+00 6.9124D-02 Trust test= 1.18D+00 RLast= 2.30D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00240 0.00471 0.01672 0.03871 0.06553 Eigenvalues --- 0.07375 0.07570 0.07889 0.12413 0.12841 Eigenvalues --- 0.13651 0.14732 0.15740 0.16380 0.17651 Eigenvalues --- 0.18470 0.19821 0.25186 0.31579 0.31926 Eigenvalues --- 0.32629 0.34114 0.34507 0.34980 0.35115 Eigenvalues --- 0.35381 0.36412 0.41497 0.883921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-9.52762009D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22170 -1.50134 -0.84404 1.12369 Iteration 1 RMS(Cart)= 0.01127268 RMS(Int)= 0.00008287 Iteration 2 RMS(Cart)= 0.00008124 RMS(Int)= 0.00003321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003321 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000928 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76023 -0.00043 -0.00140 0.00001 -0.00140 2.75883 R2 2.07184 0.00014 0.00090 -0.00021 0.00069 2.07253 R3 2.06197 0.00004 0.00081 -0.00070 0.00010 2.06207 R4 2.06201 0.00000 -0.00010 -0.00002 -0.00012 2.06188 R5 2.60210 0.00032 0.00491 -0.00556 -0.00065 2.60145 R6 2.76153 0.00007 0.00135 -0.00064 0.00071 2.76224 R7 2.29032 0.00005 -0.00096 0.00130 0.00035 2.29066 R8 2.08766 0.00009 0.00089 -0.00057 0.00033 2.08798 R9 2.07124 0.00012 0.00069 -0.00012 0.00057 2.07181 R10 2.06141 0.00007 0.00043 -0.00041 0.00003 2.06144 R11 2.05575 -0.00027 -0.00147 0.00041 -0.00106 2.05469 A1 1.93964 0.00001 0.00009 0.00088 0.00098 1.94062 A2 1.91696 0.00013 0.00257 -0.00067 0.00190 1.91886 A3 1.92274 -0.00015 -0.00187 -0.00022 -0.00209 1.92065 A4 1.89412 -0.00000 -0.00046 0.00103 0.00058 1.89470 A5 1.89902 0.00001 -0.00051 -0.00023 -0.00073 1.89829 A6 1.89041 0.00000 0.00016 -0.00082 -0.00066 1.88975 A7 2.03427 -0.00068 -0.00298 0.00265 -0.00031 2.03395 A8 1.98911 0.00276 -0.00069 -0.00505 -0.00560 1.98352 A9 2.02012 -0.00025 0.00047 0.00147 0.00197 2.02209 A10 2.19254 0.00041 0.00275 -0.00137 0.00139 2.19393 A11 1.95750 0.00019 -0.00026 0.00031 0.00005 1.95755 A12 2.13175 -0.00010 -0.00255 0.00095 -0.00161 2.13014 A13 1.95598 -0.00021 -0.00326 0.00114 -0.00212 1.95386 A14 1.89788 0.00011 0.00056 -0.00006 0.00050 1.89838 A15 1.90901 -0.00008 -0.00048 0.00047 -0.00001 1.90900 A16 1.90332 -0.00005 -0.00100 -0.00045 -0.00145 1.90187 A17 1.88713 0.00013 0.00155 -0.00043 0.00112 1.88825 A18 1.91019 0.00010 0.00274 -0.00071 0.00203 1.91223 D1 -1.43171 -0.00112 0.01702 -0.00083 0.01617 -1.41553 D2 0.99259 0.00110 0.01346 -0.00148 0.01201 1.00460 D3 0.66445 -0.00103 0.01820 0.00059 0.01877 0.68322 D4 3.08875 0.00119 0.01465 -0.00006 0.01461 3.10335 D5 2.74536 -0.00105 0.01885 -0.00098 0.01785 2.76320 D6 -1.11353 0.00117 0.01529 -0.00162 0.01369 -1.09985 D7 2.30384 0.01205 -0.00000 0.00000 -0.00000 2.30383 D8 -0.78180 0.00187 0.00124 0.00221 0.00339 -0.77842 D9 -0.10776 0.00857 0.00391 0.00332 0.00736 -0.10040 D10 3.08978 -0.00162 0.00516 0.00552 0.01075 3.10054 D11 -1.09799 -0.00095 0.01607 0.00236 0.01840 -1.07959 D12 1.00742 -0.00106 0.01314 0.00248 0.01559 1.02300 D13 3.09260 -0.00093 0.01652 0.00186 0.01835 3.11095 D14 1.33233 0.00106 0.01104 0.00225 0.01332 1.34565 D15 -2.84545 0.00094 0.00811 0.00237 0.01051 -2.83494 D16 -0.76027 0.00108 0.01149 0.00175 0.01327 -0.74700 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.031524 0.001800 NO RMS Displacement 0.011278 0.001200 NO Predicted change in Energy=-1.190619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134134 -0.320718 0.059742 2 7 0 -0.013032 -0.332500 1.514576 3 6 0 1.206301 0.040688 2.033289 4 8 0 1.379230 0.833498 2.933785 5 1 0 -0.325509 0.692487 -0.313917 6 1 0 0.787381 -0.689714 -0.393435 7 1 0 -0.953089 -0.970515 -0.252637 8 1 0 2.049573 -0.424905 1.492039 9 6 0 -1.188151 0.195701 2.205015 10 1 0 -1.373648 1.246444 1.952988 11 1 0 -2.058678 -0.396455 1.919491 12 1 0 -1.036930 0.125988 3.279485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459912 0.000000 3 C 2.412938 1.376629 0.000000 4 O 3.447116 2.304800 1.212166 0.000000 5 H 1.096736 2.119346 2.877614 3.670639 0.000000 6 H 1.091200 2.099707 2.568652 3.706866 1.776324 7 H 1.091102 2.100907 3.303174 4.341367 1.778536 8 H 2.613601 2.064798 1.104914 2.027700 3.186073 9 C 2.445370 1.461713 2.405602 2.743964 2.708499 10 H 2.752593 2.129917 2.848936 2.951411 2.558187 11 H 2.677362 2.086315 3.296079 3.789563 3.029485 12 H 3.373622 2.091287 2.567560 2.541242 3.706694 6 7 8 9 10 6 H 0.000000 7 H 1.768590 0.000000 8 H 2.284353 3.515334 0.000000 9 C 3.382104 2.730452 3.372883 0.000000 10 H 3.731549 3.155402 3.837229 1.096352 0.000000 11 H 3.679086 2.503999 4.130527 1.090867 1.780311 12 H 4.181366 3.699356 3.609009 1.087297 1.768727 11 12 11 H 0.000000 12 H 1.779466 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6063068 4.3636451 3.1363413 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.3952948022 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.42D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.002714 0.001572 0.002199 Rot= 1.000000 -0.000669 0.000245 0.000086 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.587029821 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002696815 -0.008014447 -0.000488926 2 7 -0.004655774 0.007581756 0.004054762 3 6 0.002551766 0.009036619 -0.011104937 4 8 -0.000629957 -0.008381334 0.007248374 5 1 -0.000003319 -0.000030132 0.000050331 6 1 0.000029648 -0.000001572 -0.000005374 7 1 -0.000018082 -0.000014974 -0.000022482 8 1 0.000001656 -0.000076616 0.000061928 9 6 0.000024027 -0.000052821 0.000155713 10 1 0.000036048 -0.000020667 0.000008746 11 1 -0.000037601 -0.000026549 -0.000000945 12 1 0.000004773 0.000000738 0.000042810 ------------------------------------------------------------------- Cartesian Forces: Max 0.011104937 RMS 0.003734472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012297970 RMS 0.002386345 Search for a local minimum. Step number 15 out of a maximum of 55 on scan point 23 out of 61 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 9 10 11 12 13 14 15 DE= -5.27D-06 DEPred=-1.19D-07 R= 4.43D+01 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 5.0454D+00 1.6725D-01 Trust test= 4.43D+01 RLast= 5.58D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00232 0.00365 0.01492 0.04050 0.06551 Eigenvalues --- 0.07296 0.07385 0.07618 0.12627 0.13426 Eigenvalues --- 0.14695 0.15597 0.15935 0.16300 0.17847 Eigenvalues --- 0.18914 0.22623 0.25118 0.31277 0.32184 Eigenvalues --- 0.32680 0.33987 0.34429 0.34549 0.35323 Eigenvalues --- 0.35343 0.35941 0.39552 0.884221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 RFO step: Lambda=-3.23311861D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62777 0.77396 -0.57329 0.00039 0.17117 Iteration 1 RMS(Cart)= 0.00205897 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000572 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000572 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75883 0.00018 0.00018 0.00014 0.00032 2.75916 R2 2.07253 -0.00004 -0.00004 -0.00006 -0.00010 2.07243 R3 2.06207 0.00003 0.00017 -0.00013 0.00004 2.06211 R4 2.06188 0.00003 0.00004 0.00007 0.00011 2.06199 R5 2.60145 0.00043 0.00164 -0.00035 0.00128 2.60274 R6 2.76224 0.00004 0.00010 -0.00027 -0.00017 2.76206 R7 2.29066 -0.00019 -0.00041 0.00004 -0.00037 2.29030 R8 2.08798 0.00000 0.00012 -0.00013 -0.00001 2.08798 R9 2.07181 -0.00003 -0.00005 -0.00002 -0.00007 2.07173 R10 2.06144 0.00004 0.00013 0.00001 0.00014 2.06158 R11 2.05469 0.00004 0.00004 0.00010 0.00014 2.05484 A1 1.94062 -0.00006 -0.00041 0.00011 -0.00030 1.94032 A2 1.91886 -0.00000 0.00007 -0.00042 -0.00035 1.91851 A3 1.92065 0.00004 0.00040 0.00002 0.00042 1.92106 A4 1.89470 0.00002 -0.00033 0.00034 0.00001 1.89471 A5 1.89829 0.00001 0.00006 -0.00000 0.00006 1.89834 A6 1.88975 0.00000 0.00022 -0.00005 0.00017 1.88992 A7 2.03395 -0.00087 -0.00059 -0.00002 -0.00061 2.03334 A8 1.98352 0.00358 0.00234 -0.00010 0.00227 1.98578 A9 2.02209 -0.00078 -0.00022 0.00003 -0.00017 2.02192 A10 2.19393 0.00020 0.00015 -0.00020 -0.00005 2.19388 A11 1.95755 0.00018 -0.00000 -0.00013 -0.00014 1.95742 A12 2.13014 0.00017 -0.00011 0.00038 0.00027 2.13041 A13 1.95386 -0.00004 -0.00017 0.00027 0.00009 1.95395 A14 1.89838 0.00002 0.00017 -0.00007 0.00010 1.89848 A15 1.90900 0.00000 -0.00011 -0.00008 -0.00019 1.90881 A16 1.90187 0.00002 0.00024 -0.00006 0.00017 1.90204 A17 1.88825 0.00000 -0.00001 -0.00002 -0.00003 1.88821 A18 1.91223 -0.00001 -0.00012 -0.00003 -0.00014 1.91208 D1 -1.41553 -0.00107 -0.00327 0.00002 -0.00325 -1.41878 D2 1.00460 0.00106 -0.00137 -0.00008 -0.00144 1.00315 D3 0.68322 -0.00108 -0.00390 0.00025 -0.00365 0.67957 D4 3.10335 0.00104 -0.00200 0.00015 -0.00185 3.10151 D5 2.76320 -0.00106 -0.00334 -0.00006 -0.00340 2.75980 D6 -1.09985 0.00106 -0.00144 -0.00016 -0.00159 -1.10144 D7 2.30383 0.01230 0.00000 0.00000 0.00000 2.30383 D8 -0.77842 0.00189 -0.00078 -0.00084 -0.00163 -0.78005 D9 -0.10040 0.00834 -0.00303 0.00017 -0.00284 -0.10324 D10 3.10054 -0.00207 -0.00381 -0.00068 -0.00447 3.09606 D11 -1.07959 -0.00104 -0.00232 0.00016 -0.00217 -1.08176 D12 1.02300 -0.00103 -0.00202 0.00020 -0.00182 1.02118 D13 3.11095 -0.00102 -0.00212 0.00007 -0.00206 3.10890 D14 1.34565 0.00101 -0.00061 0.00003 -0.00057 1.34508 D15 -2.83494 0.00103 -0.00031 0.00007 -0.00023 -2.83517 D16 -0.74700 0.00103 -0.00041 -0.00005 -0.00046 -0.74746 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.005366 0.001800 NO RMS Displacement 0.002059 0.001200 NO Predicted change in Energy=-1.455115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133919 -0.320874 0.058847 2 7 0 -0.014072 -0.331372 1.513966 3 6 0 1.206178 0.041106 2.032841 4 8 0 1.379745 0.834640 2.932315 5 1 0 -0.326955 0.691745 -0.315388 6 1 0 0.789047 -0.688035 -0.392919 7 1 0 -0.951165 -0.972572 -0.254250 8 1 0 2.048877 -0.427528 1.493336 9 6 0 -1.188541 0.196181 2.205810 10 1 0 -1.373657 1.247439 1.955828 11 1 0 -2.059567 -0.395191 1.919901 12 1 0 -1.036657 0.124462 3.280132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460084 0.000000 3 C 2.413201 1.377309 0.000000 4 O 3.447203 2.305216 1.211972 0.000000 5 H 1.096682 2.119245 2.878890 3.671624 0.000000 6 H 1.091222 2.099624 2.567091 3.704679 1.776306 7 H 1.091161 2.101397 3.303401 4.342045 1.778574 8 H 2.614141 2.065292 1.104910 2.027675 3.188861 9 C 2.447249 1.461622 2.405960 2.744364 2.710047 10 H 2.755919 2.129872 2.848985 2.950449 2.561796 11 H 2.679023 2.086362 3.296695 3.790295 3.029833 12 H 3.374899 2.091126 2.567682 2.542505 3.708538 6 7 8 9 10 6 H 0.000000 7 H 1.768765 0.000000 8 H 2.283198 3.514454 0.000000 9 C 3.383207 2.733903 3.373057 0.000000 10 H 3.733625 3.160916 3.838379 1.096313 0.000000 11 H 3.680964 2.507759 4.130656 1.090940 1.780449 12 H 4.181465 3.701709 3.608027 1.087373 1.768736 11 12 11 H 0.000000 12 H 1.779498 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5976783 4.3636709 3.1352393 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.3701309844 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.43D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000891 0.000070 -0.000672 Rot= 1.000000 0.000123 -0.000110 -0.000028 Ang= 0.02 deg. 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) = -248.587031245 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002539626 -0.007939695 -0.000277431 2 7 -0.004045429 0.007510641 0.004191251 3 6 0.002140277 0.008682059 -0.011295387 4 8 -0.000627747 -0.008229047 0.007375592 5 1 -0.000002770 -0.000008627 0.000009330 6 1 0.000000176 -0.000003528 0.000001673 7 1 -0.000004371 -0.000000269 0.000000398 8 1 0.000001350 0.000002416 -0.000000582 9 6 0.000000913 -0.000024020 -0.000004347 10 1 -0.000003461 0.000002215 0.000003580 11 1 -0.000004144 0.000001801 -0.000001883 12 1 0.000005578 0.000006053 -0.000002194 ------------------------------------------------------------------- Cartesian Forces: Max 0.011295387 RMS 0.003689187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012171044 RMS 0.002360004 Search for a local minimum. Step number 16 out of a maximum of 55 on scan point 23 out of 61 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 9 10 11 12 13 14 15 16 DE= -1.42D-06 DEPred=-1.46D-06 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 9.76D-03 DXNew= 5.0454D+00 2.9281D-02 Trust test= 9.79D-01 RLast= 9.76D-03 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00235 0.00387 0.01657 0.04131 0.06553 Eigenvalues --- 0.07223 0.07381 0.07621 0.12528 0.13452 Eigenvalues --- 0.14620 0.14788 0.15842 0.16214 0.17713 Eigenvalues --- 0.18950 0.20671 0.24732 0.31322 0.32192 Eigenvalues --- 0.32492 0.33857 0.34317 0.34553 0.35300 Eigenvalues --- 0.35383 0.36018 0.43111 0.876101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 RFO step: Lambda=-2.68613032D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97920 0.02304 0.04221 -0.06508 0.04367 RFO-DIIS coefs: -0.02303 Iteration 1 RMS(Cart)= 0.00019622 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75916 0.00000 -0.00001 -0.00000 -0.00001 2.75915 R2 2.07243 -0.00001 0.00000 -0.00003 -0.00003 2.07240 R3 2.06211 0.00000 0.00001 -0.00001 0.00000 2.06211 R4 2.06199 0.00000 0.00000 0.00001 0.00001 2.06201 R5 2.60274 -0.00001 0.00002 -0.00008 -0.00006 2.60268 R6 2.76206 -0.00001 0.00001 -0.00006 -0.00005 2.76202 R7 2.29030 -0.00000 -0.00002 0.00002 0.00000 2.29030 R8 2.08798 0.00000 0.00002 -0.00001 0.00001 2.08798 R9 2.07173 0.00000 -0.00000 0.00001 0.00001 2.07174 R10 2.06158 0.00000 0.00001 0.00000 0.00001 2.06159 R11 2.05484 -0.00000 -0.00000 -0.00000 -0.00000 2.05483 A1 1.94032 -0.00001 -0.00002 -0.00005 -0.00007 1.94025 A2 1.91851 -0.00000 0.00007 -0.00006 0.00001 1.91852 A3 1.92106 0.00000 -0.00001 0.00001 -0.00000 1.92106 A4 1.89471 0.00001 -0.00001 0.00006 0.00004 1.89476 A5 1.89834 0.00000 -0.00001 0.00000 -0.00001 1.89833 A6 1.88992 0.00000 -0.00001 0.00003 0.00003 1.88995 A7 2.03334 -0.00069 0.00011 0.00000 0.00012 2.03346 A8 1.98578 0.00325 -0.00004 0.00007 0.00003 1.98581 A9 2.02192 -0.00068 0.00020 -0.00006 0.00014 2.02205 A10 2.19388 0.00017 -0.00000 0.00000 0.00000 2.19388 A11 1.95742 0.00018 0.00003 -0.00002 0.00001 1.95743 A12 2.13041 0.00018 -0.00003 0.00001 -0.00002 2.13039 A13 1.95395 0.00001 -0.00006 0.00009 0.00003 1.95398 A14 1.89848 0.00000 0.00006 -0.00002 0.00004 1.89852 A15 1.90881 -0.00001 0.00002 -0.00005 -0.00003 1.90878 A16 1.90204 -0.00000 -0.00001 -0.00002 -0.00003 1.90202 A17 1.88821 -0.00000 0.00001 -0.00006 -0.00005 1.88817 A18 1.91208 0.00000 -0.00001 0.00005 0.00004 1.91213 D1 -1.41878 -0.00105 -0.00020 0.00001 -0.00019 -1.41897 D2 1.00315 0.00105 0.00022 -0.00000 0.00022 1.00337 D3 0.67957 -0.00105 -0.00018 0.00001 -0.00017 0.67940 D4 3.10151 0.00105 0.00024 0.00000 0.00024 3.10174 D5 2.75980 -0.00105 -0.00016 0.00002 -0.00013 2.75967 D6 -1.10144 0.00106 0.00026 0.00002 0.00027 -1.10117 D7 2.30383 0.01217 0.00000 0.00000 0.00000 2.30384 D8 -0.78005 0.00189 0.00009 0.00005 0.00015 -0.77990 D9 -0.10324 0.00841 -0.00032 -0.00004 -0.00037 -0.10361 D10 3.09606 -0.00188 -0.00023 0.00000 -0.00022 3.09584 D11 -1.08176 -0.00104 0.00018 -0.00003 0.00015 -1.08161 D12 1.02118 -0.00104 0.00017 -0.00001 0.00016 1.02134 D13 3.10890 -0.00103 0.00020 0.00001 0.00022 3.10911 D14 1.34508 0.00103 0.00056 -0.00001 0.00055 1.34562 D15 -2.83517 0.00104 0.00055 0.00001 0.00055 -2.83462 D16 -0.74746 0.00104 0.00058 0.00003 0.00061 -0.74684 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-8.472976D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4601 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3773 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4616 -DE/DX = 0.0 ! ! R7 R(3,4) 1.212 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0963 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.172 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.9224 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0687 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.559 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.7671 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.2846 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5019 -DE/DX = -0.0007 ! ! A8 A(1,2,9) 113.7771 -DE/DX = 0.0033 ! ! A9 A(3,2,9) 115.8474 -DE/DX = -0.0007 ! ! A10 A(2,3,4) 125.7001 -DE/DX = 0.0002 ! ! A11 A(2,3,8) 112.1518 -DE/DX = 0.0002 ! ! A12 A(4,3,8) 122.0635 -DE/DX = 0.0002 ! ! A13 A(2,9,10) 111.9533 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.775 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.3668 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.9791 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1867 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5543 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -81.2903 -DE/DX = -0.0011 ! ! D2 D(5,1,2,9) 57.4765 -DE/DX = 0.0011 ! ! D3 D(6,1,2,3) 38.9364 -DE/DX = -0.0011 ! ! D4 D(6,1,2,9) 177.7032 -DE/DX = 0.0011 ! ! D5 D(7,1,2,3) 158.1251 -DE/DX = -0.0011 ! ! D6 D(7,1,2,9) -63.108 -DE/DX = 0.0011 ! ! D7 D(1,2,3,4) 131.9999 -DE/DX = 0.0122 ! ! D8 D(1,2,3,8) -44.6935 -DE/DX = 0.0019 ! ! D9 D(9,2,3,4) -5.9153 -DE/DX = 0.0084 ! ! D10 D(9,2,3,8) 177.3913 -DE/DX = -0.0019 ! ! D11 D(1,2,9,10) -61.9803 -DE/DX = -0.001 ! ! D12 D(1,2,9,11) 58.5092 -DE/DX = -0.001 ! ! D13 D(1,2,9,12) 178.1266 -DE/DX = -0.001 ! ! D14 D(3,2,9,10) 77.0671 -DE/DX = 0.001 ! ! D15 D(3,2,9,11) -162.4434 -DE/DX = 0.001 ! ! D16 D(3,2,9,12) -42.826 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01478465 RMS(Int)= 0.00999293 Iteration 2 RMS(Cart)= 0.00028885 RMS(Int)= 0.00998871 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00998871 Iteration 1 RMS(Cart)= 0.00603338 RMS(Int)= 0.00409561 Iteration 2 RMS(Cart)= 0.00247105 RMS(Int)= 0.00456479 Iteration 3 RMS(Cart)= 0.00101380 RMS(Int)= 0.00498526 Iteration 4 RMS(Cart)= 0.00041625 RMS(Int)= 0.00518629 Iteration 5 RMS(Cart)= 0.00017097 RMS(Int)= 0.00527297 Iteration 6 RMS(Cart)= 0.00007023 RMS(Int)= 0.00530923 Iteration 7 RMS(Cart)= 0.00002885 RMS(Int)= 0.00532423 Iteration 8 RMS(Cart)= 0.00001185 RMS(Int)= 0.00533041 Iteration 9 RMS(Cart)= 0.00000487 RMS(Int)= 0.00533295 Iteration 10 RMS(Cart)= 0.00000200 RMS(Int)= 0.00533400 Iteration 11 RMS(Cart)= 0.00000082 RMS(Int)= 0.00533443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129392 -0.326100 0.047575 2 7 0 -0.021575 -0.313073 1.503626 3 6 0 1.199704 0.061075 2.018781 4 8 0 1.372478 0.791516 2.970598 5 1 0 -0.321884 0.679926 -0.344291 6 1 0 0.798204 -0.697988 -0.390662 7 1 0 -0.942408 -0.984841 -0.261806 8 1 0 2.041594 -0.409894 1.480039 9 6 0 -1.189580 0.204675 2.213553 10 1 0 -1.385343 1.255317 1.969118 11 1 0 -2.060625 -0.391810 1.938485 12 1 0 -1.021860 0.131197 3.285405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460095 0.000000 3 C 2.408745 1.377278 0.000000 4 O 3.471130 2.305539 1.212168 0.000000 5 H 1.096677 2.119204 2.877900 3.724487 0.000000 6 H 1.091231 2.099648 2.557888 3.721086 1.776342 7 H 1.091170 2.101417 3.299039 4.354604 1.778567 8 H 2.602336 2.065574 1.104914 2.028022 3.178351 9 C 2.469247 1.461608 2.401507 2.735259 2.742503 10 H 2.787584 2.129881 2.848007 2.970462 2.610341 11 H 2.703612 2.086391 3.292612 3.775144 3.063152 12 H 3.389567 2.091096 2.558242 2.503593 3.737079 6 7 8 9 10 6 H 0.000000 7 H 1.768790 0.000000 8 H 2.264628 3.502693 0.000000 9 C 3.398238 2.757435 3.369900 0.000000 10 H 3.761893 3.192416 3.841357 1.096321 0.000000 11 H 3.700212 2.538381 4.127796 1.090952 1.780441 12 H 4.184931 3.719484 3.596788 1.087380 1.768721 11 12 11 H 0.000000 12 H 1.779539 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6119035 4.3599545 3.1103892 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.2535619379 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.50D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.006621 0.024663 0.002998 Rot= 0.999986 -0.004168 0.001970 0.002415 Ang= -0.60 deg. 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) = -248.588699534 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000410670 -0.006347379 0.000473662 2 7 0.000732563 0.009817403 0.003677691 3 6 0.001499170 -0.000117137 -0.003191254 4 8 -0.000514771 -0.005055952 0.003770929 5 1 -0.000191214 -0.000196056 -0.000321064 6 1 -0.000064251 0.000043722 0.000456916 7 1 -0.000034190 0.000012705 -0.000093619 8 1 0.000084570 0.002457252 -0.002057797 9 6 -0.001304239 -0.000513191 -0.002301578 10 1 -0.000052765 -0.000054188 -0.000024760 11 1 -0.000129037 0.000084588 -0.000082750 12 1 0.000384835 -0.000131766 -0.000306375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009817403 RMS 0.002482490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006623034 RMS 0.001649196 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00386 0.01656 0.04112 0.06551 Eigenvalues --- 0.07223 0.07382 0.07621 0.12529 0.13451 Eigenvalues --- 0.14632 0.14783 0.15843 0.16215 0.17734 Eigenvalues --- 0.18926 0.20682 0.24731 0.31333 0.32196 Eigenvalues --- 0.32488 0.33857 0.34318 0.34552 0.35302 Eigenvalues --- 0.35383 0.36021 0.43114 0.876091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.52629437D-04 EMin= 2.34566828D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02019091 RMS(Int)= 0.00060599 Iteration 2 RMS(Cart)= 0.00070158 RMS(Int)= 0.00031318 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00031318 Iteration 1 RMS(Cart)= 0.00004908 RMS(Int)= 0.00003408 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00003798 Iteration 3 RMS(Cart)= 0.00000836 RMS(Int)= 0.00004151 Iteration 4 RMS(Cart)= 0.00000345 RMS(Int)= 0.00004321 Iteration 5 RMS(Cart)= 0.00000142 RMS(Int)= 0.00004394 Iteration 6 RMS(Cart)= 0.00000059 RMS(Int)= 0.00004425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75918 -0.00040 0.00000 -0.00162 -0.00162 2.75756 R2 2.07242 -0.00003 0.00000 -0.00116 -0.00116 2.07126 R3 2.06213 -0.00025 0.00000 -0.00014 -0.00014 2.06198 R4 2.06201 0.00004 0.00000 -0.00011 -0.00011 2.06190 R5 2.60268 -0.00034 0.00000 -0.00833 -0.00833 2.59434 R6 2.76204 -0.00066 0.00000 -0.00408 -0.00408 2.75796 R7 2.29067 -0.00016 0.00000 0.00193 0.00193 2.29260 R8 2.08798 0.00002 0.00000 0.00062 0.00062 2.08860 R9 2.07175 -0.00004 0.00000 0.00001 0.00001 2.07176 R10 2.06160 0.00008 0.00000 0.00050 0.00050 2.06210 R11 2.05485 -0.00023 0.00000 -0.00039 -0.00039 2.05446 A1 1.94025 0.00066 0.00000 -0.00139 -0.00139 1.93887 A2 1.91852 -0.00069 0.00000 -0.00065 -0.00065 1.91787 A3 1.92107 0.00009 0.00000 0.00202 0.00202 1.92308 A4 1.89476 0.00008 0.00000 -0.00074 -0.00074 1.89402 A5 1.89833 -0.00030 0.00000 -0.00080 -0.00079 1.89753 A6 1.88994 0.00015 0.00000 0.00159 0.00159 1.89153 A7 2.02740 0.00151 0.00000 0.02406 0.02389 2.05129 A8 2.01365 -0.00149 0.00000 -0.01237 -0.01301 2.00064 A9 2.01607 0.00157 0.00000 0.01775 0.01751 2.03358 A10 2.19418 -0.00061 0.00000 0.00182 0.00074 2.19493 A11 1.95787 0.00023 0.00000 0.00135 0.00027 1.95813 A12 2.13071 0.00031 0.00000 -0.00083 -0.00191 2.12880 A13 1.95398 0.00012 0.00000 0.00011 0.00010 1.95408 A14 1.89853 0.00021 0.00000 0.00243 0.00243 1.90096 A15 1.90878 -0.00068 0.00000 -0.00369 -0.00369 1.90509 A16 1.90201 -0.00011 0.00000 -0.00039 -0.00039 1.90162 A17 1.88817 0.00023 0.00000 -0.00057 -0.00057 1.88760 A18 1.91213 0.00024 0.00000 0.00218 0.00218 1.91431 D1 -1.42799 -0.00140 0.00000 -0.04298 -0.04289 -1.47088 D2 1.01242 0.00132 0.00000 0.00295 0.00286 1.01528 D3 0.67039 -0.00133 0.00000 -0.04523 -0.04514 0.62525 D4 3.11080 0.00139 0.00000 0.00070 0.00061 3.11141 D5 2.75066 -0.00151 0.00000 -0.04242 -0.04233 2.70833 D6 -1.09212 0.00121 0.00000 0.00351 0.00342 -1.08870 D7 2.40855 0.00662 0.00000 0.00000 0.00000 2.40856 D8 -0.76391 0.00384 0.00000 0.08539 0.08564 -0.67826 D9 -0.03088 0.00513 0.00000 -0.03389 -0.03445 -0.06533 D10 3.07985 0.00235 0.00000 0.05150 0.05119 3.13104 D11 -1.09051 -0.00141 0.00000 -0.00443 -0.00429 -1.09480 D12 1.01243 -0.00134 0.00000 -0.00323 -0.00310 1.00933 D13 3.10021 -0.00132 0.00000 -0.00132 -0.00119 3.09902 D14 1.35451 0.00127 0.00000 0.04388 0.04374 1.39825 D15 -2.82574 0.00135 0.00000 0.04507 0.04494 -2.78080 D16 -0.73796 0.00137 0.00000 0.04698 0.04685 -0.69111 Item Value Threshold Converged? Maximum Force 0.003350 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.046930 0.001800 NO RMS Displacement 0.020148 0.001200 NO Predicted change in Energy=-3.744169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133194 -0.324241 0.052542 2 7 0 -0.014374 -0.298854 1.506714 3 6 0 1.206100 0.037386 2.037892 4 8 0 1.388241 0.766682 2.990144 5 1 0 -0.339711 0.676563 -0.343810 6 1 0 0.796076 -0.687113 -0.389501 7 1 0 -0.941135 -0.993340 -0.247555 8 1 0 2.045161 -0.392940 1.461394 9 6 0 -1.191048 0.209881 2.204292 10 1 0 -1.398457 1.255805 1.949426 11 1 0 -2.054556 -0.399215 1.932067 12 1 0 -1.023789 0.149386 3.276817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459238 0.000000 3 C 2.422002 1.372867 0.000000 4 O 3.483444 2.302881 1.213191 0.000000 5 H 1.096063 2.117007 2.910427 3.756220 0.000000 6 H 1.091155 2.098381 2.566175 3.726416 1.775306 7 H 1.091110 2.102059 3.300951 4.359629 1.777513 8 H 2.595152 2.062182 1.105239 2.028138 3.176510 9 C 2.456496 1.459448 2.409100 2.753239 2.726792 10 H 2.774095 2.128060 2.876818 3.014634 2.591408 11 H 2.688842 2.086466 3.291458 3.785722 3.045917 12 H 3.378377 2.086409 2.553406 2.506217 3.722206 6 7 8 9 10 6 H 0.000000 7 H 1.769696 0.000000 8 H 2.252235 3.492699 0.000000 9 C 3.388366 2.742581 3.374662 0.000000 10 H 3.749864 3.177187 3.849031 1.096326 0.000000 11 H 3.687637 2.518619 4.126652 1.091215 1.780409 12 H 4.177742 3.705921 3.606707 1.087173 1.768192 11 12 11 H 0.000000 12 H 1.780954 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6803849 4.3267842 3.0959703 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.2084274412 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.52D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.014699 0.007961 0.009323 Rot= 0.999989 -0.002086 0.001314 0.004052 Ang= -0.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.589039624 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002301191 -0.006759851 0.000804610 2 7 -0.003044520 0.006302975 0.002795763 3 6 0.002544912 0.009040477 -0.009769190 4 8 -0.000902728 -0.008084453 0.005896985 5 1 -0.000156093 0.000199837 -0.000211342 6 1 -0.000109204 -0.000047302 0.000123095 7 1 -0.000057772 -0.000134378 0.000009009 8 1 -0.000247056 -0.000406593 0.000256808 9 6 -0.000276525 -0.000198962 0.000149765 10 1 0.000082985 -0.000017636 -0.000200704 11 1 0.000022526 0.000117083 0.000056531 12 1 -0.000157715 -0.000011197 0.000088670 ------------------------------------------------------------------- Cartesian Forces: Max 0.009769190 RMS 0.003307110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010823865 RMS 0.002118860 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.40D-04 DEPred=-3.74D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 5.0454D+00 4.6640D-01 Trust test= 9.08D-01 RLast= 1.55D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00390 0.01649 0.04805 0.06529 Eigenvalues --- 0.07225 0.07374 0.07636 0.12530 0.13454 Eigenvalues --- 0.14339 0.14768 0.15848 0.16197 0.17771 Eigenvalues --- 0.18863 0.20285 0.24684 0.31440 0.32116 Eigenvalues --- 0.32477 0.33860 0.34320 0.34552 0.35330 Eigenvalues --- 0.35382 0.35950 0.43127 0.876001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31722242D-05 EMin= 2.35865899D-03 Quartic linear search produced a step of -0.08237. Iteration 1 RMS(Cart)= 0.00386747 RMS(Int)= 0.00002538 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00002264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002264 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75756 -0.00077 0.00013 -0.00279 -0.00265 2.75491 R2 2.07126 0.00029 0.00010 0.00086 0.00095 2.07221 R3 2.06198 -0.00013 0.00001 -0.00031 -0.00030 2.06169 R4 2.06190 0.00012 0.00001 0.00058 0.00059 2.06249 R5 2.59434 -0.00002 0.00069 -0.00025 0.00044 2.59478 R6 2.75796 0.00027 0.00034 0.00076 0.00110 2.75906 R7 2.29260 -0.00037 -0.00016 -0.00037 -0.00053 2.29207 R8 2.08860 -0.00016 -0.00005 -0.00062 -0.00067 2.08793 R9 2.07176 0.00001 -0.00000 0.00007 0.00007 2.07183 R10 2.06210 -0.00010 -0.00004 -0.00033 -0.00037 2.06172 R11 2.05446 0.00006 0.00003 0.00005 0.00008 2.05454 A1 1.93887 0.00025 0.00011 0.00217 0.00229 1.94116 A2 1.91787 -0.00013 0.00005 -0.00038 -0.00033 1.91755 A3 1.92308 -0.00012 -0.00017 -0.00034 -0.00051 1.92257 A4 1.89402 0.00004 0.00006 0.00058 0.00064 1.89466 A5 1.89753 -0.00005 0.00007 -0.00077 -0.00071 1.89683 A6 1.89153 0.00000 -0.00013 -0.00134 -0.00147 1.89006 A7 2.05129 -0.00075 -0.00197 0.00171 -0.00024 2.05105 A8 2.00064 0.00237 0.00107 -0.00305 -0.00192 1.99872 A9 2.03358 -0.00018 -0.00144 0.00264 0.00122 2.03480 A10 2.19493 -0.00026 -0.00006 -0.00155 -0.00154 2.19338 A11 1.95813 0.00019 -0.00002 -0.00049 -0.00043 1.95770 A12 2.12880 0.00055 0.00016 0.00219 0.00242 2.13122 A13 1.95408 -0.00035 -0.00001 -0.00228 -0.00228 1.95180 A14 1.90096 0.00011 -0.00020 0.00029 0.00009 1.90104 A15 1.90509 0.00029 0.00030 0.00186 0.00217 1.90725 A16 1.90162 -0.00000 0.00003 -0.00076 -0.00073 1.90088 A17 1.88760 0.00007 0.00005 0.00104 0.00109 1.88869 A18 1.91431 -0.00013 -0.00018 -0.00013 -0.00031 1.91399 D1 -1.47088 -0.00107 0.00353 -0.00781 -0.00429 -1.47517 D2 1.01528 0.00095 -0.00024 -0.00497 -0.00520 1.01008 D3 0.62525 -0.00094 0.00372 -0.00594 -0.00223 0.62303 D4 3.11141 0.00108 -0.00005 -0.00309 -0.00314 3.10827 D5 2.70833 -0.00110 0.00349 -0.00804 -0.00456 2.70377 D6 -1.08870 0.00093 -0.00028 -0.00519 -0.00547 -1.09417 D7 2.40856 0.01082 -0.00000 0.00000 -0.00000 2.40855 D8 -0.67826 0.00104 -0.00705 -0.00307 -0.01015 -0.68841 D9 -0.06533 0.00782 0.00284 -0.00077 0.00211 -0.06322 D10 3.13104 -0.00196 -0.00422 -0.00384 -0.00803 3.12300 D11 -1.09480 -0.00081 0.00035 0.00409 0.00444 -1.09036 D12 1.00933 -0.00096 0.00026 0.00188 0.00213 1.01146 D13 3.09902 -0.00087 0.00010 0.00300 0.00308 3.10210 D14 1.39825 0.00096 -0.00360 0.00657 0.00298 1.40123 D15 -2.78080 0.00081 -0.00370 0.00436 0.00067 -2.78013 D16 -0.69111 0.00089 -0.00386 0.00547 0.00163 -0.68949 Item Value Threshold Converged? Maximum Force 0.000766 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.012741 0.001800 NO RMS Displacement 0.003864 0.001200 NO Predicted change in Energy=-9.477612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133586 -0.322175 0.053863 2 7 0 -0.013223 -0.298821 1.506532 3 6 0 1.207924 0.037715 2.036571 4 8 0 1.388917 0.765915 2.989523 5 1 0 -0.345791 0.677811 -0.342945 6 1 0 0.796252 -0.681509 -0.389489 7 1 0 -0.938647 -0.995338 -0.246015 8 1 0 2.045679 -0.399683 1.464193 9 6 0 -1.190803 0.209687 2.203965 10 1 0 -1.398656 1.254481 1.944697 11 1 0 -2.053629 -0.400392 1.932576 12 1 0 -1.025124 0.152309 3.276951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457834 0.000000 3 C 2.420806 1.373099 0.000000 4 O 3.481386 2.301939 1.212909 0.000000 5 H 1.096568 2.117776 2.913049 3.757967 0.000000 6 H 1.090999 2.096805 2.563693 3.723440 1.776001 7 H 1.091421 2.100706 3.299268 4.357553 1.777724 8 H 2.596966 2.061806 1.104883 2.028937 3.185258 9 C 2.454287 1.460029 2.410702 2.753442 2.723956 10 H 2.767941 2.127007 2.878058 3.016773 2.583482 11 H 2.687424 2.086885 3.292489 3.785305 3.042570 12 H 3.377613 2.088503 2.556986 2.507334 3.720389 6 7 8 9 10 6 H 0.000000 7 H 1.768884 0.000000 8 H 2.253138 3.490820 0.000000 9 C 3.386534 2.741909 3.375412 0.000000 10 H 3.743541 3.173722 3.851050 1.096366 0.000000 11 H 3.686846 2.518611 4.125980 1.091017 1.779815 12 H 4.177971 3.706192 3.608410 1.087217 1.768957 11 12 11 H 0.000000 12 H 1.780630 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6823336 4.3289611 3.0977159 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.2356877468 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.51D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000058 0.001418 -0.000291 Rot= 1.000000 -0.000179 -0.000139 -0.000005 Ang= -0.03 deg. 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) = -248.589049011 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001971209 -0.007138696 -0.000086012 2 7 -0.003338128 0.006585124 0.003256593 3 6 0.001793401 0.008197903 -0.008931792 4 8 -0.000492700 -0.007662448 0.005862879 5 1 -0.000002830 0.000004043 0.000025030 6 1 0.000023646 0.000017548 -0.000008049 7 1 -0.000014322 0.000014504 -0.000044307 8 1 0.000006144 -0.000028053 -0.000018867 9 6 0.000062156 0.000055928 -0.000022112 10 1 -0.000003190 -0.000009496 -0.000001423 11 1 -0.000022956 -0.000022755 -0.000021724 12 1 0.000017568 -0.000013603 -0.000010214 ------------------------------------------------------------------- Cartesian Forces: Max 0.008931792 RMS 0.003177653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010557831 RMS 0.002053720 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 24 out of 61 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 DE= -9.39D-06 DEPred=-9.48D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D+00 5.7959D-02 Trust test= 9.91D-01 RLast= 1.93D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00235 0.00380 0.01649 0.04741 0.06605 Eigenvalues --- 0.07232 0.07406 0.07654 0.12543 0.13372 Eigenvalues --- 0.14482 0.14814 0.15818 0.16382 0.18000 Eigenvalues --- 0.18864 0.20129 0.24584 0.31950 0.32005 Eigenvalues --- 0.32476 0.33864 0.34323 0.34561 0.35373 Eigenvalues --- 0.35501 0.35982 0.43219 0.874061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.99071228D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00881 -0.00881 Iteration 1 RMS(Cart)= 0.00074833 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75491 0.00006 -0.00002 0.00038 0.00035 2.75526 R2 2.07221 -0.00000 0.00001 -0.00001 -0.00000 2.07221 R3 2.06169 0.00002 -0.00000 0.00002 0.00002 2.06170 R4 2.06249 0.00001 0.00001 0.00001 0.00002 2.06250 R5 2.59478 0.00009 0.00000 0.00036 0.00036 2.59514 R6 2.75906 -0.00007 0.00001 -0.00026 -0.00025 2.75880 R7 2.29207 -0.00007 -0.00000 -0.00012 -0.00012 2.29194 R8 2.08793 0.00003 -0.00001 0.00003 0.00003 2.08795 R9 2.07183 -0.00001 0.00000 -0.00002 -0.00002 2.07181 R10 2.06172 0.00004 -0.00000 0.00011 0.00011 2.06183 R11 2.05454 -0.00001 0.00000 0.00001 0.00001 2.05455 A1 1.94116 -0.00006 0.00002 -0.00043 -0.00041 1.94075 A2 1.91755 -0.00000 -0.00000 -0.00007 -0.00007 1.91747 A3 1.92257 0.00008 -0.00000 0.00051 0.00051 1.92308 A4 1.89466 0.00000 0.00001 -0.00007 -0.00006 1.89460 A5 1.89683 -0.00002 -0.00001 -0.00012 -0.00013 1.89670 A6 1.89006 -0.00001 -0.00001 0.00019 0.00017 1.89023 A7 2.05105 -0.00065 -0.00000 -0.00075 -0.00075 2.05030 A8 1.99872 0.00265 -0.00002 0.00000 -0.00001 1.99870 A9 2.03480 -0.00055 0.00001 -0.00012 -0.00011 2.03469 A10 2.19338 0.00011 -0.00001 -0.00010 -0.00011 2.19327 A11 1.95770 0.00010 -0.00000 -0.00017 -0.00017 1.95753 A12 2.13122 0.00015 0.00002 0.00029 0.00031 2.13153 A13 1.95180 0.00001 -0.00002 0.00016 0.00014 1.95193 A14 1.90104 -0.00002 0.00000 -0.00004 -0.00004 1.90100 A15 1.90725 -0.00003 0.00002 -0.00017 -0.00015 1.90710 A16 1.90088 0.00000 -0.00001 -0.00001 -0.00001 1.90087 A17 1.88869 0.00002 0.00001 0.00007 0.00008 1.88877 A18 1.91399 0.00002 -0.00000 -0.00002 -0.00002 1.91397 D1 -1.47517 -0.00095 -0.00004 0.00018 0.00014 -1.47503 D2 1.01008 0.00096 -0.00005 -0.00111 -0.00115 1.00893 D3 0.62303 -0.00098 -0.00002 -0.00023 -0.00025 0.62277 D4 3.10827 0.00092 -0.00003 -0.00152 -0.00154 3.10673 D5 2.70377 -0.00094 -0.00004 0.00027 0.00023 2.70400 D6 -1.09417 0.00097 -0.00005 -0.00101 -0.00106 -1.09523 D7 2.40855 0.01056 -0.00000 0.00000 0.00000 2.40856 D8 -0.68841 0.00156 -0.00009 -0.00067 -0.00076 -0.68917 D9 -0.06322 0.00743 0.00002 0.00128 0.00129 -0.06193 D10 3.12300 -0.00158 -0.00007 0.00060 0.00053 3.12353 D11 -1.09036 -0.00092 0.00004 -0.00059 -0.00055 -1.09091 D12 1.01146 -0.00092 0.00002 -0.00052 -0.00050 1.01097 D13 3.10210 -0.00092 0.00003 -0.00067 -0.00064 3.10146 D14 1.40123 0.00092 0.00003 -0.00210 -0.00208 1.39916 D15 -2.78013 0.00091 0.00001 -0.00203 -0.00203 -2.78215 D16 -0.68949 0.00091 0.00001 -0.00218 -0.00217 -0.69166 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-2.560716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133609 -0.322609 0.054009 2 7 0 -0.013485 -0.299402 1.506888 3 6 0 1.207907 0.038000 2.036305 4 8 0 1.388813 0.766336 2.989086 5 1 0 -0.346249 0.677492 -0.342272 6 1 0 0.796661 -0.681040 -0.389187 7 1 0 -0.938244 -0.995953 -0.246633 8 1 0 2.045493 -0.399596 1.463803 9 6 0 -1.190770 0.209782 2.204046 10 1 0 -1.397699 1.254877 1.945299 11 1 0 -2.054052 -0.399472 1.932025 12 1 0 -1.025450 0.151584 3.277050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458021 0.000000 3 C 2.420579 1.373289 0.000000 4 O 3.481127 2.301987 1.212844 0.000000 5 H 1.096566 2.117651 2.912384 3.757163 0.000000 6 H 1.091007 2.096922 2.563036 3.722669 1.775965 7 H 1.091429 2.101237 3.299520 4.357836 1.777646 8 H 2.596523 2.061865 1.104897 2.029067 3.184722 9 C 2.454321 1.459896 2.410664 2.753232 2.723179 10 H 2.768278 2.126978 2.877196 3.015428 2.583003 11 H 2.687183 2.086784 3.292816 3.785473 3.041195 12 H 3.377607 2.088285 2.557388 2.507889 3.719863 6 7 8 9 10 6 H 0.000000 7 H 1.769007 0.000000 8 H 2.252191 3.490547 0.000000 9 C 3.386488 2.742881 3.375307 0.000000 10 H 3.743369 3.175201 3.850284 1.096354 0.000000 11 H 3.686986 2.519398 4.126197 1.091074 1.779845 12 H 4.177875 3.706856 3.608650 1.087223 1.769006 11 12 11 H 0.000000 12 H 1.780667 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6814098 4.3295152 3.0980146 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.2365800029 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.51D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000310 -0.000660 -0.000001 Rot= 1.000000 0.000093 -0.000033 -0.000039 Ang= 0.01 deg. 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) = -248.589049275 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001966129 -0.007058720 -0.000035925 2 7 -0.003174654 0.006590269 0.003095298 3 6 0.001656415 0.008050780 -0.008919159 4 8 -0.000455093 -0.007600893 0.005869137 5 1 -0.000001029 0.000000058 -0.000002102 6 1 0.000005630 0.000004934 -0.000006656 7 1 -0.000002562 -0.000000684 0.000005040 8 1 0.000014555 0.000004695 -0.000006680 9 6 -0.000011635 0.000011059 0.000012894 10 1 0.000000153 0.000000460 -0.000003069 11 1 0.000004209 -0.000001318 -0.000004173 12 1 -0.000002116 -0.000000641 -0.000004605 ------------------------------------------------------------------- Cartesian Forces: Max 0.008919159 RMS 0.003146082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010515240 RMS 0.002045063 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 24 out of 61 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= -2.64D-07 DEPred=-2.56D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.81D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00226 0.00367 0.01530 0.04896 0.06585 Eigenvalues --- 0.07212 0.07408 0.07581 0.12556 0.13563 Eigenvalues --- 0.14435 0.14955 0.15981 0.17028 0.18029 Eigenvalues --- 0.18859 0.20074 0.24594 0.31838 0.32316 Eigenvalues --- 0.32457 0.33879 0.34322 0.34574 0.35353 Eigenvalues --- 0.35524 0.36013 0.42352 0.869901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.95364832D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21728 -0.20973 -0.00755 Iteration 1 RMS(Cart)= 0.00026063 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75526 -0.00001 0.00006 -0.00009 -0.00003 2.75523 R2 2.07221 0.00000 0.00001 -0.00000 0.00000 2.07221 R3 2.06170 0.00001 0.00000 0.00002 0.00002 2.06172 R4 2.06250 0.00000 0.00001 -0.00000 0.00000 2.06251 R5 2.59514 0.00001 0.00008 -0.00006 0.00002 2.59516 R6 2.75880 0.00001 -0.00005 0.00009 0.00004 2.75885 R7 2.29194 -0.00002 -0.00003 0.00000 -0.00003 2.29192 R8 2.08795 0.00001 0.00000 0.00003 0.00003 2.08799 R9 2.07181 0.00000 -0.00000 0.00001 0.00000 2.07181 R10 2.06183 -0.00000 0.00002 -0.00003 -0.00001 2.06183 R11 2.05455 -0.00001 0.00000 -0.00002 -0.00002 2.05454 A1 1.94075 0.00000 -0.00007 0.00005 -0.00002 1.94073 A2 1.91747 0.00001 -0.00002 0.00007 0.00005 1.91752 A3 1.92308 -0.00001 0.00011 -0.00012 -0.00001 1.92307 A4 1.89460 -0.00001 -0.00001 -0.00004 -0.00005 1.89455 A5 1.89670 0.00000 -0.00003 0.00002 -0.00002 1.89668 A6 1.89023 0.00000 0.00003 0.00002 0.00004 1.89028 A7 2.05030 -0.00059 -0.00016 0.00017 0.00000 2.05030 A8 1.99870 0.00262 -0.00002 -0.00007 -0.00009 1.99861 A9 2.03469 -0.00057 -0.00002 0.00000 -0.00001 2.03468 A10 2.19327 0.00012 -0.00004 0.00003 -0.00001 2.19326 A11 1.95753 0.00012 -0.00004 0.00007 0.00003 1.95756 A12 2.13153 0.00011 0.00009 -0.00011 -0.00002 2.13151 A13 1.95193 -0.00000 0.00001 -0.00004 -0.00003 1.95191 A14 1.90100 -0.00001 -0.00001 -0.00005 -0.00006 1.90094 A15 1.90710 0.00001 -0.00002 0.00005 0.00003 1.90714 A16 1.90087 0.00000 -0.00001 0.00001 0.00000 1.90087 A17 1.88877 0.00000 0.00003 0.00001 0.00003 1.88881 A18 1.91397 0.00000 -0.00001 0.00003 0.00002 1.91399 D1 -1.47503 -0.00095 -0.00000 -0.00032 -0.00032 -1.47535 D2 1.00893 0.00095 -0.00029 -0.00017 -0.00046 1.00847 D3 0.62277 -0.00095 -0.00007 -0.00028 -0.00035 0.62242 D4 3.10673 0.00095 -0.00036 -0.00014 -0.00050 3.10623 D5 2.70400 -0.00095 0.00002 -0.00029 -0.00028 2.70373 D6 -1.09523 0.00095 -0.00027 -0.00015 -0.00042 -1.09565 D7 2.40856 0.01052 0.00000 0.00000 0.00000 2.40856 D8 -0.68917 0.00157 -0.00024 0.00031 0.00006 -0.68911 D9 -0.06193 0.00738 0.00030 -0.00011 0.00018 -0.06175 D10 3.12353 -0.00156 0.00005 0.00018 0.00024 3.12377 D11 -1.09091 -0.00093 -0.00009 -0.00016 -0.00024 -1.09115 D12 1.01097 -0.00093 -0.00009 -0.00021 -0.00030 1.01066 D13 3.10146 -0.00093 -0.00012 -0.00017 -0.00029 3.10117 D14 1.39916 0.00093 -0.00043 0.00005 -0.00038 1.39878 D15 -2.78215 0.00093 -0.00044 0.00000 -0.00044 -2.78259 D16 -0.69166 0.00093 -0.00046 0.00004 -0.00042 -0.69208 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-3.359802D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.458 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0966 -DE/DX = 0.0 ! ! R3 R(1,6) 1.091 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3733 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4599 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2128 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.1966 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.863 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1845 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.5525 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.6726 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.3025 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.4734 -DE/DX = -0.0006 ! ! A8 A(1,2,9) 114.5173 -DE/DX = 0.0026 ! ! A9 A(3,2,9) 116.5791 -DE/DX = -0.0006 ! ! A10 A(2,3,4) 125.6652 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 112.1579 -DE/DX = 0.0001 ! ! A12 A(4,3,8) 122.1278 -DE/DX = 0.0001 ! ! A13 A(2,9,10) 111.8376 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.9194 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.2689 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.9119 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2188 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6622 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -84.513 -DE/DX = -0.001 ! ! D2 D(5,1,2,9) 57.8072 -DE/DX = 0.0009 ! ! D3 D(6,1,2,3) 35.6823 -DE/DX = -0.001 ! ! D4 D(6,1,2,9) 178.0025 -DE/DX = 0.0009 ! ! D5 D(7,1,2,3) 154.9279 -DE/DX = -0.001 ! ! D6 D(7,1,2,9) -62.752 -DE/DX = 0.001 ! ! D7 D(1,2,3,4) 138.0001 -DE/DX = 0.0105 ! ! D8 D(1,2,3,8) -39.4865 -DE/DX = 0.0016 ! ! D9 D(9,2,3,4) -3.5482 -DE/DX = 0.0074 ! ! D10 D(9,2,3,8) 178.9653 -DE/DX = -0.0016 ! ! D11 D(1,2,9,10) -62.5045 -DE/DX = -0.0009 ! ! D12 D(1,2,9,11) 57.9241 -DE/DX = -0.0009 ! ! D13 D(1,2,9,12) 177.7008 -DE/DX = -0.0009 ! ! D14 D(3,2,9,10) 80.1658 -DE/DX = 0.0009 ! ! D15 D(3,2,9,11) -159.4057 -DE/DX = 0.0009 ! ! D16 D(3,2,9,12) -39.6289 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01446722 RMS(Int)= 0.01003601 Iteration 2 RMS(Cart)= 0.00028989 RMS(Int)= 0.01003182 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.01003182 Iteration 1 RMS(Cart)= 0.00595899 RMS(Int)= 0.00415009 Iteration 2 RMS(Cart)= 0.00246281 RMS(Int)= 0.00462678 Iteration 3 RMS(Cart)= 0.00101960 RMS(Int)= 0.00505815 Iteration 4 RMS(Cart)= 0.00042245 RMS(Int)= 0.00526646 Iteration 5 RMS(Cart)= 0.00017509 RMS(Int)= 0.00535715 Iteration 6 RMS(Cart)= 0.00007258 RMS(Int)= 0.00539545 Iteration 7 RMS(Cart)= 0.00003009 RMS(Int)= 0.00541144 Iteration 8 RMS(Cart)= 0.00001247 RMS(Int)= 0.00541809 Iteration 9 RMS(Cart)= 0.00000517 RMS(Int)= 0.00542085 Iteration 10 RMS(Cart)= 0.00000214 RMS(Int)= 0.00542200 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00542247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129315 -0.327596 0.043967 2 7 0 -0.020394 -0.281083 1.497171 3 6 0 1.201876 0.058673 2.023076 4 8 0 1.381981 0.719939 3.023940 5 1 0 -0.342727 0.665330 -0.369601 6 1 0 0.805675 -0.689267 -0.386519 7 1 0 -0.929092 -1.008710 -0.252122 8 1 0 2.038610 -0.381273 1.451094 9 6 0 -1.191784 0.218452 2.211107 10 1 0 -1.409335 1.262642 1.957442 11 1 0 -2.054371 -0.396189 1.949181 12 1 0 -1.011810 0.159083 3.281684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458022 0.000000 3 C 2.416226 1.373301 0.000000 4 O 3.501655 2.302114 1.213029 0.000000 5 H 1.096579 2.117648 2.911826 3.807062 0.000000 6 H 1.091022 2.096972 2.553925 3.734865 1.775964 7 H 1.091434 2.101237 3.294974 4.365990 1.777649 8 H 2.585109 2.061955 1.104916 2.029205 3.175071 9 C 2.474571 1.459929 2.406344 2.745260 2.753298 10 H 2.797980 2.126991 2.876155 3.037003 2.628604 11 H 2.709315 2.086774 3.288694 3.769531 3.071367 12 H 3.390939 2.088334 2.548448 2.472090 3.746444 6 7 8 9 10 6 H 0.000000 7 H 1.769046 0.000000 8 H 2.234236 3.478775 0.000000 9 C 3.400214 2.764494 3.372348 0.000000 10 H 3.769664 3.204972 3.853202 1.096360 0.000000 11 H 3.704221 2.546992 4.123203 1.091075 1.779848 12 H 4.180749 3.722683 3.598348 1.087222 1.769035 11 12 11 H 0.000000 12 H 1.780681 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6917841 4.3270896 3.0767430 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1373786052 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.58D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.006381 0.024117 0.002522 Rot= 0.999986 -0.004162 0.001866 0.002641 Ang= -0.60 deg. 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) = -248.590430934 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737652 -0.005365092 0.000560912 2 7 0.001176716 0.008935723 0.002621224 3 6 0.001128689 -0.001388492 -0.001378354 4 8 -0.000296372 -0.003971868 0.002508618 5 1 -0.000184291 -0.000190777 -0.000334853 6 1 -0.000071277 0.000049030 0.000420566 7 1 -0.000023054 0.000003382 -0.000043354 8 1 0.000127515 0.002586406 -0.001862338 9 6 -0.001307134 -0.000520644 -0.002109243 10 1 -0.000056551 -0.000064064 -0.000055908 11 1 -0.000126648 0.000083722 -0.000051811 12 1 0.000370060 -0.000157325 -0.000275459 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935723 RMS 0.002122954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004957665 RMS 0.001387620 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00226 0.00367 0.01527 0.04880 0.06584 Eigenvalues --- 0.07211 0.07409 0.07580 0.12558 0.13564 Eigenvalues --- 0.14434 0.14945 0.15983 0.17017 0.18052 Eigenvalues --- 0.18832 0.20054 0.24597 0.31838 0.32324 Eigenvalues --- 0.32454 0.33879 0.34323 0.34572 0.35352 Eigenvalues --- 0.35527 0.36015 0.42352 0.869901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.71708798D-04 EMin= 2.26202293D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01867517 RMS(Int)= 0.00046909 Iteration 2 RMS(Cart)= 0.00055114 RMS(Int)= 0.00025384 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00025384 Iteration 1 RMS(Cart)= 0.00004780 RMS(Int)= 0.00003398 Iteration 2 RMS(Cart)= 0.00001989 RMS(Int)= 0.00003789 Iteration 3 RMS(Cart)= 0.00000828 RMS(Int)= 0.00004144 Iteration 4 RMS(Cart)= 0.00000344 RMS(Int)= 0.00004317 Iteration 5 RMS(Cart)= 0.00000143 RMS(Int)= 0.00004392 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00004424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75526 -0.00035 0.00000 -0.00300 -0.00300 2.75226 R2 2.07223 -0.00001 0.00000 -0.00020 -0.00020 2.07203 R3 2.06173 -0.00024 0.00000 -0.00074 -0.00074 2.06099 R4 2.06251 0.00003 0.00000 0.00032 0.00032 2.06283 R5 2.59516 -0.00011 0.00000 -0.00742 -0.00742 2.58774 R6 2.75887 -0.00054 0.00000 -0.00405 -0.00405 2.75481 R7 2.29229 -0.00014 0.00000 0.00177 0.00177 2.29406 R8 2.08799 0.00003 0.00000 -0.00059 -0.00059 2.08739 R9 2.07182 -0.00004 0.00000 0.00004 0.00004 2.07186 R10 2.06183 0.00007 0.00000 0.00035 0.00035 2.06218 R11 2.05455 -0.00020 0.00000 0.00009 0.00009 2.05464 A1 1.94073 0.00068 0.00000 0.00120 0.00120 1.94193 A2 1.91752 -0.00062 0.00000 -0.00196 -0.00196 1.91556 A3 1.92307 0.00001 0.00000 0.00165 0.00165 1.92473 A4 1.89456 0.00005 0.00000 0.00088 0.00088 1.89544 A5 1.89668 -0.00028 0.00000 -0.00131 -0.00132 1.89536 A6 1.89027 0.00015 0.00000 -0.00050 -0.00050 1.88977 A7 2.04437 0.00145 0.00000 0.02174 0.02155 2.06591 A8 2.02459 -0.00188 0.00000 -0.01358 -0.01421 2.01038 A9 2.02884 0.00164 0.00000 0.01878 0.01856 2.04740 A10 2.19319 -0.00042 0.00000 0.00076 -0.00005 2.19315 A11 1.95762 0.00022 0.00000 0.00009 -0.00071 1.95691 A12 2.13146 0.00015 0.00000 0.00211 0.00131 2.13277 A13 1.95190 0.00009 0.00000 -0.00117 -0.00117 1.95073 A14 1.90095 0.00023 0.00000 0.00351 0.00351 1.90445 A15 1.90713 -0.00067 0.00000 -0.00257 -0.00257 1.90456 A16 1.90087 -0.00011 0.00000 -0.00121 -0.00121 1.89966 A17 1.88881 0.00025 0.00000 0.00032 0.00031 1.88913 A18 1.91399 0.00021 0.00000 0.00114 0.00114 1.91513 D1 -1.48480 -0.00127 0.00000 -0.03756 -0.03745 -1.52225 D2 1.01795 0.00117 0.00000 0.00997 0.00986 1.02781 D3 0.61297 -0.00117 0.00000 -0.03698 -0.03688 0.57610 D4 3.11572 0.00126 0.00000 0.01055 0.01044 3.12616 D5 2.69427 -0.00137 0.00000 -0.03780 -0.03769 2.65658 D6 -1.08616 0.00106 0.00000 0.00973 0.00962 -1.07654 D7 2.51327 0.00496 0.00000 0.00000 0.00000 2.51328 D8 -0.67366 0.00366 0.00000 0.07348 0.07377 -0.59989 D9 0.01207 0.00380 0.00000 -0.03585 -0.03643 -0.02436 D10 3.10833 0.00250 0.00000 0.03764 0.03733 -3.13753 D11 -1.10045 -0.00123 0.00000 -0.00078 -0.00064 -1.10110 D12 1.00136 -0.00116 0.00000 -0.00069 -0.00056 1.00080 D13 3.09187 -0.00116 0.00000 0.00127 0.00140 3.09327 D14 1.40806 0.00112 0.00000 0.04756 0.04743 1.45549 D15 -2.77331 0.00120 0.00000 0.04765 0.04751 -2.72580 D16 -0.68280 0.00119 0.00000 0.04961 0.04947 -0.63333 Item Value Threshold Converged? Maximum Force 0.003225 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.041834 0.001800 NO RMS Displacement 0.018677 0.001200 NO Predicted change in Energy=-3.367553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133005 -0.323005 0.049376 2 7 0 -0.012024 -0.265760 1.499648 3 6 0 1.209521 0.037419 2.039183 4 8 0 1.396700 0.698054 3.040302 5 1 0 -0.355751 0.665141 -0.370393 6 1 0 0.800671 -0.682857 -0.384481 7 1 0 -0.930937 -1.010738 -0.236859 8 1 0 2.042278 -0.368930 1.437901 9 6 0 -1.192881 0.221582 2.201936 10 1 0 -1.425114 1.259383 1.935304 11 1 0 -2.046571 -0.407775 1.945091 12 1 0 -1.013572 0.177486 3.273413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456436 0.000000 3 C 2.427265 1.369375 0.000000 4 O 3.511154 2.299359 1.213966 0.000000 5 H 1.096473 2.117021 2.941116 3.834711 0.000000 6 H 1.090631 2.093893 2.561270 3.740495 1.776121 7 H 1.091605 2.101155 3.295536 4.367796 1.776863 8 H 2.581079 2.057817 1.104601 2.030496 3.176440 9 C 2.460372 1.457784 2.414941 2.763297 2.741242 10 H 2.780328 2.124307 2.906078 3.082003 2.610153 11 H 2.694932 2.087575 3.287733 3.778685 3.061289 12 H 3.379394 2.084660 2.546584 2.476842 3.734683 6 7 8 9 10 6 H 0.000000 7 H 1.768548 0.000000 8 H 2.227378 3.472282 0.000000 9 C 3.388483 2.744986 3.376197 0.000000 10 H 3.756037 3.180559 3.862851 1.096383 0.000000 11 H 3.689087 2.523710 4.120369 1.091259 1.779247 12 H 4.172751 3.706847 3.606369 1.087271 1.769294 11 12 11 H 0.000000 12 H 1.781588 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7567191 4.2976695 3.0649983 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1142832576 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.59D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.013389 0.009604 0.007769 Rot= 0.999991 -0.002076 0.001001 0.003449 Ang= -0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.590773949 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001632077 -0.006068632 0.000312837 2 7 -0.002780982 0.005654942 0.001673887 3 6 0.001453712 0.007072562 -0.006118096 4 8 -0.000403276 -0.006882238 0.003982266 5 1 -0.000025571 -0.000024236 -0.000001889 6 1 0.000128726 0.000086454 -0.000164356 7 1 -0.000035403 -0.000028564 0.000098604 8 1 0.000231381 0.000060349 -0.000076261 9 6 -0.000228132 0.000158057 0.000461739 10 1 0.000021321 -0.000022795 -0.000079013 11 1 0.000063353 -0.000020406 -0.000037507 12 1 -0.000057208 0.000014507 -0.000052210 ------------------------------------------------------------------- Cartesian Forces: Max 0.007072562 RMS 0.002557627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008693974 RMS 0.001701681 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.43D-04 DEPred=-3.37D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D+00 4.3198D-01 Trust test= 1.02D+00 RLast= 1.44D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00364 0.01535 0.04839 0.06591 Eigenvalues --- 0.07203 0.07398 0.07588 0.12562 0.13570 Eigenvalues --- 0.14449 0.14934 0.15971 0.16951 0.18069 Eigenvalues --- 0.18970 0.20163 0.24607 0.31813 0.32338 Eigenvalues --- 0.32488 0.33879 0.34323 0.34572 0.35359 Eigenvalues --- 0.35549 0.36021 0.42324 0.870021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.52239484D-06 EMin= 2.26954174D-03 Quartic linear search produced a step of 0.02744. Iteration 1 RMS(Cart)= 0.00730241 RMS(Int)= 0.00003342 Iteration 2 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000753 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75226 -0.00015 -0.00008 -0.00094 -0.00102 2.75124 R2 2.07203 -0.00002 -0.00001 -0.00002 -0.00003 2.07200 R3 2.06099 0.00015 -0.00002 0.00037 0.00035 2.06135 R4 2.06283 0.00002 0.00001 0.00025 0.00026 2.06309 R5 2.58774 0.00033 -0.00020 0.00088 0.00068 2.58842 R6 2.75481 0.00035 -0.00011 0.00106 0.00095 2.75576 R7 2.29406 -0.00052 0.00005 -0.00061 -0.00056 2.29350 R8 2.08739 0.00019 -0.00002 0.00052 0.00050 2.08789 R9 2.07186 -0.00001 0.00000 -0.00003 -0.00003 2.07183 R10 2.06218 -0.00003 0.00001 -0.00006 -0.00005 2.06213 R11 2.05464 -0.00006 0.00000 -0.00033 -0.00032 2.05432 A1 1.94193 -0.00001 0.00003 -0.00079 -0.00076 1.94117 A2 1.91556 0.00019 -0.00005 0.00125 0.00120 1.91676 A3 1.92473 -0.00018 0.00005 0.00009 0.00013 1.92486 A4 1.89544 -0.00009 0.00002 -0.00084 -0.00081 1.89463 A5 1.89536 0.00004 -0.00004 -0.00039 -0.00042 1.89494 A6 1.88977 0.00005 -0.00001 0.00069 0.00067 1.89044 A7 2.06591 -0.00061 0.00059 -0.00019 0.00039 2.06630 A8 2.01038 0.00213 -0.00039 0.00120 0.00079 2.01117 A9 2.04740 -0.00043 0.00051 0.00014 0.00064 2.04804 A10 2.19315 -0.00004 -0.00000 -0.00010 -0.00012 2.19303 A11 1.95691 0.00025 -0.00002 0.00060 0.00056 1.95747 A12 2.13277 -0.00002 0.00004 -0.00054 -0.00053 2.13224 A13 1.95073 -0.00010 -0.00003 -0.00097 -0.00100 1.94973 A14 1.90445 -0.00011 0.00010 -0.00057 -0.00048 1.90398 A15 1.90456 0.00012 -0.00007 0.00048 0.00041 1.90498 A16 1.89966 0.00005 -0.00003 -0.00020 -0.00023 1.89943 A17 1.88913 0.00003 0.00001 0.00075 0.00076 1.88989 A18 1.91513 0.00001 0.00003 0.00053 0.00056 1.91570 D1 -1.52225 -0.00092 -0.00103 -0.01486 -0.01589 -1.53814 D2 1.02781 0.00077 0.00027 -0.01291 -0.01264 1.01517 D3 0.57610 -0.00092 -0.00101 -0.01559 -0.01660 0.55950 D4 3.12616 0.00077 0.00029 -0.01364 -0.01335 3.11281 D5 2.65658 -0.00085 -0.00103 -0.01391 -0.01494 2.64164 D6 -1.07654 0.00084 0.00026 -0.01195 -0.01169 -1.08823 D7 2.51328 0.00869 0.00000 0.00000 0.00000 2.51328 D8 -0.59989 0.00138 0.00202 0.00139 0.00342 -0.59647 D9 -0.02436 0.00612 -0.00100 -0.00235 -0.00337 -0.02773 D10 -3.13753 -0.00120 0.00102 -0.00096 0.00005 -3.13747 D11 -1.10110 -0.00074 -0.00002 0.00829 0.00828 -1.09282 D12 1.00080 -0.00082 -0.00002 0.00705 0.00704 1.00784 D13 3.09327 -0.00080 0.00004 0.00764 0.00768 3.10095 D14 1.45549 0.00086 0.00130 0.01011 0.01140 1.46689 D15 -2.72580 0.00078 0.00130 0.00886 0.01016 -2.71564 D16 -0.63333 0.00080 0.00136 0.00946 0.01081 -0.62252 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.023865 0.001800 NO RMS Displacement 0.007302 0.001200 NO Predicted change in Energy=-3.626578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132821 -0.322033 0.049378 2 7 0 -0.012926 -0.265169 1.499212 3 6 0 1.209650 0.032401 2.040439 4 8 0 1.398442 0.692063 3.041536 5 1 0 -0.366433 0.664376 -0.368524 6 1 0 0.804801 -0.670228 -0.385947 7 1 0 -0.923684 -1.017609 -0.238042 8 1 0 2.041979 -0.374773 1.438637 9 6 0 -1.193481 0.223832 2.201898 10 1 0 -1.428165 1.259355 1.928701 11 1 0 -2.046244 -0.408754 1.950072 12 1 0 -1.011804 0.186539 3.273060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.455894 0.000000 3 C 2.427381 1.369733 0.000000 4 O 3.510864 2.299351 1.213669 0.000000 5 H 1.096458 2.116000 2.947293 3.839800 0.000000 6 H 1.090817 2.094415 2.558308 3.735758 1.775742 7 H 1.091741 2.100880 3.293192 4.367021 1.776689 8 H 2.581197 2.058717 1.104865 2.030163 3.185296 9 C 2.460957 1.458287 2.416145 2.764471 2.735901 10 H 2.776789 2.124037 2.911353 3.090296 2.599715 11 H 2.698396 2.087648 3.286888 3.777426 3.057656 12 H 3.379849 2.085266 2.545186 2.473548 3.729070 6 7 8 9 10 6 H 0.000000 7 H 1.769240 0.000000 8 H 2.224188 3.466936 0.000000 9 C 3.389604 2.750867 3.377736 0.000000 10 H 3.750603 3.183369 3.866838 1.096367 0.000000 11 H 3.695106 2.533513 4.120229 1.091231 1.779063 12 H 4.174019 3.712893 3.606351 1.087100 1.769631 11 12 11 H 0.000000 12 H 1.781779 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7513747 4.2976334 3.0640523 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1016867926 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.59D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000863 0.001159 0.000360 Rot= 1.000000 -0.000430 0.000133 0.000889 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.590777965 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001377905 -0.006103456 0.000086089 2 7 -0.002362775 0.005631816 0.002197572 3 6 0.001273722 0.007273623 -0.006707009 4 8 -0.000346663 -0.006799379 0.004450819 5 1 0.000015006 0.000006562 -0.000014525 6 1 0.000006368 0.000025675 0.000000668 7 1 -0.000006097 -0.000007591 -0.000002407 8 1 0.000030975 -0.000026847 0.000004552 9 6 0.000010199 0.000055018 0.000000307 10 1 0.000014768 -0.000009599 -0.000012455 11 1 -0.000010287 -0.000024529 -0.000008015 12 1 -0.000003120 -0.000021294 0.000004405 ------------------------------------------------------------------- Cartesian Forces: Max 0.007273623 RMS 0.002619207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008838893 RMS 0.001724790 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 25 out of 61 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 DE= -4.02D-06 DEPred=-3.63D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 5.0454D+00 1.2681D-01 Trust test= 1.11D+00 RLast= 4.23D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00222 0.00330 0.01530 0.04947 0.06583 Eigenvalues --- 0.07236 0.07407 0.07558 0.12566 0.13547 Eigenvalues --- 0.14476 0.14955 0.15984 0.16927 0.18071 Eigenvalues --- 0.18981 0.20357 0.24763 0.31782 0.32332 Eigenvalues --- 0.32887 0.33875 0.34359 0.34586 0.35400 Eigenvalues --- 0.35712 0.36025 0.41641 0.865831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.04065991D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98316 0.01684 Iteration 1 RMS(Cart)= 0.00094469 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75124 0.00005 0.00002 0.00017 0.00019 2.75143 R2 2.07200 0.00001 0.00000 0.00002 0.00002 2.07202 R3 2.06135 -0.00000 -0.00001 -0.00000 -0.00001 2.06134 R4 2.06309 0.00001 -0.00000 0.00002 0.00001 2.06311 R5 2.58842 0.00006 -0.00001 0.00016 0.00015 2.58857 R6 2.75576 -0.00002 -0.00002 -0.00001 -0.00003 2.75573 R7 2.29350 -0.00008 0.00001 -0.00013 -0.00012 2.29338 R8 2.08789 0.00003 -0.00001 0.00010 0.00010 2.08799 R9 2.07183 -0.00001 0.00000 -0.00003 -0.00003 2.07180 R10 2.06213 0.00002 0.00000 0.00006 0.00006 2.06219 R11 2.05432 0.00000 0.00001 0.00002 0.00002 2.05434 A1 1.94117 0.00001 0.00001 -0.00001 0.00000 1.94117 A2 1.91676 -0.00001 -0.00002 -0.00009 -0.00011 1.91665 A3 1.92486 0.00001 -0.00000 0.00010 0.00010 1.92496 A4 1.89463 -0.00002 0.00001 -0.00025 -0.00024 1.89439 A5 1.89494 0.00000 0.00001 0.00008 0.00009 1.89503 A6 1.89044 0.00001 -0.00001 0.00017 0.00016 1.89060 A7 2.06630 -0.00046 -0.00001 -0.00003 -0.00004 2.06627 A8 2.01117 0.00199 -0.00001 -0.00015 -0.00016 2.01101 A9 2.04804 -0.00045 -0.00001 -0.00008 -0.00009 2.04795 A10 2.19303 0.00010 0.00000 0.00002 0.00002 2.19304 A11 1.95747 0.00007 -0.00001 0.00002 0.00002 1.95749 A12 2.13224 0.00005 0.00001 -0.00002 -0.00001 2.13222 A13 1.94973 -0.00002 0.00002 -0.00007 -0.00006 1.94968 A14 1.90398 -0.00002 0.00001 -0.00018 -0.00018 1.90380 A15 1.90498 0.00000 -0.00001 0.00005 0.00004 1.90502 A16 1.89943 0.00002 0.00000 0.00011 0.00012 1.89954 A17 1.88989 0.00002 -0.00001 0.00018 0.00017 1.89006 A18 1.91570 -0.00000 -0.00001 -0.00008 -0.00009 1.91560 D1 -1.53814 -0.00083 0.00027 -0.00074 -0.00047 -1.53861 D2 1.01517 0.00084 0.00021 -0.00120 -0.00098 1.01419 D3 0.55950 -0.00085 0.00028 -0.00112 -0.00084 0.55865 D4 3.11281 0.00082 0.00022 -0.00158 -0.00136 3.11145 D5 2.64164 -0.00084 0.00025 -0.00091 -0.00065 2.64098 D6 -1.08823 0.00083 0.00020 -0.00136 -0.00117 -1.08940 D7 2.51328 0.00884 -0.00000 0.00000 0.00000 2.51328 D8 -0.59647 0.00123 -0.00006 -0.00063 -0.00069 -0.59716 D9 -0.02773 0.00632 0.00006 0.00049 0.00055 -0.02718 D10 -3.13747 -0.00128 -0.00000 -0.00014 -0.00014 -3.13761 D11 -1.09282 -0.00082 -0.00014 -0.00134 -0.00148 -1.09429 D12 1.00784 -0.00082 -0.00012 -0.00137 -0.00149 1.00635 D13 3.10095 -0.00083 -0.00013 -0.00155 -0.00168 3.09927 D14 1.46689 0.00082 -0.00019 -0.00177 -0.00196 1.46493 D15 -2.71564 0.00082 -0.00017 -0.00180 -0.00197 -2.71761 D16 -0.62252 0.00081 -0.00018 -0.00198 -0.00217 -0.62469 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002351 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-9.018044D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133033 -0.322346 0.049434 2 7 0 -0.012928 -0.265322 1.499346 3 6 0 1.209727 0.032693 2.040352 4 8 0 1.398510 0.692465 3.041300 5 1 0 -0.367488 0.663870 -0.368476 6 1 0 0.804955 -0.669472 -0.385947 7 1 0 -0.923261 -1.018674 -0.237936 8 1 0 2.042099 -0.374880 1.438788 9 6 0 -1.193393 0.224019 2.201913 10 1 0 -1.426952 1.260015 1.929614 11 1 0 -2.046506 -0.407664 1.948877 12 1 0 -1.012415 0.185295 3.273156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.455995 0.000000 3 C 2.427511 1.369812 0.000000 4 O 3.510943 2.299377 1.213604 0.000000 5 H 1.096467 2.116097 2.947616 3.840070 0.000000 6 H 1.090813 2.094421 2.558085 3.735398 1.775592 7 H 1.091749 2.101045 3.293267 4.367151 1.776760 8 H 2.581524 2.058837 1.104916 2.030142 3.186113 9 C 2.460903 1.458271 2.416132 2.764412 2.735413 10 H 2.777260 2.123970 2.910440 3.088883 2.599821 11 H 2.697507 2.087530 3.287147 3.777805 3.055718 12 H 3.379851 2.085290 2.545783 2.474579 3.729135 6 7 8 9 10 6 H 0.000000 7 H 1.769345 0.000000 8 H 2.224178 3.466877 0.000000 9 C 3.389504 2.751385 3.377788 0.000000 10 H 3.750487 3.185028 3.866279 1.096351 0.000000 11 H 3.694696 2.533212 4.120432 1.091262 1.779149 12 H 4.174026 3.712850 3.606766 1.087112 1.769737 11 12 11 H 0.000000 12 H 1.781757 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7517923 4.2974005 3.0640310 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1000023836 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.59D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000177 -0.000338 -0.000004 Rot= 1.000000 0.000070 -0.000030 -0.000024 Ang= 0.01 deg. 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) = -248.590778066 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001419937 -0.006077980 0.000122396 2 7 -0.002327827 0.005657946 0.002139356 3 6 0.001256305 0.007143157 -0.006761791 4 8 -0.000349869 -0.006732888 0.004496842 5 1 0.000002455 0.000001852 -0.000002437 6 1 0.000000761 0.000003199 -0.000003344 7 1 0.000001296 -0.000001795 0.000003879 8 1 0.000006224 0.000001843 -0.000000614 9 6 -0.000003651 0.000015025 0.000004773 10 1 0.000000180 -0.000003679 -0.000001128 11 1 -0.000000785 -0.000002071 0.000002214 12 1 -0.000005026 -0.000004607 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.007143157 RMS 0.002608650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008815851 RMS 0.001720103 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 25 out of 61 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= -1.01D-07 DEPred=-9.02D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.13D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00197 0.00329 0.01517 0.05016 0.06590 Eigenvalues --- 0.07238 0.07348 0.07426 0.12566 0.13533 Eigenvalues --- 0.14536 0.14946 0.16019 0.16870 0.18047 Eigenvalues --- 0.18930 0.20546 0.24800 0.31806 0.32302 Eigenvalues --- 0.33390 0.33847 0.34382 0.34558 0.35400 Eigenvalues --- 0.35895 0.36243 0.40909 0.866221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.35326377D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27232 -0.28042 0.00809 Iteration 1 RMS(Cart)= 0.00028040 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75143 0.00000 0.00006 -0.00005 0.00001 2.75144 R2 2.07202 0.00000 0.00000 0.00000 0.00001 2.07203 R3 2.06134 0.00000 -0.00000 0.00001 0.00000 2.06134 R4 2.06311 -0.00000 0.00000 -0.00001 -0.00001 2.06310 R5 2.58857 0.00001 0.00004 -0.00002 0.00002 2.58859 R6 2.75573 0.00001 -0.00002 0.00006 0.00004 2.75577 R7 2.29338 -0.00001 -0.00003 0.00002 -0.00001 2.29337 R8 2.08799 0.00000 0.00002 -0.00001 0.00002 2.08800 R9 2.07180 -0.00000 -0.00001 -0.00000 -0.00001 2.07179 R10 2.06219 0.00000 0.00002 -0.00001 0.00000 2.06219 R11 2.05434 -0.00000 0.00001 -0.00001 -0.00000 2.05434 A1 1.94117 0.00000 0.00001 -0.00001 0.00000 1.94117 A2 1.91665 0.00000 -0.00004 0.00005 0.00001 1.91666 A3 1.92496 -0.00000 0.00003 -0.00004 -0.00001 1.92495 A4 1.89439 -0.00000 -0.00006 0.00001 -0.00005 1.89433 A5 1.89503 0.00000 0.00003 0.00001 0.00004 1.89506 A6 1.89060 0.00000 0.00004 -0.00002 0.00002 1.89062 A7 2.06627 -0.00048 -0.00001 0.00001 -0.00001 2.06626 A8 2.01101 0.00202 -0.00005 0.00001 -0.00004 2.01097 A9 2.04795 -0.00046 -0.00003 0.00000 -0.00003 2.04792 A10 2.19304 0.00007 0.00001 -0.00002 -0.00001 2.19303 A11 1.95749 0.00007 -0.00000 0.00003 0.00003 1.95752 A12 2.13222 0.00006 0.00000 -0.00002 -0.00002 2.13220 A13 1.94968 -0.00000 -0.00001 0.00002 0.00001 1.94968 A14 1.90380 -0.00000 -0.00004 0.00001 -0.00003 1.90377 A15 1.90502 0.00001 0.00001 0.00003 0.00004 1.90505 A16 1.89954 0.00000 0.00003 -0.00002 0.00001 1.89955 A17 1.89006 0.00000 0.00004 -0.00001 0.00003 1.89009 A18 1.91560 -0.00000 -0.00003 -0.00003 -0.00006 1.91555 D1 -1.53861 -0.00083 0.00000 -0.00004 -0.00004 -1.53865 D2 1.01419 0.00083 -0.00017 -0.00000 -0.00017 1.01402 D3 0.55865 -0.00084 -0.00010 -0.00000 -0.00010 0.55856 D4 3.11145 0.00083 -0.00026 0.00004 -0.00023 3.11123 D5 2.64098 -0.00083 -0.00006 -0.00002 -0.00007 2.64091 D6 -1.08940 0.00083 -0.00022 0.00002 -0.00020 -1.08960 D7 2.51328 0.00882 0.00000 0.00000 0.00000 2.51328 D8 -0.59716 0.00127 -0.00021 0.00018 -0.00004 -0.59720 D9 -0.02718 0.00629 0.00018 -0.00004 0.00013 -0.02705 D10 -3.13761 -0.00126 -0.00004 0.00013 0.00009 -3.13752 D11 -1.09429 -0.00082 -0.00047 -0.00003 -0.00050 -1.09480 D12 1.00635 -0.00082 -0.00046 -0.00004 -0.00051 1.00584 D13 3.09927 -0.00082 -0.00052 -0.00005 -0.00057 3.09870 D14 1.46493 0.00082 -0.00063 0.00001 -0.00062 1.46431 D15 -2.71761 0.00082 -0.00062 -0.00000 -0.00062 -2.71824 D16 -0.62469 0.00081 -0.00068 -0.00001 -0.00069 -0.62538 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000826 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-6.252266D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.456 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0965 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3698 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4583 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2136 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.2208 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8158 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.2921 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.5404 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.5771 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.3235 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3885 -DE/DX = -0.0005 ! ! A8 A(1,2,9) 115.2225 -DE/DX = 0.002 ! ! A9 A(3,2,9) 117.3387 -DE/DX = -0.0005 ! ! A10 A(2,3,4) 125.6522 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 112.1558 -DE/DX = 0.0001 ! ! A12 A(4,3,8) 122.1672 -DE/DX = 0.0001 ! ! A13 A(2,9,10) 111.7083 -DE/DX = 0.0 ! ! A14 A(2,9,11) 109.0797 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.1495 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.8357 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2925 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.756 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -88.156 -DE/DX = -0.0008 ! ! D2 D(5,1,2,9) 58.1087 -DE/DX = 0.0008 ! ! D3 D(6,1,2,3) 32.0085 -DE/DX = -0.0008 ! ! D4 D(6,1,2,9) 178.2732 -DE/DX = 0.0008 ! ! D5 D(7,1,2,3) 151.3173 -DE/DX = -0.0008 ! ! D6 D(7,1,2,9) -62.418 -DE/DX = 0.0008 ! ! D7 D(1,2,3,4) 144.0001 -DE/DX = 0.0088 ! ! D8 D(1,2,3,8) -34.2146 -DE/DX = 0.0013 ! ! D9 D(9,2,3,4) -1.5573 -DE/DX = 0.0063 ! ! D10 D(9,2,3,8) -179.772 -DE/DX = -0.0013 ! ! D11 D(1,2,9,10) -62.6985 -DE/DX = -0.0008 ! ! D12 D(1,2,9,11) 57.6596 -DE/DX = -0.0008 ! ! D13 D(1,2,9,12) 177.5751 -DE/DX = -0.0008 ! ! D14 D(3,2,9,10) 83.9343 -DE/DX = 0.0008 ! ! D15 D(3,2,9,11) -155.7077 -DE/DX = 0.0008 ! ! D16 D(3,2,9,12) -35.7922 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01414616 RMS(Int)= 0.01008239 Iteration 2 RMS(Cart)= 0.00029039 RMS(Int)= 0.01007822 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.01007822 Iteration 1 RMS(Cart)= 0.00588445 RMS(Int)= 0.00420873 Iteration 2 RMS(Cart)= 0.00245547 RMS(Int)= 0.00469347 Iteration 3 RMS(Cart)= 0.00102633 RMS(Int)= 0.00513664 Iteration 4 RMS(Cart)= 0.00042932 RMS(Int)= 0.00535294 Iteration 5 RMS(Cart)= 0.00017964 RMS(Int)= 0.00544807 Iteration 6 RMS(Cart)= 0.00007518 RMS(Int)= 0.00548864 Iteration 7 RMS(Cart)= 0.00003146 RMS(Int)= 0.00550575 Iteration 8 RMS(Cart)= 0.00001317 RMS(Int)= 0.00551294 Iteration 9 RMS(Cart)= 0.00000551 RMS(Int)= 0.00551595 Iteration 10 RMS(Cart)= 0.00000231 RMS(Int)= 0.00551721 Iteration 11 RMS(Cart)= 0.00000097 RMS(Int)= 0.00551773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128986 -0.326926 0.040575 2 7 0 -0.019080 -0.246705 1.490220 3 6 0 1.204310 0.054042 2.028069 4 8 0 1.391954 0.643132 3.072615 5 1 0 -0.364933 0.651579 -0.394315 6 1 0 0.813510 -0.676513 -0.382957 7 1 0 -0.914116 -1.031262 -0.241205 8 1 0 2.035715 -0.356129 1.426919 9 6 0 -1.194365 0.232723 2.208200 10 1 0 -1.439078 1.267324 1.940436 11 1 0 -2.045788 -0.405011 1.964803 12 1 0 -0.999828 0.193745 3.277060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456018 0.000000 3 C 2.423417 1.369822 0.000000 4 O 3.528107 2.299304 1.213801 0.000000 5 H 1.096482 2.116129 2.947460 3.886686 0.000000 6 H 1.090821 2.094454 2.549409 3.743934 1.775581 7 H 1.091750 2.101060 3.288649 4.370692 1.776794 8 H 2.570746 2.058680 1.104924 2.030090 3.177339 9 C 2.479281 1.458301 2.412056 2.757661 2.763418 10 H 2.804897 2.123999 2.909851 3.112263 2.642724 11 H 2.717146 2.087543 3.282966 3.760840 3.083357 12 H 3.391799 2.085344 2.537266 2.442205 3.753890 6 7 8 9 10 6 H 0.000000 7 H 1.769359 0.000000 8 H 2.207280 3.455422 0.000000 9 C 3.401819 2.770519 3.374991 0.000000 10 H 3.775025 3.212264 3.869559 1.096349 0.000000 11 H 3.709620 2.557214 4.117083 1.091268 1.779156 12 H 4.176275 3.726415 3.597208 1.087118 1.769767 11 12 11 H 0.000000 12 H 1.781729 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7570679 4.2962672 3.0462141 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.0165362513 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.67D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.006193 0.023856 0.002001 Rot= 0.999986 -0.004176 0.001763 0.002830 Ang= -0.61 deg. 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) = -248.591864217 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000993691 -0.004298026 0.000599493 2 7 0.001524982 0.007990543 0.001686526 3 6 0.000786021 -0.002870277 0.000167544 4 8 -0.000131157 -0.002697855 0.001417473 5 1 -0.000179862 -0.000186359 -0.000342577 6 1 -0.000076263 0.000048059 0.000379521 7 1 -0.000010322 -0.000004435 0.000008568 8 1 0.000174291 0.002706278 -0.001666397 9 6 -0.001262829 -0.000516346 -0.001907397 10 1 -0.000062919 -0.000070962 -0.000087682 11 1 -0.000122454 0.000080642 -0.000015435 12 1 0.000354205 -0.000181262 -0.000239637 ------------------------------------------------------------------- Cartesian Forces: Max 0.007990543 RMS 0.001850296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003503783 RMS 0.001152483 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.00329 0.01512 0.05012 0.06590 Eigenvalues --- 0.07237 0.07348 0.07425 0.12568 0.13532 Eigenvalues --- 0.14539 0.14941 0.16021 0.16861 0.18064 Eigenvalues --- 0.18883 0.20546 0.24808 0.31804 0.32303 Eigenvalues --- 0.33393 0.33847 0.34382 0.34557 0.35401 Eigenvalues --- 0.35896 0.36247 0.40903 0.866221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.64562494D-04 EMin= 1.96366146D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02188690 RMS(Int)= 0.00048957 Iteration 2 RMS(Cart)= 0.00058155 RMS(Int)= 0.00026441 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00026441 Iteration 1 RMS(Cart)= 0.00004724 RMS(Int)= 0.00003450 Iteration 2 RMS(Cart)= 0.00001984 RMS(Int)= 0.00003847 Iteration 3 RMS(Cart)= 0.00000833 RMS(Int)= 0.00004213 Iteration 4 RMS(Cart)= 0.00000350 RMS(Int)= 0.00004392 Iteration 5 RMS(Cart)= 0.00000147 RMS(Int)= 0.00004471 Iteration 6 RMS(Cart)= 0.00000062 RMS(Int)= 0.00004505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75147 -0.00030 0.00000 -0.00334 -0.00334 2.74814 R2 2.07205 0.00001 0.00000 -0.00021 -0.00021 2.07184 R3 2.06135 -0.00023 0.00000 -0.00043 -0.00043 2.06093 R4 2.06311 0.00001 0.00000 0.00068 0.00068 2.06379 R5 2.58859 0.00008 0.00000 -0.00576 -0.00576 2.58283 R6 2.75579 -0.00045 0.00000 -0.00362 -0.00362 2.75217 R7 2.29375 -0.00011 0.00000 0.00088 0.00088 2.29463 R8 2.08800 0.00003 0.00000 0.00019 0.00019 2.08819 R9 2.07180 -0.00003 0.00000 0.00018 0.00018 2.07198 R10 2.06220 0.00005 0.00000 0.00041 0.00041 2.06261 R11 2.05436 -0.00017 0.00000 -0.00011 -0.00011 2.05425 A1 1.94117 0.00069 0.00000 0.00086 0.00086 1.94202 A2 1.91666 -0.00056 0.00000 -0.00111 -0.00111 1.91555 A3 1.92495 -0.00008 0.00000 0.00148 0.00148 1.92643 A4 1.89434 0.00003 0.00000 0.00022 0.00022 1.89456 A5 1.89506 -0.00025 0.00000 -0.00195 -0.00195 1.89311 A6 1.89061 0.00015 0.00000 0.00047 0.00047 1.89109 A7 2.06058 0.00139 0.00000 0.02024 0.01998 2.08056 A8 2.03472 -0.00217 0.00000 -0.01283 -0.01349 2.02124 A9 2.04236 0.00166 0.00000 0.01822 0.01793 2.06029 A10 2.19261 -0.00023 0.00000 0.00185 0.00102 2.19363 A11 1.95724 0.00021 0.00000 0.00059 -0.00024 1.95700 A12 2.13180 0.00003 0.00000 0.00146 0.00064 2.13244 A13 1.94968 0.00007 0.00000 -0.00238 -0.00238 1.94730 A14 1.90378 0.00025 0.00000 0.00261 0.00261 1.90638 A15 1.90505 -0.00065 0.00000 -0.00278 -0.00278 1.90227 A16 1.89955 -0.00011 0.00000 -0.00119 -0.00118 1.89836 A17 1.89010 0.00028 0.00000 0.00151 0.00151 1.89161 A18 1.91554 0.00018 0.00000 0.00230 0.00230 1.91785 D1 -1.54855 -0.00111 0.00000 -0.05135 -0.05123 -1.59979 D2 1.02395 0.00098 0.00000 -0.00025 -0.00036 1.02359 D3 0.54866 -0.00099 0.00000 -0.05125 -0.05113 0.49753 D4 3.12117 0.00110 0.00000 -0.00015 -0.00026 3.12090 D5 2.63101 -0.00120 0.00000 -0.05044 -0.05033 2.58068 D6 -1.07967 0.00089 0.00000 0.00065 0.00054 -1.07913 D7 2.61799 0.00327 0.00000 0.00000 0.00000 2.61800 D8 -0.58234 0.00350 0.00000 0.07451 0.07481 -0.50753 D9 0.04796 0.00241 0.00000 -0.04127 -0.04188 0.00609 D10 3.13082 0.00265 0.00000 0.03324 0.03293 -3.11944 D11 -1.10452 -0.00103 0.00000 0.00857 0.00870 -1.09582 D12 0.99611 -0.00097 0.00000 0.00731 0.00744 1.00355 D13 3.08896 -0.00099 0.00000 0.01000 0.01014 3.09910 D14 1.47402 0.00096 0.00000 0.05993 0.05980 1.53382 D15 -2.70853 0.00103 0.00000 0.05867 0.05854 -2.65000 D16 -0.61568 0.00100 0.00000 0.06137 0.06123 -0.55445 Item Value Threshold Converged? Maximum Force 0.003104 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.054106 0.001800 NO RMS Displacement 0.021896 0.001200 NO Predicted change in Energy=-3.372729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132600 -0.320917 0.045603 2 7 0 -0.011782 -0.230967 1.492034 3 6 0 1.211284 0.028202 2.044307 4 8 0 1.406713 0.616370 3.088485 5 1 0 -0.386050 0.651161 -0.393548 6 1 0 0.811424 -0.659626 -0.382757 7 1 0 -0.910593 -1.037169 -0.227183 8 1 0 2.039397 -0.349597 1.417753 9 6 0 -1.195611 0.237455 2.199271 10 1 0 -1.457664 1.262581 1.911804 11 1 0 -2.036437 -0.418387 1.966417 12 1 0 -0.998767 0.220894 3.268233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454253 0.000000 3 C 2.433665 1.366772 0.000000 4 O 3.536541 2.297556 1.214265 0.000000 5 H 1.096369 2.115099 2.980384 3.916601 0.000000 6 H 1.090595 2.091952 2.554142 3.745939 1.775450 7 H 1.092110 2.100841 3.285886 4.370098 1.775748 8 H 2.569278 2.055949 1.105022 2.030942 3.188278 9 C 2.465777 1.456383 2.420939 2.776034 2.747590 10 H 2.783157 2.120723 2.943558 3.163356 2.614735 11 H 2.706218 2.087915 3.279207 3.766303 3.071993 12 H 3.380702 2.081634 2.533663 2.444390 3.737538 6 7 8 9 10 6 H 0.000000 7 H 1.769770 0.000000 8 H 2.201334 3.446884 0.000000 9 C 3.391138 2.755646 3.379449 0.000000 10 H 3.756149 3.188010 3.882350 1.096445 0.000000 11 H 3.699612 2.542105 4.113172 1.091485 1.778656 12 H 4.169153 3.715970 3.602801 1.087061 1.770762 11 12 11 H 0.000000 12 H 1.783302 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8163377 4.2680059 3.0349238 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.9863800548 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.66D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.013106 0.010581 0.007358 Rot= 0.999988 -0.002435 0.001034 0.004093 Ang= -0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.592209362 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001044321 -0.005046422 0.000211234 2 7 -0.001637408 0.004940922 0.001094496 3 6 0.001195384 0.005499860 -0.004699748 4 8 -0.000373732 -0.005524044 0.003130097 5 1 0.000014254 0.000014700 0.000020709 6 1 0.000005588 0.000011999 -0.000069746 7 1 0.000058133 -0.000025589 0.000050438 8 1 -0.000010406 0.000117311 -0.000016785 9 6 -0.000135578 0.000126410 0.000120600 10 1 -0.000009887 -0.000094166 0.000004245 11 1 -0.000044030 0.000019811 0.000119210 12 1 -0.000106639 -0.000040792 0.000035250 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524044 RMS 0.002035968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006951918 RMS 0.001364059 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.45D-04 DEPred=-3.37D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D+00 5.0374D-01 Trust test= 1.02D+00 RLast= 1.68D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00329 0.01497 0.04941 0.06587 Eigenvalues --- 0.07230 0.07354 0.07421 0.12572 0.13531 Eigenvalues --- 0.14577 0.14925 0.16013 0.16875 0.18080 Eigenvalues --- 0.18843 0.20621 0.24867 0.31822 0.32315 Eigenvalues --- 0.33437 0.33847 0.34383 0.34553 0.35402 Eigenvalues --- 0.35989 0.36260 0.40879 0.866221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.17159656D-06 EMin= 1.97703880D-03 Quartic linear search produced a step of 0.04636. Iteration 1 RMS(Cart)= 0.00506165 RMS(Int)= 0.00001951 Iteration 2 RMS(Cart)= 0.00001501 RMS(Int)= 0.00001352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001352 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74814 0.00001 -0.00015 -0.00018 -0.00034 2.74780 R2 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R3 2.06093 0.00003 -0.00002 0.00004 0.00002 2.06095 R4 2.06379 -0.00004 0.00003 -0.00001 0.00002 2.06381 R5 2.58283 0.00010 -0.00027 0.00033 0.00006 2.58288 R6 2.75217 0.00038 -0.00017 0.00088 0.00072 2.75288 R7 2.29463 -0.00004 0.00004 0.00001 0.00005 2.29468 R8 2.08819 -0.00004 0.00001 -0.00019 -0.00018 2.08801 R9 2.07198 -0.00009 0.00001 -0.00026 -0.00025 2.07173 R10 2.06261 -0.00000 0.00002 0.00003 0.00005 2.06266 R11 2.05425 0.00002 -0.00001 -0.00001 -0.00001 2.05423 A1 1.94202 -0.00004 0.00004 -0.00065 -0.00061 1.94142 A2 1.91555 0.00010 -0.00005 0.00042 0.00037 1.91591 A3 1.92643 -0.00007 0.00007 0.00026 0.00033 1.92676 A4 1.89456 -0.00003 0.00001 -0.00032 -0.00031 1.89426 A5 1.89311 0.00006 -0.00009 0.00041 0.00032 1.89343 A6 1.89109 -0.00002 0.00002 -0.00013 -0.00010 1.89098 A7 2.08056 -0.00051 0.00093 -0.00025 0.00065 2.08121 A8 2.02124 0.00161 -0.00063 0.00173 0.00106 2.02230 A9 2.06029 -0.00032 0.00083 0.00031 0.00113 2.06142 A10 2.19363 -0.00016 0.00005 -0.00046 -0.00045 2.19318 A11 1.95700 0.00014 -0.00001 0.00034 0.00029 1.95729 A12 2.13244 0.00010 0.00003 0.00010 0.00009 2.13253 A13 1.94730 -0.00001 -0.00011 -0.00001 -0.00012 1.94717 A14 1.90638 0.00012 0.00012 0.00073 0.00085 1.90723 A15 1.90227 0.00010 -0.00013 0.00042 0.00029 1.90256 A16 1.89836 -0.00005 -0.00005 -0.00035 -0.00041 1.89795 A17 1.89161 -0.00002 0.00007 0.00022 0.00029 1.89190 A18 1.91785 -0.00015 0.00011 -0.00104 -0.00094 1.91691 D1 -1.59979 -0.00075 -0.00238 -0.00817 -0.01054 -1.61033 D2 1.02359 0.00071 -0.00002 -0.00455 -0.00457 1.01902 D3 0.49753 -0.00074 -0.00237 -0.00871 -0.01108 0.48645 D4 3.12090 0.00071 -0.00001 -0.00509 -0.00510 3.11580 D5 2.58068 -0.00075 -0.00233 -0.00844 -0.01077 2.56991 D6 -1.07913 0.00070 0.00002 -0.00481 -0.00479 -1.08393 D7 2.61800 0.00695 0.00000 0.00000 -0.00000 2.61800 D8 -0.50753 0.00113 0.00347 0.00087 0.00435 -0.50318 D9 0.00609 0.00490 -0.00194 -0.00411 -0.00608 0.00000 D10 -3.11944 -0.00092 0.00153 -0.00325 -0.00173 -3.12117 D11 -1.09582 -0.00066 0.00040 0.00602 0.00643 -1.08939 D12 1.00355 -0.00066 0.00034 0.00605 0.00641 1.00996 D13 3.09910 -0.00070 0.00047 0.00548 0.00595 3.10506 D14 1.53382 0.00070 0.00277 0.00942 0.01219 1.54600 D15 -2.65000 0.00071 0.00271 0.00945 0.01216 -2.63783 D16 -0.55445 0.00066 0.00284 0.00888 0.01171 -0.54274 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.014043 0.001800 NO RMS Displacement 0.005061 0.001200 NO Predicted change in Energy=-2.015988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132146 -0.319568 0.044998 2 7 0 -0.012128 -0.228986 1.491277 3 6 0 1.211465 0.024239 2.045218 4 8 0 1.407838 0.612259 3.089335 5 1 0 -0.390602 0.651433 -0.393606 6 1 0 0.813746 -0.652786 -0.383575 7 1 0 -0.906095 -1.040006 -0.228304 8 1 0 2.038854 -0.354307 1.418323 9 6 0 -1.196194 0.238864 2.199275 10 1 0 -1.462681 1.261354 1.907040 11 1 0 -2.035728 -0.420821 1.972567 12 1 0 -0.997014 0.228326 3.267873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454074 0.000000 3 C 2.434003 1.366803 0.000000 4 O 3.536642 2.297343 1.214294 0.000000 5 H 1.096365 2.114513 2.984602 3.920050 0.000000 6 H 1.090606 2.092067 2.552563 3.743579 1.775258 7 H 1.092119 2.100927 3.284141 4.369325 1.775957 8 H 2.569137 2.056102 1.104928 2.030938 3.193251 9 C 2.466769 1.456762 2.422110 2.777160 2.746311 10 H 2.781517 2.120866 2.949678 3.171596 2.610428 11 H 2.710977 2.088875 3.278356 3.764648 3.074889 12 H 3.381584 2.082169 2.532571 2.441843 3.735396 6 7 8 9 10 6 H 0.000000 7 H 1.769719 0.000000 8 H 2.199276 3.443006 0.000000 9 C 3.392051 2.759131 3.380425 0.000000 10 H 3.754061 3.188376 3.887152 1.096313 0.000000 11 H 3.704688 2.550156 4.112643 1.091512 1.778310 12 H 4.169926 3.720240 3.602331 1.087054 1.770836 11 12 11 H 0.000000 12 H 1.782733 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8088272 4.2677763 3.0336341 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.9655066491 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.66D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000875 0.001861 -0.000038 Rot= 1.000000 -0.000387 0.000115 0.000619 Ang= -0.08 deg. 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) = -248.592211609 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000934379 -0.005044034 0.000231648 2 7 -0.001628568 0.004732423 0.001337094 3 6 0.000949538 0.006110003 -0.004851530 4 8 -0.000291994 -0.005730281 0.003263738 5 1 0.000014124 -0.000007482 0.000007384 6 1 0.000008277 -0.000004862 -0.000014981 7 1 0.000000475 -0.000003584 -0.000001679 8 1 -0.000006999 -0.000017192 0.000014663 9 6 0.000016952 0.000039442 0.000002882 10 1 0.000021907 -0.000024662 -0.000007159 11 1 -0.000015778 -0.000020825 0.000009936 12 1 -0.000002314 -0.000028947 0.000008005 ------------------------------------------------------------------- Cartesian Forces: Max 0.006110003 RMS 0.002098645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007146376 RMS 0.001399186 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 26 out of 61 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 DE= -2.25D-06 DEPred=-2.02D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 5.0454D+00 9.6593D-02 Trust test= 1.11D+00 RLast= 3.22D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00190 0.00323 0.01392 0.05117 0.06583 Eigenvalues --- 0.07203 0.07337 0.07405 0.12590 0.13542 Eigenvalues --- 0.14580 0.14926 0.16007 0.16794 0.18082 Eigenvalues --- 0.18760 0.20602 0.25019 0.31806 0.32339 Eigenvalues --- 0.33659 0.33931 0.34420 0.34515 0.35436 Eigenvalues --- 0.36002 0.36610 0.40852 0.866061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.16705875D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87061 0.12939 Iteration 1 RMS(Cart)= 0.00092315 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74780 0.00002 0.00004 -0.00002 0.00003 2.74783 R2 2.07183 -0.00001 0.00000 -0.00004 -0.00003 2.07180 R3 2.06095 0.00001 -0.00000 0.00004 0.00004 2.06099 R4 2.06381 0.00000 -0.00000 0.00000 0.00000 2.06381 R5 2.58288 0.00001 -0.00001 0.00003 0.00002 2.58290 R6 2.75288 -0.00002 -0.00009 0.00001 -0.00008 2.75280 R7 2.29468 -0.00002 -0.00001 -0.00002 -0.00003 2.29466 R8 2.08801 -0.00001 0.00002 -0.00003 -0.00001 2.08800 R9 2.07173 -0.00003 0.00003 -0.00010 -0.00007 2.07166 R10 2.06266 0.00002 -0.00001 0.00006 0.00005 2.06271 R11 2.05423 0.00001 0.00000 0.00003 0.00003 2.05426 A1 1.94142 -0.00001 0.00008 -0.00006 0.00002 1.94144 A2 1.91591 0.00001 -0.00005 0.00009 0.00004 1.91595 A3 1.92676 0.00000 -0.00004 0.00001 -0.00003 1.92673 A4 1.89426 -0.00001 0.00004 -0.00010 -0.00006 1.89420 A5 1.89343 0.00001 -0.00004 0.00011 0.00007 1.89350 A6 1.89098 -0.00001 0.00001 -0.00005 -0.00004 1.89094 A7 2.08121 -0.00039 -0.00008 -0.00005 -0.00014 2.08108 A8 2.02230 0.00150 -0.00014 0.00043 0.00029 2.02259 A9 2.06142 -0.00036 -0.00015 0.00006 -0.00008 2.06133 A10 2.19318 0.00005 0.00006 -0.00005 0.00001 2.19319 A11 1.95729 0.00003 -0.00004 0.00005 0.00001 1.95730 A12 2.13253 0.00003 -0.00001 0.00000 -0.00001 2.13252 A13 1.94717 -0.00003 0.00002 -0.00002 -0.00001 1.94717 A14 1.90723 0.00001 -0.00011 0.00008 -0.00003 1.90721 A15 1.90256 -0.00001 -0.00004 -0.00003 -0.00007 1.90250 A16 1.89795 0.00001 0.00005 0.00009 0.00014 1.89810 A17 1.89190 0.00002 -0.00004 0.00019 0.00015 1.89206 A18 1.91691 -0.00001 0.00012 -0.00032 -0.00020 1.91671 D1 -1.61033 -0.00070 0.00136 -0.00057 0.00079 -1.60954 D2 1.01902 0.00071 0.00059 0.00032 0.00091 1.01993 D3 0.48645 -0.00071 0.00143 -0.00068 0.00076 0.48721 D4 3.11580 0.00071 0.00066 0.00022 0.00087 3.11667 D5 2.56991 -0.00070 0.00139 -0.00068 0.00071 2.57062 D6 -1.08393 0.00071 0.00062 0.00021 0.00083 -1.08310 D7 2.61800 0.00715 0.00000 0.00000 0.00000 2.61800 D8 -0.50318 0.00097 -0.00056 0.00019 -0.00038 -0.50356 D9 0.00000 0.00516 0.00079 -0.00101 -0.00023 -0.00023 D10 -3.12117 -0.00101 0.00022 -0.00083 -0.00061 -3.12178 D11 -1.08939 -0.00069 -0.00083 -0.00103 -0.00186 -1.09125 D12 1.00996 -0.00069 -0.00083 -0.00088 -0.00170 1.00826 D13 3.10506 -0.00070 -0.00077 -0.00124 -0.00201 3.10305 D14 1.54600 0.00069 -0.00158 -0.00018 -0.00176 1.54424 D15 -2.63783 0.00069 -0.00157 -0.00003 -0.00161 -2.63944 D16 -0.54274 0.00068 -0.00152 -0.00039 -0.00191 -0.54464 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003341 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-6.984111D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132124 -0.319792 0.044965 2 7 0 -0.012195 -0.228789 1.491239 3 6 0 1.211403 0.024846 2.045005 4 8 0 1.407756 0.613208 3.088917 5 1 0 -0.389965 0.651186 -0.394006 6 1 0 0.813629 -0.653675 -0.383451 7 1 0 -0.906418 -1.039937 -0.228137 8 1 0 2.038803 -0.354057 1.418348 9 6 0 -1.196203 0.238814 2.199407 10 1 0 -1.461949 1.261821 1.908452 11 1 0 -2.036018 -0.420182 1.971608 12 1 0 -0.997405 0.226557 3.268074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454088 0.000000 3 C 2.433926 1.366813 0.000000 4 O 3.536574 2.297344 1.214280 0.000000 5 H 1.096347 2.114525 2.984201 3.919693 0.000000 6 H 1.090627 2.092123 2.552648 3.743703 1.775222 7 H 1.092119 2.100917 3.284220 4.369340 1.775987 8 H 2.569101 2.056112 1.104923 2.030916 3.192813 9 C 2.466966 1.456718 2.422021 2.777048 2.746973 10 H 2.782538 2.120795 2.948825 3.170079 2.612153 11 H 2.710506 2.088839 3.278595 3.765083 3.074646 12 H 3.381662 2.082095 2.532867 2.442620 3.736325 6 7 8 9 10 6 H 0.000000 7 H 1.769712 0.000000 8 H 2.199387 3.443206 0.000000 9 C 3.392214 2.759012 3.380356 0.000000 10 H 3.755024 3.189313 3.886712 1.096275 0.000000 11 H 3.704229 2.549308 4.112741 1.091540 1.778393 12 H 4.169926 3.719647 3.602382 1.087070 1.770916 11 12 11 H 0.000000 12 H 1.782643 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8080900 4.2680431 3.0336974 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.9660481623 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.66D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000258 -0.000185 -0.000129 Rot= 1.000000 0.000087 -0.000035 -0.000099 Ang= 0.02 deg. 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) = -248.592211689 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000927749 -0.005041547 0.000237202 2 7 -0.001571204 0.004698410 0.001326460 3 6 0.000944715 0.006054521 -0.004848761 4 8 -0.000297260 -0.005706704 0.003277373 5 1 0.000001763 0.000000035 -0.000001370 6 1 0.000000247 0.000000533 -0.000001320 7 1 0.000001720 0.000000889 -0.000000665 8 1 -0.000003698 -0.000001907 0.000001913 9 6 -0.000000768 0.000009066 0.000004954 10 1 0.000001007 -0.000006435 0.000000958 11 1 -0.000000734 -0.000003342 0.000001829 12 1 -0.000003537 -0.000003520 0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.006054521 RMS 0.002088951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007124005 RMS 0.001394757 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 26 out of 61 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= -7.99D-08 DEPred=-6.98D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.95D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00179 0.00318 0.01253 0.04906 0.06590 Eigenvalues --- 0.07105 0.07300 0.07406 0.12598 0.13553 Eigenvalues --- 0.14676 0.14961 0.16008 0.17082 0.18088 Eigenvalues --- 0.19015 0.20615 0.25107 0.31680 0.32348 Eigenvalues --- 0.33693 0.34063 0.34301 0.34507 0.35498 Eigenvalues --- 0.35996 0.37009 0.40793 0.867901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.96215552D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30831 -0.28968 -0.01862 Iteration 1 RMS(Cart)= 0.00020037 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74783 0.00001 0.00000 0.00001 0.00001 2.74784 R2 2.07180 0.00000 -0.00001 0.00001 0.00000 2.07180 R3 2.06099 0.00000 0.00001 -0.00001 0.00000 2.06099 R4 2.06381 -0.00000 0.00000 -0.00001 -0.00001 2.06380 R5 2.58290 0.00000 0.00001 -0.00001 -0.00000 2.58290 R6 2.75280 0.00001 -0.00001 0.00003 0.00002 2.75281 R7 2.29466 0.00000 -0.00001 0.00001 0.00001 2.29466 R8 2.08800 -0.00000 -0.00001 -0.00000 -0.00001 2.08799 R9 2.07166 -0.00001 -0.00003 0.00000 -0.00003 2.07163 R10 2.06271 0.00000 0.00002 -0.00001 0.00001 2.06272 R11 2.05426 0.00000 0.00001 -0.00000 0.00000 2.05427 A1 1.94144 0.00000 -0.00001 0.00002 0.00001 1.94145 A2 1.91595 0.00000 0.00002 -0.00003 -0.00001 1.91594 A3 1.92673 0.00000 -0.00000 0.00002 0.00002 1.92675 A4 1.89420 -0.00000 -0.00002 -0.00001 -0.00003 1.89416 A5 1.89350 -0.00000 0.00003 -0.00001 0.00001 1.89351 A6 1.89094 -0.00000 -0.00001 0.00001 -0.00000 1.89094 A7 2.08108 -0.00036 -0.00003 0.00007 0.00004 2.08112 A8 2.02259 0.00146 0.00011 -0.00006 0.00005 2.02264 A9 2.06133 -0.00035 -0.00000 0.00001 0.00001 2.06134 A10 2.19319 0.00004 -0.00001 -0.00000 -0.00001 2.19318 A11 1.95730 0.00003 0.00001 -0.00001 -0.00001 1.95729 A12 2.13252 0.00004 -0.00000 0.00002 0.00002 2.13254 A13 1.94717 0.00000 -0.00000 0.00003 0.00003 1.94720 A14 1.90721 -0.00000 0.00001 -0.00004 -0.00004 1.90717 A15 1.90250 0.00000 -0.00001 0.00004 0.00003 1.90252 A16 1.89810 0.00000 0.00004 -0.00002 0.00002 1.89811 A17 1.89206 0.00000 0.00005 -0.00003 0.00002 1.89208 A18 1.91671 -0.00000 -0.00008 0.00002 -0.00006 1.91665 D1 -1.60954 -0.00070 0.00005 0.00003 0.00008 -1.60945 D2 1.01993 0.00071 0.00020 0.00008 0.00028 1.02021 D3 0.48721 -0.00071 0.00003 0.00001 0.00004 0.48725 D4 3.11667 0.00070 0.00017 0.00006 0.00024 3.11691 D5 2.57062 -0.00070 0.00002 0.00002 0.00004 2.57067 D6 -1.08310 0.00071 0.00017 0.00007 0.00024 -1.08286 D7 2.61800 0.00712 0.00000 0.00000 0.00000 2.61800 D8 -0.50356 0.00098 -0.00004 -0.00001 -0.00004 -0.50360 D9 -0.00023 0.00516 -0.00018 -0.00002 -0.00021 -0.00044 D10 -3.12178 -0.00099 -0.00022 -0.00004 -0.00026 -3.12203 D11 -1.09125 -0.00069 -0.00045 0.00000 -0.00045 -1.09170 D12 1.00826 -0.00069 -0.00041 -0.00003 -0.00043 1.00782 D13 3.10305 -0.00069 -0.00051 -0.00001 -0.00051 3.10253 D14 1.54424 0.00069 -0.00032 0.00007 -0.00025 1.54400 D15 -2.63944 0.00069 -0.00027 0.00004 -0.00023 -2.63967 D16 -0.54464 0.00069 -0.00037 0.00006 -0.00031 -0.54496 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-6.458873D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4541 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3668 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4567 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2143 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0963 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.2361 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.776 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.3935 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.5294 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.4896 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.3431 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2369 -DE/DX = -0.0004 ! ! A8 A(1,2,9) 115.8858 -DE/DX = 0.0015 ! ! A9 A(3,2,9) 118.1058 -DE/DX = -0.0004 ! ! A10 A(2,3,4) 125.6604 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.145 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1844 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.5645 -DE/DX = 0.0 ! ! A14 A(2,9,11) 109.2748 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.005 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.7529 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4068 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8194 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -92.2196 -DE/DX = -0.0007 ! ! D2 D(5,1,2,9) 58.4377 -DE/DX = 0.0007 ! ! D3 D(6,1,2,3) 27.9149 -DE/DX = -0.0007 ! ! D4 D(6,1,2,9) 178.5722 -DE/DX = 0.0007 ! ! D5 D(7,1,2,3) 147.2859 -DE/DX = -0.0007 ! ! D6 D(7,1,2,9) -62.0569 -DE/DX = 0.0007 ! ! D7 D(1,2,3,4) 150.0001 -DE/DX = 0.0071 ! ! D8 D(1,2,3,8) -28.8517 -DE/DX = 0.001 ! ! D9 D(9,2,3,4) -0.0129 -DE/DX = 0.0052 ! ! D10 D(9,2,3,8) -178.8647 -DE/DX = -0.001 ! ! D11 D(1,2,9,10) -62.5239 -DE/DX = -0.0007 ! ! D12 D(1,2,9,11) 57.7688 -DE/DX = -0.0007 ! ! D13 D(1,2,9,12) 177.7916 -DE/DX = -0.0007 ! ! D14 D(3,2,9,10) 88.4786 -DE/DX = 0.0007 ! ! D15 D(3,2,9,11) -151.2287 -DE/DX = 0.0007 ! ! D16 D(3,2,9,12) -31.2058 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01382517 RMS(Int)= 0.01013090 Iteration 2 RMS(Cart)= 0.00029056 RMS(Int)= 0.01012676 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.01012676 Iteration 1 RMS(Cart)= 0.00580949 RMS(Int)= 0.00427002 Iteration 2 RMS(Cart)= 0.00244821 RMS(Int)= 0.00476309 Iteration 3 RMS(Cart)= 0.00103338 RMS(Int)= 0.00521869 Iteration 4 RMS(Cart)= 0.00043650 RMS(Int)= 0.00544347 Iteration 5 RMS(Cart)= 0.00018444 RMS(Int)= 0.00554338 Iteration 6 RMS(Cart)= 0.00007794 RMS(Int)= 0.00558642 Iteration 7 RMS(Cart)= 0.00003294 RMS(Int)= 0.00560475 Iteration 8 RMS(Cart)= 0.00001392 RMS(Int)= 0.00561252 Iteration 9 RMS(Cart)= 0.00000588 RMS(Int)= 0.00561581 Iteration 10 RMS(Cart)= 0.00000249 RMS(Int)= 0.00561720 Iteration 11 RMS(Cart)= 0.00000105 RMS(Int)= 0.00561779 Iteration 12 RMS(Cart)= 0.00000044 RMS(Int)= 0.00561804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128401 -0.323845 0.037382 2 7 0 -0.017398 -0.209770 1.482752 3 6 0 1.206821 0.046681 2.033839 4 8 0 1.401293 0.561069 3.116695 5 1 0 -0.388463 0.638889 -0.418156 6 1 0 0.821505 -0.659551 -0.380303 7 1 0 -0.897481 -1.052059 -0.228971 8 1 0 2.033096 -0.335136 1.407477 9 6 0 -1.197078 0.247497 2.204789 10 1 0 -1.474781 1.268364 1.917536 11 1 0 -2.033868 -0.418470 1.986277 12 1 0 -0.985931 0.236331 3.271105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454108 0.000000 3 C 2.430216 1.366812 0.000000 4 O 3.550381 2.297095 1.214492 0.000000 5 H 1.096358 2.114560 2.984614 3.962884 0.000000 6 H 1.090634 2.092137 2.544664 3.749008 1.775219 7 H 1.092119 2.100951 3.279577 4.368069 1.776005 8 H 2.559171 2.055701 1.104918 2.030711 3.185217 9 C 2.483174 1.456734 2.418322 2.771539 2.772523 10 H 2.807641 2.120821 2.949072 3.195317 2.651751 11 H 2.727260 2.088838 3.274247 3.746688 3.099462 12 H 3.392067 2.082131 2.524868 2.414153 3.758945 6 7 8 9 10 6 H 0.000000 7 H 1.769711 0.000000 8 H 2.183885 3.432233 0.000000 9 C 3.402957 2.775210 3.377749 0.000000 10 H 3.777546 3.213274 3.890575 1.096267 0.000000 11 H 3.716447 2.569073 4.108789 1.091548 1.778401 12 H 4.171596 3.730724 3.593634 1.087078 1.770936 11 12 11 H 0.000000 12 H 1.782616 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8082362 4.2681150 3.0192782 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.8982474932 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.74D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.006112 0.023787 0.001524 Rot= 0.999985 -0.004216 0.001669 0.003009 Ang= -0.62 deg. 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) = -248.593003113 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001153677 -0.003192573 0.000579621 2 7 0.001738982 0.007008317 0.000909238 3 6 0.000455328 -0.004476038 0.001394011 4 8 -0.000000154 -0.001312291 0.000522252 5 1 -0.000175090 -0.000181061 -0.000347144 6 1 -0.000076528 0.000047135 0.000331867 7 1 0.000002765 -0.000011947 0.000062467 8 1 0.000233816 0.002816850 -0.001473055 9 6 -0.001171577 -0.000488798 -0.001685018 10 1 -0.000068819 -0.000076296 -0.000120059 11 1 -0.000115910 0.000072185 0.000024297 12 1 0.000330862 -0.000205482 -0.000198475 ------------------------------------------------------------------- Cartesian Forces: Max 0.007008317 RMS 0.001700969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003388719 RMS 0.000973599 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00179 0.00318 0.01246 0.04908 0.06589 Eigenvalues --- 0.07103 0.07299 0.07406 0.12600 0.13550 Eigenvalues --- 0.14680 0.14961 0.16010 0.17079 0.18095 Eigenvalues --- 0.18959 0.20621 0.25119 0.31677 0.32350 Eigenvalues --- 0.33693 0.34063 0.34300 0.34508 0.35497 Eigenvalues --- 0.35998 0.37014 0.40787 0.867901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.59775554D-04 EMin= 1.78579902D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02176911 RMS(Int)= 0.00050281 Iteration 2 RMS(Cart)= 0.00057460 RMS(Int)= 0.00027964 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00027964 Iteration 1 RMS(Cart)= 0.00004239 RMS(Int)= 0.00003180 Iteration 2 RMS(Cart)= 0.00001797 RMS(Int)= 0.00003547 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00003888 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00004057 Iteration 5 RMS(Cart)= 0.00000137 RMS(Int)= 0.00004133 Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.00004165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74787 -0.00025 0.00000 -0.00350 -0.00350 2.74436 R2 2.07182 0.00003 0.00000 -0.00044 -0.00044 2.07138 R3 2.06100 -0.00021 0.00000 -0.00014 -0.00014 2.06085 R4 2.06381 -0.00001 0.00000 0.00083 0.00083 2.06464 R5 2.58290 0.00024 0.00000 -0.00495 -0.00495 2.57796 R6 2.75283 -0.00037 0.00000 -0.00362 -0.00362 2.74920 R7 2.29506 -0.00009 0.00000 0.00060 0.00060 2.29566 R8 2.08799 0.00004 0.00000 0.00027 0.00027 2.08826 R9 2.07164 -0.00002 0.00000 -0.00005 -0.00005 2.07160 R10 2.06273 0.00004 0.00000 0.00073 0.00073 2.06346 R11 2.05428 -0.00013 0.00000 0.00002 0.00002 2.05430 A1 1.94145 0.00070 0.00000 0.00042 0.00042 1.94187 A2 1.91594 -0.00048 0.00000 0.00006 0.00006 1.91600 A3 1.92675 -0.00017 0.00000 0.00034 0.00034 1.92710 A4 1.89417 0.00001 0.00000 0.00031 0.00031 1.89448 A5 1.89351 -0.00022 0.00000 -0.00121 -0.00121 1.89230 A6 1.89093 0.00015 0.00000 0.00006 0.00006 1.89100 A7 2.07586 0.00130 0.00000 0.01695 0.01660 2.09245 A8 2.04371 -0.00233 0.00000 -0.01039 -0.01104 2.03267 A9 2.05623 0.00162 0.00000 0.01701 0.01665 2.07287 A10 2.19245 -0.00003 0.00000 0.00261 0.00172 2.19417 A11 1.95670 0.00022 0.00000 0.00143 0.00054 1.95724 A12 2.13182 -0.00008 0.00000 0.00082 -0.00007 2.13175 A13 1.94719 0.00005 0.00000 -0.00307 -0.00307 1.94412 A14 1.90718 0.00026 0.00000 0.00397 0.00398 1.91115 A15 1.90252 -0.00062 0.00000 -0.00366 -0.00366 1.89886 A16 1.89811 -0.00011 0.00000 -0.00091 -0.00090 1.89720 A17 1.89209 0.00030 0.00000 0.00297 0.00296 1.89505 A18 1.91665 0.00013 0.00000 0.00072 0.00073 1.91737 D1 -1.61980 -0.00093 0.00000 -0.05598 -0.05587 -1.67567 D2 1.03059 0.00077 0.00000 -0.00126 -0.00138 1.02921 D3 0.47690 -0.00079 0.00000 -0.05529 -0.05518 0.42172 D4 3.12729 0.00092 0.00000 -0.00057 -0.00069 3.12661 D5 2.56032 -0.00101 0.00000 -0.05497 -0.05486 2.50546 D6 -1.07248 0.00070 0.00000 -0.00025 -0.00036 -1.07284 D7 2.72271 0.00162 0.00000 0.00000 0.00000 2.72272 D8 -0.48936 0.00339 0.00000 0.07744 0.07772 -0.41164 D9 0.07582 0.00101 0.00000 -0.04747 -0.04804 0.02778 D10 -3.13625 0.00277 0.00000 0.02996 0.02968 -3.10658 D11 -1.10187 -0.00082 0.00000 0.01026 0.01038 -1.09149 D12 0.99764 -0.00076 0.00000 0.00981 0.00993 1.00757 D13 3.09236 -0.00081 0.00000 0.01087 0.01098 3.10334 D14 1.55415 0.00079 0.00000 0.06446 0.06434 1.61850 D15 -2.62952 0.00085 0.00000 0.06400 0.06389 -2.56563 D16 -0.53481 0.00080 0.00000 0.06506 0.06494 -0.46986 Item Value Threshold Converged? Maximum Force 0.003170 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.053552 0.001800 NO RMS Displacement 0.021774 0.001200 NO Predicted change in Energy=-3.372682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130934 -0.317251 0.041672 2 7 0 -0.011381 -0.193117 1.483664 3 6 0 1.212080 0.019035 2.048608 4 8 0 1.414118 0.533890 3.130212 5 1 0 -0.408675 0.638351 -0.417865 6 1 0 0.820589 -0.641786 -0.380934 7 1 0 -0.891836 -1.057985 -0.215284 8 1 0 2.036303 -0.329373 1.400205 9 6 0 -1.198564 0.252721 2.196626 10 1 0 -1.493852 1.262692 1.889198 11 1 0 -2.024892 -0.431155 1.992120 12 1 0 -0.983642 0.263977 3.262200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452254 0.000000 3 C 2.438148 1.364195 0.000000 4 O 3.556784 2.296021 1.214810 0.000000 5 H 1.096125 2.113053 3.015607 3.990281 0.000000 6 H 1.090557 2.090503 2.548062 3.750019 1.775164 7 H 1.092559 2.099909 3.272864 4.363924 1.775399 8 H 2.557865 2.053908 1.105059 2.031074 3.196840 9 C 2.471543 1.454816 2.426464 2.788683 2.758296 10 H 2.786954 2.116969 2.982309 3.244621 2.624871 11 H 2.721084 2.090315 3.268616 3.748781 3.092576 12 H 3.381824 2.077839 2.520714 2.416512 3.743477 6 7 8 9 10 6 H 0.000000 7 H 1.770046 0.000000 8 H 2.178995 3.422671 0.000000 9 C 3.394250 2.762125 3.381935 0.000000 10 H 3.759943 3.190110 3.903303 1.096243 0.000000 11 H 3.711133 2.559172 4.105365 1.091936 1.778120 12 H 4.165102 3.721411 3.597103 1.087091 1.772817 11 12 11 H 0.000000 12 H 1.783399 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8556243 4.2448200 3.0097681 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.8781207532 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.71D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.011828 0.010807 0.006062 Rot= 0.999988 -0.002458 0.001003 0.004149 Ang= -0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.593349613 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391209 -0.004106991 0.000127682 2 7 -0.000653093 0.003892863 0.000454058 3 6 0.001067595 0.004269765 -0.002997259 4 8 -0.000380980 -0.004307119 0.002190708 5 1 -0.000027219 0.000033045 -0.000066576 6 1 -0.000039149 0.000062070 0.000055617 7 1 0.000054001 0.000044407 -0.000060152 8 1 -0.000097401 0.000055685 -0.000026101 9 6 -0.000182933 0.000021647 0.000174917 10 1 -0.000061325 -0.000073316 0.000067968 11 1 0.000054950 0.000035147 0.000031147 12 1 -0.000125656 0.000072798 0.000047991 ------------------------------------------------------------------- Cartesian Forces: Max 0.004307119 RMS 0.001534936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005257631 RMS 0.001038796 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.47D-04 DEPred=-3.37D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D+00 5.3625D-01 Trust test= 1.03D+00 RLast= 1.79D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00318 0.01212 0.04953 0.06596 Eigenvalues --- 0.07098 0.07307 0.07404 0.12606 0.13552 Eigenvalues --- 0.14674 0.14954 0.16057 0.17013 0.18098 Eigenvalues --- 0.18837 0.20572 0.25196 0.31716 0.32368 Eigenvalues --- 0.33704 0.34067 0.34297 0.34511 0.35490 Eigenvalues --- 0.36064 0.37091 0.40742 0.867911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.40980262D-06 EMin= 1.79143878D-03 Quartic linear search produced a step of 0.05895. Iteration 1 RMS(Cart)= 0.00764112 RMS(Int)= 0.00004084 Iteration 2 RMS(Cart)= 0.00003900 RMS(Int)= 0.00001952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001952 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74436 0.00025 -0.00021 0.00035 0.00014 2.74450 R2 2.07138 0.00006 -0.00003 0.00011 0.00009 2.07146 R3 2.06085 -0.00007 -0.00001 -0.00016 -0.00017 2.06068 R4 2.06464 -0.00005 0.00005 -0.00009 -0.00004 2.06459 R5 2.57796 0.00019 -0.00029 0.00049 0.00020 2.57816 R6 2.74920 0.00043 -0.00021 0.00119 0.00098 2.75018 R7 2.29566 0.00006 0.00004 0.00012 0.00016 2.29582 R8 2.08826 -0.00007 0.00002 -0.00034 -0.00033 2.08793 R9 2.07160 -0.00007 -0.00000 -0.00036 -0.00037 2.07123 R10 2.06346 -0.00007 0.00004 -0.00011 -0.00006 2.06340 R11 2.05430 0.00002 0.00000 0.00003 0.00003 2.05433 A1 1.94187 0.00005 0.00002 -0.00031 -0.00029 1.94158 A2 1.91600 -0.00008 0.00000 -0.00066 -0.00065 1.91534 A3 1.92710 0.00012 0.00002 0.00144 0.00146 1.92855 A4 1.89448 -0.00002 0.00002 -0.00052 -0.00051 1.89397 A5 1.89230 -0.00006 -0.00007 -0.00006 -0.00013 1.89217 A6 1.89100 -0.00001 0.00000 0.00011 0.00011 1.89111 A7 2.09245 -0.00014 0.00098 0.00136 0.00230 2.09475 A8 2.03267 0.00092 -0.00065 0.00095 0.00024 2.03291 A9 2.07287 -0.00027 0.00098 0.00039 0.00134 2.07421 A10 2.19417 -0.00021 0.00010 -0.00059 -0.00054 2.19363 A11 1.95724 0.00005 0.00003 -0.00026 -0.00028 1.95696 A12 2.13175 0.00019 -0.00000 0.00085 0.00079 2.13254 A13 1.94412 0.00010 -0.00018 0.00031 0.00013 1.94425 A14 1.91115 -0.00006 0.00023 -0.00027 -0.00004 1.91111 A15 1.89886 0.00020 -0.00022 0.00122 0.00100 1.89986 A16 1.89720 -0.00005 -0.00005 -0.00047 -0.00052 1.89668 A17 1.89505 -0.00013 0.00017 -0.00024 -0.00006 1.89499 A18 1.91737 -0.00008 0.00004 -0.00056 -0.00052 1.91685 D1 -1.67567 -0.00058 -0.00329 -0.00986 -0.01314 -1.68882 D2 1.02921 0.00059 -0.00008 -0.00325 -0.00334 1.02587 D3 0.42172 -0.00062 -0.00325 -0.01115 -0.01439 0.40733 D4 3.12661 0.00054 -0.00004 -0.00454 -0.00458 3.12202 D5 2.50546 -0.00061 -0.00323 -0.01053 -0.01376 2.49170 D6 -1.07284 0.00056 -0.00002 -0.00393 -0.00395 -1.07679 D7 2.72272 0.00526 0.00000 0.00000 0.00000 2.72272 D8 -0.41164 0.00080 0.00458 -0.00035 0.00425 -0.40739 D9 0.02778 0.00377 -0.00283 -0.00690 -0.00978 0.01800 D10 -3.10658 -0.00069 0.00175 -0.00725 -0.00552 -3.11210 D11 -1.09149 -0.00055 0.00061 0.00982 0.01044 -1.08105 D12 1.00757 -0.00058 0.00059 0.00925 0.00984 1.01741 D13 3.10334 -0.00059 0.00065 0.00914 0.00979 3.11313 D14 1.61850 0.00063 0.00379 0.01660 0.02038 1.63888 D15 -2.56563 0.00060 0.00377 0.01603 0.01978 -2.54585 D16 -0.46986 0.00060 0.00383 0.01592 0.01974 -0.45013 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.023538 0.001800 NO RMS Displacement 0.007641 0.001200 NO Predicted change in Energy=-3.982747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131032 -0.314772 0.040603 2 7 0 -0.010894 -0.189630 1.482532 3 6 0 1.212799 0.013850 2.050415 4 8 0 1.415359 0.528401 3.132160 5 1 0 -0.414244 0.639403 -0.418668 6 1 0 0.822392 -0.633126 -0.382187 7 1 0 -0.887488 -1.059772 -0.217051 8 1 0 2.035877 -0.337578 1.402483 9 6 0 -1.198802 0.254363 2.196496 10 1 0 -1.502521 1.259236 1.881364 11 1 0 -2.021174 -0.436808 2.000951 12 1 0 -0.980956 0.276433 3.261323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452327 0.000000 3 C 2.439922 1.364302 0.000000 4 O 3.558089 2.295874 1.214894 0.000000 5 H 1.096170 2.112948 3.022409 3.996017 0.000000 6 H 1.090467 2.090032 2.547263 3.748519 1.774804 7 H 1.092536 2.100987 3.271891 4.363784 1.775332 8 H 2.559440 2.053672 1.104886 2.031439 3.205336 9 C 2.472231 1.455335 2.427963 2.790054 2.757331 10 H 2.783323 2.117364 2.992078 3.257704 2.618910 11 H 2.725894 2.090713 3.265597 3.744465 3.097582 12 H 3.383036 2.079022 2.519487 2.412985 3.741022 6 7 8 9 10 6 H 0.000000 7 H 1.770025 0.000000 8 H 2.178289 3.419140 0.000000 9 C 3.394477 2.765696 3.382898 0.000000 10 H 3.756318 3.187382 3.911445 1.096049 0.000000 11 H 3.715341 2.567657 4.102155 1.091903 1.777601 12 H 4.165877 3.727367 3.596328 1.087106 1.772630 11 12 11 H 0.000000 12 H 1.783060 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8518017 4.2417248 3.0073823 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.8393786387 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.71D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.001637 0.003467 0.000205 Rot= 0.999999 -0.000613 0.000181 0.000797 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.593353887 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575507 -0.004017288 0.000287828 2 7 -0.000978149 0.003769605 0.000746314 3 6 0.000690337 0.004913926 -0.003252743 4 8 -0.000285081 -0.004615227 0.002209748 5 1 -0.000006057 0.000006270 0.000014151 6 1 0.000005096 0.000003466 -0.000001628 7 1 -0.000013694 0.000006939 0.000000205 8 1 0.000001885 -0.000027580 0.000001694 9 6 0.000011740 -0.000065021 0.000017510 10 1 0.000000486 0.000017879 0.000003368 11 1 -0.000024402 -0.000003436 -0.000013237 12 1 0.000022332 0.000010467 -0.000013210 ------------------------------------------------------------------- Cartesian Forces: Max 0.004913926 RMS 0.001613763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005512873 RMS 0.001083212 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 27 out of 61 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 DE= -4.27D-06 DEPred=-3.98D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 5.0454D+00 1.4303D-01 Trust test= 1.07D+00 RLast= 4.77D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00172 0.00312 0.01122 0.05031 0.06595 Eigenvalues --- 0.07136 0.07325 0.07416 0.12595 0.13544 Eigenvalues --- 0.14700 0.14992 0.16084 0.17237 0.18115 Eigenvalues --- 0.18997 0.20568 0.25245 0.31856 0.32375 Eigenvalues --- 0.33741 0.34135 0.34297 0.34510 0.35512 Eigenvalues --- 0.36115 0.37294 0.40875 0.868831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.81459476D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96158 0.03842 Iteration 1 RMS(Cart)= 0.00057228 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74450 0.00000 -0.00001 0.00000 -0.00000 2.74450 R2 2.07146 0.00000 -0.00000 0.00002 0.00001 2.07148 R3 2.06068 0.00000 0.00001 -0.00000 0.00001 2.06069 R4 2.06459 0.00000 0.00000 0.00000 0.00000 2.06460 R5 2.57816 -0.00003 -0.00001 -0.00006 -0.00006 2.57809 R6 2.75018 -0.00002 -0.00004 -0.00007 -0.00010 2.75008 R7 2.29582 -0.00003 -0.00001 -0.00001 -0.00002 2.29580 R8 2.08793 0.00001 0.00001 0.00001 0.00002 2.08796 R9 2.07123 0.00002 0.00001 0.00003 0.00004 2.07127 R10 2.06340 0.00002 0.00000 0.00006 0.00006 2.06346 R11 2.05433 -0.00001 -0.00000 -0.00002 -0.00002 2.05431 A1 1.94158 -0.00003 0.00001 -0.00015 -0.00014 1.94144 A2 1.91534 0.00001 0.00003 0.00002 0.00005 1.91539 A3 1.92855 0.00000 -0.00006 0.00006 0.00001 1.92856 A4 1.89397 0.00001 0.00002 -0.00001 0.00001 1.89398 A5 1.89217 0.00000 0.00001 -0.00006 -0.00006 1.89212 A6 1.89111 0.00001 -0.00000 0.00014 0.00014 1.89124 A7 2.09475 -0.00030 -0.00009 -0.00012 -0.00020 2.09455 A8 2.03291 0.00101 -0.00001 0.00034 0.00033 2.03324 A9 2.07421 -0.00023 -0.00005 0.00014 0.00009 2.07430 A10 2.19363 0.00001 0.00002 -0.00006 -0.00004 2.19359 A11 1.95696 0.00001 0.00001 0.00000 0.00002 1.95697 A12 2.13254 0.00002 -0.00003 0.00006 0.00003 2.13257 A13 1.94425 -0.00000 -0.00000 0.00007 0.00006 1.94431 A14 1.91111 0.00002 0.00000 0.00010 0.00011 1.91122 A15 1.89986 -0.00003 -0.00004 -0.00014 -0.00018 1.89968 A16 1.89668 -0.00000 0.00002 -0.00002 -0.00000 1.89668 A17 1.89499 -0.00000 0.00000 -0.00012 -0.00011 1.89487 A18 1.91685 0.00002 0.00002 0.00011 0.00013 1.91699 D1 -1.68882 -0.00057 0.00050 -0.00045 0.00005 -1.68876 D2 1.02587 0.00057 0.00013 0.00049 0.00062 1.02649 D3 0.40733 -0.00058 0.00055 -0.00054 0.00001 0.40734 D4 3.12202 0.00057 0.00018 0.00040 0.00057 3.12260 D5 2.49170 -0.00056 0.00053 -0.00032 0.00021 2.49191 D6 -1.07679 0.00058 0.00015 0.00062 0.00078 -1.07602 D7 2.72272 0.00551 -0.00000 0.00000 -0.00000 2.72272 D8 -0.40739 0.00071 -0.00016 -0.00014 -0.00031 -0.40769 D9 0.01800 0.00405 0.00038 -0.00100 -0.00063 0.01737 D10 -3.11210 -0.00076 0.00021 -0.00115 -0.00094 -3.11304 D11 -1.08105 -0.00056 -0.00040 -0.00098 -0.00138 -1.08243 D12 1.01741 -0.00056 -0.00038 -0.00089 -0.00127 1.01614 D13 3.11313 -0.00054 -0.00038 -0.00078 -0.00116 3.11197 D14 1.63888 0.00054 -0.00078 -0.00011 -0.00090 1.63798 D15 -2.54585 0.00055 -0.00076 -0.00003 -0.00079 -2.54663 D16 -0.45013 0.00056 -0.00076 0.00008 -0.00067 -0.45080 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001928 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-6.262631D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130917 -0.314908 0.040575 2 7 0 -0.010983 -0.189320 1.482481 3 6 0 1.212733 0.014198 2.050218 4 8 0 1.415362 0.529098 3.131774 5 1 0 -0.413905 0.639238 -0.418913 6 1 0 0.822516 -0.633509 -0.382018 7 1 0 -0.887566 -1.059751 -0.216964 8 1 0 2.035740 -0.337838 1.402507 9 6 0 -1.198880 0.254289 2.196590 10 1 0 -1.502331 1.259556 1.882384 11 1 0 -2.021454 -0.436499 2.000368 12 1 0 -0.980999 0.275447 3.261418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452326 0.000000 3 C 2.439748 1.364268 0.000000 4 O 3.557926 2.295812 1.214884 0.000000 5 H 1.096178 2.112854 3.022124 3.995714 0.000000 6 H 1.090470 2.090068 2.547071 3.748314 1.774819 7 H 1.092537 2.100991 3.271810 4.363710 1.775303 8 H 2.559255 2.053662 1.104898 2.031455 3.205153 9 C 2.472435 1.455280 2.427951 2.790045 2.757757 10 H 2.784237 2.117376 2.991765 3.256912 2.620197 11 H 2.725749 2.090765 3.265820 3.744885 3.097474 12 H 3.383045 2.078835 2.519468 2.413233 3.741494 6 7 8 9 10 6 H 0.000000 7 H 1.770115 0.000000 8 H 2.178041 3.419000 0.000000 9 C 3.394621 2.765658 3.382891 0.000000 10 H 3.757143 3.188164 3.911508 1.096070 0.000000 11 H 3.715204 2.567237 4.102194 1.091933 1.777643 12 H 4.165753 3.727013 3.596163 1.087096 1.772567 11 12 11 H 0.000000 12 H 1.783160 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8506515 4.2421792 3.0074729 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.8410875387 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.71D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000194 -0.000087 -0.000140 Rot= 1.000000 0.000060 -0.000027 -0.000069 Ang= 0.01 deg. 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) = -248.593353960 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000525788 -0.003980214 0.000292574 2 7 -0.000939931 0.003708963 0.000703253 3 6 0.000693972 0.004881591 -0.003228076 4 8 -0.000275831 -0.004599001 0.002230807 5 1 -0.000003184 -0.000000289 0.000001052 6 1 -0.000002127 0.000000963 0.000003506 7 1 -0.000004143 -0.000000099 -0.000001890 8 1 -0.000001407 -0.000005554 -0.000001664 9 6 0.000001601 -0.000024002 0.000005936 10 1 -0.000002509 0.000006962 0.000001792 11 1 0.000002367 0.000002417 -0.000007945 12 1 0.000005404 0.000008263 0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004881591 RMS 0.001600997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005498213 RMS 0.001080234 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 27 out of 61 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= -7.23D-08 DEPred=-6.26D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.12D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00167 0.00312 0.01011 0.04858 0.06429 Eigenvalues --- 0.06940 0.07297 0.07459 0.12543 0.13559 Eigenvalues --- 0.14676 0.14961 0.16086 0.17540 0.17917 Eigenvalues --- 0.19745 0.20578 0.25332 0.31958 0.32375 Eigenvalues --- 0.33701 0.34076 0.34468 0.34569 0.35587 Eigenvalues --- 0.36210 0.37420 0.41185 0.865351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.59474457D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31170 -0.30952 -0.00218 Iteration 1 RMS(Cart)= 0.00016492 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74450 0.00001 -0.00000 0.00002 0.00002 2.74452 R2 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 R3 2.06069 -0.00000 0.00000 -0.00001 -0.00001 2.06068 R4 2.06460 0.00000 0.00000 0.00001 0.00001 2.06460 R5 2.57809 -0.00000 -0.00002 0.00001 -0.00001 2.57808 R6 2.75008 -0.00001 -0.00003 0.00000 -0.00003 2.75005 R7 2.29580 -0.00001 -0.00001 -0.00001 -0.00001 2.29579 R8 2.08796 0.00000 0.00001 0.00000 0.00001 2.08796 R9 2.07127 0.00001 0.00001 0.00001 0.00002 2.07129 R10 2.06346 -0.00000 0.00002 -0.00002 -0.00001 2.06345 R11 2.05431 0.00000 -0.00001 0.00001 0.00001 2.05432 A1 1.94144 -0.00000 -0.00004 0.00002 -0.00002 1.94142 A2 1.91539 -0.00000 0.00001 -0.00003 -0.00002 1.91537 A3 1.92856 0.00000 0.00001 0.00001 0.00001 1.92857 A4 1.89398 0.00000 0.00000 0.00001 0.00001 1.89399 A5 1.89212 -0.00000 -0.00002 -0.00001 -0.00002 1.89209 A6 1.89124 0.00000 0.00004 -0.00000 0.00004 1.89128 A7 2.09455 -0.00024 -0.00006 0.00009 0.00003 2.09458 A8 2.03324 0.00096 0.00010 -0.00005 0.00005 2.03328 A9 2.07430 -0.00024 0.00003 -0.00003 -0.00000 2.07429 A10 2.19359 0.00002 -0.00001 0.00001 0.00000 2.19359 A11 1.95697 0.00001 0.00000 -0.00003 -0.00003 1.95694 A12 2.13257 0.00002 0.00001 0.00002 0.00003 2.13259 A13 1.94431 0.00000 0.00002 0.00000 0.00002 1.94434 A14 1.91122 -0.00001 0.00003 -0.00006 -0.00003 1.91119 A15 1.89968 -0.00000 -0.00005 0.00005 -0.00001 1.89967 A16 1.89668 -0.00000 -0.00000 -0.00001 -0.00001 1.89667 A17 1.89487 -0.00000 -0.00004 -0.00003 -0.00007 1.89480 A18 1.91699 0.00001 0.00004 0.00005 0.00009 1.91708 D1 -1.68876 -0.00057 -0.00001 -0.00003 -0.00004 -1.68881 D2 1.02649 0.00057 0.00018 -0.00003 0.00015 1.02664 D3 0.40734 -0.00057 -0.00003 -0.00002 -0.00005 0.40729 D4 3.12260 0.00057 0.00017 -0.00002 0.00014 3.12274 D5 2.49191 -0.00056 0.00004 -0.00004 -0.00000 2.49191 D6 -1.07602 0.00057 0.00023 -0.00005 0.00019 -1.07583 D7 2.72272 0.00550 -0.00000 0.00000 -0.00000 2.72272 D8 -0.40769 0.00072 -0.00009 0.00001 -0.00008 -0.40777 D9 0.01737 0.00405 -0.00022 0.00001 -0.00021 0.01716 D10 -3.11304 -0.00073 -0.00030 0.00002 -0.00028 -3.11332 D11 -1.08243 -0.00056 -0.00041 -0.00002 -0.00043 -1.08285 D12 1.01614 -0.00056 -0.00037 -0.00007 -0.00045 1.01570 D13 3.11197 -0.00055 -0.00034 -0.00001 -0.00035 3.11162 D14 1.63798 0.00056 -0.00023 0.00001 -0.00023 1.63775 D15 -2.54663 0.00055 -0.00020 -0.00005 -0.00025 -2.54688 D16 -0.45080 0.00056 -0.00017 0.00001 -0.00016 -0.45096 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000555 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-3.758467D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4523 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3643 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4553 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2149 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0961 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.2363 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7438 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4983 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.517 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.4103 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.3602 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.0089 -DE/DX = -0.0002 ! ! A8 A(1,2,9) 116.4959 -DE/DX = 0.001 ! ! A9 A(3,2,9) 118.8484 -DE/DX = -0.0002 ! ! A10 A(2,3,4) 125.6836 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.1262 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.187 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.401 -DE/DX = 0.0 ! ! A14 A(2,9,11) 109.5048 -DE/DX = 0.0 ! ! A15 A(2,9,12) 108.8434 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.6718 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5681 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8352 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -96.759 -DE/DX = -0.0006 ! ! D2 D(5,1,2,9) 58.8136 -DE/DX = 0.0006 ! ! D3 D(6,1,2,3) 23.3389 -DE/DX = -0.0006 ! ! D4 D(6,1,2,9) 178.9115 -DE/DX = 0.0006 ! ! D5 D(7,1,2,3) 142.776 -DE/DX = -0.0006 ! ! D6 D(7,1,2,9) -61.6514 -DE/DX = 0.0006 ! ! D7 D(1,2,3,4) 156.0001 -DE/DX = 0.0055 ! ! D8 D(1,2,3,8) -23.3591 -DE/DX = 0.0007 ! ! D9 D(9,2,3,4) 0.9953 -DE/DX = 0.004 ! ! D10 D(9,2,3,8) -178.3639 -DE/DX = -0.0007 ! ! D11 D(1,2,9,10) -62.0185 -DE/DX = -0.0006 ! ! D12 D(1,2,9,11) 58.2207 -DE/DX = -0.0006 ! ! D13 D(1,2,9,12) 178.303 -DE/DX = -0.0006 ! ! D14 D(3,2,9,10) 93.8494 -DE/DX = 0.0006 ! ! D15 D(3,2,9,11) -145.9114 -DE/DX = 0.0006 ! ! D16 D(3,2,9,12) -25.8291 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01351216 RMS(Int)= 0.01017927 Iteration 2 RMS(Cart)= 0.00029067 RMS(Int)= 0.01017516 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.01017516 Iteration 1 RMS(Cart)= 0.00573511 RMS(Int)= 0.00433133 Iteration 2 RMS(Cart)= 0.00244041 RMS(Int)= 0.00483264 Iteration 3 RMS(Cart)= 0.00103999 RMS(Int)= 0.00530073 Iteration 4 RMS(Cart)= 0.00044349 RMS(Int)= 0.00553414 Iteration 5 RMS(Cart)= 0.00018917 RMS(Int)= 0.00563893 Iteration 6 RMS(Cart)= 0.00008070 RMS(Int)= 0.00568452 Iteration 7 RMS(Cart)= 0.00003443 RMS(Int)= 0.00570413 Iteration 8 RMS(Cart)= 0.00001469 RMS(Int)= 0.00571252 Iteration 9 RMS(Cart)= 0.00000627 RMS(Int)= 0.00571611 Iteration 10 RMS(Cart)= 0.00000267 RMS(Int)= 0.00571764 Iteration 11 RMS(Cart)= 0.00000114 RMS(Int)= 0.00571829 Iteration 12 RMS(Cart)= 0.00000049 RMS(Int)= 0.00571857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127659 -0.318468 0.034427 2 7 0 -0.015018 -0.170110 1.474782 3 6 0 1.209226 0.036362 2.040300 4 8 0 1.408731 0.474297 3.156031 5 1 0 -0.414027 0.626888 -0.440891 6 1 0 0.829509 -0.637959 -0.378945 7 1 0 -0.878866 -1.071531 -0.215052 8 1 0 2.031021 -0.318729 1.392710 9 6 0 -1.199543 0.262907 2.200878 10 1 0 -1.515414 1.265235 1.889475 11 1 0 -2.017716 -0.435469 2.013297 12 1 0 -0.970929 0.286577 3.263409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452351 0.000000 3 C 2.436533 1.364263 0.000000 4 O 3.568387 2.295413 1.215091 0.000000 5 H 1.096190 2.112869 3.023240 4.035292 0.000000 6 H 1.090468 2.090075 2.540008 3.750822 1.774840 7 H 1.092546 2.101032 3.267135 4.357395 1.775305 8 H 2.550457 2.053071 1.104903 2.031118 3.199148 9 C 2.486050 1.455272 2.424721 2.785695 2.780011 10 H 2.806276 2.117397 2.992748 3.283348 2.655399 11 H 2.738966 2.090744 3.261366 3.724789 3.118246 12 H 3.391683 2.078825 2.512306 2.389467 3.761355 6 7 8 9 10 6 H 0.000000 7 H 1.770139 0.000000 8 H 2.164324 3.408674 0.000000 9 C 3.403542 2.778539 3.380530 0.000000 10 H 3.777107 3.208536 3.915728 1.096087 0.000000 11 H 3.724314 2.582072 4.097686 1.091936 1.777648 12 H 4.166904 3.735322 3.588540 1.087105 1.772549 11 12 11 H 0.000000 12 H 1.783225 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8467285 4.2433052 2.9964761 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.7898947408 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.78D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.006134 0.023682 0.001121 Rot= 0.999985 -0.004264 0.001585 0.003175 Ang= -0.64 deg. 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) = -248.593859919 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001187188 -0.002081874 0.000501550 2 7 0.001790612 0.006018437 0.000295881 3 6 0.000109943 -0.006132280 0.002248071 4 8 0.000118511 0.000123106 -0.000149156 5 1 -0.000169293 -0.000177401 -0.000347719 6 1 -0.000072392 0.000042807 0.000276657 7 1 0.000018154 -0.000020366 0.000116777 8 1 0.000301202 0.002916674 -0.001281160 9 6 -0.001026689 -0.000436801 -0.001429167 10 1 -0.000071068 -0.000082898 -0.000149217 11 1 -0.000102804 0.000059980 0.000068107 12 1 0.000291011 -0.000229386 -0.000150623 ------------------------------------------------------------------- Cartesian Forces: Max 0.006132280 RMS 0.001685323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003313124 RMS 0.000879111 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00166 0.00312 0.01006 0.04861 0.06429 Eigenvalues --- 0.06940 0.07296 0.07459 0.12544 0.13554 Eigenvalues --- 0.14675 0.14979 0.16084 0.17539 0.17924 Eigenvalues --- 0.19697 0.20578 0.25351 0.31955 0.32378 Eigenvalues --- 0.33700 0.34076 0.34468 0.34569 0.35587 Eigenvalues --- 0.36209 0.37423 0.41176 0.865361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.70221096D-04 EMin= 1.66401530D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02278456 RMS(Int)= 0.00054717 Iteration 2 RMS(Cart)= 0.00060347 RMS(Int)= 0.00031028 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031028 Iteration 1 RMS(Cart)= 0.00004189 RMS(Int)= 0.00003226 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00003599 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00003949 Iteration 4 RMS(Cart)= 0.00000328 RMS(Int)= 0.00004125 Iteration 5 RMS(Cart)= 0.00000140 RMS(Int)= 0.00004204 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00004238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74455 -0.00020 0.00000 -0.00325 -0.00325 2.74130 R2 2.07150 0.00004 0.00000 -0.00023 -0.00023 2.07127 R3 2.06069 -0.00018 0.00000 -0.00010 -0.00010 2.06059 R4 2.06461 -0.00003 0.00000 0.00054 0.00054 2.06515 R5 2.57808 0.00035 0.00000 -0.00432 -0.00432 2.57376 R6 2.75007 -0.00029 0.00000 -0.00238 -0.00238 2.74769 R7 2.29619 -0.00007 0.00000 0.00085 0.00085 2.29704 R8 2.08796 0.00004 0.00000 0.00002 0.00002 2.08798 R9 2.07130 -0.00001 0.00000 -0.00053 -0.00053 2.07077 R10 2.06346 0.00003 0.00000 0.00097 0.00097 2.06443 R11 2.05433 -0.00009 0.00000 -0.00009 -0.00009 2.05424 A1 1.94142 0.00070 0.00000 0.00034 0.00034 1.94176 A2 1.91537 -0.00040 0.00000 -0.00010 -0.00010 1.91527 A3 1.92858 -0.00026 0.00000 0.00070 0.00070 1.92928 A4 1.89400 -0.00001 0.00000 -0.00028 -0.00028 1.89372 A5 1.89209 -0.00018 0.00000 -0.00099 -0.00099 1.89110 A6 1.89127 0.00014 0.00000 0.00030 0.00030 1.89158 A7 2.08996 0.00118 0.00000 0.01489 0.01438 2.10435 A8 2.05114 -0.00230 0.00000 -0.00883 -0.00957 2.04157 A9 2.06981 0.00149 0.00000 0.01598 0.01548 2.08529 A10 2.19261 0.00015 0.00000 0.00251 0.00154 2.19416 A11 1.95610 0.00023 0.00000 0.00198 0.00102 1.95712 A12 2.13163 -0.00015 0.00000 0.00125 0.00028 2.13191 A13 1.94433 0.00002 0.00000 -0.00252 -0.00252 1.94182 A14 1.91120 0.00026 0.00000 0.00433 0.00433 1.91553 A15 1.89966 -0.00056 0.00000 -0.00321 -0.00321 1.89645 A16 1.89666 -0.00010 0.00000 -0.00109 -0.00109 1.89558 A17 1.89481 0.00031 0.00000 0.00360 0.00360 1.89841 A18 1.91708 0.00008 0.00000 -0.00112 -0.00111 1.91596 D1 -1.69959 -0.00074 0.00000 -0.06213 -0.06201 -1.76160 D2 1.03746 0.00055 0.00000 0.00017 0.00004 1.03750 D3 0.39651 -0.00057 0.00000 -0.06232 -0.06220 0.33431 D4 3.13356 0.00072 0.00000 -0.00002 -0.00015 3.13341 D5 2.48112 -0.00080 0.00000 -0.06158 -0.06145 2.41966 D6 -1.06502 0.00049 0.00000 0.00072 0.00060 -1.06442 D7 2.82743 0.00006 0.00000 0.00000 0.00000 2.82744 D8 -0.39415 0.00331 0.00000 0.08055 0.08084 -0.31330 D9 0.09467 -0.00038 0.00000 -0.05727 -0.05785 0.03682 D10 -3.12691 0.00288 0.00000 0.02328 0.02299 -3.10392 D11 -1.09348 -0.00060 0.00000 0.01254 0.01265 -1.08082 D12 1.00507 -0.00054 0.00000 0.01242 0.01253 1.01761 D13 3.10099 -0.00063 0.00000 0.01170 0.01181 3.11281 D14 1.64836 0.00062 0.00000 0.07393 0.07382 1.72218 D15 -2.53628 0.00067 0.00000 0.07382 0.07370 -2.46258 D16 -0.44036 0.00058 0.00000 0.07310 0.07298 -0.36738 Item Value Threshold Converged? Maximum Force 0.003306 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.057641 0.001800 NO RMS Displacement 0.022778 0.001200 NO Predicted change in Energy=-3.458267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129611 -0.310909 0.037680 2 7 0 -0.009036 -0.150995 1.474421 3 6 0 1.213535 0.006271 2.053703 4 8 0 1.419518 0.446745 3.167745 5 1 0 -0.433699 0.626378 -0.442305 6 1 0 0.829360 -0.618519 -0.380358 7 1 0 -0.871520 -1.076697 -0.201950 8 1 0 2.034233 -0.316669 1.388121 9 6 0 -1.200911 0.268994 2.193584 10 1 0 -1.537784 1.257384 1.861333 11 1 0 -2.006587 -0.449063 2.024099 12 1 0 -0.968184 0.317079 3.254346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450633 0.000000 3 C 2.443152 1.361976 0.000000 4 O 3.573674 2.294647 1.215540 0.000000 5 H 1.096067 2.111513 3.054172 4.061914 0.000000 6 H 1.090415 2.088466 2.542165 3.751281 1.774521 7 H 1.092832 2.100244 3.257030 4.350239 1.774802 8 H 2.550675 2.051790 1.104914 2.031683 3.214107 9 C 2.476266 1.454012 2.432722 2.801291 2.768438 10 H 2.787150 2.114309 3.028538 3.333089 2.631334 11 H 2.736418 2.093132 3.252289 3.721370 3.116680 12 H 3.382974 2.075377 2.509590 2.392788 3.747875 6 7 8 9 10 6 H 0.000000 7 H 1.770523 0.000000 8 H 2.161099 3.398436 0.000000 9 C 3.396300 2.767303 3.384955 0.000000 10 H 3.761325 3.185746 3.932032 1.095805 0.000000 11 H 3.721924 2.576352 4.092703 1.092449 1.777141 12 H 4.161440 3.727994 3.591509 1.087055 1.774571 11 12 11 H 0.000000 12 H 1.782909 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8823399 4.2232630 2.9877839 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.7562401196 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.72D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.011125 0.011986 0.004804 Rot= 0.999987 -0.002548 0.000990 0.004264 Ang= -0.58 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594211610 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216192 -0.002841936 0.000043701 2 7 -0.000527458 0.002982269 0.000030304 3 6 0.000745840 0.003227673 -0.001307621 4 8 -0.000318440 -0.003251524 0.001088795 5 1 -0.000037489 -0.000044836 -0.000001276 6 1 -0.000046556 0.000023280 0.000032834 7 1 -0.000016168 -0.000046659 -0.000064815 8 1 -0.000055469 0.000031013 -0.000038477 9 6 -0.000049886 -0.000224235 0.000157240 10 1 0.000014209 0.000006482 -0.000007257 11 1 0.000094655 0.000031786 -0.000036949 12 1 -0.000019430 0.000106687 0.000103520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251524 RMS 0.001079771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003728097 RMS 0.000740768 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-04 DEPred=-3.46D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D+00 5.9395D-01 Trust test= 1.02D+00 RLast= 1.98D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00311 0.00981 0.04893 0.06432 Eigenvalues --- 0.06938 0.07299 0.07454 0.12547 0.13544 Eigenvalues --- 0.14678 0.15021 0.16106 0.17528 0.17930 Eigenvalues --- 0.19540 0.20670 0.25449 0.31961 0.32404 Eigenvalues --- 0.33703 0.34076 0.34468 0.34570 0.35583 Eigenvalues --- 0.36259 0.37435 0.41090 0.865471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.36362890D-06 EMin= 1.67581337D-03 Quartic linear search produced a step of 0.05740. Iteration 1 RMS(Cart)= 0.00838700 RMS(Int)= 0.00004643 Iteration 2 RMS(Cart)= 0.00004563 RMS(Int)= 0.00002135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002135 Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74130 0.00030 -0.00019 0.00037 0.00019 2.74148 R2 2.07127 -0.00003 -0.00001 -0.00015 -0.00017 2.07110 R3 2.06059 -0.00006 -0.00001 -0.00016 -0.00017 2.06042 R4 2.06515 0.00006 0.00003 0.00031 0.00034 2.06549 R5 2.57376 0.00022 -0.00025 0.00060 0.00035 2.57412 R6 2.74769 0.00005 -0.00014 0.00008 -0.00006 2.74763 R7 2.29704 -0.00023 0.00005 -0.00032 -0.00027 2.29676 R8 2.08798 -0.00003 0.00000 -0.00008 -0.00007 2.08791 R9 2.07077 0.00000 -0.00003 -0.00004 -0.00007 2.07070 R10 2.06443 -0.00008 0.00006 -0.00009 -0.00004 2.06439 R11 2.05424 0.00010 -0.00001 0.00020 0.00020 2.05444 A1 1.94176 0.00002 0.00002 -0.00069 -0.00067 1.94109 A2 1.91527 -0.00003 -0.00001 -0.00022 -0.00023 1.91504 A3 1.92928 0.00007 0.00004 0.00112 0.00116 1.93043 A4 1.89372 0.00001 -0.00002 0.00001 -0.00001 1.89371 A5 1.89110 -0.00005 -0.00006 -0.00025 -0.00031 1.89079 A6 1.89158 -0.00003 0.00002 0.00004 0.00006 1.89163 A7 2.10435 0.00002 0.00083 0.00125 0.00203 2.10637 A8 2.04157 0.00060 -0.00055 0.00138 0.00077 2.04234 A9 2.08529 -0.00033 0.00089 -0.00026 0.00058 2.08586 A10 2.19416 -0.00008 0.00009 0.00002 0.00005 2.19420 A11 1.95712 -0.00002 0.00006 -0.00067 -0.00067 1.95646 A12 2.13191 0.00010 0.00002 0.00065 0.00061 2.13251 A13 1.94182 -0.00004 -0.00014 -0.00068 -0.00083 1.94099 A14 1.91553 -0.00009 0.00025 -0.00017 0.00008 1.91560 A15 1.89645 0.00013 -0.00018 0.00064 0.00046 1.89691 A16 1.89558 0.00003 -0.00006 -0.00021 -0.00027 1.89530 A17 1.89841 -0.00006 0.00021 -0.00029 -0.00009 1.89832 A18 1.91596 0.00003 -0.00006 0.00073 0.00067 1.91663 D1 -1.76160 -0.00044 -0.00356 -0.01234 -0.01590 -1.77750 D2 1.03750 0.00040 0.00000 -0.00486 -0.00486 1.03264 D3 0.33431 -0.00044 -0.00357 -0.01292 -0.01649 0.31782 D4 3.13341 0.00040 -0.00001 -0.00544 -0.00545 3.12796 D5 2.41966 -0.00045 -0.00353 -0.01231 -0.01584 2.40383 D6 -1.06442 0.00040 0.00003 -0.00483 -0.00480 -1.06923 D7 2.82744 0.00373 0.00000 0.00000 -0.00000 2.82744 D8 -0.31330 0.00056 0.00464 -0.00046 0.00420 -0.30910 D9 0.03682 0.00268 -0.00332 -0.00799 -0.01135 0.02546 D10 -3.10392 -0.00049 0.00132 -0.00846 -0.00715 -3.11108 D11 -1.08082 -0.00042 0.00073 0.01000 0.01073 -1.07009 D12 1.01761 -0.00047 0.00072 0.00918 0.00991 1.02751 D13 3.11281 -0.00041 0.00068 0.01036 0.01105 3.12386 D14 1.72218 0.00048 0.00424 0.01770 0.02193 1.74410 D15 -2.46258 0.00043 0.00423 0.01688 0.02110 -2.44148 D16 -0.36738 0.00050 0.00419 0.01806 0.02225 -0.34513 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.025575 0.001800 NO RMS Displacement 0.008387 0.001200 NO Predicted change in Energy=-4.100859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129565 -0.308110 0.036477 2 7 0 -0.008863 -0.147053 1.473179 3 6 0 1.213478 0.000768 2.055863 4 8 0 1.419973 0.440967 3.169761 5 1 0 -0.440751 0.627148 -0.442716 6 1 0 0.831382 -0.608330 -0.382164 7 1 0 -0.866153 -1.079122 -0.203632 8 1 0 2.033120 -0.326147 1.390987 9 6 0 -1.200867 0.270554 2.193453 10 1 0 -1.545874 1.253287 1.852989 11 1 0 -2.002084 -0.454577 2.033324 12 1 0 -0.964482 0.330613 3.252902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450731 0.000000 3 C 2.444809 1.362164 0.000000 4 O 3.574864 2.294718 1.215394 0.000000 5 H 1.095979 2.111058 3.061327 4.067794 0.000000 6 H 1.090327 2.088321 2.541845 3.750151 1.774372 7 H 1.093011 2.101284 3.255203 4.349347 1.774678 8 H 2.551907 2.051469 1.104874 2.031859 3.223550 9 C 2.476910 1.453983 2.433265 2.801968 2.766644 10 H 2.782734 2.113673 3.037102 3.345146 2.623663 11 H 2.741382 2.093147 3.247720 3.715368 3.120682 12 H 3.383850 2.075762 2.507033 2.388456 3.744305 6 7 8 9 10 6 H 0.000000 7 H 1.770633 0.000000 8 H 2.160525 3.393459 0.000000 9 C 3.396510 2.771223 3.385067 0.000000 10 H 3.756711 3.183056 3.939195 1.095769 0.000000 11 H 3.726493 2.585414 4.088027 1.092430 1.776921 12 H 4.161784 3.734253 3.589385 1.087160 1.774570 11 12 11 H 0.000000 12 H 1.783399 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8824957 4.2205927 2.9861346 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.7364946676 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.72D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.001624 0.003857 0.000210 Rot= 0.999999 -0.000665 0.000241 0.000820 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594216014 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206614 -0.002913592 0.000254299 2 7 -0.000461841 0.002751553 0.000303921 3 6 0.000529816 0.003665332 -0.001970012 4 8 -0.000272960 -0.003454649 0.001373434 5 1 0.000005448 -0.000013489 0.000020195 6 1 0.000002362 -0.000006027 0.000007666 7 1 -0.000003772 -0.000010587 -0.000009580 8 1 0.000012303 -0.000009371 0.000009938 9 6 -0.000019173 -0.000033242 -0.000018601 10 1 -0.000001670 0.000010662 0.000007419 11 1 -0.000002927 0.000008627 0.000009844 12 1 0.000005799 0.000004784 0.000011476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003665332 RMS 0.001154321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003979835 RMS 0.000784650 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 28 out of 61 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 DE= -4.40D-06 DEPred=-4.10D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 5.0454D+00 1.5918D-01 Trust test= 1.07D+00 RLast= 5.31D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00162 0.00307 0.00951 0.04939 0.06430 Eigenvalues --- 0.06942 0.07303 0.07459 0.12538 0.13541 Eigenvalues --- 0.14718 0.15054 0.16092 0.17563 0.17955 Eigenvalues --- 0.19553 0.20745 0.25436 0.31973 0.32358 Eigenvalues --- 0.33692 0.34063 0.34469 0.34571 0.35592 Eigenvalues --- 0.36212 0.37430 0.41013 0.864301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.69895663D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98184 0.01816 Iteration 1 RMS(Cart)= 0.00032277 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74148 0.00004 -0.00000 0.00015 0.00015 2.74163 R2 2.07110 -0.00002 0.00000 -0.00007 -0.00006 2.07104 R3 2.06042 0.00000 0.00000 -0.00001 -0.00000 2.06041 R4 2.06549 0.00001 -0.00001 0.00003 0.00002 2.06551 R5 2.57412 0.00001 -0.00001 0.00004 0.00003 2.57415 R6 2.74763 0.00002 0.00000 0.00001 0.00001 2.74764 R7 2.29676 -0.00004 0.00000 -0.00004 -0.00004 2.29673 R8 2.08791 0.00001 0.00000 0.00001 0.00001 2.08792 R9 2.07070 0.00001 0.00000 0.00002 0.00003 2.07073 R10 2.06439 -0.00000 0.00000 -0.00002 -0.00002 2.06437 R11 2.05444 0.00001 -0.00000 0.00005 0.00005 2.05448 A1 1.94109 -0.00002 0.00001 -0.00012 -0.00011 1.94098 A2 1.91504 -0.00001 0.00000 -0.00012 -0.00012 1.91492 A3 1.93043 0.00002 -0.00002 0.00010 0.00008 1.93052 A4 1.89371 0.00001 0.00000 0.00007 0.00007 1.89378 A5 1.89079 0.00000 0.00001 0.00006 0.00007 1.89086 A6 1.89163 -0.00000 -0.00000 0.00001 0.00001 1.89165 A7 2.10637 -0.00017 -0.00004 -0.00006 -0.00009 2.10628 A8 2.04234 0.00058 -0.00001 0.00018 0.00016 2.04251 A9 2.08586 -0.00014 -0.00001 0.00001 -0.00000 2.08586 A10 2.19420 -0.00002 -0.00000 -0.00011 -0.00011 2.19409 A11 1.95646 0.00003 0.00001 0.00012 0.00013 1.95659 A12 2.13251 0.00001 -0.00001 -0.00000 -0.00001 2.13250 A13 1.94099 0.00001 0.00002 0.00008 0.00009 1.94108 A14 1.91560 0.00002 -0.00000 0.00011 0.00011 1.91572 A15 1.89691 -0.00001 -0.00001 -0.00008 -0.00009 1.89682 A16 1.89530 -0.00001 0.00000 0.00002 0.00003 1.89533 A17 1.89832 -0.00001 0.00000 -0.00012 -0.00012 1.89820 A18 1.91663 -0.00000 -0.00001 -0.00001 -0.00002 1.91661 D1 -1.77750 -0.00042 0.00029 -0.00024 0.00005 -1.77744 D2 1.03264 0.00043 0.00009 0.00018 0.00027 1.03291 D3 0.31782 -0.00043 0.00030 -0.00031 -0.00001 0.31781 D4 3.12796 0.00043 0.00010 0.00011 0.00021 3.12816 D5 2.40383 -0.00043 0.00029 -0.00031 -0.00002 2.40381 D6 -1.06923 0.00043 0.00009 0.00011 0.00020 -1.06903 D7 2.82744 0.00398 0.00000 0.00000 -0.00000 2.82743 D8 -0.30910 0.00049 -0.00008 -0.00011 -0.00019 -0.30930 D9 0.02546 0.00297 0.00021 -0.00046 -0.00025 0.02521 D10 -3.11108 -0.00052 0.00013 -0.00057 -0.00044 -3.11152 D11 -1.07009 -0.00043 -0.00019 -0.00058 -0.00078 -1.07087 D12 1.02751 -0.00041 -0.00018 -0.00044 -0.00061 1.02690 D13 3.12386 -0.00041 -0.00020 -0.00043 -0.00063 3.12323 D14 1.74410 0.00041 -0.00040 -0.00018 -0.00058 1.74352 D15 -2.44148 0.00042 -0.00038 -0.00003 -0.00042 -2.44189 D16 -0.34513 0.00042 -0.00040 -0.00003 -0.00043 -0.34556 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001194 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-2.234116D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4507 -DE/DX = 0.0 ! ! R2 R(1,5) 1.096 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,7) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3622 -DE/DX = 0.0 ! ! R6 R(2,9) 1.454 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2154 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0958 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0924 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.2161 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7238 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.6057 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.5018 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.3344 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.3826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6862 -DE/DX = -0.0002 ! ! A8 A(1,2,9) 117.0177 -DE/DX = 0.0006 ! ! A9 A(3,2,9) 119.5112 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 125.7187 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.0967 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.184 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.2103 -DE/DX = 0.0 ! ! A14 A(2,9,11) 109.7561 -DE/DX = 0.0 ! ! A15 A(2,9,12) 108.6849 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.5928 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.7659 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8151 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -101.843 -DE/DX = -0.0004 ! ! D2 D(5,1,2,9) 59.1657 -DE/DX = 0.0004 ! ! D3 D(6,1,2,3) 18.2099 -DE/DX = -0.0004 ! ! D4 D(6,1,2,9) 179.2187 -DE/DX = 0.0004 ! ! D5 D(7,1,2,3) 137.7291 -DE/DX = -0.0004 ! ! D6 D(7,1,2,9) -61.2622 -DE/DX = 0.0004 ! ! D7 D(1,2,3,4) 162.0001 -DE/DX = 0.004 ! ! D8 D(1,2,3,8) -17.7104 -DE/DX = 0.0005 ! ! D9 D(9,2,3,4) 1.459 -DE/DX = 0.003 ! ! D10 D(9,2,3,8) -178.2515 -DE/DX = -0.0005 ! ! D11 D(1,2,9,10) -61.3118 -DE/DX = -0.0004 ! ! D12 D(1,2,9,11) 58.8722 -DE/DX = -0.0004 ! ! D13 D(1,2,9,12) 178.9839 -DE/DX = -0.0004 ! ! D14 D(3,2,9,10) 99.9297 -DE/DX = 0.0004 ! ! D15 D(3,2,9,11) -139.8862 -DE/DX = 0.0004 ! ! D16 D(3,2,9,12) -19.7745 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01322276 RMS(Int)= 0.01022430 Iteration 2 RMS(Cart)= 0.00029100 RMS(Int)= 0.01022022 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.01022022 Iteration 1 RMS(Cart)= 0.00566435 RMS(Int)= 0.00438835 Iteration 2 RMS(Cart)= 0.00243191 RMS(Int)= 0.00489719 Iteration 3 RMS(Cart)= 0.00104538 RMS(Int)= 0.00537694 Iteration 4 RMS(Cart)= 0.00044962 RMS(Int)= 0.00561847 Iteration 5 RMS(Cart)= 0.00019343 RMS(Int)= 0.00572789 Iteration 6 RMS(Cart)= 0.00008322 RMS(Int)= 0.00577593 Iteration 7 RMS(Cart)= 0.00003581 RMS(Int)= 0.00579676 Iteration 8 RMS(Cart)= 0.00001541 RMS(Int)= 0.00580576 Iteration 9 RMS(Cart)= 0.00000663 RMS(Int)= 0.00580964 Iteration 10 RMS(Cart)= 0.00000285 RMS(Int)= 0.00581130 Iteration 11 RMS(Cart)= 0.00000123 RMS(Int)= 0.00581202 Iteration 12 RMS(Cart)= 0.00000053 RMS(Int)= 0.00581233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126910 -0.311204 0.031800 2 7 0 -0.011532 -0.127647 1.466331 3 6 0 1.211323 0.023252 2.047183 4 8 0 1.412912 0.384026 3.190368 5 1 0 -0.442429 0.614766 -0.462312 6 1 0 0.837202 -0.611672 -0.379319 7 1 0 -0.857924 -1.090392 -0.198838 8 1 0 2.029778 -0.306881 1.382425 9 6 0 -1.201281 0.279070 2.196525 10 1 0 -1.558881 1.258050 1.858188 11 1 0 -1.996759 -0.454019 2.044255 12 1 0 -0.956185 0.342652 3.253815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450822 0.000000 3 C 2.442232 1.362180 0.000000 4 O 3.582032 2.294156 1.215593 0.000000 5 H 1.095956 2.111045 3.063062 4.103365 0.000000 6 H 1.090327 2.088314 2.535943 3.750403 1.774400 7 H 1.093028 2.101440 3.250631 4.337894 1.774717 8 H 2.544702 2.050880 1.104880 2.031387 3.219362 9 C 2.487716 1.453996 2.430721 2.798704 2.785312 10 H 2.801569 2.113764 3.038828 3.371970 2.654242 11 H 2.750765 2.093237 3.243391 3.693474 3.137056 12 H 3.390664 2.075728 2.501213 2.370308 3.761328 6 7 8 9 10 6 H 0.000000 7 H 1.770649 0.000000 8 H 2.149157 3.384243 0.000000 9 C 3.403499 2.780483 3.383170 0.000000 10 H 3.774058 3.199669 3.943835 1.095789 0.000000 11 H 3.732278 2.594877 4.083217 1.092424 1.776947 12 H 4.162527 3.739530 3.583290 1.087187 1.774534 11 12 11 H 0.000000 12 H 1.783399 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8746290 4.2226041 2.9784353 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6987734777 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.74D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.006165 0.023598 0.000685 Rot= 0.999984 -0.004299 0.001500 0.003297 Ang= -0.64 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594451834 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001062302 -0.001002127 0.000366426 2 7 0.001647261 0.005061965 -0.000151928 3 6 -0.000274631 -0.007764838 0.002719326 4 8 0.000245804 0.001546448 -0.000602453 5 1 -0.000161259 -0.000176039 -0.000339977 6 1 -0.000061840 0.000033086 0.000212157 7 1 0.000035231 -0.000030422 0.000171960 8 1 0.000373959 0.002999594 -0.001091898 9 6 -0.000822801 -0.000369498 -0.001128253 10 1 -0.000063554 -0.000090299 -0.000171481 11 1 -0.000085229 0.000042409 0.000113656 12 1 0.000229361 -0.000250278 -0.000097535 ------------------------------------------------------------------- Cartesian Forces: Max 0.007764838 RMS 0.001780009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003265960 RMS 0.000880320 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00162 0.00307 0.00945 0.04951 0.06430 Eigenvalues --- 0.06943 0.07301 0.07458 0.12540 0.13535 Eigenvalues --- 0.14718 0.15077 0.16085 0.17560 0.17957 Eigenvalues --- 0.19489 0.20751 0.25463 0.31969 0.32362 Eigenvalues --- 0.33691 0.34063 0.34469 0.34571 0.35592 Eigenvalues --- 0.36210 0.37432 0.41003 0.864311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.70848428D-04 EMin= 1.61848234D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02259101 RMS(Int)= 0.00056488 Iteration 2 RMS(Cart)= 0.00060626 RMS(Int)= 0.00033438 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00033438 Iteration 1 RMS(Cart)= 0.00003750 RMS(Int)= 0.00002955 Iteration 2 RMS(Cart)= 0.00001617 RMS(Int)= 0.00003297 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00003622 Iteration 4 RMS(Cart)= 0.00000300 RMS(Int)= 0.00003785 Iteration 5 RMS(Cart)= 0.00000129 RMS(Int)= 0.00003860 Iteration 6 RMS(Cart)= 0.00000056 RMS(Int)= 0.00003892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74166 -0.00016 0.00000 -0.00191 -0.00191 2.73975 R2 2.07106 0.00005 0.00000 -0.00067 -0.00067 2.07038 R3 2.06042 -0.00014 0.00000 -0.00021 -0.00021 2.06021 R4 2.06552 -0.00004 0.00000 0.00080 0.00080 2.06632 R5 2.57415 0.00039 0.00000 -0.00343 -0.00343 2.57072 R6 2.74765 -0.00022 0.00000 -0.00213 -0.00213 2.74552 R7 2.29714 -0.00007 0.00000 0.00042 0.00042 2.29756 R8 2.08792 0.00004 0.00000 0.00014 0.00014 2.08806 R9 2.07074 -0.00001 0.00000 -0.00042 -0.00042 2.07032 R10 2.06438 0.00002 0.00000 0.00076 0.00076 2.06514 R11 2.05449 -0.00006 0.00000 0.00036 0.00036 2.05485 A1 1.94098 0.00069 0.00000 -0.00026 -0.00026 1.94072 A2 1.91492 -0.00030 0.00000 -0.00087 -0.00087 1.91405 A3 1.93052 -0.00035 0.00000 0.00108 0.00108 1.93161 A4 1.89379 -0.00004 0.00000 0.00022 0.00022 1.89401 A5 1.89086 -0.00014 0.00000 -0.00059 -0.00059 1.89027 A6 1.89164 0.00014 0.00000 0.00043 0.00043 1.89206 A7 2.10254 0.00098 0.00000 0.01276 0.01209 2.11463 A8 2.05655 -0.00205 0.00000 -0.00696 -0.00778 2.04877 A9 2.08224 0.00125 0.00000 0.01299 0.01232 2.09456 A10 2.19292 0.00031 0.00000 0.00255 0.00154 2.19447 A11 1.95556 0.00024 0.00000 0.00226 0.00125 1.95682 A12 2.13135 -0.00018 0.00000 0.00155 0.00055 2.13189 A13 1.94108 -0.00002 0.00000 -0.00234 -0.00234 1.93874 A14 1.91572 0.00025 0.00000 0.00439 0.00439 1.92011 A15 1.89682 -0.00046 0.00000 -0.00293 -0.00293 1.89389 A16 1.89532 -0.00008 0.00000 -0.00094 -0.00094 1.89438 A17 1.89821 0.00031 0.00000 0.00305 0.00304 1.90125 A18 1.91661 0.00001 0.00000 -0.00123 -0.00122 1.91538 D1 -1.78864 -0.00055 0.00000 -0.06881 -0.06870 -1.85734 D2 1.04412 0.00032 0.00000 0.00077 0.00066 1.04478 D3 0.30662 -0.00036 0.00000 -0.06927 -0.06915 0.23747 D4 3.13938 0.00052 0.00000 0.00032 0.00021 3.13959 D5 2.39261 -0.00060 0.00000 -0.06861 -0.06850 2.32411 D6 -1.05782 0.00028 0.00000 0.00097 0.00086 -1.05696 D7 2.93215 -0.00140 0.00000 0.00000 0.00000 2.93216 D8 -0.29625 0.00327 0.00000 0.08230 0.08257 -0.21368 D9 0.10389 -0.00171 0.00000 -0.06711 -0.06765 0.03624 D10 -3.12451 0.00295 0.00000 0.01518 0.01492 -3.10959 D11 -1.08191 -0.00038 0.00000 0.00958 0.00969 -1.07222 D12 1.01586 -0.00034 0.00000 0.00978 0.00990 1.02576 D13 3.11219 -0.00046 0.00000 0.00912 0.00923 3.12142 D14 1.75454 0.00044 0.00000 0.07834 0.07823 1.83278 D15 -2.43087 0.00049 0.00000 0.07855 0.07844 -2.35243 D16 -0.33454 0.00037 0.00000 0.07789 0.07777 -0.25677 Item Value Threshold Converged? Maximum Force 0.003440 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.058899 0.001800 NO RMS Displacement 0.022573 0.001200 NO Predicted change in Energy=-3.494666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128627 -0.303339 0.033399 2 7 0 -0.005698 -0.105993 1.464447 3 6 0 1.213793 -0.007916 2.059273 4 8 0 1.419925 0.358031 3.200238 5 1 0 -0.463188 0.612900 -0.465515 6 1 0 0.837666 -0.590598 -0.381722 7 1 0 -0.848440 -1.096536 -0.186468 8 1 0 2.032795 -0.308488 1.381180 9 6 0 -1.201797 0.285671 2.190238 10 1 0 -1.581073 1.249705 1.833798 11 1 0 -1.983487 -0.466220 2.056478 12 1 0 -0.952554 0.372783 3.245076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449813 0.000000 3 C 2.448169 1.360366 0.000000 4 O 3.586683 2.293619 1.215816 0.000000 5 H 1.095600 2.109706 3.093902 4.129021 0.000000 6 H 1.090214 2.086731 2.537606 3.750914 1.774162 7 H 1.093450 2.101645 3.237476 4.327935 1.774390 8 H 2.547212 2.050218 1.104952 2.031952 3.238699 9 C 2.480037 1.452868 2.436887 2.810474 2.775904 10 H 2.786213 2.110958 3.073065 3.415879 2.634772 11 H 2.749524 2.095689 3.229962 3.683856 3.136280 12 H 3.383913 2.072776 2.498824 2.372949 3.750415 6 7 8 9 10 6 H 0.000000 7 H 1.771172 0.000000 8 H 2.148428 3.373434 0.000000 9 C 3.397386 2.772019 3.386766 0.000000 10 H 3.761056 3.181678 3.961423 1.095564 0.000000 11 H 3.730843 2.591609 4.075713 1.092827 1.776491 12 H 4.157722 3.734332 3.584766 1.087379 1.776438 11 12 11 H 0.000000 12 H 1.783119 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9050989 4.2059511 2.9714551 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6694860858 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.66D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.010084 0.012764 0.003353 Rot= 0.999988 -0.002488 0.001031 0.004166 Ang= -0.57 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594808729 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143238 -0.001844698 0.000320239 2 7 -0.000365016 0.002009966 -0.000425320 3 6 0.000546456 0.001746219 -0.000594261 4 8 -0.000219518 -0.001960294 0.000597104 5 1 -0.000044856 0.000009781 -0.000054422 6 1 -0.000015138 0.000020404 -0.000071251 7 1 0.000032824 -0.000003431 0.000005815 8 1 -0.000067326 0.000090372 -0.000036154 9 6 0.000000936 0.000028024 0.000313334 10 1 0.000056518 -0.000075250 -0.000040541 11 1 0.000021725 -0.000041934 0.000001325 12 1 -0.000089842 0.000020842 -0.000015866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009966 RMS 0.000666145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002252460 RMS 0.000451327 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.57D-04 DEPred=-3.49D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 5.0454D+00 6.3529D-01 Trust test= 1.02D+00 RLast= 2.12D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00306 0.00927 0.04905 0.06429 Eigenvalues --- 0.06944 0.07298 0.07452 0.12536 0.13522 Eigenvalues --- 0.14722 0.15142 0.16077 0.17531 0.17948 Eigenvalues --- 0.19305 0.20902 0.25602 0.31966 0.32376 Eigenvalues --- 0.33693 0.34063 0.34468 0.34572 0.35593 Eigenvalues --- 0.36211 0.37458 0.40941 0.864331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.59287759D-06 EMin= 1.63007790D-03 Quartic linear search produced a step of 0.07299. Iteration 1 RMS(Cart)= 0.00899777 RMS(Int)= 0.00005482 Iteration 2 RMS(Cart)= 0.00005100 RMS(Int)= 0.00002859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002859 Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73975 0.00004 -0.00014 -0.00035 -0.00049 2.73926 R2 2.07038 0.00005 -0.00005 0.00009 0.00004 2.07042 R3 2.06021 0.00001 -0.00002 0.00002 0.00000 2.06021 R4 2.06632 -0.00002 0.00006 0.00016 0.00022 2.06654 R5 2.57072 0.00021 -0.00025 0.00067 0.00042 2.57114 R6 2.74552 0.00012 -0.00016 0.00026 0.00010 2.74563 R7 2.29756 -0.00007 0.00003 -0.00016 -0.00013 2.29743 R8 2.08806 -0.00005 0.00001 -0.00016 -0.00015 2.08790 R9 2.07032 -0.00007 -0.00003 -0.00026 -0.00029 2.07002 R10 2.06514 0.00001 0.00006 0.00020 0.00025 2.06540 R11 2.05485 -0.00003 0.00003 -0.00022 -0.00020 2.05465 A1 1.94072 0.00005 -0.00002 -0.00048 -0.00050 1.94022 A2 1.91405 0.00010 -0.00006 0.00059 0.00053 1.91458 A3 1.93161 -0.00003 0.00008 0.00082 0.00089 1.93250 A4 1.89401 -0.00005 0.00002 -0.00040 -0.00038 1.89363 A5 1.89027 -0.00002 -0.00004 -0.00039 -0.00043 1.88984 A6 1.89206 -0.00004 0.00003 -0.00017 -0.00014 1.89193 A7 2.11463 -0.00008 0.00088 0.00008 0.00089 2.11552 A8 2.04877 0.00038 -0.00057 0.00152 0.00087 2.04964 A9 2.09456 -0.00017 0.00090 -0.00014 0.00069 2.09525 A10 2.19447 -0.00004 0.00011 0.00017 0.00021 2.19467 A11 1.95682 -0.00004 0.00009 -0.00067 -0.00066 1.95616 A12 2.13189 0.00007 0.00004 0.00050 0.00046 2.13235 A13 1.93874 -0.00011 -0.00017 -0.00103 -0.00120 1.93753 A14 1.92011 -0.00006 0.00032 -0.00013 0.00019 1.92030 A15 1.89389 0.00016 -0.00021 0.00078 0.00057 1.89445 A16 1.89438 0.00005 -0.00007 -0.00015 -0.00022 1.89417 A17 1.90125 -0.00000 0.00022 0.00038 0.00060 1.90185 A18 1.91538 -0.00003 -0.00009 0.00016 0.00007 1.91546 D1 -1.85734 -0.00033 -0.00501 -0.01294 -0.01795 -1.87528 D2 1.04478 0.00024 0.00005 -0.00615 -0.00611 1.03867 D3 0.23747 -0.00031 -0.00505 -0.01336 -0.01840 0.21907 D4 3.13959 0.00027 0.00002 -0.00657 -0.00656 3.13303 D5 2.32411 -0.00031 -0.00500 -0.01268 -0.01767 2.30644 D6 -1.05696 0.00027 0.00006 -0.00589 -0.00583 -1.06279 D7 2.93216 0.00225 0.00000 0.00000 0.00000 2.93216 D8 -0.21368 0.00042 0.00603 -0.00053 0.00551 -0.20817 D9 0.03624 0.00159 -0.00494 -0.00719 -0.01217 0.02407 D10 -3.10959 -0.00024 0.00109 -0.00772 -0.00665 -3.11625 D11 -1.07222 -0.00024 0.00071 0.01114 0.01186 -1.06036 D12 1.02576 -0.00029 0.00072 0.01021 0.01094 1.03669 D13 3.12142 -0.00027 0.00067 0.01080 0.01149 3.13291 D14 1.83278 0.00034 0.00571 0.01788 0.02358 1.85635 D15 -2.35243 0.00028 0.00573 0.01694 0.02266 -2.32977 D16 -0.25677 0.00030 0.00568 0.01754 0.02321 -0.23356 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.027227 0.001800 NO RMS Displacement 0.008998 0.001200 NO Predicted change in Energy=-4.532185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128173 -0.300287 0.032744 2 7 0 -0.005609 -0.101887 1.463413 3 6 0 1.213497 -0.014285 2.061163 4 8 0 1.420511 0.351462 3.201961 5 1 0 -0.470727 0.613416 -0.465440 6 1 0 0.839941 -0.579200 -0.383828 7 1 0 -0.841771 -1.099158 -0.187426 8 1 0 2.031249 -0.318374 1.383260 9 6 0 -1.201902 0.287608 2.190160 10 1 0 -1.589286 1.244849 1.824722 11 1 0 -1.978625 -0.471334 2.066585 12 1 0 -0.949791 0.387191 3.243104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449552 0.000000 3 C 2.448747 1.360588 0.000000 4 O 3.587079 2.293881 1.215749 0.000000 5 H 1.095620 2.109139 3.100700 4.134638 0.000000 6 H 1.090215 2.086883 2.537057 3.749810 1.773935 7 H 1.093568 2.102138 3.233764 4.325524 1.774225 8 H 2.547023 2.049898 1.104871 2.032081 3.247431 9 C 2.480516 1.452923 2.437608 2.811560 2.773622 10 H 2.780914 2.110042 3.081707 3.428383 2.625781 11 H 2.754985 2.095972 3.224681 3.676982 3.140317 12 H 3.384389 2.073155 2.497595 2.370928 3.746194 6 7 8 9 10 6 H 0.000000 7 H 1.771181 0.000000 8 H 2.147055 3.366143 0.000000 9 C 3.397925 2.775919 3.386970 0.000000 10 H 3.755795 3.178346 3.968228 1.095410 0.000000 11 H 3.736372 2.601378 4.070555 1.092960 1.776336 12 H 4.158327 3.740245 3.583774 1.087275 1.776609 11 12 11 H 0.000000 12 H 1.783188 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9026303 4.2046047 2.9702716 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6551861712 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.65D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.001632 0.003986 0.000265 Rot= 0.999999 -0.000712 0.000238 0.000938 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594813489 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004358 -0.001932411 0.000231434 2 7 -0.000127392 0.001794423 -0.000011070 3 6 0.000356822 0.002404576 -0.001045909 4 8 -0.000239694 -0.002268828 0.000766720 5 1 0.000010258 0.000000562 0.000009858 6 1 0.000002932 0.000004827 -0.000008559 7 1 0.000002205 0.000001512 -0.000003759 8 1 0.000002923 -0.000001095 0.000012176 9 6 -0.000006133 0.000047740 -0.000002282 10 1 0.000018829 -0.000019798 0.000000523 11 1 -0.000011222 -0.000011124 0.000030626 12 1 -0.000013888 -0.000020384 0.000020243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404576 RMS 0.000742106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002557505 RMS 0.000505917 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 29 out of 61 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 DE= -4.76D-06 DEPred=-4.53D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 5.0454D+00 1.7279D-01 Trust test= 1.05D+00 RLast= 5.76D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00162 0.00301 0.00901 0.04925 0.06424 Eigenvalues --- 0.06965 0.07305 0.07464 0.12543 0.13524 Eigenvalues --- 0.14785 0.15125 0.16070 0.17616 0.17918 Eigenvalues --- 0.19269 0.20896 0.25509 0.31941 0.32381 Eigenvalues --- 0.33686 0.34053 0.34468 0.34575 0.35589 Eigenvalues --- 0.36193 0.37388 0.40986 0.864291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.40543695D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98802 0.01198 Iteration 1 RMS(Cart)= 0.00039698 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73926 0.00004 0.00001 0.00010 0.00010 2.73936 R2 2.07042 -0.00001 -0.00000 -0.00003 -0.00003 2.07039 R3 2.06021 0.00000 -0.00000 0.00001 0.00001 2.06022 R4 2.06654 -0.00000 -0.00000 -0.00001 -0.00002 2.06653 R5 2.57114 -0.00000 -0.00001 -0.00001 -0.00001 2.57113 R6 2.74563 0.00003 -0.00000 0.00009 0.00009 2.74571 R7 2.29743 -0.00000 0.00000 0.00001 0.00001 2.29744 R8 2.08790 -0.00001 0.00000 -0.00003 -0.00003 2.08788 R9 2.07002 -0.00002 0.00000 -0.00009 -0.00009 2.06994 R10 2.06540 0.00001 -0.00000 0.00004 0.00004 2.06543 R11 2.05465 0.00001 0.00000 0.00005 0.00005 2.05470 A1 1.94022 -0.00002 0.00001 -0.00015 -0.00014 1.94007 A2 1.91458 0.00001 -0.00001 -0.00000 -0.00001 1.91457 A3 1.93250 0.00001 -0.00001 0.00011 0.00010 1.93260 A4 1.89363 -0.00000 0.00000 -0.00010 -0.00010 1.89353 A5 1.88984 0.00001 0.00001 0.00009 0.00009 1.88993 A6 1.89193 -0.00000 0.00000 0.00005 0.00005 1.89198 A7 2.11552 -0.00006 -0.00001 0.00011 0.00010 2.11562 A8 2.04964 0.00029 -0.00001 0.00021 0.00020 2.04984 A9 2.09525 -0.00011 -0.00001 -0.00023 -0.00023 2.09501 A10 2.19467 -0.00005 -0.00000 -0.00019 -0.00019 2.19448 A11 1.95616 0.00004 0.00001 0.00016 0.00017 1.95633 A12 2.13235 0.00001 -0.00001 0.00003 0.00002 2.13237 A13 1.93753 -0.00002 0.00001 -0.00005 -0.00003 1.93750 A14 1.92030 0.00002 -0.00000 0.00010 0.00010 1.92040 A15 1.89445 0.00001 -0.00001 0.00003 0.00003 1.89448 A16 1.89417 0.00001 0.00000 0.00013 0.00013 1.89430 A17 1.90185 0.00001 -0.00001 0.00009 0.00009 1.90194 A18 1.91546 -0.00003 -0.00000 -0.00032 -0.00032 1.91513 D1 -1.87528 -0.00027 0.00022 -0.00039 -0.00018 -1.87546 D2 1.03867 0.00028 0.00007 0.00004 0.00011 1.03878 D3 0.21907 -0.00029 0.00022 -0.00061 -0.00039 0.21868 D4 3.13303 0.00027 0.00008 -0.00018 -0.00011 3.13292 D5 2.30644 -0.00028 0.00021 -0.00048 -0.00027 2.30617 D6 -1.06279 0.00028 0.00007 -0.00005 0.00002 -1.06277 D7 2.93216 0.00256 -0.00000 0.00000 -0.00000 2.93215 D8 -0.20817 0.00031 -0.00007 0.00008 0.00002 -0.20815 D9 0.02407 0.00193 0.00015 -0.00050 -0.00035 0.02372 D10 -3.11625 -0.00032 0.00008 -0.00041 -0.00033 -3.11658 D11 -1.06036 -0.00028 -0.00014 -0.00070 -0.00085 -1.06121 D12 1.03669 -0.00027 -0.00013 -0.00050 -0.00063 1.03606 D13 3.13291 -0.00029 -0.00014 -0.00081 -0.00095 3.13196 D14 1.85635 0.00028 -0.00028 -0.00024 -0.00052 1.85584 D15 -2.32977 0.00029 -0.00027 -0.00003 -0.00030 -2.33008 D16 -0.23356 0.00027 -0.00028 -0.00034 -0.00062 -0.23418 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-3.834658D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4496 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3606 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4529 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2157 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0954 -DE/DX = 0.0 ! ! R10 R(9,11) 1.093 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.1662 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6976 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.7241 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.4969 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.2796 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.3993 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2104 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 117.4358 -DE/DX = 0.0003 ! ! A9 A(3,2,9) 120.0489 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 125.7456 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.0795 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1748 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.0126 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.0251 -DE/DX = 0.0 ! ! A15 A(2,9,12) 108.5442 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.5279 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.9679 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7476 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -107.4458 -DE/DX = -0.0003 ! ! D2 D(5,1,2,9) 59.5114 -DE/DX = 0.0003 ! ! D3 D(6,1,2,3) 12.552 -DE/DX = -0.0003 ! ! D4 D(6,1,2,9) 179.5092 -DE/DX = 0.0003 ! ! D5 D(7,1,2,3) 132.1492 -DE/DX = -0.0003 ! ! D6 D(7,1,2,9) -60.8936 -DE/DX = 0.0003 ! ! D7 D(1,2,3,4) 168.0001 -DE/DX = 0.0026 ! ! D8 D(1,2,3,8) -11.9271 -DE/DX = 0.0003 ! ! D9 D(9,2,3,4) 1.3793 -DE/DX = 0.0019 ! ! D10 D(9,2,3,8) -178.5479 -DE/DX = -0.0003 ! ! D11 D(1,2,9,10) -60.7543 -DE/DX = -0.0003 ! ! D12 D(1,2,9,11) 59.3982 -DE/DX = -0.0003 ! ! D13 D(1,2,9,12) 179.5024 -DE/DX = -0.0003 ! ! D14 D(3,2,9,10) 106.3613 -DE/DX = 0.0003 ! ! D15 D(3,2,9,11) -133.4862 -DE/DX = 0.0003 ! ! D16 D(3,2,9,12) -13.382 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01298079 RMS(Int)= 0.01026168 Iteration 2 RMS(Cart)= 0.00029164 RMS(Int)= 0.01025763 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.01025763 Iteration 1 RMS(Cart)= 0.00560346 RMS(Int)= 0.00443526 Iteration 2 RMS(Cart)= 0.00242333 RMS(Int)= 0.00495017 Iteration 3 RMS(Cart)= 0.00104891 RMS(Int)= 0.00543949 Iteration 4 RMS(Cart)= 0.00045418 RMS(Int)= 0.00568771 Iteration 5 RMS(Cart)= 0.00019670 RMS(Int)= 0.00580098 Iteration 6 RMS(Cart)= 0.00008519 RMS(Int)= 0.00585104 Iteration 7 RMS(Cart)= 0.00003690 RMS(Int)= 0.00587291 Iteration 8 RMS(Cart)= 0.00001598 RMS(Int)= 0.00588241 Iteration 9 RMS(Cart)= 0.00000692 RMS(Int)= 0.00588654 Iteration 10 RMS(Cart)= 0.00000300 RMS(Int)= 0.00588833 Iteration 11 RMS(Cart)= 0.00000130 RMS(Int)= 0.00588910 Iteration 12 RMS(Cart)= 0.00000056 RMS(Int)= 0.00588944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126331 -0.302905 0.029702 2 7 0 -0.006544 -0.082363 1.457429 3 6 0 1.212918 0.008288 2.053981 4 8 0 1.412687 0.292653 3.219242 5 1 0 -0.474408 0.601044 -0.482245 6 1 0 0.844090 -0.581373 -0.381789 7 1 0 -0.834315 -1.109731 -0.179293 8 1 0 2.029589 -0.298942 1.376215 9 6 0 -1.201810 0.296024 2.191796 10 1 0 -1.601614 1.248483 1.827355 11 1 0 -1.971442 -0.471237 2.075194 12 1 0 -0.943507 0.400058 3.242835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449618 0.000000 3 C 2.447067 1.360581 0.000000 4 O 3.591159 2.293215 1.215978 0.000000 5 H 1.095614 2.109094 3.103365 4.166201 0.000000 6 H 1.090223 2.086938 2.533122 3.748952 1.773876 7 H 1.093567 2.102272 3.229341 4.308797 1.774278 8 H 2.541870 2.049229 1.104857 2.031576 3.245589 9 C 2.487975 1.452974 2.435713 2.809137 2.787947 10 H 2.795499 2.110034 3.083996 3.454991 2.650287 11 H 2.759856 2.096110 3.220333 3.653039 3.151411 12 H 3.389123 2.073235 2.493397 2.358758 3.759877 6 7 8 9 10 6 H 0.000000 7 H 1.771217 0.000000 8 H 2.139100 3.358411 0.000000 9 C 3.402774 2.780874 3.385424 0.000000 10 H 3.769636 3.190071 3.972868 1.095371 0.000000 11 H 3.738464 2.604504 4.065280 1.092986 1.776410 12 H 4.158919 3.741971 3.579409 1.087303 1.776658 11 12 11 H 0.000000 12 H 1.783029 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8941375 4.2069210 2.9658713 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6329172496 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.63D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.006471 0.023560 0.000384 Rot= 0.999984 -0.004342 0.001448 0.003412 Ang= -0.65 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594795634 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761044 -0.000004077 0.000179022 2 7 0.001296593 0.004151173 -0.000442747 3 6 -0.000701253 -0.009324634 0.002823518 4 8 0.000401486 0.002916407 -0.000847228 5 1 -0.000151441 -0.000166742 -0.000329046 6 1 -0.000044737 0.000024590 0.000141560 7 1 0.000053801 -0.000033329 0.000227608 8 1 0.000448163 0.003064041 -0.000909649 9 6 -0.000571416 -0.000288849 -0.000766889 10 1 -0.000050939 -0.000097500 -0.000184240 11 1 -0.000064993 0.000023827 0.000156022 12 1 0.000145782 -0.000264907 -0.000047933 ------------------------------------------------------------------- Cartesian Forces: Max 0.009324634 RMS 0.001946071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003226407 RMS 0.000963869 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00162 0.00301 0.00897 0.04947 0.06424 Eigenvalues --- 0.06966 0.07303 0.07464 0.12543 0.13516 Eigenvalues --- 0.14785 0.15147 0.16057 0.17609 0.17912 Eigenvalues --- 0.19186 0.20925 0.25547 0.31937 0.32386 Eigenvalues --- 0.33685 0.34053 0.34467 0.34576 0.35589 Eigenvalues --- 0.36190 0.37389 0.40975 0.864291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.81007003D-04 EMin= 1.61805822D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02172705 RMS(Int)= 0.00058701 Iteration 2 RMS(Cart)= 0.00061524 RMS(Int)= 0.00036474 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00036474 Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00002133 Iteration 2 RMS(Cart)= 0.00001155 RMS(Int)= 0.00002380 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00002616 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00002736 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00002791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73938 -0.00011 0.00000 -0.00134 -0.00134 2.73804 R2 2.07041 0.00006 0.00000 -0.00073 -0.00073 2.06968 R3 2.06022 -0.00010 0.00000 -0.00008 -0.00008 2.06014 R4 2.06654 -0.00005 0.00000 0.00071 0.00071 2.06725 R5 2.57113 0.00038 0.00000 -0.00278 -0.00278 2.56835 R6 2.74572 -0.00014 0.00000 -0.00134 -0.00134 2.74438 R7 2.29787 -0.00006 0.00000 0.00040 0.00040 2.29826 R8 2.08788 0.00004 0.00000 -0.00002 -0.00002 2.08785 R9 2.06995 -0.00000 0.00000 -0.00115 -0.00115 2.06880 R10 2.06544 0.00001 0.00000 0.00112 0.00112 2.06657 R11 2.05470 -0.00004 0.00000 0.00050 0.00050 2.05520 A1 1.94008 0.00067 0.00000 -0.00082 -0.00082 1.93926 A2 1.91457 -0.00020 0.00000 -0.00046 -0.00046 1.91411 A3 1.93261 -0.00044 0.00000 0.00126 0.00126 1.93387 A4 1.89353 -0.00006 0.00000 -0.00054 -0.00054 1.89299 A5 1.88993 -0.00010 0.00000 -0.00009 -0.00009 1.88983 A6 1.89197 0.00013 0.00000 0.00066 0.00066 1.89264 A7 2.11301 0.00070 0.00000 0.00999 0.00916 2.12217 A8 2.05945 -0.00155 0.00000 -0.00421 -0.00511 2.05434 A9 2.09250 0.00092 0.00000 0.00783 0.00699 2.09949 A10 2.19320 0.00043 0.00000 0.00215 0.00106 2.19426 A11 1.95520 0.00024 0.00000 0.00272 0.00163 1.95683 A12 2.13111 -0.00019 0.00000 0.00206 0.00097 2.13208 A13 1.93750 -0.00006 0.00000 -0.00305 -0.00305 1.93445 A14 1.92040 0.00023 0.00000 0.00434 0.00434 1.92475 A15 1.89447 -0.00032 0.00000 -0.00174 -0.00174 1.89274 A16 1.89430 -0.00006 0.00000 -0.00000 0.00000 1.89430 A17 1.90194 0.00029 0.00000 0.00403 0.00403 1.90597 A18 1.91513 -0.00007 0.00000 -0.00363 -0.00362 1.91151 D1 -1.88699 -0.00037 0.00000 -0.07558 -0.07552 -1.96251 D2 1.05033 0.00011 0.00000 0.00060 0.00054 1.05087 D3 0.20715 -0.00016 0.00000 -0.07708 -0.07702 0.13013 D4 -3.13871 0.00033 0.00000 -0.00090 -0.00096 -3.13967 D5 2.29464 -0.00040 0.00000 -0.07576 -0.07570 2.21893 D6 -1.05123 0.00008 0.00000 0.00042 0.00036 -1.05087 D7 3.03687 -0.00275 0.00000 0.00000 0.00001 3.03688 D8 -0.19559 0.00323 0.00000 0.08561 0.08581 -0.10978 D9 0.10337 -0.00296 0.00000 -0.07622 -0.07661 0.02676 D10 -3.12908 0.00302 0.00000 0.00939 0.00920 -3.11989 D11 -1.07260 -0.00018 0.00000 0.00394 0.00405 -1.06855 D12 1.02468 -0.00014 0.00000 0.00482 0.00493 1.02961 D13 3.12057 -0.00029 0.00000 0.00192 0.00203 3.12260 D14 1.86721 0.00028 0.00000 0.07947 0.07937 1.94658 D15 -2.31870 0.00031 0.00000 0.08036 0.08025 -2.23846 D16 -0.22281 0.00016 0.00000 0.07746 0.07735 -0.14546 Item Value Threshold Converged? Maximum Force 0.003556 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.060265 0.001800 NO RMS Displacement 0.021701 0.001200 NO Predicted change in Energy=-3.572577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127562 -0.295645 0.029699 2 7 0 -0.000985 -0.058491 1.453452 3 6 0 1.212615 -0.023603 2.064307 4 8 0 1.413988 0.269363 3.227376 5 1 0 -0.496375 0.596511 -0.487566 6 1 0 0.845163 -0.558575 -0.386431 7 1 0 -0.821772 -1.117891 -0.166999 8 1 0 2.032058 -0.302695 1.377794 9 6 0 -1.200944 0.303723 2.186916 10 1 0 -1.620490 1.241414 1.808477 11 1 0 -1.956856 -0.480316 2.087930 12 1 0 -0.939527 0.426204 3.235467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.448909 0.000000 3 C 2.451471 1.359112 0.000000 4 O 3.594545 2.292693 1.216187 0.000000 5 H 1.095230 2.107603 3.133248 4.190144 0.000000 6 H 1.090179 2.085958 2.535218 3.750819 1.773183 7 H 1.093941 2.102828 3.211686 4.294751 1.774211 8 H 2.545854 2.049055 1.104844 2.032294 3.268198 9 C 2.482937 1.452263 2.438738 2.814535 2.781186 10 H 2.784858 2.106797 3.113230 3.488010 2.636541 11 H 2.759844 2.099031 3.202294 3.636336 3.150515 12 H 3.384864 2.071561 2.491116 2.358749 3.753180 6 7 8 9 10 6 H 0.000000 7 H 1.771908 0.000000 8 H 2.141654 3.345935 0.000000 9 C 3.398856 2.775909 3.387436 0.000000 10 H 3.759924 3.179116 3.988844 1.094760 0.000000 11 H 3.738970 2.603771 4.055524 1.093580 1.776398 12 H 4.156086 3.738298 3.579464 1.087566 1.778926 11 12 11 H 0.000000 12 H 1.781453 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9194296 4.1964041 2.9620924 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6274842544 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.56D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.008968 0.012752 0.001720 Rot= 0.999989 -0.002267 0.001171 0.004049 Ang= -0.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595157160 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140526 -0.000729160 0.000182403 2 7 -0.000337679 0.001046093 -0.000261061 3 6 0.000465491 0.000592198 0.000074930 4 8 -0.000044179 -0.000866145 0.000048285 5 1 -0.000080807 -0.000020048 -0.000041433 6 1 -0.000010430 -0.000014281 -0.000014728 7 1 0.000014329 -0.000024198 0.000002084 8 1 -0.000013009 0.000057775 -0.000036916 9 6 -0.000102264 -0.000275698 0.000314295 10 1 -0.000075209 0.000061221 -0.000021334 11 1 0.000056476 0.000044870 -0.000109650 12 1 -0.000013246 0.000127372 -0.000136873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046093 RMS 0.000309614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946271 RMS 0.000214719 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.62D-04 DEPred=-3.57D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D+00 6.6876D-01 Trust test= 1.01D+00 RLast= 2.23D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00302 0.00889 0.04941 0.06427 Eigenvalues --- 0.06964 0.07301 0.07457 0.12539 0.13498 Eigenvalues --- 0.14791 0.15207 0.16021 0.17536 0.17911 Eigenvalues --- 0.18939 0.21019 0.25658 0.31921 0.32393 Eigenvalues --- 0.33680 0.34052 0.34467 0.34585 0.35589 Eigenvalues --- 0.36167 0.37412 0.40886 0.864331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.84255611D-06 EMin= 1.61452917D-03 Quartic linear search produced a step of 0.06855. Iteration 1 RMS(Cart)= 0.01114549 RMS(Int)= 0.00008658 Iteration 2 RMS(Cart)= 0.00008694 RMS(Int)= 0.00002917 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002917 Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73804 -0.00000 -0.00009 -0.00021 -0.00030 2.73774 R2 2.06968 0.00003 -0.00005 0.00010 0.00005 2.06974 R3 2.06014 -0.00000 -0.00001 -0.00004 -0.00005 2.06009 R4 2.06725 0.00001 0.00005 0.00024 0.00029 2.06754 R5 2.56835 0.00040 -0.00019 0.00129 0.00110 2.56945 R6 2.74438 0.00012 -0.00009 0.00018 0.00009 2.74447 R7 2.29826 -0.00017 0.00003 -0.00036 -0.00033 2.29793 R8 2.08785 -0.00000 -0.00000 0.00000 -0.00000 2.08785 R9 2.06880 0.00009 -0.00008 0.00031 0.00023 2.06902 R10 2.06657 -0.00006 0.00008 -0.00005 0.00003 2.06660 R11 2.05520 -0.00012 0.00003 -0.00051 -0.00048 2.05473 A1 1.93926 0.00007 -0.00006 -0.00024 -0.00029 1.93896 A2 1.91411 0.00003 -0.00003 0.00029 0.00026 1.91436 A3 1.93387 -0.00004 0.00009 0.00063 0.00072 1.93459 A4 1.89299 0.00000 -0.00004 0.00026 0.00022 1.89321 A5 1.88983 -0.00004 -0.00001 -0.00072 -0.00072 1.88911 A6 1.89264 -0.00002 0.00005 -0.00025 -0.00020 1.89243 A7 2.12217 -0.00027 0.00063 -0.00172 -0.00117 2.12099 A8 2.05434 0.00006 -0.00035 0.00065 0.00022 2.05456 A9 2.09949 0.00025 0.00048 0.00181 0.00221 2.10170 A10 2.19426 0.00013 0.00007 0.00081 0.00080 2.19507 A11 1.95683 -0.00010 0.00011 -0.00092 -0.00088 1.95595 A12 2.13208 -0.00004 0.00007 0.00010 0.00009 2.13217 A13 1.93445 0.00004 -0.00021 -0.00047 -0.00068 1.93377 A14 1.92475 -0.00011 0.00030 -0.00007 0.00023 1.92498 A15 1.89274 0.00005 -0.00012 0.00011 -0.00001 1.89273 A16 1.89430 -0.00002 0.00000 -0.00095 -0.00095 1.89335 A17 1.90597 -0.00006 0.00028 -0.00027 0.00000 1.90598 A18 1.91151 0.00011 -0.00025 0.00168 0.00144 1.91295 D1 -1.96251 -0.00022 -0.00518 -0.01231 -0.01748 -1.97999 D2 1.05087 0.00010 0.00004 -0.00567 -0.00565 1.04523 D3 0.13013 -0.00015 -0.00528 -0.01195 -0.01722 0.11291 D4 -3.13967 0.00016 -0.00007 -0.00531 -0.00539 3.13813 D5 2.21893 -0.00019 -0.00519 -0.01168 -0.01686 2.20208 D6 -1.05087 0.00013 0.00002 -0.00504 -0.00502 -1.05589 D7 3.03688 0.00095 0.00000 0.00000 -0.00000 3.03687 D8 -0.10978 0.00022 0.00588 -0.00088 0.00501 -0.10477 D9 0.02676 0.00064 -0.00525 -0.00672 -0.01200 0.01476 D10 -3.11989 -0.00009 0.00063 -0.00760 -0.00699 -3.12688 D11 -1.06855 -0.00009 0.00028 0.01723 0.01751 -1.05103 D12 1.02961 -0.00017 0.00034 0.01569 0.01603 1.04564 D13 3.12260 -0.00007 0.00014 0.01778 0.01792 3.14052 D14 1.94658 0.00018 0.00544 0.02351 0.02895 1.97553 D15 -2.23846 0.00010 0.00550 0.02197 0.02747 -2.21099 D16 -0.14546 0.00020 0.00530 0.02406 0.02936 -0.11610 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.037233 0.001800 NO RMS Displacement 0.011146 0.001200 NO Predicted change in Energy=-5.738449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126589 -0.291447 0.029692 2 7 0 -0.001045 -0.054389 1.453391 3 6 0 1.212643 -0.031017 2.065908 4 8 0 1.416466 0.260620 3.228701 5 1 0 -0.502388 0.598461 -0.486472 6 1 0 0.847674 -0.547048 -0.387338 7 1 0 -0.815181 -1.118358 -0.168053 8 1 0 2.030032 -0.313897 1.378496 9 6 0 -1.201867 0.305340 2.186758 10 1 0 -1.632557 1.233136 1.796293 11 1 0 -1.950403 -0.487309 2.101019 12 1 0 -0.937470 0.445907 3.232026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.448750 0.000000 3 C 2.451028 1.359692 0.000000 4 O 3.594364 2.293533 1.216012 0.000000 5 H 1.095257 2.107280 3.138825 4.195074 0.000000 6 H 1.090153 2.085982 2.533359 3.748545 1.773326 7 H 1.094095 2.103314 3.207018 4.291826 1.773894 8 H 2.543775 2.048958 1.104844 2.032189 3.274699 9 C 2.483004 1.452310 2.440820 2.818388 2.778732 10 H 2.777260 2.106450 3.125050 3.506297 2.625093 11 H 2.766777 2.099247 3.195982 3.628618 3.157651 12 H 3.384695 2.071408 2.492042 2.361219 3.746973 6 7 8 9 10 6 H 0.000000 7 H 1.771883 0.000000 8 H 2.137873 3.336797 0.000000 9 C 3.398993 2.778773 3.388497 0.000000 10 H 3.753511 3.171164 3.997802 1.094880 0.000000 11 H 3.744960 2.614506 4.049194 1.093595 1.775899 12 H 4.156019 3.744652 3.580355 1.087314 1.778822 11 12 11 H 0.000000 12 H 1.782163 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9111098 4.1947153 2.9601741 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5966636022 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.55D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.001629 0.004868 0.000531 Rot= 0.999999 -0.000947 0.000145 0.001086 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595162425 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120589 -0.000919699 0.000093436 2 7 0.000125027 0.000900211 -0.000116060 3 6 0.000116822 0.001222271 -0.000327170 4 8 -0.000201859 -0.001129306 0.000263127 5 1 0.000020231 -0.000019222 0.000032974 6 1 -0.000007712 -0.000002431 -0.000008320 7 1 0.000000124 -0.000021826 -0.000015254 8 1 -0.000003092 -0.000004620 0.000008296 9 6 0.000040581 0.000004223 -0.000030870 10 1 0.000050194 -0.000012780 0.000005896 11 1 -0.000003986 -0.000013230 0.000033341 12 1 -0.000015740 -0.000003592 0.000060602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222271 RMS 0.000362167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001244142 RMS 0.000251127 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 30 out of 61 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 DE= -5.27D-06 DEPred=-5.74D-06 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 5.0454D+00 2.0224D-01 Trust test= 9.18D-01 RLast= 6.74D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00168 0.00286 0.00845 0.04925 0.06426 Eigenvalues --- 0.06992 0.07322 0.07472 0.12538 0.13540 Eigenvalues --- 0.14849 0.15522 0.16083 0.17704 0.18234 Eigenvalues --- 0.19276 0.21046 0.25984 0.31947 0.32550 Eigenvalues --- 0.33715 0.34071 0.34485 0.34764 0.35593 Eigenvalues --- 0.36348 0.37576 0.41470 0.864091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.35915235D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96236 0.03764 Iteration 1 RMS(Cart)= 0.00140934 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73774 0.00007 0.00001 0.00009 0.00010 2.73784 R2 2.06974 -0.00004 -0.00000 -0.00014 -0.00014 2.06959 R3 2.06009 -0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.06754 0.00002 -0.00001 0.00006 0.00005 2.06759 R5 2.56945 -0.00010 -0.00004 -0.00022 -0.00026 2.56919 R6 2.74447 -0.00003 -0.00000 0.00001 0.00001 2.74447 R7 2.29793 -0.00005 0.00001 -0.00004 -0.00002 2.29790 R8 2.08785 -0.00001 0.00000 -0.00002 -0.00002 2.08783 R9 2.06902 -0.00003 -0.00001 -0.00011 -0.00012 2.06891 R10 2.06660 0.00001 -0.00000 0.00004 0.00004 2.06663 R11 2.05473 0.00005 0.00002 0.00013 0.00014 2.05487 A1 1.93896 -0.00003 0.00001 -0.00032 -0.00030 1.93866 A2 1.91436 0.00001 -0.00001 0.00003 0.00002 1.91438 A3 1.93459 0.00002 -0.00003 0.00023 0.00020 1.93480 A4 1.89321 0.00000 -0.00001 -0.00006 -0.00007 1.89315 A5 1.88911 0.00001 0.00003 0.00015 0.00018 1.88929 A6 1.89243 -0.00002 0.00001 -0.00004 -0.00003 1.89240 A7 2.12099 0.00013 0.00004 0.00080 0.00085 2.12184 A8 2.05456 0.00010 -0.00001 0.00011 0.00010 2.05466 A9 2.10170 -0.00020 -0.00008 -0.00079 -0.00087 2.10083 A10 2.19507 -0.00010 -0.00003 -0.00035 -0.00038 2.19469 A11 1.95595 0.00005 0.00003 0.00020 0.00023 1.95618 A12 2.13217 0.00004 -0.00000 0.00014 0.00014 2.13231 A13 1.93377 -0.00005 0.00003 -0.00023 -0.00020 1.93357 A14 1.92498 0.00003 -0.00001 0.00012 0.00011 1.92509 A15 1.89273 0.00004 0.00000 0.00016 0.00016 1.89290 A16 1.89335 0.00003 0.00004 0.00028 0.00031 1.89366 A17 1.90598 -0.00000 -0.00000 -0.00009 -0.00009 1.90589 A18 1.91295 -0.00004 -0.00005 -0.00025 -0.00031 1.91264 D1 -1.97999 -0.00013 0.00066 -0.00221 -0.00155 -1.98154 D2 1.04523 0.00014 0.00021 -0.00098 -0.00077 1.04446 D3 0.11291 -0.00014 0.00065 -0.00246 -0.00181 0.11110 D4 3.13813 0.00013 0.00020 -0.00123 -0.00103 3.13710 D5 2.20208 -0.00014 0.00063 -0.00235 -0.00171 2.20036 D6 -1.05589 0.00013 0.00019 -0.00112 -0.00093 -1.05682 D7 3.03687 0.00124 0.00000 0.00000 -0.00000 3.03687 D8 -0.10477 0.00014 -0.00019 0.00041 0.00022 -0.10455 D9 0.01476 0.00095 0.00045 -0.00132 -0.00087 0.01389 D10 -3.12688 -0.00016 0.00026 -0.00092 -0.00065 -3.12753 D11 -1.05103 -0.00016 -0.00066 -0.00212 -0.00278 -1.05381 D12 1.04564 -0.00014 -0.00060 -0.00184 -0.00245 1.04319 D13 3.14052 -0.00015 -0.00067 -0.00198 -0.00265 3.13787 D14 1.97553 0.00013 -0.00109 -0.00080 -0.00189 1.97364 D15 -2.21099 0.00015 -0.00103 -0.00052 -0.00156 -2.21254 D16 -0.11610 0.00014 -0.00111 -0.00066 -0.00176 -0.11786 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003585 0.001800 NO RMS Displacement 0.001409 0.001200 NO Predicted change in Energy=-2.652361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126848 -0.291866 0.029326 2 7 0 -0.000815 -0.054138 1.452923 3 6 0 1.212410 -0.030787 2.066055 4 8 0 1.415210 0.261508 3.228848 5 1 0 -0.503865 0.597547 -0.486644 6 1 0 0.847515 -0.546307 -0.388186 7 1 0 -0.814506 -1.119696 -0.167974 8 1 0 2.030295 -0.314046 1.379407 9 6 0 -1.201385 0.305525 2.186738 10 1 0 -1.630795 1.234487 1.797808 11 1 0 -1.950738 -0.486239 2.099713 12 1 0 -0.937164 0.444010 3.232408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.448802 0.000000 3 C 2.451538 1.359555 0.000000 4 O 3.594594 2.293179 1.215999 0.000000 5 H 1.095182 2.107053 3.139534 4.195313 0.000000 6 H 1.090156 2.086043 2.534207 3.749370 1.773225 7 H 1.094123 2.103524 3.207023 4.291592 1.773971 8 H 2.544892 2.048991 1.104834 2.032247 3.276449 9 C 2.483129 1.452313 2.440098 2.816825 2.778269 10 H 2.778333 2.106261 3.123570 3.503243 2.625715 11 H 2.766018 2.099344 3.195946 3.628178 3.155515 12 H 3.384946 2.071586 2.491281 2.359445 3.747355 6 7 8 9 10 6 H 0.000000 7 H 1.771886 0.000000 8 H 2.139462 3.337118 0.000000 9 C 3.399094 2.779497 3.388128 0.000000 10 H 3.753907 3.173768 3.997073 1.094819 0.000000 11 H 3.744792 2.614325 4.049335 1.093614 1.776065 12 H 4.156261 3.744706 3.579675 1.087390 1.778779 11 12 11 H 0.000000 12 H 1.782047 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9143651 4.1950284 2.9606943 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6060676512 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.55D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000077 -0.000260 -0.000175 Rot= 1.000000 0.000090 0.000065 -0.000047 Ang= 0.01 deg. 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) = -248.595162627 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049823 -0.000924406 0.000157959 2 7 -0.000007902 0.000842678 -0.000064961 3 6 0.000183284 0.001224947 -0.000406557 4 8 -0.000119298 -0.001140406 0.000318850 5 1 -0.000000049 -0.000000929 0.000000019 6 1 0.000003668 -0.000004560 0.000001629 7 1 0.000001255 -0.000000081 0.000002164 8 1 0.000004235 -0.000005893 0.000000470 9 6 -0.000011339 -0.000006160 -0.000001330 10 1 -0.000007529 0.000006014 0.000002536 11 1 0.000005918 0.000004481 -0.000003726 12 1 -0.000002421 0.000004317 -0.000007053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224947 RMS 0.000361811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001256241 RMS 0.000249132 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 30 out of 61 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= -2.02D-07 DEPred=-2.65D-07 R= 7.62D-01 Trust test= 7.62D-01 RLast= 6.67D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00167 0.00299 0.00873 0.04872 0.06424 Eigenvalues --- 0.06991 0.07288 0.07473 0.12543 0.13573 Eigenvalues --- 0.14816 0.15528 0.16258 0.17711 0.18461 Eigenvalues --- 0.20768 0.21095 0.26684 0.31963 0.32618 Eigenvalues --- 0.33648 0.34038 0.34494 0.34847 0.35603 Eigenvalues --- 0.36440 0.38095 0.42251 0.866331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.55529906D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81008 0.16975 0.02017 Iteration 1 RMS(Cart)= 0.00025727 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73784 -0.00000 -0.00001 0.00004 0.00003 2.73787 R2 2.06959 -0.00000 0.00003 -0.00002 0.00001 2.06960 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.06759 -0.00000 -0.00002 0.00001 -0.00001 2.06758 R5 2.56919 0.00002 0.00003 0.00002 0.00004 2.56923 R6 2.74447 0.00001 -0.00000 -0.00001 -0.00001 2.74446 R7 2.29790 0.00001 0.00001 -0.00001 0.00001 2.29791 R8 2.08783 0.00000 0.00000 0.00001 0.00001 2.08784 R9 2.06891 0.00001 0.00002 0.00000 0.00002 2.06893 R10 2.06663 -0.00001 -0.00001 -0.00001 -0.00002 2.06661 R11 2.05487 -0.00001 -0.00002 0.00001 -0.00001 2.05486 A1 1.93866 0.00000 0.00006 -0.00002 0.00005 1.93871 A2 1.91438 -0.00000 -0.00001 -0.00002 -0.00003 1.91436 A3 1.93480 -0.00000 -0.00005 0.00001 -0.00004 1.93475 A4 1.89315 0.00000 0.00001 0.00002 0.00003 1.89318 A5 1.88929 0.00000 -0.00002 0.00002 0.00000 1.88929 A6 1.89240 0.00000 0.00001 -0.00002 -0.00001 1.89239 A7 2.12184 -0.00007 -0.00014 -0.00009 -0.00023 2.12161 A8 2.05466 0.00007 -0.00002 0.00005 0.00003 2.05469 A9 2.10083 0.00003 0.00012 0.00005 0.00017 2.10100 A10 2.19469 0.00002 0.00006 0.00001 0.00006 2.19475 A11 1.95618 -0.00001 -0.00003 0.00000 -0.00002 1.95616 A12 2.13231 -0.00001 -0.00003 -0.00001 -0.00004 2.13227 A13 1.93357 0.00001 0.00005 0.00000 0.00006 1.93363 A14 1.92509 -0.00001 -0.00003 -0.00001 -0.00004 1.92505 A15 1.89290 0.00000 -0.00003 0.00005 0.00001 1.89291 A16 1.89366 -0.00000 -0.00004 0.00002 -0.00002 1.89364 A17 1.90589 -0.00001 0.00002 -0.00005 -0.00003 1.90586 A18 1.91264 0.00000 0.00003 -0.00001 0.00002 1.91266 D1 -1.98154 -0.00014 0.00065 0.00000 0.00065 -1.98089 D2 1.04446 0.00014 0.00026 0.00002 0.00028 1.04473 D3 0.11110 -0.00014 0.00069 0.00001 0.00070 0.11180 D4 3.13710 0.00014 0.00030 0.00003 0.00033 3.13743 D5 2.20036 -0.00014 0.00067 -0.00002 0.00064 2.20101 D6 -1.05682 0.00014 0.00028 -0.00001 0.00027 -1.05655 D7 3.03687 0.00126 0.00000 0.00000 -0.00000 3.03687 D8 -0.10455 0.00014 -0.00014 -0.00008 -0.00022 -0.10477 D9 0.01389 0.00096 0.00041 -0.00001 0.00039 0.01429 D10 -3.12753 -0.00015 0.00027 -0.00009 0.00017 -3.12736 D11 -1.05381 -0.00014 0.00017 -0.00002 0.00015 -1.05366 D12 1.04319 -0.00014 0.00014 -0.00000 0.00014 1.04333 D13 3.13787 -0.00014 0.00014 0.00001 0.00015 3.13802 D14 1.97364 0.00014 -0.00023 -0.00002 -0.00024 1.97340 D15 -2.21254 0.00014 -0.00026 -0.00000 -0.00026 -2.21280 D16 -0.11786 0.00014 -0.00026 0.00001 -0.00025 -0.11811 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.588243D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4488 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0952 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3596 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4523 -DE/DX = 0.0 ! ! R7 R(3,4) 1.216 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1048 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0948 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0936 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.0769 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6861 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.8556 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.4694 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.2485 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.4265 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5727 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 117.7236 -DE/DX = 0.0001 ! ! A9 A(3,2,9) 120.3689 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.7466 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.081 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1724 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.7854 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.2998 -DE/DX = 0.0 ! ! A15 A(2,9,12) 108.4549 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.499 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1995 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5861 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -113.5339 -DE/DX = -0.0001 ! ! D2 D(5,1,2,9) 59.843 -DE/DX = 0.0001 ! ! D3 D(6,1,2,3) 6.3654 -DE/DX = -0.0001 ! ! D4 D(6,1,2,9) 179.7424 -DE/DX = 0.0001 ! ! D5 D(7,1,2,3) 126.0716 -DE/DX = -0.0001 ! ! D6 D(7,1,2,9) -60.5514 -DE/DX = 0.0001 ! ! D7 D(1,2,3,4) 174.0001 -DE/DX = 0.0013 ! ! D8 D(1,2,3,8) -5.9901 -DE/DX = 0.0001 ! ! D9 D(9,2,3,4) 0.7959 -DE/DX = 0.001 ! ! D10 D(9,2,3,8) -179.1942 -DE/DX = -0.0002 ! ! D11 D(1,2,9,10) -60.379 -DE/DX = -0.0001 ! ! D12 D(1,2,9,11) 59.7704 -DE/DX = -0.0001 ! ! D13 D(1,2,9,12) 179.7866 -DE/DX = -0.0001 ! ! D14 D(3,2,9,10) 113.0813 -DE/DX = 0.0001 ! ! D15 D(3,2,9,11) -126.7693 -DE/DX = 0.0001 ! ! D16 D(3,2,9,12) -6.753 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01281697 RMS(Int)= 0.01028634 Iteration 2 RMS(Cart)= 0.00029234 RMS(Int)= 0.01028231 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.01028231 Iteration 1 RMS(Cart)= 0.00556106 RMS(Int)= 0.00446513 Iteration 2 RMS(Cart)= 0.00241621 RMS(Int)= 0.00498372 Iteration 3 RMS(Cart)= 0.00105020 RMS(Int)= 0.00547904 Iteration 4 RMS(Cart)= 0.00045655 RMS(Int)= 0.00573143 Iteration 5 RMS(Cart)= 0.00019849 RMS(Int)= 0.00584709 Iteration 6 RMS(Cart)= 0.00008630 RMS(Int)= 0.00589841 Iteration 7 RMS(Cart)= 0.00003752 RMS(Int)= 0.00592091 Iteration 8 RMS(Cart)= 0.00001632 RMS(Int)= 0.00593074 Iteration 9 RMS(Cart)= 0.00000709 RMS(Int)= 0.00593501 Iteration 10 RMS(Cart)= 0.00000308 RMS(Int)= 0.00593687 Iteration 11 RMS(Cart)= 0.00000134 RMS(Int)= 0.00593768 Iteration 12 RMS(Cart)= 0.00000058 RMS(Int)= 0.00593803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125841 -0.293765 0.028340 2 7 0 0.000084 -0.034799 1.448265 3 6 0 1.213800 -0.008140 2.060341 4 8 0 1.407462 0.200992 3.242698 5 1 0 -0.508860 0.585767 -0.500027 6 1 0 0.849684 -0.548209 -0.386451 7 1 0 -0.808542 -1.128599 -0.156272 8 1 0 2.030400 -0.294294 1.373356 9 6 0 -1.200986 0.313498 2.186729 10 1 0 -1.642809 1.236339 1.797082 11 1 0 -1.941686 -0.486985 2.105663 12 1 0 -0.933393 0.458195 3.230696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.448829 0.000000 3 C 2.450561 1.359579 0.000000 4 O 3.595539 2.292662 1.216227 0.000000 5 H 1.095195 2.107123 3.142574 4.222361 0.000000 6 H 1.090157 2.086047 2.532005 3.747418 1.773258 7 H 1.094125 2.103524 3.202916 4.269834 1.773987 8 H 2.541347 2.048203 1.104839 2.031700 3.275960 9 C 2.486634 1.452312 2.439389 2.816332 2.787800 10 H 2.787625 2.106315 3.127019 3.530708 2.643065 11 H 2.765845 2.099313 3.191934 3.603186 3.161236 12 H 3.387132 2.071589 2.489505 2.354973 3.756966 6 7 8 9 10 6 H 0.000000 7 H 1.771877 0.000000 8 H 2.134358 3.330979 0.000000 9 C 3.401330 2.779084 3.387159 0.000000 10 H 3.763635 3.178761 4.001855 1.094837 0.000000 11 H 3.742477 2.609987 4.043622 1.093609 1.776062 12 H 4.156436 3.742332 3.577712 1.087386 1.778771 11 12 11 H 0.000000 12 H 1.782054 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9058141 4.1969756 2.9592513 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5957326483 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.53D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.006781 0.023602 0.000260 Rot= 0.999983 -0.004414 0.001344 0.003487 Ang= -0.66 deg. 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) = -248.594906296 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306513 0.000916603 -0.000077162 2 7 0.000764746 0.003316906 -0.000580356 3 6 -0.001190483 -0.010777289 0.002619250 4 8 0.000592298 0.004199426 -0.000918902 5 1 -0.000134411 -0.000159802 -0.000300279 6 1 -0.000024274 0.000009165 0.000066056 7 1 0.000074449 -0.000042000 0.000276581 8 1 0.000522182 0.003110702 -0.000732684 9 6 -0.000279124 -0.000231677 -0.000363302 10 1 -0.000028620 -0.000094147 -0.000183176 11 1 -0.000039663 0.000009297 0.000187123 12 1 0.000049414 -0.000257185 0.000006851 ------------------------------------------------------------------- Cartesian Forces: Max 0.010777289 RMS 0.002155370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004077518 RMS 0.001104721 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00167 0.00299 0.00869 0.04897 0.06424 Eigenvalues --- 0.06991 0.07287 0.07472 0.12544 0.13570 Eigenvalues --- 0.14814 0.15538 0.16281 0.17715 0.18463 Eigenvalues --- 0.20766 0.21070 0.26718 0.31960 0.32626 Eigenvalues --- 0.33648 0.34038 0.34492 0.34849 0.35603 Eigenvalues --- 0.36446 0.38079 0.42253 0.866341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.94370248D-04 EMin= 1.67078169D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02138307 RMS(Int)= 0.00061293 Iteration 2 RMS(Cart)= 0.00063237 RMS(Int)= 0.00038848 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00038848 Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00001254 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001312 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73789 -0.00006 0.00000 -0.00066 -0.00066 2.73723 R2 2.06962 0.00006 0.00000 -0.00090 -0.00090 2.06872 R3 2.06010 -0.00005 0.00000 -0.00005 -0.00005 2.06005 R4 2.06760 -0.00006 0.00000 0.00084 0.00084 2.06844 R5 2.56923 0.00030 0.00000 -0.00155 -0.00155 2.56768 R6 2.74447 -0.00007 0.00000 -0.00124 -0.00124 2.74323 R7 2.29834 -0.00008 0.00000 0.00004 0.00004 2.29838 R8 2.08784 0.00004 0.00000 0.00018 0.00018 2.08802 R9 2.06894 -0.00000 0.00000 -0.00091 -0.00091 2.06803 R10 2.06662 0.00001 0.00000 0.00091 0.00091 2.06753 R11 2.05486 -0.00002 0.00000 0.00027 0.00027 2.05513 A1 1.93871 0.00062 0.00000 -0.00051 -0.00051 1.93820 A2 1.91435 -0.00009 0.00000 -0.00055 -0.00055 1.91381 A3 1.93476 -0.00052 0.00000 0.00074 0.00074 1.93550 A4 1.89318 -0.00008 0.00000 0.00008 0.00008 1.89326 A5 1.88930 -0.00005 0.00000 0.00003 0.00003 1.88933 A6 1.89238 0.00011 0.00000 0.00021 0.00021 1.89259 A7 2.12035 0.00037 0.00000 0.00394 0.00300 2.12335 A8 2.05931 -0.00082 0.00000 -0.00205 -0.00300 2.05632 A9 2.09979 0.00046 0.00000 0.00462 0.00367 2.10346 A10 2.19343 0.00052 0.00000 0.00310 0.00194 2.19537 A11 1.95499 0.00025 0.00000 0.00206 0.00090 1.95588 A12 2.13096 -0.00017 0.00000 0.00212 0.00096 2.13192 A13 1.93363 -0.00010 0.00000 -0.00309 -0.00309 1.93053 A14 1.92506 0.00019 0.00000 0.00350 0.00350 1.92856 A15 1.89291 -0.00015 0.00000 -0.00049 -0.00049 1.89242 A16 1.89364 -0.00003 0.00000 -0.00000 0.00000 1.89365 A17 1.90586 0.00024 0.00000 0.00310 0.00310 1.90896 A18 1.91266 -0.00015 0.00000 -0.00303 -0.00303 1.90963 D1 -1.99265 -0.00021 0.00000 -0.07923 -0.07918 -2.07182 D2 1.05650 -0.00008 0.00000 0.00150 0.00144 1.05794 D3 0.10005 0.00002 0.00000 -0.07980 -0.07975 0.02030 D4 -3.13399 0.00015 0.00000 0.00093 0.00087 -3.13312 D5 2.18925 -0.00022 0.00000 -0.07943 -0.07937 2.10987 D6 -1.04479 -0.00009 0.00000 0.00130 0.00125 -1.04354 D7 3.14159 -0.00402 0.00000 0.00000 0.00000 -3.14159 D8 -0.09251 0.00317 0.00000 0.08833 0.08843 -0.00408 D9 0.09456 -0.00408 0.00000 -0.08223 -0.08242 0.01214 D10 -3.13954 0.00310 0.00000 0.00610 0.00601 -3.13354 D11 -1.06528 0.00000 0.00000 0.00114 0.00118 -1.06410 D12 1.03171 0.00002 0.00000 0.00142 0.00146 1.03317 D13 3.12640 -0.00014 0.00000 -0.00050 -0.00046 3.12595 D14 1.98501 0.00012 0.00000 0.08084 0.08081 2.06581 D15 -2.20119 0.00014 0.00000 0.08113 0.08109 -2.12010 D16 -0.10650 -0.00002 0.00000 0.07921 0.07917 -0.02733 Item Value Threshold Converged? Maximum Force 0.003637 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.061509 0.001800 NO RMS Displacement 0.021374 0.001200 NO Predicted change in Energy=-3.663642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125918 -0.286312 0.028029 2 7 0 0.004706 -0.009219 1.443748 3 6 0 1.211025 -0.040689 2.068269 4 8 0 1.406842 0.178668 3.248437 5 1 0 -0.529540 0.579570 -0.506525 6 1 0 0.851811 -0.525681 -0.390456 7 1 0 -0.793444 -1.136672 -0.143382 8 1 0 2.031070 -0.299125 1.374285 9 6 0 -1.199881 0.321481 2.183283 10 1 0 -1.661107 1.229273 1.782287 11 1 0 -1.925702 -0.494581 2.118012 12 1 0 -0.930548 0.483288 3.224434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.448482 0.000000 3 C 2.451596 1.358758 0.000000 4 O 3.596746 2.293074 1.216248 0.000000 5 H 1.094720 2.106099 3.169203 4.243823 0.000000 6 H 1.090129 2.085335 2.531714 3.747760 1.772902 7 H 1.094571 2.104086 3.179697 4.251566 1.773980 8 H 2.542669 2.048175 1.104933 2.032337 3.296403 9 C 2.483531 1.451656 2.440669 2.819566 2.784068 10 H 2.780508 2.103189 3.153368 3.558887 2.634619 11 H 2.765976 2.101590 3.169786 3.582872 3.160896 12 H 3.384777 2.070774 2.489499 2.357278 3.753682 6 7 8 9 10 6 H 0.000000 7 H 1.772349 0.000000 8 H 2.134546 3.314012 0.000000 9 C 3.398714 2.775748 3.388020 0.000000 10 H 3.757051 3.171552 4.016794 1.094354 0.000000 11 H 3.742720 2.609251 4.030803 1.094090 1.776061 12 H 4.154786 3.739686 3.578604 1.087528 1.780449 11 12 11 H 0.000000 12 H 1.780654 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9190784 4.1923532 2.9578687 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6036230722 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.50D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.007420 0.013233 0.000598 Rot= 0.999989 -0.002225 0.001091 0.004005 Ang= -0.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595272256 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047550 0.000016823 -0.000029794 2 7 -0.000096503 0.000207155 -0.000257936 3 6 0.000389774 -0.000539104 0.000382433 4 8 -0.000072640 0.000260023 -0.000233969 5 1 -0.000041313 0.000015405 -0.000012906 6 1 -0.000015046 0.000040886 -0.000059325 7 1 0.000019300 0.000002259 -0.000018777 8 1 -0.000016921 0.000028051 0.000046876 9 6 -0.000155821 -0.000047868 0.000260998 10 1 -0.000027688 -0.000018787 -0.000020511 11 1 -0.000022987 0.000000327 0.000006024 12 1 -0.000007705 0.000034829 -0.000063113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539104 RMS 0.000162636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362124 RMS 0.000102412 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.66D-04 DEPred=-3.66D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D+00 6.9095D-01 Trust test= 9.99D-01 RLast= 2.30D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00299 0.00860 0.04937 0.06429 Eigenvalues --- 0.06992 0.07288 0.07467 0.12540 0.13559 Eigenvalues --- 0.14801 0.15552 0.16356 0.17737 0.18475 Eigenvalues --- 0.20501 0.21164 0.26885 0.31948 0.32660 Eigenvalues --- 0.33651 0.34036 0.34490 0.34854 0.35604 Eigenvalues --- 0.36480 0.38020 0.42226 0.866431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.04925346D-06 EMin= 1.67858643D-03 Quartic linear search produced a step of 0.05894. Iteration 1 RMS(Cart)= 0.01056476 RMS(Int)= 0.00006954 Iteration 2 RMS(Cart)= 0.00006872 RMS(Int)= 0.00002695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002695 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73723 0.00010 -0.00004 0.00002 -0.00002 2.73722 R2 2.06872 0.00003 -0.00005 -0.00001 -0.00006 2.06866 R3 2.06005 0.00000 -0.00000 0.00002 0.00002 2.06007 R4 2.06844 -0.00001 0.00005 0.00016 0.00021 2.06865 R5 2.56768 0.00036 -0.00009 0.00113 0.00104 2.56872 R6 2.74323 0.00026 -0.00007 0.00097 0.00090 2.74413 R7 2.29838 -0.00019 0.00000 -0.00033 -0.00032 2.29805 R8 2.08802 -0.00005 0.00001 -0.00021 -0.00020 2.08782 R9 2.06803 0.00000 -0.00005 -0.00006 -0.00011 2.06792 R10 2.06753 0.00001 0.00005 0.00019 0.00024 2.06777 R11 2.05513 -0.00006 0.00002 -0.00029 -0.00027 2.05486 A1 1.93820 -0.00003 -0.00003 -0.00126 -0.00129 1.93691 A2 1.91381 0.00008 -0.00003 0.00057 0.00054 1.91435 A3 1.93550 0.00002 0.00004 0.00124 0.00128 1.93679 A4 1.89326 -0.00004 0.00000 -0.00045 -0.00044 1.89282 A5 1.88933 -0.00002 0.00000 -0.00028 -0.00028 1.88905 A6 1.89259 -0.00003 0.00001 0.00016 0.00017 1.89276 A7 2.12335 0.00009 0.00018 0.00062 0.00072 2.12407 A8 2.05632 0.00000 -0.00018 -0.00001 -0.00026 2.05605 A9 2.10346 -0.00009 0.00022 -0.00054 -0.00039 2.10307 A10 2.19537 -0.00014 0.00011 -0.00052 -0.00048 2.19489 A11 1.95588 0.00010 0.00005 0.00025 0.00023 1.95611 A12 2.13192 0.00004 0.00006 0.00027 0.00026 2.13218 A13 1.93053 -0.00000 -0.00018 -0.00060 -0.00079 1.92975 A14 1.92856 0.00003 0.00021 0.00065 0.00086 1.92942 A15 1.89242 0.00000 -0.00003 -0.00033 -0.00036 1.89206 A16 1.89365 -0.00003 0.00000 -0.00043 -0.00043 1.89321 A17 1.90896 -0.00001 0.00018 0.00026 0.00044 1.90940 A18 1.90963 0.00001 -0.00018 0.00047 0.00029 1.90992 D1 -2.07182 -0.00004 -0.00467 -0.01491 -0.01957 -2.09140 D2 1.05794 -0.00003 0.00009 -0.00782 -0.00774 1.05021 D3 0.02030 -0.00005 -0.00470 -0.01589 -0.02059 -0.00029 D4 -3.13312 -0.00004 0.00005 -0.00880 -0.00875 3.14131 D5 2.10987 -0.00001 -0.00468 -0.01454 -0.01922 2.09065 D6 -1.04354 -0.00001 0.00007 -0.00745 -0.00738 -1.05093 D7 -3.14159 -0.00027 0.00000 0.00000 0.00000 -3.14159 D8 -0.00408 0.00002 0.00521 -0.00123 0.00399 -0.00009 D9 0.01214 -0.00027 -0.00486 -0.00728 -0.01215 -0.00001 D10 -3.13354 0.00001 0.00035 -0.00851 -0.00816 3.14149 D11 -1.06410 0.00002 0.00007 0.01416 0.01423 -1.04987 D12 1.03317 0.00001 0.00009 0.01364 0.01373 1.04690 D13 3.12595 0.00003 -0.00003 0.01441 0.01439 3.14033 D14 2.06581 0.00003 0.00476 0.02117 0.02593 2.09174 D15 -2.12010 0.00002 0.00478 0.02065 0.02543 -2.09468 D16 -0.02733 0.00004 0.00467 0.02142 0.02608 -0.00125 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.032263 0.001800 NO RMS Displacement 0.010564 0.001200 NO Predicted change in Energy=-5.136258D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125580 -0.283006 0.027112 2 7 0 0.005599 -0.005362 1.442662 3 6 0 1.210654 -0.047661 2.070178 4 8 0 1.405365 0.171516 3.250385 5 1 0 -0.538468 0.580025 -0.504903 6 1 0 0.853312 -0.512153 -0.394395 7 1 0 -0.785719 -1.139185 -0.144653 8 1 0 2.030360 -0.311008 1.377808 9 6 0 -1.199617 0.323495 2.182928 10 1 0 -1.669857 1.222185 1.772187 11 1 0 -1.919135 -0.499206 2.130336 12 1 0 -0.927598 0.500360 3.220776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.448473 0.000000 3 C 2.452555 1.359309 0.000000 4 O 3.597204 2.293141 1.216076 0.000000 5 H 1.094687 2.105159 3.175603 4.248242 0.000000 6 H 1.090140 2.085720 2.533291 3.749212 1.772601 7 H 1.094682 2.105067 3.175280 4.247949 1.773864 8 H 2.544256 2.048727 1.104828 2.032238 3.307176 9 C 2.483735 1.452131 2.441285 2.819307 2.779814 10 H 2.774109 2.103001 3.162064 3.570150 2.622509 11 H 2.772568 2.102707 3.162766 3.571650 3.164722 12 H 3.384728 2.070822 2.489242 2.356212 3.746793 6 7 8 9 10 6 H 0.000000 7 H 1.772558 0.000000 8 H 2.136962 3.306670 0.000000 9 C 3.399326 2.779996 3.388740 0.000000 10 H 3.750785 3.167340 4.024652 1.094294 0.000000 11 H 3.749786 2.621026 4.024951 1.094216 1.775837 12 H 4.155272 3.746245 3.578319 1.087384 1.780559 11 12 11 H 0.000000 12 H 1.780825 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9184084 4.1911015 2.9571401 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5842267804 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.50D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.002120 0.004116 0.000142 Rot= 0.999999 -0.000773 0.000368 0.000999 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595277331 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032849 -0.000023470 -0.000034702 2 7 -0.000037636 0.000038358 0.000058221 3 6 -0.000036381 -0.000013636 -0.000055381 4 8 -0.000018996 0.000006644 0.000002812 5 1 0.000009963 -0.000002045 0.000006100 6 1 0.000002867 0.000002214 -0.000002123 7 1 0.000001748 0.000001330 -0.000003276 8 1 -0.000004686 0.000001824 -0.000012122 9 6 0.000035548 0.000036056 -0.000017560 10 1 0.000039124 -0.000021992 -0.000005921 11 1 0.000008174 -0.000013744 0.000028237 12 1 -0.000032575 -0.000011537 0.000035715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058221 RMS 0.000025216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082953 RMS 0.000025932 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 31 out of 61 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 DE= -5.08D-06 DEPred=-5.14D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 5.0454D+00 1.9451D-01 Trust test= 9.88D-01 RLast= 6.48D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00164 0.00300 0.00854 0.04918 0.06431 Eigenvalues --- 0.07001 0.07288 0.07466 0.12553 0.13570 Eigenvalues --- 0.14821 0.15617 0.16475 0.17745 0.18487 Eigenvalues --- 0.20557 0.21382 0.26861 0.31936 0.32625 Eigenvalues --- 0.33641 0.34028 0.34481 0.34875 0.35601 Eigenvalues --- 0.36420 0.37991 0.42941 0.865971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.37424342D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01763 -0.01763 Iteration 1 RMS(Cart)= 0.00037713 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73722 0.00003 -0.00000 0.00014 0.00014 2.73736 R2 2.06866 -0.00001 -0.00000 -0.00003 -0.00003 2.06863 R3 2.06007 0.00000 0.00000 -0.00001 -0.00001 2.06005 R4 2.06865 -0.00000 0.00000 -0.00001 -0.00001 2.06864 R5 2.56872 -0.00008 0.00002 -0.00019 -0.00017 2.56855 R6 2.74413 -0.00002 0.00002 -0.00015 -0.00013 2.74400 R7 2.29805 0.00000 -0.00001 0.00003 0.00003 2.29808 R8 2.08782 0.00000 -0.00000 0.00001 0.00000 2.08783 R9 2.06792 -0.00003 -0.00000 -0.00010 -0.00010 2.06781 R10 2.06777 0.00000 0.00000 0.00001 0.00001 2.06778 R11 2.05486 0.00002 -0.00000 0.00008 0.00007 2.05493 A1 1.93691 -0.00001 -0.00002 -0.00006 -0.00008 1.93683 A2 1.91435 -0.00000 0.00001 -0.00009 -0.00008 1.91427 A3 1.93679 0.00001 0.00002 0.00009 0.00012 1.93690 A4 1.89282 -0.00000 -0.00001 -0.00002 -0.00002 1.89280 A5 1.88905 0.00000 -0.00000 0.00006 0.00006 1.88910 A6 1.89276 -0.00000 0.00000 0.00001 0.00001 1.89277 A7 2.12407 -0.00007 0.00001 -0.00037 -0.00036 2.12370 A8 2.05605 0.00008 -0.00000 0.00032 0.00031 2.05637 A9 2.10307 -0.00001 -0.00001 0.00005 0.00005 2.10311 A10 2.19489 -0.00002 -0.00001 -0.00002 -0.00003 2.19486 A11 1.95611 -0.00000 0.00000 -0.00005 -0.00004 1.95607 A12 2.13218 0.00002 0.00000 0.00007 0.00007 2.13226 A13 1.92975 -0.00005 -0.00001 -0.00024 -0.00026 1.92949 A14 1.92942 0.00000 0.00002 -0.00000 0.00001 1.92943 A15 1.89206 0.00006 -0.00001 0.00035 0.00034 1.89241 A16 1.89321 0.00003 -0.00001 0.00017 0.00017 1.89338 A17 1.90940 0.00000 0.00001 0.00004 0.00005 1.90945 A18 1.90992 -0.00004 0.00001 -0.00033 -0.00033 1.90960 D1 -2.09140 0.00001 -0.00035 0.00037 0.00002 -2.09137 D2 1.05021 0.00001 -0.00014 0.00035 0.00021 1.05042 D3 -0.00029 -0.00000 -0.00036 0.00025 -0.00011 -0.00040 D4 3.14131 -0.00000 -0.00015 0.00024 0.00008 3.14139 D5 2.09065 0.00000 -0.00034 0.00027 -0.00007 2.09058 D6 -1.05093 0.00000 -0.00013 0.00025 0.00012 -1.05081 D7 -3.14159 -0.00000 0.00000 0.00000 -0.00000 -3.14159 D8 -0.00009 0.00000 0.00007 0.00011 0.00018 0.00009 D9 -0.00001 -0.00000 -0.00021 0.00002 -0.00020 -0.00021 D10 3.14149 0.00000 -0.00014 0.00013 -0.00002 3.14147 D11 -1.04987 0.00000 0.00025 0.00025 0.00050 -1.04937 D12 1.04690 0.00001 0.00024 0.00031 0.00055 1.04746 D13 3.14033 -0.00001 0.00025 0.00012 0.00038 3.14071 D14 2.09174 0.00000 0.00046 0.00023 0.00069 2.09242 D15 -2.09468 0.00000 0.00045 0.00029 0.00074 -2.09394 D16 -0.00125 -0.00001 0.00046 0.00010 0.00056 -0.00068 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-6.875164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4485 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3593 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.4521 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2161 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1048 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0943 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0942 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9769 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6842 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.9697 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.4507 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.2343 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.4472 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 117.8032 -DE/DX = 0.0001 ! ! A9 A(3,2,9) 120.4968 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.758 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.077 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1649 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.5664 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.5474 -DE/DX = 0.0 ! ! A15 A(2,9,12) 108.4073 -DE/DX = 0.0001 ! ! A16 A(10,9,11) 108.473 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4005 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4305 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -119.8283 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 60.1724 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -0.0168 -DE/DX = 0.0 ! ! D4 D(6,1,2,9) 179.9839 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 119.7856 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) -60.2136 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9999 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -0.0052 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) -0.0006 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 179.994 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -60.1531 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 59.9832 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) 179.9277 -DE/DX = 0.0 ! ! D14 D(3,2,9,10) 119.8476 -DE/DX = 0.0 ! ! D15 D(3,2,9,11) -120.0161 -DE/DX = 0.0 ! ! D16 D(3,2,9,12) -0.0716 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01275835 RMS(Int)= 0.01029343 Iteration 2 RMS(Cart)= 0.00029260 RMS(Int)= 0.01028940 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.01028940 Iteration 1 RMS(Cart)= 0.00554557 RMS(Int)= 0.00447206 Iteration 2 RMS(Cart)= 0.00241237 RMS(Int)= 0.00499123 Iteration 3 RMS(Cart)= 0.00104923 RMS(Int)= 0.00548772 Iteration 4 RMS(Cart)= 0.00045633 RMS(Int)= 0.00574084 Iteration 5 RMS(Cart)= 0.00019846 RMS(Int)= 0.00585688 Iteration 6 RMS(Cart)= 0.00008631 RMS(Int)= 0.00590839 Iteration 7 RMS(Cart)= 0.00003754 RMS(Int)= 0.00593098 Iteration 8 RMS(Cart)= 0.00001633 RMS(Int)= 0.00594084 Iteration 9 RMS(Cart)= 0.00000710 RMS(Int)= 0.00594513 Iteration 10 RMS(Cart)= 0.00000309 RMS(Int)= 0.00594700 Iteration 11 RMS(Cart)= 0.00000134 RMS(Int)= 0.00594782 Iteration 12 RMS(Cart)= 0.00000058 RMS(Int)= 0.00594817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125510 -0.284319 0.027904 2 7 0 0.008442 0.014156 1.439038 3 6 0 1.213804 -0.025250 2.065954 4 8 0 1.396774 0.110036 3.260796 5 1 0 -0.545283 0.568630 -0.514859 6 1 0 0.853471 -0.513384 -0.393424 7 1 0 -0.780898 -1.146851 -0.129720 8 1 0 2.032258 -0.291485 1.373203 9 6 0 -1.198608 0.331168 2.181353 10 1 0 -1.680633 1.222484 1.768335 11 1 0 -1.908212 -0.500429 2.133930 12 1 0 -0.926293 0.515244 3.217911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.448561 0.000000 3 C 2.452453 1.359219 0.000000 4 O 3.595060 2.292479 1.216317 0.000000 5 H 1.094680 2.105176 3.179257 4.270534 0.000000 6 H 1.090134 2.085735 2.533112 3.746619 1.772572 7 H 1.094688 2.105231 3.171405 4.221092 1.773900 8 H 2.542802 2.047824 1.104831 2.031764 3.308820 9 C 2.483487 1.452066 2.441328 2.819593 2.784382 10 H 2.778122 2.102728 3.165941 3.596583 2.632398 11 H 2.767684 2.102673 3.158702 3.544775 3.164893 12 H 3.384775 2.071040 2.489810 2.358532 3.752545 6 7 8 9 10 6 H 0.000000 7 H 1.772563 0.000000 8 H 2.135357 3.302162 0.000000 9 C 3.399084 2.774902 3.388111 0.000000 10 H 3.756078 3.166368 4.029117 1.094246 0.000000 11 H 3.743605 2.610136 4.018665 1.094231 1.775916 12 H 4.155403 3.740365 3.578656 1.087424 1.780586 11 12 11 H 0.000000 12 H 1.780666 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9111632 4.1932662 2.9590540 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5925284638 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.51D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.007111 0.023690 -0.000020 Rot= 0.999983 -0.004457 0.001286 0.003541 Ang= -0.67 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594792813 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316050 0.001742205 -0.000385389 2 7 0.000021939 0.002541694 -0.000570813 3 6 -0.001702981 -0.012116378 0.002132392 4 8 0.000835631 0.005391978 -0.000835456 5 1 -0.000115016 -0.000145829 -0.000268069 6 1 0.000000001 -0.000007360 -0.000013880 7 1 0.000093768 -0.000042015 0.000324353 8 1 0.000597702 0.003135615 -0.000555175 9 6 0.000022541 -0.000158868 0.000076064 10 1 0.000001428 -0.000089005 -0.000172955 11 1 -0.000016336 -0.000008639 0.000216301 12 1 -0.000054729 -0.000243398 0.000052626 ------------------------------------------------------------------- Cartesian Forces: Max 0.012116378 RMS 0.002390346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005239239 RMS 0.001284845 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00164 0.00300 0.00852 0.04950 0.06430 Eigenvalues --- 0.07001 0.07288 0.07466 0.12553 0.13567 Eigenvalues --- 0.14818 0.15623 0.16497 0.17748 0.18489 Eigenvalues --- 0.20433 0.21458 0.26900 0.31932 0.32634 Eigenvalues --- 0.33642 0.34027 0.34480 0.34877 0.35601 Eigenvalues --- 0.36425 0.37968 0.42937 0.865991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.05622539D-04 EMin= 1.63897866D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02211687 RMS(Int)= 0.00065332 Iteration 2 RMS(Cart)= 0.00068110 RMS(Int)= 0.00041011 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00041011 Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000704 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73738 -0.00001 0.00000 0.00040 0.00040 2.73778 R2 2.06864 0.00006 0.00000 -0.00098 -0.00098 2.06766 R3 2.06005 0.00001 0.00000 -0.00002 -0.00002 2.06003 R4 2.06866 -0.00007 0.00000 0.00075 0.00075 2.06941 R5 2.56855 0.00021 0.00000 -0.00108 -0.00108 2.56747 R6 2.74401 0.00002 0.00000 -0.00082 -0.00082 2.74318 R7 2.29851 -0.00010 0.00000 -0.00014 -0.00014 2.29837 R8 2.08783 0.00004 0.00000 0.00014 0.00014 2.08797 R9 2.06783 -0.00001 0.00000 -0.00142 -0.00142 2.06640 R10 2.06780 0.00001 0.00000 0.00110 0.00110 2.06889 R11 2.05493 -0.00000 0.00000 0.00034 0.00034 2.05528 A1 1.93684 0.00057 0.00000 -0.00121 -0.00121 1.93563 A2 1.91427 0.00002 0.00000 -0.00048 -0.00048 1.91379 A3 1.93690 -0.00059 0.00000 0.00108 0.00108 1.93798 A4 1.89279 -0.00011 0.00000 -0.00031 -0.00031 1.89248 A5 1.88910 0.00001 0.00000 0.00045 0.00045 1.88955 A6 1.89277 0.00010 0.00000 0.00049 0.00049 1.89326 A7 2.12392 -0.00004 0.00000 -0.00188 -0.00292 2.12100 A8 2.05570 0.00012 0.00000 0.00100 -0.00005 2.05564 A9 2.10332 -0.00007 0.00000 -0.00088 -0.00193 2.10139 A10 2.19354 0.00058 0.00000 0.00283 0.00164 2.19518 A11 1.95490 0.00024 0.00000 0.00188 0.00069 1.95558 A12 2.13095 -0.00014 0.00000 0.00267 0.00147 2.13242 A13 1.92949 -0.00014 0.00000 -0.00425 -0.00425 1.92525 A14 1.92943 0.00015 0.00000 0.00344 0.00344 1.93287 A15 1.89240 0.00003 0.00000 0.00135 0.00135 1.89375 A16 1.89338 -0.00000 0.00000 0.00082 0.00082 1.89420 A17 1.90945 0.00019 0.00000 0.00317 0.00317 1.91262 A18 1.90960 -0.00022 0.00000 -0.00455 -0.00455 1.90504 D1 -2.10320 -0.00007 0.00000 -0.08267 -0.08267 -2.18587 D2 1.06226 -0.00024 0.00000 0.00200 0.00199 1.06425 D3 -0.01224 0.00017 0.00000 -0.08413 -0.08412 -0.09636 D4 -3.12996 -0.00000 0.00000 0.00054 0.00053 -3.12943 D5 2.07875 -0.00006 0.00000 -0.08315 -0.08314 1.99560 D6 -1.03898 -0.00024 0.00000 0.00152 0.00151 -1.03747 D7 -3.03687 -0.00524 0.00000 0.00000 0.00000 -3.03687 D8 0.01227 0.00305 0.00000 0.08965 0.08960 0.10187 D9 0.08021 -0.00506 0.00000 -0.08692 -0.08682 -0.00662 D10 3.12935 0.00323 0.00000 0.00273 0.00278 3.13213 D11 -1.06106 0.00016 0.00000 0.00067 0.00065 -1.06040 D12 1.03577 0.00017 0.00000 0.00117 0.00115 1.03692 D13 3.12902 0.00000 0.00000 -0.00150 -0.00152 3.12750 D14 2.10411 -0.00001 0.00000 0.08431 0.08433 2.18844 D15 -2.08225 -0.00001 0.00000 0.08481 0.08483 -1.99742 D16 0.01100 -0.00017 0.00000 0.08213 0.08216 0.09316 Item Value Threshold Converged? Maximum Force 0.003660 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.062892 0.001800 NO RMS Displacement 0.022161 0.001200 NO Predicted change in Energy=-3.740628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124385 -0.276973 0.026390 2 7 0 0.012181 0.041273 1.433161 3 6 0 1.207486 -0.058531 2.071291 4 8 0 1.390841 0.088342 3.264631 5 1 0 -0.564908 0.560839 -0.522422 6 1 0 0.856850 -0.489396 -0.398372 7 1 0 -0.762489 -1.155167 -0.117858 8 1 0 2.030806 -0.298478 1.374598 9 6 0 -1.196441 0.339766 2.179730 10 1 0 -1.697864 1.214382 1.756236 11 1 0 -1.889700 -0.507063 2.150030 12 1 0 -0.923063 0.541005 3.213004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.448770 0.000000 3 C 2.450146 1.358648 0.000000 4 O 3.593824 2.292858 1.216245 0.000000 5 H 1.094159 2.104111 3.201928 4.288354 0.000000 6 H 1.090123 2.085567 2.531368 3.746534 1.771942 7 H 1.095084 2.106477 3.142576 4.198140 1.774088 8 H 2.542238 2.047854 1.104904 2.032587 3.327889 9 C 2.483253 1.451630 2.439111 2.816780 2.783762 10 H 2.773508 2.098766 3.187574 3.617088 2.627354 11 H 2.771123 2.105166 3.130486 3.515507 3.168199 12 H 3.385481 2.071775 2.490420 2.358329 3.752609 6 7 8 9 10 6 H 0.000000 7 H 1.773189 0.000000 8 H 2.134957 3.280829 0.000000 9 C 3.398547 2.775257 3.386845 0.000000 10 H 3.751234 3.162581 4.041952 1.093493 0.000000 11 H 3.746759 2.614184 4.001896 1.094810 1.776302 12 H 4.155941 3.741313 3.579080 1.087606 1.782114 11 12 11 H 0.000000 12 H 1.778411 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9143056 4.1974434 2.9618581 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6386209622 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.54D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.006088 0.013806 -0.000911 Rot= 0.999989 -0.002217 0.001223 0.004044 Ang= -0.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595158312 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147624 0.001034021 -0.000246303 2 7 -0.000345597 -0.000791538 -0.000080631 3 6 0.000439869 -0.001666028 0.000685536 4 8 0.000199874 0.001314443 -0.000433438 5 1 -0.000060856 -0.000003849 -0.000024822 6 1 -0.000010116 0.000010777 -0.000048578 7 1 0.000016087 -0.000005793 0.000011832 8 1 0.000059947 0.000024419 0.000104184 9 6 -0.000336038 -0.000112871 0.000276001 10 1 -0.000179440 0.000075256 0.000007169 11 1 -0.000014423 0.000049325 -0.000061333 12 1 0.000083068 0.000071839 -0.000189617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666028 RMS 0.000459932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001426146 RMS 0.000325580 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.65D-04 DEPred=-3.74D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D+00 7.1973D-01 Trust test= 9.77D-01 RLast= 2.40D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00301 0.00862 0.04924 0.06431 Eigenvalues --- 0.07002 0.07290 0.07462 0.12549 0.13551 Eigenvalues --- 0.14803 0.15584 0.16575 0.17771 0.18515 Eigenvalues --- 0.19943 0.21749 0.27068 0.31917 0.32665 Eigenvalues --- 0.33645 0.34027 0.34477 0.34883 0.35602 Eigenvalues --- 0.36445 0.37882 0.42960 0.866051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.12221217D-06 EMin= 1.64905227D-03 Quartic linear search produced a step of 0.03752. Iteration 1 RMS(Cart)= 0.01010493 RMS(Int)= 0.00006720 Iteration 2 RMS(Cart)= 0.00006781 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001698 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73778 0.00006 0.00001 -0.00002 -0.00000 2.73778 R2 2.06766 0.00003 -0.00004 0.00001 -0.00003 2.06763 R3 2.06003 0.00001 -0.00000 0.00008 0.00008 2.06012 R4 2.06941 -0.00001 0.00003 0.00012 0.00015 2.06956 R5 2.56747 0.00081 -0.00004 0.00207 0.00203 2.56951 R6 2.74318 0.00041 -0.00003 0.00143 0.00140 2.74459 R7 2.29837 -0.00024 -0.00001 -0.00049 -0.00049 2.29788 R8 2.08797 -0.00003 0.00001 -0.00014 -0.00014 2.08783 R9 2.06640 0.00014 -0.00005 0.00030 0.00025 2.06665 R10 2.06889 -0.00003 0.00004 0.00006 0.00010 2.06899 R11 2.05528 -0.00015 0.00001 -0.00049 -0.00047 2.05480 A1 1.93563 0.00002 -0.00005 -0.00072 -0.00076 1.93487 A2 1.91379 0.00007 -0.00002 0.00068 0.00066 1.91445 A3 1.93798 -0.00004 0.00004 0.00045 0.00049 1.93847 A4 1.89248 -0.00002 -0.00001 -0.00014 -0.00015 1.89234 A5 1.88955 -0.00002 0.00002 -0.00029 -0.00027 1.88928 A6 1.89326 -0.00002 0.00002 -0.00000 0.00002 1.89328 A7 2.12100 0.00018 -0.00011 0.00103 0.00088 2.12187 A8 2.05564 -0.00017 -0.00000 -0.00116 -0.00121 2.05443 A9 2.10139 0.00001 -0.00007 -0.00026 -0.00038 2.10101 A10 2.19518 -0.00005 0.00006 -0.00032 -0.00031 2.19487 A11 1.95558 0.00015 0.00003 0.00059 0.00057 1.95616 A12 2.13242 -0.00009 0.00006 -0.00027 -0.00026 2.13216 A13 1.92525 0.00019 -0.00016 0.00022 0.00006 1.92531 A14 1.93287 0.00001 0.00013 0.00065 0.00078 1.93366 A15 1.89375 -0.00018 0.00005 -0.00134 -0.00129 1.89246 A16 1.89420 -0.00010 0.00003 -0.00074 -0.00071 1.89349 A17 1.91262 -0.00003 0.00012 0.00018 0.00029 1.91291 A18 1.90504 0.00012 -0.00017 0.00105 0.00088 1.90592 D1 -2.18587 0.00009 -0.00310 -0.01162 -0.01472 -2.20059 D2 1.06425 -0.00020 0.00007 -0.00753 -0.00746 1.05679 D3 -0.09636 0.00012 -0.00316 -0.01180 -0.01496 -0.11132 D4 -3.12943 -0.00016 0.00002 -0.00772 -0.00770 -3.13712 D5 1.99560 0.00013 -0.00312 -0.01108 -0.01420 1.98140 D6 -1.03747 -0.00016 0.00006 -0.00699 -0.00694 -1.04440 D7 -3.03687 -0.00143 0.00000 0.00000 0.00000 -3.03687 D8 0.10187 -0.00012 0.00336 -0.00045 0.00292 0.10479 D9 -0.00662 -0.00114 -0.00326 -0.00425 -0.00750 -0.01412 D10 3.13213 0.00016 0.00010 -0.00469 -0.00459 3.12754 D11 -1.06040 0.00016 0.00002 0.01669 0.01672 -1.04369 D12 1.03692 0.00016 0.00004 0.01634 0.01638 1.05330 D13 3.12750 0.00020 -0.00006 0.01718 0.01712 -3.13856 D14 2.18844 -0.00013 0.00316 0.02065 0.02381 2.21225 D15 -1.99742 -0.00013 0.00318 0.02029 0.02347 -1.97395 D16 0.09316 -0.00009 0.00308 0.02113 0.02421 0.11737 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.033129 0.001800 NO RMS Displacement 0.010105 0.001200 NO Predicted change in Energy=-5.050555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124237 -0.273649 0.025598 2 7 0 0.013279 0.043306 1.432566 3 6 0 1.207661 -0.064965 2.073332 4 8 0 1.389508 0.080626 3.266795 5 1 0 -0.571979 0.562320 -0.520140 6 1 0 0.857268 -0.478316 -0.402449 7 1 0 -0.756840 -1.155826 -0.119192 8 1 0 2.031374 -0.307720 1.378194 9 6 0 -1.196395 0.341213 2.179109 10 1 0 -1.706757 1.205887 1.745655 11 1 0 -1.883047 -0.511411 2.162765 12 1 0 -0.920519 0.558536 3.208188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.448769 0.000000 3 C 2.451676 1.359724 0.000000 4 O 3.594759 2.293424 1.215986 0.000000 5 H 1.094142 2.103560 3.207289 4.291893 0.000000 6 H 1.090167 2.086070 2.534388 3.749540 1.771870 7 H 1.095165 2.106883 3.139490 4.195299 1.773967 8 H 2.545060 2.049117 1.104830 2.032147 3.337378 9 C 2.482980 1.452373 2.440421 2.817421 2.779340 10 H 2.766224 2.099558 3.196290 3.628627 2.614522 11 H 2.778026 2.106408 3.124066 3.504142 3.173291 12 H 3.384594 2.071298 2.491145 2.359673 3.744586 6 7 8 9 10 6 H 0.000000 7 H 1.773301 0.000000 8 H 2.139700 3.276520 0.000000 9 C 3.399059 2.777863 3.388373 0.000000 10 H 3.745012 3.155580 4.049649 1.093624 0.000000 11 H 3.753764 2.625060 3.997466 1.094863 1.775999 12 H 4.155994 3.746636 3.579518 1.087355 1.782200 11 12 11 H 0.000000 12 H 1.778807 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9141758 4.1942672 2.9602913 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5984370974 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.55D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.002267 0.003597 0.000372 Rot= 0.999999 -0.000808 0.000364 0.000950 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595163022 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230158 0.000884551 -0.000238522 2 7 -0.000203168 -0.000753278 0.000320554 3 6 -0.000250990 -0.001250356 0.000057072 4 8 0.000160852 0.001155863 -0.000166370 5 1 0.000004743 -0.000004110 0.000013064 6 1 -0.000001684 -0.000005274 0.000003224 7 1 0.000002745 -0.000010266 -0.000017248 8 1 -0.000008493 -0.000004566 -0.000017143 9 6 0.000049348 -0.000036477 0.000005318 10 1 0.000036250 -0.000001494 0.000002826 11 1 0.000019255 0.000006638 0.000005244 12 1 -0.000039015 0.000018768 0.000031982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250356 RMS 0.000358720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001246181 RMS 0.000248861 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 32 out of 61 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 DE= -4.71D-06 DEPred=-5.05D-06 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 5.0454D+00 1.7623D-01 Trust test= 9.33D-01 RLast= 5.87D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00162 0.00295 0.00855 0.04924 0.06430 Eigenvalues --- 0.06997 0.07296 0.07462 0.12555 0.13595 Eigenvalues --- 0.14825 0.15915 0.16783 0.17782 0.18502 Eigenvalues --- 0.19943 0.22208 0.27029 0.31915 0.32638 Eigenvalues --- 0.33675 0.34026 0.34491 0.34894 0.35601 Eigenvalues --- 0.36387 0.37838 0.45207 0.865901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.67602760D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00402 -0.00402 Iteration 1 RMS(Cart)= 0.00038239 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73778 0.00002 -0.00000 0.00009 0.00009 2.73787 R2 2.06763 -0.00001 -0.00000 -0.00004 -0.00004 2.06759 R3 2.06012 -0.00000 0.00000 -0.00002 -0.00002 2.06009 R4 2.06956 0.00001 0.00000 0.00003 0.00003 2.06959 R5 2.56951 -0.00014 0.00001 -0.00030 -0.00029 2.56922 R6 2.74459 -0.00003 0.00001 -0.00014 -0.00014 2.74445 R7 2.29788 -0.00000 -0.00000 0.00004 0.00004 2.29792 R8 2.08783 0.00001 -0.00000 0.00001 0.00001 2.08784 R9 2.06665 -0.00002 0.00000 -0.00005 -0.00005 2.06660 R10 2.06899 -0.00002 0.00000 -0.00005 -0.00005 2.06895 R11 2.05480 0.00002 -0.00000 0.00006 0.00006 2.05486 A1 1.93487 -0.00002 -0.00000 -0.00014 -0.00014 1.93473 A2 1.91445 -0.00001 0.00000 -0.00010 -0.00010 1.91435 A3 1.93847 0.00003 0.00000 0.00025 0.00025 1.93872 A4 1.89234 0.00001 -0.00000 0.00003 0.00003 1.89236 A5 1.88928 -0.00000 -0.00000 0.00002 0.00002 1.88930 A6 1.89328 -0.00001 0.00000 -0.00006 -0.00006 1.89321 A7 2.12187 -0.00007 0.00000 -0.00029 -0.00029 2.12159 A8 2.05443 0.00013 -0.00000 0.00025 0.00024 2.05468 A9 2.10101 -0.00003 -0.00000 0.00001 0.00001 2.10102 A10 2.19487 -0.00004 -0.00000 -0.00011 -0.00011 2.19476 A11 1.95616 0.00000 0.00000 -0.00001 -0.00001 1.95615 A12 2.13216 0.00004 -0.00000 0.00012 0.00012 2.13227 A13 1.92531 -0.00005 0.00000 -0.00026 -0.00026 1.92505 A14 1.93366 -0.00001 0.00000 -0.00003 -0.00002 1.93363 A15 1.89246 0.00008 -0.00001 0.00043 0.00043 1.89289 A16 1.89349 0.00002 -0.00000 0.00012 0.00012 1.89361 A17 1.91291 -0.00002 0.00000 -0.00020 -0.00020 1.91271 A18 1.90592 -0.00002 0.00000 -0.00007 -0.00006 1.90586 D1 -2.20059 0.00014 -0.00006 -0.00057 -0.00062 -2.20122 D2 1.05679 -0.00014 -0.00003 -0.00026 -0.00029 1.05649 D3 -0.11132 0.00014 -0.00006 -0.00068 -0.00074 -0.11206 D4 -3.13712 -0.00014 -0.00003 -0.00038 -0.00041 -3.13753 D5 1.98140 0.00014 -0.00006 -0.00067 -0.00072 1.98068 D6 -1.04440 -0.00014 -0.00003 -0.00037 -0.00039 -1.04479 D7 -3.03687 -0.00125 0.00000 0.00000 0.00000 -3.03687 D8 0.10479 -0.00015 0.00001 0.00003 0.00004 0.10483 D9 -0.01412 -0.00095 -0.00003 -0.00030 -0.00032 -0.01444 D10 3.12754 0.00014 -0.00002 -0.00026 -0.00028 3.12726 D11 -1.04369 0.00013 0.00007 -0.00052 -0.00046 -1.04414 D12 1.05330 0.00013 0.00007 -0.00056 -0.00050 1.05281 D13 -3.13856 0.00014 0.00007 -0.00039 -0.00032 -3.13888 D14 2.21225 -0.00014 0.00010 -0.00021 -0.00011 2.21214 D15 -1.97395 -0.00014 0.00009 -0.00024 -0.00015 -1.97410 D16 0.11737 -0.00013 0.00010 -0.00007 0.00003 0.11740 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001081 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-8.182441D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4488 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3597 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.4524 -DE/DX = 0.0 ! ! R7 R(3,4) 1.216 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1048 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0936 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8596 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6899 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.0664 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.4228 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.2479 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.4767 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5745 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 117.7104 -DE/DX = 0.0001 ! ! A9 A(3,2,9) 120.3791 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.7568 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.0795 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1636 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.3122 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.7903 -DE/DX = 0.0 ! ! A15 A(2,9,12) 108.4301 -DE/DX = 0.0001 ! ! A16 A(10,9,11) 108.4892 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6019 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2014 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -126.0847 -DE/DX = 0.0001 ! ! D2 D(5,1,2,9) 60.5496 -DE/DX = -0.0001 ! ! D3 D(6,1,2,3) -6.3782 -DE/DX = 0.0001 ! ! D4 D(6,1,2,9) -179.7439 -DE/DX = -0.0001 ! ! D5 D(7,1,2,3) 113.526 -DE/DX = 0.0001 ! ! D6 D(7,1,2,9) -59.8397 -DE/DX = -0.0001 ! ! D7 D(1,2,3,4) -174.0 -DE/DX = -0.0012 ! ! D8 D(1,2,3,8) 6.004 -DE/DX = -0.0002 ! ! D9 D(9,2,3,4) -0.809 -DE/DX = -0.001 ! ! D10 D(9,2,3,8) 179.195 -DE/DX = 0.0001 ! ! D11 D(1,2,9,10) -59.7988 -DE/DX = 0.0001 ! ! D12 D(1,2,9,11) 60.3497 -DE/DX = 0.0001 ! ! D13 D(1,2,9,12) -179.8264 -DE/DX = 0.0001 ! ! D14 D(3,2,9,10) 126.7526 -DE/DX = -0.0001 ! ! D15 D(3,2,9,11) -113.099 -DE/DX = -0.0001 ! ! D16 D(3,2,9,12) 6.725 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01281809 RMS(Int)= 0.01028189 Iteration 2 RMS(Cart)= 0.00029231 RMS(Int)= 0.01027785 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.01027785 Iteration 1 RMS(Cart)= 0.00556111 RMS(Int)= 0.00445428 Iteration 2 RMS(Cart)= 0.00241313 RMS(Int)= 0.00497075 Iteration 3 RMS(Cart)= 0.00104640 RMS(Int)= 0.00546326 Iteration 4 RMS(Cart)= 0.00045362 RMS(Int)= 0.00571346 Iteration 5 RMS(Cart)= 0.00019663 RMS(Int)= 0.00582775 Iteration 6 RMS(Cart)= 0.00008523 RMS(Int)= 0.00587830 Iteration 7 RMS(Cart)= 0.00003694 RMS(Int)= 0.00590039 Iteration 8 RMS(Cart)= 0.00001601 RMS(Int)= 0.00591001 Iteration 9 RMS(Cart)= 0.00000694 RMS(Int)= 0.00591418 Iteration 10 RMS(Cart)= 0.00000301 RMS(Int)= 0.00591599 Iteration 11 RMS(Cart)= 0.00000130 RMS(Int)= 0.00591677 Iteration 12 RMS(Cart)= 0.00000057 RMS(Int)= 0.00591711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125207 -0.274585 0.028340 2 7 0 0.018191 0.062777 1.430027 3 6 0 1.212762 -0.042492 2.070616 4 8 0 1.380329 0.019199 3.273665 5 1 0 -0.580899 0.551126 -0.526334 6 1 0 0.855164 -0.479319 -0.402234 7 1 0 -0.753258 -1.162447 -0.100886 8 1 0 2.035319 -0.288329 1.375183 9 6 0 -1.194790 0.348436 2.175855 10 1 0 -1.715475 1.205440 1.739505 11 1 0 -1.871047 -0.512483 2.162435 12 1 0 -0.921775 0.572676 3.204250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.448828 0.000000 3 C 2.452534 1.359572 0.000000 4 O 3.589580 2.292667 1.216229 0.000000 5 H 1.094128 2.103507 3.211503 4.309218 0.000000 6 H 1.090155 2.086042 2.536470 3.746539 1.771862 7 H 1.095192 2.107131 3.136073 4.163662 1.773991 8 H 2.545987 2.048192 1.104836 2.031704 3.341414 9 C 2.478707 1.452303 2.441354 2.818656 2.778448 10 H 2.765414 2.099298 3.200241 3.653057 2.617139 11 H 2.767474 2.106316 3.120770 3.476919 3.166263 12 H 3.382126 2.071570 2.493955 2.368721 3.746187 6 7 8 9 10 6 H 0.000000 7 H 1.773273 0.000000 8 H 2.142068 3.273992 0.000000 9 C 3.396180 2.767900 3.388237 0.000000 10 H 3.746151 3.149570 4.053706 1.093604 0.000000 11 H 3.743108 2.606631 3.991204 1.094845 1.776043 12 H 4.155832 3.736706 3.582070 1.087389 1.782085 11 12 11 H 0.000000 12 H 1.778782 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9093422 4.1962602 2.9654842 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6244784289 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.57D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.007407 0.023501 -0.000272 Rot= 0.999983 -0.004432 0.001201 0.003506 Ang= -0.66 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594447606 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001069043 0.002505145 -0.000758040 2 7 -0.000894645 0.001850238 -0.000385003 3 6 -0.002227433 -0.013425566 0.001385708 4 8 0.001139517 0.006542013 -0.000598156 5 1 -0.000093876 -0.000129179 -0.000223398 6 1 0.000021263 -0.000031735 -0.000091916 7 1 0.000114570 -0.000046482 0.000357794 8 1 0.000663803 0.003145012 -0.000378895 9 6 0.000321260 -0.000130295 0.000527299 10 1 0.000031729 -0.000067554 -0.000150062 11 1 0.000014016 -0.000013549 0.000216695 12 1 -0.000159247 -0.000198048 0.000097973 ------------------------------------------------------------------- Cartesian Forces: Max 0.013425566 RMS 0.002662490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006502829 RMS 0.001501013 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00162 0.00295 0.00856 0.04956 0.06429 Eigenvalues --- 0.06997 0.07295 0.07462 0.12556 0.13592 Eigenvalues --- 0.14822 0.15928 0.16790 0.17786 0.18500 Eigenvalues --- 0.19788 0.22277 0.27075 0.31911 0.32647 Eigenvalues --- 0.33677 0.34026 0.34490 0.34895 0.35601 Eigenvalues --- 0.36391 0.37810 0.45193 0.865911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.09278317D-04 EMin= 1.62417828D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02288991 RMS(Int)= 0.00068471 Iteration 2 RMS(Cart)= 0.00072161 RMS(Int)= 0.00041387 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00041387 Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00001781 Iteration 2 RMS(Cart)= 0.00000973 RMS(Int)= 0.00001988 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00002184 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00002282 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00002327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73789 0.00005 0.00000 0.00099 0.00099 2.73887 R2 2.06760 0.00006 0.00000 -0.00104 -0.00104 2.06657 R3 2.06009 0.00006 0.00000 0.00007 0.00007 2.06016 R4 2.06961 -0.00007 0.00000 0.00078 0.00078 2.07039 R5 2.56922 0.00011 0.00000 0.00053 0.00053 2.56975 R6 2.74446 0.00010 0.00000 0.00045 0.00045 2.74490 R7 2.29834 -0.00010 0.00000 -0.00055 -0.00055 2.29779 R8 2.08784 0.00003 0.00000 0.00015 0.00015 2.08798 R9 2.06661 -0.00001 0.00000 -0.00111 -0.00111 2.06550 R10 2.06896 -0.00000 0.00000 0.00087 0.00087 2.06983 R11 2.05487 0.00001 0.00000 -0.00000 -0.00000 2.05486 A1 1.93473 0.00049 0.00000 -0.00158 -0.00158 1.93316 A2 1.91435 0.00014 0.00000 -0.00013 -0.00013 1.91422 A3 1.93873 -0.00064 0.00000 0.00098 0.00098 1.93971 A4 1.89236 -0.00012 0.00000 -0.00015 -0.00015 1.89221 A5 1.88930 0.00006 0.00000 0.00062 0.00062 1.88992 A6 1.89321 0.00007 0.00000 0.00027 0.00027 1.89349 A7 2.12324 -0.00049 0.00000 -0.00631 -0.00736 2.11589 A8 2.04876 0.00117 0.00000 0.00228 0.00116 2.04992 A9 2.10262 -0.00062 0.00000 -0.00639 -0.00743 2.09519 A10 2.19345 0.00066 0.00000 0.00256 0.00139 2.19484 A11 1.95498 0.00022 0.00000 0.00218 0.00100 1.95598 A12 2.13097 -0.00011 0.00000 0.00256 0.00139 2.13236 A13 1.92505 -0.00018 0.00000 -0.00404 -0.00403 1.92102 A14 1.93363 0.00010 0.00000 0.00321 0.00322 1.93685 A15 1.89289 0.00022 0.00000 0.00173 0.00173 1.89462 A16 1.89361 0.00003 0.00000 0.00074 0.00075 1.89436 A17 1.91271 0.00010 0.00000 0.00183 0.00183 1.91455 A18 1.90586 -0.00027 0.00000 -0.00350 -0.00350 1.90236 D1 -2.21296 0.00004 0.00000 -0.08472 -0.08476 -2.29772 D2 1.06823 -0.00037 0.00000 0.00032 0.00037 1.06860 D3 -0.12381 0.00029 0.00000 -0.08597 -0.08602 -0.20983 D4 -3.12580 -0.00012 0.00000 -0.00093 -0.00089 -3.12669 D5 1.96893 0.00007 0.00000 -0.08510 -0.08514 1.88379 D6 -1.03306 -0.00035 0.00000 -0.00006 -0.00001 -1.03307 D7 -2.93216 -0.00650 0.00000 0.00000 -0.00000 -2.93216 D8 0.11721 0.00285 0.00000 0.08897 0.08881 0.20602 D9 0.06559 -0.00594 0.00000 -0.08695 -0.08664 -0.02105 D10 3.11495 0.00342 0.00000 0.00202 0.00218 3.11712 D11 -1.05573 0.00029 0.00000 0.00011 0.00007 -1.05566 D12 1.04122 0.00027 0.00000 0.00049 0.00044 1.04166 D13 3.13272 0.00014 0.00000 -0.00078 -0.00083 3.13189 D14 2.22373 -0.00013 0.00000 0.08410 0.08415 2.30788 D15 -1.96250 -0.00015 0.00000 0.08448 0.08452 -1.87799 D16 0.12900 -0.00028 0.00000 0.08320 0.08325 0.21225 Item Value Threshold Converged? Maximum Force 0.003627 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.063177 0.001800 NO RMS Displacement 0.023014 0.001200 NO Predicted change in Energy=-3.753186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123422 -0.267450 0.025896 2 7 0 0.021763 0.090075 1.422933 3 6 0 1.204011 -0.075924 2.074034 4 8 0 1.369383 -0.002317 3.276425 5 1 0 -0.601240 0.541567 -0.533658 6 1 0 0.858604 -0.453956 -0.409257 7 1 0 -0.731881 -1.171229 -0.089447 8 1 0 2.033670 -0.296409 1.378416 9 6 0 -1.191645 0.357202 2.175369 10 1 0 -1.731699 1.196827 1.730334 11 1 0 -1.850698 -0.517625 2.179951 12 1 0 -0.917530 0.599239 3.199425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449350 0.000000 3 C 2.448189 1.359853 0.000000 4 O 3.586740 2.293480 1.215940 0.000000 5 H 1.093580 2.102433 3.231143 4.323875 0.000000 6 H 1.090192 2.086431 2.535537 3.748216 1.771352 7 H 1.095602 2.108592 3.102906 4.136516 1.774277 8 H 2.546212 2.049176 1.104913 2.032290 3.361693 9 C 2.480227 1.452541 2.436603 2.810773 2.778740 10 H 2.763290 2.096193 3.218139 3.666750 2.613994 11 H 2.772369 2.109143 3.088295 3.440454 3.169654 12 H 3.384235 2.073027 2.494651 2.365961 3.746902 6 7 8 9 10 6 H 0.000000 7 H 1.773811 0.000000 8 H 2.145081 3.250878 0.000000 9 C 3.397321 2.770718 3.386000 0.000000 10 H 3.743341 3.149433 4.065907 1.093016 0.000000 11 H 3.748116 2.613259 3.972368 1.095306 1.776418 12 H 4.157698 3.739747 3.581597 1.087387 1.782754 11 12 11 H 0.000000 12 H 1.776940 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9064785 4.2060425 2.9713712 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6861697218 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.64D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.005423 0.013967 -0.002069 Rot= 0.999988 -0.002228 0.001393 0.004095 Ang= -0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594811222 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558850 0.001813913 -0.000633114 2 7 -0.000908466 -0.001526878 0.000564856 3 6 0.000124966 -0.002953571 0.000399162 4 8 0.000478634 0.002463165 -0.000389407 5 1 -0.000025377 0.000001517 -0.000023013 6 1 0.000002331 0.000021146 -0.000054804 7 1 0.000022691 0.000016121 0.000026757 8 1 0.000034231 0.000045796 0.000062826 9 6 -0.000233647 0.000108296 0.000145198 10 1 -0.000093537 0.000002079 -0.000022344 11 1 0.000013581 0.000001172 0.000000754 12 1 0.000025743 0.000007244 -0.000076871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953571 RMS 0.000798304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002679090 RMS 0.000542511 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.64D-04 DEPred=-3.75D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D+00 7.2596D-01 Trust test= 9.69D-01 RLast= 2.42D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00299 0.00882 0.04838 0.06422 Eigenvalues --- 0.06997 0.07298 0.07458 0.12553 0.13581 Eigenvalues --- 0.14806 0.15932 0.16812 0.17802 0.18477 Eigenvalues --- 0.19247 0.22528 0.27278 0.31894 0.32676 Eigenvalues --- 0.33688 0.34025 0.34489 0.34899 0.35600 Eigenvalues --- 0.36405 0.37713 0.45201 0.865971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.53605891D-06 EMin= 1.64185146D-03 Quartic linear search produced a step of 0.02604. Iteration 1 RMS(Cart)= 0.00900657 RMS(Int)= 0.00005792 Iteration 2 RMS(Cart)= 0.00005896 RMS(Int)= 0.00001115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001115 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73887 0.00015 0.00003 0.00051 0.00054 2.73941 R2 2.06657 0.00002 -0.00003 -0.00003 -0.00006 2.06651 R3 2.06016 0.00002 0.00000 0.00004 0.00004 2.06021 R4 2.07039 -0.00003 0.00002 0.00002 0.00004 2.07043 R5 2.56975 0.00064 0.00001 0.00154 0.00155 2.57130 R6 2.74490 0.00029 0.00001 0.00078 0.00079 2.74570 R7 2.29779 -0.00017 -0.00001 -0.00036 -0.00038 2.29742 R8 2.08798 -0.00002 0.00000 -0.00014 -0.00013 2.08785 R9 2.06550 0.00006 -0.00003 0.00002 -0.00001 2.06550 R10 2.06983 -0.00001 0.00002 0.00007 0.00010 2.06992 R11 2.05486 -0.00006 -0.00000 -0.00016 -0.00016 2.05471 A1 1.93316 0.00002 -0.00004 -0.00065 -0.00069 1.93246 A2 1.91422 0.00007 -0.00000 0.00042 0.00042 1.91464 A3 1.93971 -0.00005 0.00003 0.00041 0.00043 1.94014 A4 1.89221 -0.00004 -0.00000 -0.00020 -0.00020 1.89200 A5 1.88992 -0.00000 0.00002 -0.00001 0.00000 1.88993 A6 1.89349 -0.00000 0.00001 0.00003 0.00003 1.89352 A7 2.11589 -0.00010 -0.00019 -0.00030 -0.00052 2.11537 A8 2.04992 0.00019 0.00003 -0.00040 -0.00040 2.04952 A9 2.09519 0.00003 -0.00019 0.00054 0.00032 2.09551 A10 2.19484 0.00001 0.00004 -0.00004 -0.00004 2.19480 A11 1.95598 0.00007 0.00003 0.00013 0.00012 1.95611 A12 2.13236 -0.00007 0.00004 -0.00009 -0.00008 2.13228 A13 1.92102 0.00009 -0.00011 -0.00043 -0.00054 1.92048 A14 1.93685 -0.00002 0.00008 0.00044 0.00052 1.93737 A15 1.89462 -0.00007 0.00005 -0.00026 -0.00021 1.89441 A16 1.89436 -0.00004 0.00002 -0.00029 -0.00027 1.89409 A17 1.91455 0.00001 0.00005 0.00055 0.00060 1.91514 A18 1.90236 0.00003 -0.00009 0.00000 -0.00009 1.90227 D1 -2.29772 0.00027 -0.00221 -0.00735 -0.00956 -2.30728 D2 1.06860 -0.00033 0.00001 -0.00663 -0.00662 1.06198 D3 -0.20983 0.00028 -0.00224 -0.00774 -0.00998 -0.21981 D4 -3.12669 -0.00032 -0.00002 -0.00702 -0.00704 -3.13373 D5 1.88379 0.00029 -0.00222 -0.00717 -0.00939 1.87440 D6 -1.03307 -0.00031 -0.00000 -0.00645 -0.00645 -1.03952 D7 -2.93216 -0.00268 -0.00000 0.00000 -0.00000 -2.93216 D8 0.20602 -0.00027 0.00231 -0.00008 0.00222 0.20824 D9 -0.02105 -0.00204 -0.00226 -0.00086 -0.00311 -0.02416 D10 3.11712 0.00036 0.00006 -0.00095 -0.00089 3.11624 D11 -1.05566 0.00033 0.00000 0.01741 0.01741 -1.03825 D12 1.04166 0.00032 0.00001 0.01705 0.01706 1.05872 D13 3.13189 0.00030 -0.00002 0.01716 0.01714 -3.13416 D14 2.30788 -0.00025 0.00219 0.01824 0.02043 2.32831 D15 -1.87799 -0.00025 0.00220 0.01788 0.02008 -1.85790 D16 0.21225 -0.00027 0.00217 0.01799 0.02015 0.23240 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.031106 0.001800 NO RMS Displacement 0.009007 0.001200 NO Predicted change in Energy=-2.926106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123006 -0.264742 0.025349 2 7 0 0.022149 0.090641 1.423230 3 6 0 1.203932 -0.081547 2.075287 4 8 0 1.368767 -0.010216 3.277686 5 1 0 -0.605503 0.543474 -0.531279 6 1 0 0.859245 -0.445195 -0.411899 7 1 0 -0.727269 -1.171147 -0.091635 8 1 0 2.033528 -0.302593 1.379885 9 6 0 -1.191846 0.358452 2.175286 10 1 0 -1.738946 1.188053 1.720179 11 1 0 -1.844737 -0.520880 2.192989 12 1 0 -0.916998 0.615700 3.195342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449634 0.000000 3 C 2.448790 1.360675 0.000000 4 O 3.587181 2.294027 1.215740 0.000000 5 H 1.093550 2.102169 3.234021 4.325799 0.000000 6 H 1.090214 2.086996 2.537152 3.749914 1.771216 7 H 1.095622 2.109159 3.100373 4.134422 1.774271 8 H 2.546928 2.049916 1.104841 2.032005 3.366432 9 C 2.480528 1.452961 2.437899 2.812106 2.775523 10 H 2.755780 2.096174 3.224673 3.676895 2.601776 11 H 2.780041 2.109917 3.082410 3.429862 3.176506 12 H 3.384443 2.073177 2.497803 2.371344 3.740314 6 7 8 9 10 6 H 0.000000 7 H 1.773867 0.000000 8 H 2.147036 3.246807 0.000000 9 C 3.397993 2.773885 3.387135 0.000000 10 H 3.736824 3.141971 4.070551 1.093013 0.000000 11 H 3.755355 2.625088 3.968593 1.095357 1.776286 12 H 4.158452 3.746069 3.583957 1.087304 1.783057 11 12 11 H 0.000000 12 H 1.776858 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9015172 4.2041273 2.9699151 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6478630371 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.65D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.001477 0.002801 0.000439 Rot= 0.999999 -0.000768 0.000242 0.000872 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594814068 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546034 0.001770420 -0.000498106 2 7 -0.000577818 -0.001547501 0.000652258 3 6 -0.000422979 -0.002596810 -0.000001498 4 8 0.000399085 0.002362656 -0.000201033 5 1 0.000001654 -0.000000822 -0.000008356 6 1 0.000004266 0.000001718 -0.000001561 7 1 -0.000000987 0.000009365 0.000008253 8 1 0.000010718 -0.000001104 -0.000006081 9 6 0.000030593 0.000016728 0.000015512 10 1 0.000018758 -0.000000142 0.000009280 11 1 0.000006253 -0.000005853 0.000028136 12 1 -0.000015578 -0.000008656 0.000003196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596810 RMS 0.000736779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002554848 RMS 0.000505921 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 33 out of 61 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 DE= -2.85D-06 DEPred=-2.93D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 5.0454D+00 1.5151D-01 Trust test= 9.73D-01 RLast= 5.05D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00158 0.00301 0.00882 0.04829 0.06415 Eigenvalues --- 0.06990 0.07320 0.07457 0.12553 0.13575 Eigenvalues --- 0.14805 0.15864 0.16809 0.17800 0.18475 Eigenvalues --- 0.19443 0.22511 0.27207 0.31910 0.32558 Eigenvalues --- 0.33671 0.34018 0.34485 0.34894 0.35597 Eigenvalues --- 0.36303 0.37658 0.48222 0.866141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.40131553D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00585 -0.00585 Iteration 1 RMS(Cart)= 0.00039261 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73941 -0.00001 0.00000 -0.00007 -0.00007 2.73934 R2 2.06651 0.00000 -0.00000 0.00001 0.00001 2.06652 R3 2.06021 0.00000 0.00000 0.00002 0.00002 2.06023 R4 2.07043 -0.00001 0.00000 -0.00003 -0.00003 2.07039 R5 2.57130 -0.00008 0.00001 -0.00009 -0.00008 2.57122 R6 2.74570 -0.00000 0.00000 0.00003 0.00004 2.74574 R7 2.29742 -0.00001 -0.00000 0.00002 0.00002 2.29744 R8 2.08785 0.00001 -0.00000 0.00002 0.00002 2.08787 R9 2.06550 -0.00001 -0.00000 -0.00003 -0.00003 2.06547 R10 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 R11 2.05471 -0.00000 -0.00000 -0.00003 -0.00003 2.05468 A1 1.93246 0.00001 -0.00000 0.00010 0.00010 1.93256 A2 1.91464 -0.00000 0.00000 -0.00003 -0.00003 1.91462 A3 1.94014 -0.00001 0.00000 -0.00009 -0.00009 1.94005 A4 1.89200 -0.00000 -0.00000 -0.00001 -0.00001 1.89199 A5 1.88993 -0.00000 0.00000 0.00001 0.00001 1.88993 A6 1.89352 0.00001 0.00000 0.00003 0.00003 1.89355 A7 2.11537 -0.00003 -0.00000 0.00018 0.00018 2.11555 A8 2.04952 0.00032 -0.00000 0.00024 0.00024 2.04976 A9 2.09551 -0.00017 0.00000 -0.00041 -0.00041 2.09510 A10 2.19480 -0.00009 -0.00000 -0.00022 -0.00022 2.19458 A11 1.95611 0.00005 0.00000 0.00015 0.00016 1.95626 A12 2.13228 0.00004 -0.00000 0.00007 0.00007 2.13234 A13 1.92048 -0.00001 -0.00000 0.00005 0.00005 1.92053 A14 1.93737 0.00001 0.00000 0.00005 0.00005 1.93742 A15 1.89441 0.00001 -0.00000 -0.00002 -0.00003 1.89438 A16 1.89409 0.00001 -0.00000 0.00017 0.00016 1.89426 A17 1.91514 -0.00001 0.00000 -0.00007 -0.00006 1.91508 A18 1.90227 -0.00002 -0.00000 -0.00017 -0.00017 1.90210 D1 -2.30728 0.00028 -0.00006 0.00042 0.00037 -2.30692 D2 1.06198 -0.00027 -0.00004 0.00042 0.00038 1.06236 D3 -0.21981 0.00028 -0.00006 0.00045 0.00040 -0.21941 D4 -3.13373 -0.00027 -0.00004 0.00045 0.00041 -3.13332 D5 1.87440 0.00028 -0.00005 0.00041 0.00035 1.87475 D6 -1.03952 -0.00027 -0.00004 0.00041 0.00037 -1.03915 D7 -2.93216 -0.00255 -0.00000 0.00000 0.00000 -2.93215 D8 0.20824 -0.00031 0.00001 -0.00002 -0.00001 0.20824 D9 -0.02416 -0.00193 -0.00002 0.00009 0.00007 -0.02409 D10 3.11624 0.00032 -0.00001 0.00007 0.00006 3.11630 D11 -1.03825 0.00027 0.00010 0.00013 0.00023 -1.03802 D12 1.05872 0.00029 0.00010 0.00040 0.00050 1.05922 D13 -3.13416 0.00028 0.00010 0.00020 0.00030 -3.13386 D14 2.32831 -0.00029 0.00012 0.00005 0.00017 2.32847 D15 -1.85790 -0.00027 0.00012 0.00032 0.00043 -1.85747 D16 0.23240 -0.00028 0.00012 0.00011 0.00023 0.23263 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-5.843858D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4496 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3607 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.453 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2157 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1048 -DE/DX = 0.0 ! ! R9 R(9,10) 1.093 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0954 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7219 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7009 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1618 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.4038 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.2849 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.4906 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2016 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4289 -DE/DX = 0.0003 ! ! A9 A(3,2,9) 120.0638 -DE/DX = -0.0002 ! ! A10 A(2,3,4) 125.7529 -DE/DX = -0.0001 ! ! A11 A(2,3,8) 112.0767 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1704 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.0354 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.003 -DE/DX = 0.0 ! ! A15 A(2,9,12) 108.5416 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.5235 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7294 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.9922 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -132.1975 -DE/DX = 0.0003 ! ! D2 D(5,1,2,9) 60.8471 -DE/DX = -0.0003 ! ! D3 D(6,1,2,3) -12.594 -DE/DX = 0.0003 ! ! D4 D(6,1,2,9) -179.5494 -DE/DX = -0.0003 ! ! D5 D(7,1,2,3) 107.3953 -DE/DX = 0.0003 ! ! D6 D(7,1,2,9) -59.5601 -DE/DX = -0.0003 ! ! D7 D(1,2,3,4) -168.0002 -DE/DX = -0.0026 ! ! D8 D(1,2,3,8) 11.9315 -DE/DX = -0.0003 ! ! D9 D(9,2,3,4) -1.3843 -DE/DX = -0.0019 ! ! D10 D(9,2,3,8) 178.5474 -DE/DX = 0.0003 ! ! D11 D(1,2,9,10) -59.4872 -DE/DX = 0.0003 ! ! D12 D(1,2,9,11) 60.6604 -DE/DX = 0.0003 ! ! D13 D(1,2,9,12) -179.5739 -DE/DX = 0.0003 ! ! D14 D(3,2,9,10) 133.4023 -DE/DX = -0.0003 ! ! D15 D(3,2,9,11) -106.4501 -DE/DX = -0.0003 ! ! D16 D(3,2,9,12) 13.3156 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01298347 RMS(Int)= 0.01025358 Iteration 2 RMS(Cart)= 0.00029170 RMS(Int)= 0.01024952 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.01024952 Iteration 1 RMS(Cart)= 0.00560398 RMS(Int)= 0.00441530 Iteration 2 RMS(Cart)= 0.00241792 RMS(Int)= 0.00492631 Iteration 3 RMS(Cart)= 0.00104206 RMS(Int)= 0.00541049 Iteration 4 RMS(Cart)= 0.00044889 RMS(Int)= 0.00565474 Iteration 5 RMS(Cart)= 0.00019333 RMS(Int)= 0.00576554 Iteration 6 RMS(Cart)= 0.00008326 RMS(Int)= 0.00581423 Iteration 7 RMS(Cart)= 0.00003586 RMS(Int)= 0.00583537 Iteration 8 RMS(Cart)= 0.00001544 RMS(Int)= 0.00584450 Iteration 9 RMS(Cart)= 0.00000665 RMS(Int)= 0.00584844 Iteration 10 RMS(Cart)= 0.00000286 RMS(Int)= 0.00585014 Iteration 11 RMS(Cart)= 0.00000123 RMS(Int)= 0.00585087 Iteration 12 RMS(Cart)= 0.00000053 RMS(Int)= 0.00585119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124963 -0.265110 0.029688 2 7 0 0.028943 0.109787 1.421498 3 6 0 1.210806 -0.059021 2.074205 4 8 0 1.358706 -0.071262 3.281086 5 1 0 -0.614899 0.533449 -0.534353 6 1 0 0.854828 -0.447486 -0.412292 7 1 0 -0.726263 -1.175487 -0.070450 8 1 0 2.039716 -0.282801 1.378841 9 6 0 -1.189723 0.364999 2.170423 10 1 0 -1.746380 1.186047 1.711430 11 1 0 -1.831482 -0.522452 2.190331 12 1 0 -0.919975 0.629336 3.190015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449611 0.000000 3 C 2.450877 1.360633 0.000000 4 O 3.579168 2.293276 1.215972 0.000000 5 H 1.093561 2.102231 3.238640 4.338014 0.000000 6 H 1.090227 2.086966 2.541711 3.746529 1.771222 7 H 1.095616 2.109069 3.098108 4.098683 1.774280 8 H 2.550757 2.049184 1.104854 2.031517 3.372470 9 C 2.472549 1.452986 2.439588 2.813963 2.770308 10 H 2.750110 2.096227 3.229047 3.699487 2.598013 11 H 2.765287 2.109979 3.079572 3.401561 3.165265 12 H 3.379312 2.073169 2.501818 2.385690 3.738071 6 7 8 9 10 6 H 0.000000 7 H 1.773891 0.000000 8 H 2.153889 3.247764 0.000000 9 C 3.392748 2.758515 3.387555 0.000000 10 H 3.734288 3.129309 4.074635 1.093005 0.000000 11 H 3.741060 2.599826 3.962590 1.095363 1.776389 12 H 4.157654 3.731694 3.587774 1.087293 1.782999 11 12 11 H 0.000000 12 H 1.776747 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8989220 4.2057284 2.9782855 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6881728694 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.65D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.007702 0.023440 -0.000634 Rot= 0.999984 -0.004431 0.001146 0.003433 Ang= -0.66 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.593856295 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001934877 0.003201817 -0.001179674 2 7 -0.001947626 0.001243754 0.000001501 3 6 -0.002733451 -0.014753378 0.000363751 4 8 0.001476978 0.007686021 -0.000212508 5 1 -0.000070062 -0.000104898 -0.000176345 6 1 0.000035339 -0.000050795 -0.000162977 7 1 0.000127027 -0.000047233 0.000374111 8 1 0.000726612 0.003138637 -0.000192202 9 6 0.000596944 -0.000086282 0.000944809 10 1 0.000073903 -0.000053961 -0.000127363 11 1 0.000030294 -0.000022029 0.000218715 12 1 -0.000250836 -0.000151653 0.000148180 ------------------------------------------------------------------- Cartesian Forces: Max 0.014753378 RMS 0.002978557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007860001 RMS 0.001749975 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00158 0.00301 0.00887 0.04860 0.06415 Eigenvalues --- 0.06990 0.07320 0.07457 0.12553 0.13570 Eigenvalues --- 0.14799 0.15861 0.16811 0.17803 0.18448 Eigenvalues --- 0.19294 0.22559 0.27260 0.31905 0.32567 Eigenvalues --- 0.33674 0.34018 0.34485 0.34895 0.35596 Eigenvalues --- 0.36303 0.37627 0.48211 0.866151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.08008517D-04 EMin= 1.58107096D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02304663 RMS(Int)= 0.00069178 Iteration 2 RMS(Cart)= 0.00072931 RMS(Int)= 0.00039649 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00039649 Iteration 1 RMS(Cart)= 0.00003716 RMS(Int)= 0.00002870 Iteration 2 RMS(Cart)= 0.00001591 RMS(Int)= 0.00003203 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00003515 Iteration 4 RMS(Cart)= 0.00000292 RMS(Int)= 0.00003671 Iteration 5 RMS(Cart)= 0.00000125 RMS(Int)= 0.00003742 Iteration 6 RMS(Cart)= 0.00000053 RMS(Int)= 0.00003772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73937 0.00011 0.00000 0.00151 0.00151 2.74087 R2 2.06653 0.00005 0.00000 -0.00093 -0.00093 2.06560 R3 2.06023 0.00011 0.00000 0.00028 0.00028 2.06051 R4 2.07041 -0.00006 0.00000 0.00044 0.00044 2.07085 R5 2.57122 0.00001 0.00000 0.00222 0.00222 2.57344 R6 2.74575 0.00018 0.00000 0.00163 0.00163 2.74738 R7 2.29785 -0.00011 0.00000 -0.00084 -0.00084 2.29701 R8 2.08787 0.00003 0.00000 0.00020 0.00020 2.08807 R9 2.06548 -0.00002 0.00000 -0.00107 -0.00107 2.06441 R10 2.06994 0.00000 0.00000 0.00089 0.00089 2.07082 R11 2.05469 0.00004 0.00000 -0.00026 -0.00026 2.05442 A1 1.93257 0.00040 0.00000 -0.00113 -0.00113 1.93144 A2 1.91461 0.00024 0.00000 0.00022 0.00022 1.91483 A3 1.94005 -0.00067 0.00000 -0.00029 -0.00029 1.93976 A4 1.89198 -0.00013 0.00000 -0.00031 -0.00031 1.89167 A5 1.88994 0.00011 0.00000 0.00102 0.00102 1.89095 A6 1.89355 0.00005 0.00000 0.00053 0.00053 1.89408 A7 2.11849 -0.00096 0.00000 -0.00998 -0.01090 2.10758 A8 2.03898 0.00228 0.00000 0.00443 0.00332 2.04230 A9 2.09794 -0.00115 0.00000 -0.01225 -0.01315 2.08478 A10 2.19324 0.00073 0.00000 0.00225 0.00112 2.19436 A11 1.95507 0.00022 0.00000 0.00258 0.00145 1.95652 A12 2.13102 -0.00009 0.00000 0.00240 0.00127 2.13229 A13 1.92053 -0.00024 0.00000 -0.00342 -0.00342 1.91712 A14 1.93742 0.00006 0.00000 0.00316 0.00316 1.94058 A15 1.89438 0.00039 0.00000 0.00145 0.00145 1.89583 A16 1.89425 0.00006 0.00000 0.00136 0.00136 1.89562 A17 1.91507 0.00003 0.00000 0.00143 0.00143 1.91651 A18 1.90210 -0.00031 0.00000 -0.00401 -0.00401 1.89809 D1 -2.31843 0.00014 0.00000 -0.07822 -0.07833 -2.39675 D2 1.07386 -0.00047 0.00000 0.00226 0.00237 1.07623 D3 -0.23093 0.00038 0.00000 -0.07918 -0.07928 -0.31021 D4 -3.12182 -0.00023 0.00000 0.00131 0.00141 -3.12041 D5 1.86324 0.00018 0.00000 -0.07856 -0.07867 1.78457 D6 -1.02766 -0.00043 0.00000 0.00192 0.00203 -1.02563 D7 -2.82744 -0.00786 0.00000 0.00000 0.00000 -2.82744 D8 0.22103 0.00257 0.00000 0.08733 0.08708 0.30811 D9 0.05511 -0.00675 0.00000 -0.08080 -0.08030 -0.02519 D10 3.10358 0.00368 0.00000 0.00653 0.00678 3.11036 D11 -1.04935 0.00039 0.00000 0.00363 0.00358 -1.04578 D12 1.04789 0.00036 0.00000 0.00513 0.00507 1.05296 D13 3.13799 0.00026 0.00000 0.00303 0.00298 3.14097 D14 2.33982 -0.00023 0.00000 0.08281 0.08287 2.42269 D15 -1.84612 -0.00027 0.00000 0.08431 0.08437 -1.76176 D16 0.24398 -0.00036 0.00000 0.08221 0.08227 0.32626 Item Value Threshold Converged? Maximum Force 0.003541 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.061582 0.001800 NO RMS Displacement 0.023230 0.001200 NO Predicted change in Energy=-3.717980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122544 -0.258142 0.025620 2 7 0 0.031684 0.135479 1.413050 3 6 0 1.199541 -0.091609 2.075661 4 8 0 1.341987 -0.093197 3.282811 5 1 0 -0.631133 0.524581 -0.543134 6 1 0 0.858273 -0.425235 -0.420466 7 1 0 -0.706124 -1.181652 -0.060657 8 1 0 2.038522 -0.288139 1.383982 9 6 0 -1.185783 0.373235 2.171286 10 1 0 -1.762824 1.174785 1.704425 11 1 0 -1.808598 -0.527435 2.213068 12 1 0 -0.913687 0.657328 3.184775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450408 0.000000 3 C 2.445058 1.361805 0.000000 4 O 3.575101 2.294601 1.215527 0.000000 5 H 1.093070 2.101757 3.254097 4.348875 0.000000 6 H 1.090373 2.087925 2.541342 3.749465 1.770743 7 H 1.095847 2.109741 3.063267 4.069186 1.774723 8 H 2.552695 2.051267 1.104959 2.031925 3.391364 9 C 2.476489 1.453849 2.432077 2.800477 2.774639 10 H 2.749943 2.094115 3.243020 3.706607 2.599041 11 H 2.774928 2.113321 3.042652 3.355459 3.176447 12 H 3.382935 2.074864 2.501355 2.379278 3.740958 6 7 8 9 10 6 H 0.000000 7 H 1.774533 0.000000 8 H 2.160513 3.227759 0.000000 9 C 3.396012 2.762122 3.384289 0.000000 10 H 3.734351 3.128086 4.085715 1.092437 0.000000 11 H 3.749420 2.610225 3.942713 1.095833 1.777180 12 H 4.160474 3.736008 3.585011 1.087154 1.783320 11 12 11 H 0.000000 12 H 1.774470 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8894251 4.2209174 2.9870460 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.7618748379 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.71D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.004532 0.013881 -0.003396 Rot= 0.999988 -0.002304 0.001605 0.004108 Ang= -0.57 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594213961 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001130561 0.002603263 -0.000999108 2 7 -0.001488829 -0.002088296 0.001509595 3 6 -0.000214838 -0.004346048 -0.000219346 4 8 0.000791991 0.003689113 -0.000265908 5 1 -0.000020426 0.000006764 0.000026436 6 1 -0.000029158 0.000010566 -0.000022464 7 1 0.000009364 -0.000039826 -0.000072616 8 1 -0.000015282 0.000035809 0.000035122 9 6 -0.000125141 0.000032960 0.000114537 10 1 -0.000034837 -0.000018887 -0.000064457 11 1 0.000034924 0.000040329 -0.000052999 12 1 -0.000038328 0.000074252 0.000011208 ------------------------------------------------------------------- Cartesian Forces: Max 0.004346048 RMS 0.001193273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004039269 RMS 0.000803636 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.58D-04 DEPred=-3.72D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D+00 6.9628D-01 Trust test= 9.62D-01 RLast= 2.32D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00303 0.00920 0.04736 0.06420 Eigenvalues --- 0.06989 0.07324 0.07452 0.12550 0.13556 Eigenvalues --- 0.14765 0.15887 0.16818 0.17817 0.18262 Eigenvalues --- 0.18998 0.22660 0.27525 0.31888 0.32600 Eigenvalues --- 0.33687 0.34019 0.34482 0.34899 0.35593 Eigenvalues --- 0.36304 0.37528 0.48231 0.866191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.13578705D-06 EMin= 1.59405457D-03 Quartic linear search produced a step of 0.01227. Iteration 1 RMS(Cart)= 0.00985905 RMS(Int)= 0.00006878 Iteration 2 RMS(Cart)= 0.00007114 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74087 0.00020 0.00002 0.00081 0.00083 2.74170 R2 2.06560 0.00000 -0.00001 -0.00009 -0.00010 2.06550 R3 2.06051 -0.00002 0.00000 -0.00013 -0.00012 2.06038 R4 2.07085 0.00003 0.00001 0.00021 0.00021 2.07106 R5 2.57344 0.00037 0.00003 0.00068 0.00071 2.57415 R6 2.74738 0.00016 0.00002 0.00020 0.00022 2.74760 R7 2.29701 -0.00018 -0.00001 -0.00029 -0.00030 2.29671 R8 2.08807 -0.00004 0.00000 -0.00019 -0.00019 2.08788 R9 2.06441 0.00003 -0.00001 -0.00007 -0.00008 2.06432 R10 2.07082 -0.00005 0.00001 -0.00005 -0.00004 2.07079 R11 2.05442 0.00002 -0.00000 0.00010 0.00010 2.05452 A1 1.93144 -0.00007 -0.00001 -0.00121 -0.00123 1.93021 A2 1.91483 0.00003 0.00000 0.00016 0.00016 1.91499 A3 1.93976 0.00011 -0.00000 0.00152 0.00152 1.94128 A4 1.89167 -0.00000 -0.00000 -0.00012 -0.00013 1.89154 A5 1.89095 -0.00002 0.00001 -0.00012 -0.00010 1.89085 A6 1.89408 -0.00005 0.00001 -0.00025 -0.00024 1.89384 A7 2.10758 -0.00045 -0.00013 -0.00156 -0.00170 2.10588 A8 2.04230 0.00053 0.00004 -0.00013 -0.00010 2.04220 A9 2.08478 0.00020 -0.00016 0.00184 0.00166 2.08645 A10 2.19436 0.00007 0.00001 -0.00002 -0.00002 2.19434 A11 1.95652 -0.00001 0.00002 -0.00003 -0.00003 1.95649 A12 2.13229 -0.00004 0.00002 0.00005 0.00005 2.13234 A13 1.91712 -0.00005 -0.00004 -0.00168 -0.00172 1.91540 A14 1.94058 -0.00006 0.00004 0.00058 0.00062 1.94120 A15 1.89583 0.00010 0.00002 0.00109 0.00111 1.89694 A16 1.89562 -0.00001 0.00002 -0.00040 -0.00038 1.89524 A17 1.91651 -0.00001 0.00002 0.00029 0.00031 1.91682 A18 1.89809 0.00003 -0.00005 0.00013 0.00008 1.89817 D1 -2.39675 0.00047 -0.00096 -0.00741 -0.00838 -2.40513 D2 1.07623 -0.00049 0.00003 -0.00826 -0.00823 1.06800 D3 -0.31021 0.00044 -0.00097 -0.00823 -0.00920 -0.31941 D4 -3.12041 -0.00051 0.00002 -0.00908 -0.00906 -3.12947 D5 1.78457 0.00047 -0.00097 -0.00747 -0.00843 1.77614 D6 -1.02563 -0.00049 0.00002 -0.00831 -0.00829 -1.03391 D7 -2.82744 -0.00404 0.00000 0.00000 -0.00000 -2.82744 D8 0.30811 -0.00049 0.00107 0.00044 0.00150 0.30962 D9 -0.02519 -0.00301 -0.00099 0.00048 -0.00050 -0.02569 D10 3.11036 0.00055 0.00008 0.00092 0.00100 3.11137 D11 -1.04578 0.00047 0.00004 0.01995 0.01999 -1.02579 D12 1.05296 0.00038 0.00006 0.01872 0.01878 1.07174 D13 3.14097 0.00045 0.00004 0.01993 0.01996 -3.12225 D14 2.42269 -0.00034 0.00102 0.01978 0.02080 2.44349 D15 -1.76176 -0.00043 0.00104 0.01855 0.01959 -1.74217 D16 0.32626 -0.00036 0.00101 0.01976 0.02077 0.34703 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.034992 0.001800 NO RMS Displacement 0.009859 0.001200 NO Predicted change in Energy=-3.366952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121912 -0.255687 0.025683 2 7 0 0.031788 0.135021 1.414452 3 6 0 1.199435 -0.097563 2.076295 4 8 0 1.342226 -0.102577 3.283236 5 1 0 -0.635277 0.526633 -0.539221 6 1 0 0.859181 -0.415604 -0.422261 7 1 0 -0.700589 -1.182068 -0.064194 8 1 0 2.037774 -0.293598 1.383858 9 6 0 -1.186109 0.374524 2.171673 10 1 0 -1.768999 1.164648 1.692854 11 1 0 -1.802796 -0.529575 2.227444 12 1 0 -0.915407 0.675845 3.180604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450847 0.000000 3 C 2.444580 1.362179 0.000000 4 O 3.574744 2.294789 1.215369 0.000000 5 H 1.093016 2.101231 3.255259 4.349437 0.000000 6 H 1.090307 2.088369 2.541595 3.749937 1.770563 7 H 1.095960 2.111278 3.060708 4.067393 1.774704 8 H 2.551533 2.051495 1.104857 2.031727 3.393555 9 C 2.476884 1.453967 2.433678 2.802798 2.770469 10 H 2.740384 2.092957 3.248354 3.716839 2.583515 11 H 2.783548 2.113845 3.036918 3.344874 3.183255 12 H 3.383920 2.075804 2.508031 2.390268 3.733341 6 7 8 9 10 6 H 0.000000 7 H 1.774419 0.000000 8 H 2.160100 3.222556 0.000000 9 C 3.396470 2.767275 3.385331 0.000000 10 H 3.725351 3.120223 4.088212 1.092393 0.000000 11 H 3.757665 2.625302 3.939200 1.095814 1.776885 12 H 4.161858 3.745224 3.590180 1.087205 1.783520 11 12 11 H 0.000000 12 H 1.774545 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8804652 4.2204533 2.9858542 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.7307013625 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.72D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.001005 0.002519 0.000684 Rot= 0.999999 -0.000858 0.000133 0.000945 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594216913 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000990095 0.002659481 -0.000866940 2 7 -0.001153926 -0.002235883 0.001191986 3 6 -0.000605406 -0.004064408 -0.000300928 4 8 0.000711777 0.003636085 -0.000073595 5 1 -0.000003244 -0.000005495 -0.000016820 6 1 0.000008986 -0.000007827 0.000000533 7 1 0.000004880 0.000011880 0.000025937 8 1 0.000006527 -0.000008433 -0.000015051 9 6 0.000035321 -0.000014211 0.000038500 10 1 -0.000008808 0.000020056 0.000022838 11 1 0.000017316 0.000005035 0.000002600 12 1 -0.000003517 0.000003720 -0.000009058 ------------------------------------------------------------------- Cartesian Forces: Max 0.004064408 RMS 0.001145910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003958931 RMS 0.000781115 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 34 out of 61 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 DE= -2.95D-06 DEPred=-3.37D-06 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 5.0454D+00 1.6051D-01 Trust test= 8.77D-01 RLast= 5.35D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00157 0.00302 0.00926 0.04746 0.06439 Eigenvalues --- 0.06989 0.07343 0.07499 0.12546 0.13577 Eigenvalues --- 0.14817 0.16309 0.16876 0.17805 0.18425 Eigenvalues --- 0.19588 0.22765 0.27834 0.31881 0.32639 Eigenvalues --- 0.33661 0.34019 0.34478 0.34904 0.35586 Eigenvalues --- 0.36180 0.37523 0.49101 0.865871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.77070568D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91084 0.08916 Iteration 1 RMS(Cart)= 0.00093324 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74170 -0.00000 -0.00007 0.00002 -0.00006 2.74164 R2 2.06550 0.00001 0.00001 0.00001 0.00002 2.06552 R3 2.06038 0.00001 0.00001 0.00003 0.00004 2.06042 R4 2.07106 -0.00002 -0.00002 -0.00004 -0.00006 2.07101 R5 2.57415 -0.00002 -0.00006 0.00014 0.00008 2.57422 R6 2.74760 -0.00000 -0.00002 0.00006 0.00004 2.74764 R7 2.29671 -0.00000 0.00003 -0.00004 -0.00001 2.29671 R8 2.08788 0.00002 0.00002 0.00002 0.00004 2.08792 R9 2.06432 0.00001 0.00001 0.00004 0.00004 2.06437 R10 2.07079 -0.00001 0.00000 -0.00004 -0.00004 2.07075 R11 2.05452 -0.00001 -0.00001 -0.00002 -0.00003 2.05449 A1 1.93021 0.00003 0.00011 0.00016 0.00027 1.93048 A2 1.91499 -0.00000 -0.00001 -0.00003 -0.00004 1.91495 A3 1.94128 -0.00004 -0.00014 -0.00021 -0.00035 1.94093 A4 1.89154 -0.00000 0.00001 0.00006 0.00007 1.89161 A5 1.89085 0.00000 0.00001 0.00004 0.00005 1.89090 A6 1.89384 0.00001 0.00002 -0.00001 0.00001 1.89384 A7 2.10588 -0.00006 0.00015 0.00026 0.00041 2.10629 A8 2.04220 0.00062 0.00001 0.00021 0.00021 2.04241 A9 2.08645 -0.00029 -0.00015 -0.00038 -0.00053 2.08592 A10 2.19434 -0.00007 0.00000 -0.00018 -0.00017 2.19417 A11 1.95649 0.00004 0.00000 0.00003 0.00003 1.95653 A12 2.13234 0.00005 -0.00000 0.00014 0.00014 2.13248 A13 1.91540 0.00004 0.00015 0.00021 0.00036 1.91576 A14 1.94120 -0.00001 -0.00006 -0.00010 -0.00015 1.94105 A15 1.89694 -0.00001 -0.00010 -0.00006 -0.00016 1.89678 A16 1.89524 0.00000 0.00003 0.00007 0.00010 1.89534 A17 1.91682 -0.00002 -0.00003 -0.00015 -0.00017 1.91665 A18 1.89817 0.00000 -0.00001 0.00002 0.00002 1.89819 D1 -2.40513 0.00041 0.00075 0.00014 0.00089 -2.40424 D2 1.06800 -0.00041 0.00073 -0.00005 0.00069 1.06869 D3 -0.31941 0.00042 0.00082 0.00030 0.00112 -0.31830 D4 -3.12947 -0.00040 0.00081 0.00011 0.00091 -3.12855 D5 1.77614 0.00041 0.00075 0.00013 0.00088 1.77702 D6 -1.03391 -0.00041 0.00074 -0.00006 0.00067 -1.03324 D7 -2.82744 -0.00396 0.00000 0.00000 0.00000 -2.82744 D8 0.30962 -0.00051 -0.00013 -0.00015 -0.00028 0.30934 D9 -0.02569 -0.00295 0.00004 0.00030 0.00035 -0.02533 D10 3.11137 0.00050 -0.00009 0.00016 0.00007 3.11144 D11 -1.02579 0.00041 -0.00178 0.00014 -0.00164 -1.02743 D12 1.07174 0.00043 -0.00167 0.00030 -0.00138 1.07036 D13 -3.12225 0.00042 -0.00178 0.00023 -0.00155 -3.12380 D14 2.44349 -0.00044 -0.00185 -0.00017 -0.00203 2.44146 D15 -1.74217 -0.00042 -0.00175 -0.00002 -0.00176 -1.74393 D16 0.34703 -0.00043 -0.00185 -0.00008 -0.00194 0.34509 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003027 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-1.210724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121994 -0.255876 0.025433 2 7 0 0.031746 0.134939 1.414136 3 6 0 1.199377 -0.096993 2.076320 4 8 0 1.341676 -0.101675 3.283316 5 1 0 -0.634883 0.526468 -0.539887 6 1 0 0.859098 -0.416572 -0.422284 7 1 0 -0.701142 -1.181971 -0.063998 8 1 0 2.037951 -0.293059 1.384143 9 6 0 -1.185980 0.374383 2.171695 10 1 0 -1.768555 1.165565 1.694190 11 1 0 -1.803106 -0.529454 2.226421 12 1 0 -0.914873 0.674243 3.180936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450816 0.000000 3 C 2.444872 1.362219 0.000000 4 O 3.574900 2.294719 1.215365 0.000000 5 H 1.093025 2.101404 3.255419 4.349510 0.000000 6 H 1.090329 2.088328 2.541839 3.750136 1.770631 7 H 1.095929 2.110984 3.061063 4.067512 1.774718 8 H 2.552026 2.051570 1.104878 2.031818 3.393753 9 C 2.477041 1.453990 2.433356 2.802031 2.771194 10 H 2.741607 2.093253 3.247876 3.715476 2.585491 11 H 2.783042 2.113742 3.037179 3.345097 3.183108 12 H 3.383929 2.075697 2.506997 2.388419 3.734268 6 7 8 9 10 6 H 0.000000 7 H 1.774416 0.000000 8 H 2.160586 3.223337 0.000000 9 C 3.396569 2.766880 3.385180 0.000000 10 H 3.726552 3.121141 4.088178 1.092417 0.000000 11 H 3.757088 2.624141 3.939420 1.095792 1.776951 12 H 4.161736 3.744436 3.589332 1.087190 1.783419 11 12 11 H 0.000000 12 H 1.774526 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8816549 4.2205455 2.9860204 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.7334419214 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.72D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000043 -0.000234 -0.000125 Rot= 1.000000 0.000077 0.000023 -0.000084 Ang= 0.01 deg. 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) = -248.594217036 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001019731 0.002631722 -0.000842971 2 7 -0.001153474 -0.002170382 0.001278111 3 6 -0.000633315 -0.004099469 -0.000371906 4 8 0.000756618 0.003640169 -0.000072555 5 1 0.000000288 -0.000000665 -0.000000204 6 1 -0.000001405 -0.000001490 0.000000393 7 1 -0.000002995 -0.000001522 -0.000003218 8 1 0.000002149 -0.000000568 -0.000001735 9 6 0.000013450 -0.000003751 0.000014989 10 1 0.000003726 0.000000298 -0.000001457 11 1 0.000000784 0.000003625 0.000001722 12 1 -0.000005557 0.000002032 -0.000001169 ------------------------------------------------------------------- Cartesian Forces: Max 0.004099469 RMS 0.001148975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003968241 RMS 0.000782276 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 34 out of 61 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= -1.23D-07 DEPred=-1.21D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.87D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00160 0.00298 0.00923 0.04747 0.06490 Eigenvalues --- 0.06976 0.07323 0.07517 0.12577 0.13599 Eigenvalues --- 0.14927 0.16421 0.17083 0.17852 0.18575 Eigenvalues --- 0.19840 0.23265 0.26301 0.31893 0.32276 Eigenvalues --- 0.33667 0.34026 0.34457 0.34868 0.35596 Eigenvalues --- 0.36147 0.37666 0.47486 0.864691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.34912550D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18315 -0.16464 -0.01851 Iteration 1 RMS(Cart)= 0.00016929 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74164 -0.00001 0.00000 -0.00003 -0.00003 2.74162 R2 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R3 2.06042 -0.00000 0.00001 -0.00001 -0.00000 2.06042 R4 2.07101 0.00000 -0.00001 0.00001 0.00001 2.07101 R5 2.57422 -0.00003 0.00003 -0.00009 -0.00006 2.57416 R6 2.74764 -0.00000 0.00001 -0.00002 -0.00001 2.74764 R7 2.29671 0.00000 -0.00001 0.00002 0.00002 2.29672 R8 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 R9 2.06437 -0.00000 0.00001 -0.00000 0.00000 2.06437 R10 2.07075 -0.00000 -0.00001 -0.00000 -0.00001 2.07073 R11 2.05449 -0.00000 -0.00000 -0.00001 -0.00001 2.05448 A1 1.93048 -0.00000 0.00003 -0.00001 0.00002 1.93050 A2 1.91495 -0.00000 -0.00000 0.00000 -0.00000 1.91494 A3 1.94093 0.00000 -0.00004 0.00006 0.00002 1.94095 A4 1.89161 -0.00000 0.00001 -0.00001 0.00000 1.89161 A5 1.89090 -0.00000 0.00001 -0.00003 -0.00002 1.89088 A6 1.89384 -0.00000 -0.00000 -0.00002 -0.00002 1.89383 A7 2.10629 -0.00016 0.00004 -0.00007 -0.00002 2.10626 A8 2.04241 0.00057 0.00004 0.00005 0.00009 2.04250 A9 2.08592 -0.00015 -0.00007 0.00004 -0.00003 2.08588 A10 2.19417 -0.00001 -0.00003 -0.00001 -0.00004 2.19413 A11 1.95653 0.00001 0.00001 0.00003 0.00004 1.95657 A12 2.13248 0.00001 0.00003 -0.00002 0.00000 2.13248 A13 1.91576 -0.00001 0.00003 -0.00007 -0.00004 1.91572 A14 1.94105 0.00000 -0.00002 0.00004 0.00002 1.94107 A15 1.89678 0.00001 -0.00001 0.00005 0.00004 1.89682 A16 1.89534 0.00000 0.00001 -0.00001 -0.00000 1.89533 A17 1.91665 -0.00000 -0.00003 -0.00001 -0.00003 1.91661 A18 1.89819 -0.00000 0.00000 0.00001 0.00002 1.89820 D1 -2.40424 0.00042 0.00001 0.00032 0.00032 -2.40391 D2 1.06869 -0.00042 -0.00003 0.00024 0.00022 1.06891 D3 -0.31830 0.00042 0.00003 0.00030 0.00034 -0.31796 D4 -3.12855 -0.00042 -0.00000 0.00023 0.00023 -3.12832 D5 1.77702 0.00042 0.00000 0.00032 0.00033 1.77735 D6 -1.03324 -0.00042 -0.00003 0.00025 0.00022 -1.03302 D7 -2.82744 -0.00397 0.00000 0.00000 0.00000 -2.82743 D8 0.30934 -0.00050 -0.00002 -0.00002 -0.00004 0.30930 D9 -0.02533 -0.00297 0.00006 0.00007 0.00013 -0.02520 D10 3.11144 0.00050 0.00003 0.00006 0.00009 3.11153 D11 -1.02743 0.00042 0.00007 0.00017 0.00024 -1.02719 D12 1.07036 0.00042 0.00010 0.00013 0.00022 1.07059 D13 -3.12380 0.00042 0.00009 0.00019 0.00028 -3.12352 D14 2.44146 -0.00042 0.00001 0.00011 0.00013 2.44159 D15 -1.74393 -0.00042 0.00004 0.00007 0.00011 -1.74381 D16 0.34509 -0.00041 0.00003 0.00014 0.00017 0.34526 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-2.620670D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4508 -DE/DX = 0.0 ! ! R2 R(1,5) 1.093 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3622 -DE/DX = 0.0 ! ! R6 R(2,9) 1.454 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2154 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0958 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.6085 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7183 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2071 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.3812 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.3405 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.5092 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6813 -DE/DX = -0.0002 ! ! A8 A(1,2,9) 117.0216 -DE/DX = 0.0006 ! ! A9 A(3,2,9) 119.5142 -DE/DX = -0.0002 ! ! A10 A(2,3,4) 125.7164 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.1008 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1821 -DE/DX = 0.0 ! ! A13 A(2,9,10) 109.7649 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.214 -DE/DX = 0.0 ! ! A15 A(2,9,12) 108.6775 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.5947 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8157 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.758 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -137.7527 -DE/DX = 0.0004 ! ! D2 D(5,1,2,9) 61.2313 -DE/DX = -0.0004 ! ! D3 D(6,1,2,3) -18.2371 -DE/DX = 0.0004 ! ! D4 D(6,1,2,9) -179.253 -DE/DX = -0.0004 ! ! D5 D(7,1,2,3) 101.8158 -DE/DX = 0.0004 ! ! D6 D(7,1,2,9) -59.2002 -DE/DX = -0.0004 ! ! D7 D(1,2,3,4) -162.0001 -DE/DX = -0.004 ! ! D8 D(1,2,3,8) 17.7236 -DE/DX = -0.0005 ! ! D9 D(9,2,3,4) -1.4515 -DE/DX = -0.003 ! ! D10 D(9,2,3,8) 178.2722 -DE/DX = 0.0005 ! ! D11 D(1,2,9,10) -58.8673 -DE/DX = 0.0004 ! ! D12 D(1,2,9,11) 61.3274 -DE/DX = 0.0004 ! ! D13 D(1,2,9,12) -178.9806 -DE/DX = 0.0004 ! ! D14 D(3,2,9,10) 139.8856 -DE/DX = -0.0004 ! ! D15 D(3,2,9,11) -99.9198 -DE/DX = -0.0004 ! ! D16 D(3,2,9,12) 19.7722 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01322609 RMS(Int)= 0.01021355 Iteration 2 RMS(Cart)= 0.00029122 RMS(Int)= 0.01020947 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.01020947 Iteration 1 RMS(Cart)= 0.00566701 RMS(Int)= 0.00436266 Iteration 2 RMS(Cart)= 0.00242604 RMS(Int)= 0.00486645 Iteration 3 RMS(Cart)= 0.00103705 RMS(Int)= 0.00533963 Iteration 4 RMS(Cart)= 0.00044304 RMS(Int)= 0.00557612 Iteration 5 RMS(Cart)= 0.00018923 RMS(Int)= 0.00568245 Iteration 6 RMS(Cart)= 0.00008081 RMS(Int)= 0.00572876 Iteration 7 RMS(Cart)= 0.00003451 RMS(Int)= 0.00574870 Iteration 8 RMS(Cart)= 0.00001474 RMS(Int)= 0.00575724 Iteration 9 RMS(Cart)= 0.00000629 RMS(Int)= 0.00576089 Iteration 10 RMS(Cart)= 0.00000269 RMS(Int)= 0.00576245 Iteration 11 RMS(Cart)= 0.00000115 RMS(Int)= 0.00576312 Iteration 12 RMS(Cart)= 0.00000049 RMS(Int)= 0.00576340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124715 -0.255906 0.031672 2 7 0 0.040104 0.153900 1.413610 3 6 0 1.207897 -0.074567 2.076647 4 8 0 1.332079 -0.162136 3.282702 5 1 0 -0.645096 0.517227 -0.539458 6 1 0 0.852872 -0.419565 -0.422593 7 1 0 -0.701684 -1.184898 -0.040256 8 1 0 2.045610 -0.273236 1.384167 9 6 0 -1.183615 0.380431 2.165467 10 1 0 -1.774125 1.162682 1.683003 11 1 0 -1.789563 -0.530909 2.220661 12 1 0 -0.920450 0.686977 3.174799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450814 0.000000 3 C 2.447583 1.362187 0.000000 4 O 3.563740 2.294032 1.215590 0.000000 5 H 1.093033 2.101424 3.260032 4.356566 0.000000 6 H 1.090329 2.088324 2.547796 3.745013 1.770634 7 H 1.095944 2.111009 3.059512 4.027938 1.774721 8 H 2.557314 2.050699 1.104881 2.031233 3.400745 9 C 2.465619 1.453992 2.436030 2.805585 2.761402 10 H 2.731270 2.093237 3.252413 3.736667 2.575005 11 H 2.763877 2.113758 3.035416 3.317917 3.166488 12 H 3.376607 2.075722 2.513115 2.409673 3.728317 6 7 8 9 10 6 H 0.000000 7 H 1.774419 0.000000 8 H 2.169889 3.226102 0.000000 9 C 3.389001 2.747313 3.386090 0.000000 10 H 3.719966 3.103366 4.091643 1.092424 0.000000 11 H 3.739204 2.592860 3.933785 1.095792 1.776953 12 H 4.160570 3.726709 3.595259 1.087188 1.783399 11 12 11 H 0.000000 12 H 1.774538 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8778613 4.2221040 2.9974255 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.7861945320 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.68D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.007641 0.023333 -0.000904 Rot= 0.999984 -0.004419 0.000990 0.003343 Ang= -0.65 deg. 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) = -248.592999968 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002851494 0.003877330 -0.001658700 2 7 -0.003125026 0.000735891 0.000549814 3 6 -0.003131923 -0.016167666 -0.000881822 4 8 0.001860496 0.008854197 0.000346167 5 1 -0.000048585 -0.000081488 -0.000126329 6 1 0.000045997 -0.000074976 -0.000229423 7 1 0.000142114 -0.000050247 0.000389532 8 1 0.000782139 0.003117992 0.000011174 9 6 0.000798875 -0.000069814 0.001317642 10 1 0.000092526 -0.000023490 -0.000090870 11 1 0.000041134 -0.000024087 0.000193063 12 1 -0.000309241 -0.000093642 0.000179751 ------------------------------------------------------------------- Cartesian Forces: Max 0.016167666 RMS 0.003348507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009339349 RMS 0.002027269 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00160 0.00298 0.00932 0.04783 0.06490 Eigenvalues --- 0.06976 0.07323 0.07516 0.12576 0.13597 Eigenvalues --- 0.14927 0.16436 0.17082 0.17837 0.18569 Eigenvalues --- 0.19734 0.23315 0.26341 0.31887 0.32283 Eigenvalues --- 0.33661 0.34026 0.34457 0.34869 0.35596 Eigenvalues --- 0.36145 0.37623 0.47485 0.864691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.99728384D-04 EMin= 1.60083890D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02206292 RMS(Int)= 0.00065937 Iteration 2 RMS(Cart)= 0.00070251 RMS(Int)= 0.00036830 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00036830 Iteration 1 RMS(Cart)= 0.00004394 RMS(Int)= 0.00003306 Iteration 2 RMS(Cart)= 0.00001864 RMS(Int)= 0.00003688 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00004043 Iteration 4 RMS(Cart)= 0.00000335 RMS(Int)= 0.00004219 Iteration 5 RMS(Cart)= 0.00000142 RMS(Int)= 0.00004297 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00004331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74164 0.00017 0.00000 0.00263 0.00263 2.74427 R2 2.06553 0.00003 0.00000 -0.00092 -0.00092 2.06461 R3 2.06042 0.00015 0.00000 0.00025 0.00025 2.06067 R4 2.07103 -0.00006 0.00000 0.00036 0.00036 2.07139 R5 2.57416 0.00003 0.00000 0.00359 0.00359 2.57775 R6 2.74765 0.00027 0.00000 0.00202 0.00202 2.74967 R7 2.29713 -0.00010 0.00000 -0.00117 -0.00117 2.29596 R8 2.08792 0.00003 0.00000 0.00011 0.00011 2.08803 R9 2.06438 -0.00003 0.00000 -0.00094 -0.00094 2.06344 R10 2.07075 0.00001 0.00000 0.00075 0.00075 2.07150 R11 2.05449 0.00007 0.00000 -0.00007 -0.00007 2.05442 A1 1.93051 0.00031 0.00000 -0.00155 -0.00155 1.92896 A2 1.91494 0.00034 0.00000 0.00040 0.00040 1.91535 A3 1.94095 -0.00069 0.00000 -0.00038 -0.00038 1.94057 A4 1.89160 -0.00014 0.00000 -0.00026 -0.00026 1.89134 A5 1.89088 0.00015 0.00000 0.00139 0.00139 1.89227 A6 1.89383 0.00002 0.00000 0.00044 0.00044 1.89427 A7 2.11023 -0.00137 0.00000 -0.01445 -0.01522 2.09502 A8 2.02745 0.00334 0.00000 0.00535 0.00430 2.03175 A9 2.08973 -0.00162 0.00000 -0.01431 -0.01508 2.07465 A10 2.19271 0.00086 0.00000 0.00312 0.00205 2.19476 A11 1.95529 0.00023 0.00000 0.00201 0.00094 1.95623 A12 2.13107 -0.00010 0.00000 0.00213 0.00106 2.13214 A13 1.91573 -0.00024 0.00000 -0.00354 -0.00354 1.91219 A14 1.94107 0.00002 0.00000 0.00268 0.00268 1.94375 A15 1.89681 0.00050 0.00000 0.00217 0.00217 1.89899 A16 1.89533 0.00008 0.00000 0.00114 0.00114 1.89648 A17 1.91661 -0.00005 0.00000 0.00084 0.00085 1.91745 A18 1.89821 -0.00031 0.00000 -0.00330 -0.00330 1.89491 D1 -2.41509 0.00022 0.00000 -0.07274 -0.07283 -2.48792 D2 1.08006 -0.00055 0.00000 0.00144 0.00153 1.08159 D3 -0.32914 0.00046 0.00000 -0.07378 -0.07387 -0.40301 D4 -3.11717 -0.00031 0.00000 0.00040 0.00049 -3.11668 D5 1.76617 0.00027 0.00000 -0.07321 -0.07330 1.69287 D6 -1.02186 -0.00050 0.00000 0.00097 0.00106 -1.02080 D7 -2.72272 -0.00934 0.00000 0.00000 -0.00000 -2.72272 D8 0.32265 0.00222 0.00000 0.08467 0.08438 0.40703 D9 0.05288 -0.00755 0.00000 -0.07289 -0.07232 -0.01943 D10 3.09825 0.00400 0.00000 0.01177 0.01207 3.11032 D11 -1.03817 0.00047 0.00000 0.00307 0.00298 -1.03519 D12 1.05961 0.00042 0.00000 0.00389 0.00379 1.06340 D13 -3.13450 0.00037 0.00000 0.00284 0.00274 -3.13175 D14 2.45259 -0.00033 0.00000 0.07643 0.07652 2.52911 D15 -1.73282 -0.00038 0.00000 0.07724 0.07733 -1.65549 D16 0.35626 -0.00043 0.00000 0.07619 0.07629 0.43255 Item Value Threshold Converged? Maximum Force 0.003428 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.058878 0.001800 NO RMS Displacement 0.022277 0.001200 NO Predicted change in Energy=-3.637157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121815 -0.250125 0.027527 2 7 0 0.041969 0.177817 1.405546 3 6 0 1.195570 -0.105724 2.076026 4 8 0 1.314311 -0.184478 3.282611 5 1 0 -0.659674 0.507385 -0.547402 6 1 0 0.856448 -0.398866 -0.430709 7 1 0 -0.680814 -1.191175 -0.031264 8 1 0 2.044299 -0.275334 1.389164 9 6 0 -1.179688 0.388573 2.167352 10 1 0 -1.788339 1.151946 1.678363 11 1 0 -1.767547 -0.533589 2.242646 12 1 0 -0.915406 0.713570 3.170561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452204 0.000000 3 C 2.439817 1.364088 0.000000 4 O 3.558418 2.296407 1.214968 0.000000 5 H 1.092547 2.101172 3.271118 4.363977 0.000000 6 H 1.090460 2.089922 2.546500 3.747579 1.770179 7 H 1.096134 2.112102 3.023192 3.996965 1.775374 8 H 2.558660 2.053032 1.104938 2.031324 3.416783 9 C 2.471008 1.455064 2.427863 2.791455 2.766663 10 H 2.732830 2.091263 3.262450 3.739797 2.577474 11 H 2.774083 2.116880 2.998482 3.271277 3.177323 12 H 3.381887 2.078190 2.515049 2.406385 3.732447 6 7 8 9 10 6 H 0.000000 7 H 1.774960 0.000000 8 H 2.176738 3.206652 0.000000 9 C 3.393498 2.752888 3.382372 0.000000 10 H 3.721303 3.104778 4.099985 1.091927 0.000000 11 H 3.748377 2.604626 3.914754 1.096189 1.777604 12 H 4.164868 3.732930 3.593210 1.087150 1.783491 11 12 11 H 0.000000 12 H 1.772731 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8572945 4.2401687 3.0072357 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.8486877723 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.71D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.003199 0.012982 -0.003996 Rot= 0.999988 -0.002268 0.001495 0.004084 Ang= -0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.593352455 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001740666 0.003482529 -0.001330805 2 7 -0.002152367 -0.002820134 0.002113774 3 6 -0.000481805 -0.005910819 -0.000951733 4 8 0.000979741 0.005048840 0.000058839 5 1 -0.000025819 0.000000588 0.000001881 6 1 -0.000006658 0.000006026 -0.000034680 7 1 0.000012199 -0.000012109 -0.000036757 8 1 0.000020832 0.000035106 0.000024365 9 6 -0.000054994 0.000040893 0.000229957 10 1 -0.000036650 0.000019776 -0.000019434 11 1 0.000056090 0.000046556 -0.000016601 12 1 -0.000051235 0.000062748 -0.000038806 ------------------------------------------------------------------- Cartesian Forces: Max 0.005910819 RMS 0.001638020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005560538 RMS 0.001095042 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-04 DEPred=-3.64D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 5.0454D+00 6.4951D-01 Trust test= 9.69D-01 RLast= 2.17D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00300 0.00966 0.04674 0.06491 Eigenvalues --- 0.06975 0.07330 0.07511 0.12565 0.13594 Eigenvalues --- 0.14922 0.16477 0.17082 0.17787 0.18558 Eigenvalues --- 0.19501 0.23443 0.26478 0.31873 0.32292 Eigenvalues --- 0.33646 0.34027 0.34459 0.34870 0.35589 Eigenvalues --- 0.36133 0.37497 0.47474 0.864701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.28505396D-06 EMin= 1.60677159D-03 Quartic linear search produced a step of 0.01179. Iteration 1 RMS(Cart)= 0.00885761 RMS(Int)= 0.00005499 Iteration 2 RMS(Cart)= 0.00005720 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74427 0.00011 0.00003 0.00034 0.00037 2.74464 R2 2.06461 0.00001 -0.00001 -0.00004 -0.00005 2.06456 R3 2.06067 0.00001 0.00000 0.00003 0.00004 2.06071 R4 2.07139 0.00001 0.00000 0.00006 0.00006 2.07146 R5 2.57775 0.00018 0.00004 0.00069 0.00073 2.57848 R6 2.74967 0.00018 0.00002 0.00048 0.00050 2.75018 R7 2.29596 -0.00017 -0.00001 -0.00026 -0.00028 2.29568 R8 2.08803 -0.00000 0.00000 -0.00009 -0.00009 2.08794 R9 2.06344 0.00004 -0.00001 0.00005 0.00003 2.06348 R10 2.07150 -0.00007 0.00001 -0.00015 -0.00014 2.07135 R11 2.05442 -0.00003 -0.00000 -0.00009 -0.00009 2.05432 A1 1.92896 -0.00003 -0.00002 -0.00061 -0.00063 1.92833 A2 1.91535 0.00004 0.00000 0.00014 0.00015 1.91549 A3 1.94057 0.00005 -0.00000 0.00079 0.00078 1.94135 A4 1.89134 -0.00001 -0.00000 -0.00007 -0.00008 1.89127 A5 1.89227 -0.00002 0.00002 -0.00006 -0.00004 1.89223 A6 1.89427 -0.00003 0.00001 -0.00020 -0.00020 1.89407 A7 2.09502 -0.00041 -0.00018 -0.00018 -0.00037 2.09465 A8 2.03175 0.00114 0.00005 0.00075 0.00079 2.03254 A9 2.07465 -0.00023 -0.00018 0.00005 -0.00014 2.07451 A10 2.19476 -0.00017 0.00002 -0.00083 -0.00082 2.19394 A11 1.95623 0.00014 0.00001 0.00045 0.00045 1.95668 A12 2.13214 0.00008 0.00001 0.00038 0.00038 2.13252 A13 1.91219 -0.00000 -0.00004 -0.00074 -0.00079 1.91140 A14 1.94375 -0.00004 0.00003 0.00047 0.00050 1.94425 A15 1.89899 0.00007 0.00003 0.00039 0.00042 1.89940 A16 1.89648 0.00000 0.00001 0.00009 0.00011 1.89658 A17 1.91745 -0.00005 0.00001 -0.00026 -0.00025 1.91720 A18 1.89491 0.00001 -0.00004 0.00004 0.00001 1.89491 D1 -2.48792 0.00058 -0.00086 -0.00662 -0.00748 -2.49540 D2 1.08159 -0.00061 0.00002 -0.00816 -0.00814 1.07345 D3 -0.40301 0.00057 -0.00087 -0.00700 -0.00787 -0.41088 D4 -3.11668 -0.00062 0.00001 -0.00854 -0.00854 -3.12522 D5 1.69287 0.00059 -0.00086 -0.00666 -0.00752 1.68535 D6 -1.02080 -0.00060 0.00001 -0.00820 -0.00819 -1.02899 D7 -2.72272 -0.00556 -0.00000 0.00000 -0.00000 -2.72272 D8 0.40703 -0.00074 0.00100 0.00009 0.00108 0.40811 D9 -0.01943 -0.00401 -0.00085 0.00175 0.00091 -0.01853 D10 3.11032 0.00081 0.00014 0.00184 0.00198 3.11230 D11 -1.03519 0.00059 0.00004 0.01791 0.01794 -1.01725 D12 1.06340 0.00057 0.00004 0.01783 0.01788 1.08127 D13 -3.13175 0.00061 0.00003 0.01843 0.01846 -3.11329 D14 2.52911 -0.00053 0.00090 0.01644 0.01734 2.54645 D15 -1.65549 -0.00055 0.00091 0.01637 0.01728 -1.63821 D16 0.43255 -0.00052 0.00090 0.01696 0.01786 0.45041 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.030829 0.001800 NO RMS Displacement 0.008858 0.001200 NO Predicted change in Energy=-2.308895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121318 -0.247970 0.026724 2 7 0 0.042078 0.176757 1.405991 3 6 0 1.194944 -0.110959 2.076741 4 8 0 1.311763 -0.192495 3.283181 5 1 0 -0.663692 0.508924 -0.544710 6 1 0 0.857047 -0.390133 -0.433427 7 1 0 -0.675608 -1.191650 -0.035023 8 1 0 2.044234 -0.279902 1.390487 9 6 0 -1.179471 0.389641 2.167888 10 1 0 -1.793495 1.142757 1.669755 11 1 0 -1.761601 -0.534855 2.256741 12 1 0 -0.915567 0.729884 3.166075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452401 0.000000 3 C 2.440059 1.364473 0.000000 4 O 3.558274 2.296147 1.214822 0.000000 5 H 1.092518 2.100876 3.272734 4.364305 0.000000 6 H 1.090480 2.090215 2.548148 3.749534 1.770123 7 H 1.096167 2.112849 3.020994 3.994801 1.775352 8 H 2.559392 2.053633 1.104889 2.031365 3.420541 9 C 2.472007 1.455331 2.428323 2.790879 2.763773 10 H 2.725776 2.090947 3.266223 3.745487 2.565552 11 H 2.783129 2.117409 2.992197 3.258275 3.184809 12 H 3.382685 2.078684 2.519509 2.413607 3.725880 6 7 8 9 10 6 H 0.000000 7 H 1.774876 0.000000 8 H 2.179043 3.203265 0.000000 9 C 3.394450 2.758111 3.383033 0.000000 10 H 3.714634 3.099258 4.102453 1.091946 0.000000 11 H 3.757029 2.619722 3.911493 1.096113 1.777625 12 H 4.165695 3.741243 3.596221 1.087101 1.783310 11 12 11 H 0.000000 12 H 1.772632 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8517369 4.2407979 3.0069331 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.8315186924 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.71D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.001058 0.002029 0.000236 Rot= 0.999999 -0.000745 0.000281 0.000857 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.593354774 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001674128 0.003445333 -0.001221639 2 7 -0.001891241 -0.002757692 0.002076129 3 6 -0.000905627 -0.005663389 -0.001169157 4 8 0.001046744 0.004974247 0.000261319 5 1 0.000006065 0.000000574 -0.000002980 6 1 -0.000003835 -0.000004420 0.000004506 7 1 -0.000015600 -0.000000013 -0.000015174 8 1 0.000010544 -0.000002359 -0.000011997 9 6 0.000073619 -0.000009565 0.000055984 10 1 0.000027982 -0.000000744 0.000001769 11 1 0.000007844 0.000012942 0.000007539 12 1 -0.000030625 0.000005087 0.000013702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005663389 RMS 0.001597196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005485556 RMS 0.001078514 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 35 out of 61 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 DE= -2.32D-06 DEPred=-2.31D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 5.0454D+00 1.4363D-01 Trust test= 1.00D+00 RLast= 4.79D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00157 0.00316 0.00955 0.04652 0.06478 Eigenvalues --- 0.06974 0.07328 0.07513 0.12565 0.13588 Eigenvalues --- 0.14928 0.16466 0.16983 0.17794 0.18574 Eigenvalues --- 0.19450 0.23168 0.25627 0.31872 0.32059 Eigenvalues --- 0.33561 0.34025 0.34456 0.34859 0.35594 Eigenvalues --- 0.36043 0.37331 0.50102 0.863461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.04843786D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92078 0.07922 Iteration 1 RMS(Cart)= 0.00101765 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74464 -0.00002 -0.00003 -0.00005 -0.00008 2.74456 R2 2.06456 -0.00000 0.00000 0.00002 0.00003 2.06459 R3 2.06071 -0.00000 -0.00000 -0.00001 -0.00001 2.06070 R4 2.07146 0.00001 -0.00000 0.00000 -0.00000 2.07145 R5 2.57848 -0.00018 -0.00006 -0.00023 -0.00029 2.57819 R6 2.75018 -0.00002 -0.00004 -0.00003 -0.00007 2.75010 R7 2.29568 0.00003 0.00002 0.00006 0.00008 2.29576 R8 2.08794 0.00002 0.00001 0.00001 0.00002 2.08796 R9 2.06348 -0.00002 -0.00000 0.00001 0.00001 2.06348 R10 2.07135 -0.00001 0.00001 -0.00009 -0.00007 2.07128 R11 2.05432 0.00001 0.00001 -0.00000 0.00000 2.05432 A1 1.92833 -0.00000 0.00005 0.00010 0.00015 1.92848 A2 1.91549 -0.00001 -0.00001 -0.00003 -0.00004 1.91545 A3 1.94135 0.00002 -0.00006 0.00008 0.00002 1.94137 A4 1.89127 -0.00000 0.00001 -0.00000 0.00000 1.89127 A5 1.89223 -0.00001 0.00000 -0.00009 -0.00009 1.89214 A6 1.89407 -0.00000 0.00002 -0.00006 -0.00004 1.89402 A7 2.09465 -0.00031 0.00003 -0.00013 -0.00010 2.09454 A8 2.03254 0.00109 -0.00006 0.00059 0.00053 2.03307 A9 2.07451 -0.00031 0.00001 -0.00003 -0.00002 2.07449 A10 2.19394 -0.00008 0.00006 -0.00031 -0.00024 2.19370 A11 1.95668 0.00006 -0.00004 0.00022 0.00019 1.95687 A12 2.13252 0.00007 -0.00003 0.00008 0.00005 2.13257 A13 1.91140 -0.00004 0.00006 -0.00014 -0.00008 1.91132 A14 1.94425 0.00001 -0.00004 0.00004 0.00000 1.94425 A15 1.89940 0.00005 -0.00003 0.00023 0.00020 1.89960 A16 1.89658 0.00001 -0.00001 0.00006 0.00005 1.89663 A17 1.91720 -0.00001 0.00002 -0.00024 -0.00022 1.91699 A18 1.89491 -0.00002 -0.00000 0.00004 0.00004 1.89495 D1 -2.49540 0.00057 0.00059 0.00200 0.00260 -2.49280 D2 1.07345 -0.00055 0.00065 0.00094 0.00159 1.07504 D3 -0.41088 0.00056 0.00062 0.00204 0.00266 -0.40821 D4 -3.12522 -0.00056 0.00068 0.00098 0.00166 -3.12356 D5 1.68535 0.00057 0.00060 0.00200 0.00259 1.68794 D6 -1.02899 -0.00055 0.00065 0.00094 0.00159 -1.02740 D7 -2.72272 -0.00549 0.00000 0.00000 0.00000 -2.72272 D8 0.40811 -0.00074 -0.00009 -0.00017 -0.00025 0.40786 D9 -0.01853 -0.00400 -0.00007 0.00123 0.00116 -0.01736 D10 3.11230 0.00074 -0.00016 0.00107 0.00091 3.11321 D11 -1.01725 0.00055 -0.00142 0.00104 -0.00039 -1.01764 D12 1.08127 0.00054 -0.00142 0.00104 -0.00037 1.08090 D13 -3.11329 0.00056 -0.00146 0.00127 -0.00019 -3.11349 D14 2.54645 -0.00055 -0.00137 0.00002 -0.00136 2.54509 D15 -1.63821 -0.00056 -0.00137 0.00002 -0.00135 -1.63955 D16 0.45041 -0.00055 -0.00142 0.00025 -0.00117 0.44925 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003282 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-1.725524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121257 -0.248177 0.026656 2 7 0 0.041775 0.176373 1.405975 3 6 0 1.194876 -0.110399 2.076416 4 8 0 1.311649 -0.192099 3.282891 5 1 0 -0.662097 0.509404 -0.545350 6 1 0 0.857240 -0.391870 -0.432724 7 1 0 -0.676896 -1.191039 -0.035456 8 1 0 2.044310 -0.278633 1.390149 9 6 0 -1.179518 0.389322 2.168189 10 1 0 -1.793339 1.142868 1.670449 11 1 0 -1.761911 -0.534989 2.256763 12 1 0 -0.915517 0.729238 3.166463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452358 0.000000 3 C 2.439817 1.364321 0.000000 4 O 3.558010 2.295902 1.214863 0.000000 5 H 1.092532 2.100956 3.272028 4.363853 0.000000 6 H 1.090474 2.090142 2.547353 3.748625 1.770131 7 H 1.096167 2.112824 3.021807 3.995450 1.775307 8 H 2.559242 2.053637 1.104899 2.031441 3.419327 9 C 2.472344 1.455293 2.428146 2.790434 2.765039 10 H 2.726338 2.090862 3.265718 3.744737 2.567246 11 H 2.783413 2.117348 2.992556 3.258417 3.186250 12 H 3.382984 2.078795 2.519316 2.413024 3.726943 6 7 8 9 10 6 H 0.000000 7 H 1.774842 0.000000 8 H 2.178261 3.204652 0.000000 9 C 3.394612 2.757938 3.382983 0.000000 10 H 3.715417 3.098980 4.102046 1.091949 0.000000 11 H 3.756831 2.619529 3.912040 1.096074 1.777626 12 H 4.165777 3.741215 3.596063 1.087102 1.783177 11 12 11 H 0.000000 12 H 1.772627 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8504707 4.2417661 3.0072470 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.8373816279 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.71D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000322 -0.000230 -0.000103 Rot= 1.000000 0.000031 -0.000028 -0.000086 Ang= 0.01 deg. 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) = -248.593354980 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001611030 0.003471774 -0.001245383 2 7 -0.001872019 -0.002734576 0.002034115 3 6 -0.000861289 -0.005716649 -0.001039734 4 8 0.001096515 0.004989198 0.000238933 5 1 -0.000000542 -0.000000141 -0.000006067 6 1 -0.000003790 0.000001068 0.000005869 7 1 -0.000005838 -0.000002284 -0.000001566 8 1 0.000000688 -0.000003810 -0.000003791 9 6 0.000030874 0.000016850 0.000010903 10 1 0.000011042 -0.000008995 -0.000008205 11 1 -0.000003513 -0.000002243 0.000010827 12 1 -0.000003158 -0.000010191 0.000004098 ------------------------------------------------------------------- Cartesian Forces: Max 0.005716649 RMS 0.001598403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005495018 RMS 0.001079658 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 35 out of 61 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= -2.06D-07 DEPred=-1.73D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.05D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00157 0.00296 0.00948 0.04682 0.06545 Eigenvalues --- 0.06996 0.07351 0.07526 0.12507 0.13549 Eigenvalues --- 0.14947 0.16213 0.16749 0.17786 0.18496 Eigenvalues --- 0.19733 0.22238 0.24799 0.31792 0.32162 Eigenvalues --- 0.33619 0.34045 0.34499 0.34856 0.35607 Eigenvalues --- 0.36066 0.37913 0.45988 0.863141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.04726631D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40040 -0.34692 -0.05348 Iteration 1 RMS(Cart)= 0.00046284 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74456 -0.00001 -0.00001 -0.00006 -0.00007 2.74449 R2 2.06459 0.00000 0.00001 0.00001 0.00002 2.06461 R3 2.06070 -0.00001 -0.00000 -0.00001 -0.00002 2.06068 R4 2.07145 0.00000 0.00000 0.00001 0.00002 2.07147 R5 2.57819 -0.00004 -0.00008 -0.00001 -0.00008 2.57811 R6 2.75010 -0.00002 -0.00000 -0.00005 -0.00005 2.75006 R7 2.29576 0.00001 0.00002 0.00001 0.00003 2.29578 R8 2.08796 0.00000 0.00000 0.00001 0.00001 2.08797 R9 2.06348 -0.00001 0.00000 -0.00002 -0.00002 2.06347 R10 2.07128 0.00001 -0.00004 0.00004 0.00001 2.07129 R11 2.05432 -0.00000 -0.00000 -0.00001 -0.00001 2.05431 A1 1.92848 0.00001 0.00003 0.00007 0.00010 1.92857 A2 1.91545 -0.00001 -0.00001 -0.00004 -0.00005 1.91540 A3 1.94137 0.00000 0.00005 -0.00004 0.00001 1.94138 A4 1.89127 -0.00000 -0.00000 0.00001 0.00000 1.89127 A5 1.89214 -0.00000 -0.00004 -0.00000 -0.00004 1.89210 A6 1.89402 0.00000 -0.00003 0.00001 -0.00002 1.89400 A7 2.09454 -0.00025 -0.00006 0.00008 0.00002 2.09457 A8 2.03307 0.00099 0.00025 -0.00003 0.00022 2.03329 A9 2.07449 -0.00027 -0.00002 -0.00014 -0.00015 2.07434 A10 2.19370 0.00000 -0.00014 0.00009 -0.00005 2.19365 A11 1.95687 0.00002 0.00010 -0.00007 0.00003 1.95690 A12 2.13257 0.00003 0.00004 -0.00003 0.00002 2.13259 A13 1.91132 -0.00002 -0.00007 -0.00004 -0.00011 1.91121 A14 1.94425 0.00001 0.00003 0.00003 0.00006 1.94432 A15 1.89960 0.00001 0.00010 -0.00005 0.00005 1.89965 A16 1.89663 0.00000 0.00002 -0.00002 0.00000 1.89663 A17 1.91699 0.00001 -0.00010 0.00018 0.00008 1.91706 A18 1.89495 -0.00001 0.00002 -0.00010 -0.00008 1.89487 D1 -2.49280 0.00057 0.00064 0.00001 0.00065 -2.49215 D2 1.07504 -0.00056 0.00020 0.00026 0.00046 1.07549 D3 -0.40821 0.00056 0.00065 0.00003 0.00068 -0.40753 D4 -3.12356 -0.00056 0.00021 0.00028 0.00049 -3.12307 D5 1.68794 0.00056 0.00064 -0.00001 0.00063 1.68857 D6 -1.02740 -0.00056 0.00020 0.00024 0.00044 -1.02697 D7 -2.72272 -0.00550 0.00000 0.00000 0.00000 -2.72272 D8 0.40786 -0.00073 -0.00004 -0.00011 -0.00016 0.40770 D9 -0.01736 -0.00404 0.00051 -0.00023 0.00029 -0.01708 D10 3.11321 0.00072 0.00047 -0.00034 0.00013 3.11334 D11 -1.01764 0.00056 0.00081 0.00005 0.00085 -1.01679 D12 1.08090 0.00056 0.00081 0.00002 0.00082 1.08172 D13 -3.11349 0.00055 0.00091 -0.00011 0.00079 -3.11269 D14 2.54509 -0.00055 0.00038 0.00024 0.00062 2.54572 D15 -1.63955 -0.00056 0.00039 0.00021 0.00059 -1.63896 D16 0.44925 -0.00056 0.00049 0.00007 0.00056 0.44981 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001541 0.001800 YES RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-1.670987D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4524 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3643 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4553 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2149 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0961 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4935 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7473 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2322 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.3617 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.4118 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.5196 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.0085 -DE/DX = -0.0002 ! ! A8 A(1,2,9) 116.4863 -DE/DX = 0.001 ! ! A9 A(3,2,9) 118.8595 -DE/DX = -0.0003 ! ! A10 A(2,3,4) 125.6895 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.1201 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1873 -DE/DX = 0.0 ! ! A13 A(2,9,10) 109.5108 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.3976 -DE/DX = 0.0 ! ! A15 A(2,9,12) 108.839 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.6689 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8352 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5729 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -142.8269 -DE/DX = 0.0006 ! ! D2 D(5,1,2,9) 61.595 -DE/DX = -0.0006 ! ! D3 D(6,1,2,3) -23.3888 -DE/DX = 0.0006 ! ! D4 D(6,1,2,9) -178.9668 -DE/DX = -0.0006 ! ! D5 D(7,1,2,3) 96.7121 -DE/DX = 0.0006 ! ! D6 D(7,1,2,9) -58.8659 -DE/DX = -0.0006 ! ! D7 D(1,2,3,4) -156.0001 -DE/DX = -0.0055 ! ! D8 D(1,2,3,8) 23.3686 -DE/DX = -0.0007 ! ! D9 D(9,2,3,4) -0.9948 -DE/DX = -0.004 ! ! D10 D(9,2,3,8) 178.3739 -DE/DX = 0.0007 ! ! D11 D(1,2,9,10) -58.3065 -DE/DX = 0.0006 ! ! D12 D(1,2,9,11) 61.9309 -DE/DX = 0.0006 ! ! D13 D(1,2,9,12) -178.3896 -DE/DX = 0.0006 ! ! D14 D(3,2,9,10) 145.8231 -DE/DX = -0.0006 ! ! D15 D(3,2,9,11) -93.9395 -DE/DX = -0.0006 ! ! D16 D(3,2,9,12) 25.7399 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01351617 RMS(Int)= 0.01016720 Iteration 2 RMS(Cart)= 0.00029105 RMS(Int)= 0.01016309 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.01016309 Iteration 1 RMS(Cart)= 0.00574150 RMS(Int)= 0.00430278 Iteration 2 RMS(Cart)= 0.00243584 RMS(Int)= 0.00479845 Iteration 3 RMS(Cart)= 0.00103166 RMS(Int)= 0.00525931 Iteration 4 RMS(Cart)= 0.00043664 RMS(Int)= 0.00548725 Iteration 5 RMS(Cart)= 0.00018475 RMS(Int)= 0.00558871 Iteration 6 RMS(Cart)= 0.00007816 RMS(Int)= 0.00563247 Iteration 7 RMS(Cart)= 0.00003307 RMS(Int)= 0.00565113 Iteration 8 RMS(Cart)= 0.00001399 RMS(Int)= 0.00565905 Iteration 9 RMS(Cart)= 0.00000592 RMS(Int)= 0.00566240 Iteration 10 RMS(Cart)= 0.00000250 RMS(Int)= 0.00566382 Iteration 11 RMS(Cart)= 0.00000106 RMS(Int)= 0.00566442 Iteration 12 RMS(Cart)= 0.00000045 RMS(Int)= 0.00566468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124610 -0.247818 0.034407 2 7 0 0.051382 0.195089 1.406317 3 6 0 1.204536 -0.088123 2.078089 4 8 0 1.302021 -0.251681 3.278167 5 1 0 -0.672456 0.501234 -0.542177 6 1 0 0.849543 -0.395941 -0.432722 7 1 0 -0.679156 -1.192355 -0.009785 8 1 0 2.053156 -0.258834 1.391418 9 6 0 -1.176855 0.394837 2.160875 10 1 0 -1.797305 1.138892 1.657124 11 1 0 -1.747966 -0.536525 2.249162 12 1 0 -0.922977 0.741226 3.159546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452335 0.000000 3 C 2.443106 1.364276 0.000000 4 O 3.543624 2.295109 1.215089 0.000000 5 H 1.092549 2.101022 3.276619 4.365829 0.000000 6 H 1.090469 2.090081 2.554397 3.741156 1.770136 7 H 1.096186 2.112825 3.021066 3.952285 1.775310 8 H 2.565982 2.052649 1.104906 2.030782 3.427164 9 C 2.458067 1.455275 2.431280 2.794844 2.751768 10 H 2.711842 2.090768 3.270141 3.763947 2.551238 11 H 2.761119 2.117380 2.991253 3.231471 3.166265 12 H 3.373736 2.078811 2.526594 2.439375 3.717944 6 7 8 9 10 6 H 0.000000 7 H 1.774844 0.000000 8 H 2.189742 3.209418 0.000000 9 C 3.385020 2.734711 3.384128 0.000000 10 H 3.705262 3.076289 4.104910 1.091944 0.000000 11 H 3.736217 2.583661 3.906579 1.096083 1.777630 12 H 4.164056 3.720597 3.603299 1.087099 1.783216 11 12 11 H 0.000000 12 H 1.772584 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8449660 4.2440964 3.0221005 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.9087037837 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.66D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.007441 0.023376 -0.001359 Rot= 0.999985 -0.004424 0.000863 0.003234 Ang= -0.64 deg. 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) = -248.591862714 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003829865 0.004505288 -0.002185124 2 7 -0.004399579 0.000338071 0.001306003 3 6 -0.003438684 -0.017654797 -0.002427155 4 8 0.002239718 0.010037988 0.001092135 5 1 -0.000025416 -0.000056550 -0.000076367 6 1 0.000050321 -0.000095382 -0.000286464 7 1 0.000150981 -0.000052858 0.000395054 8 1 0.000832688 0.003086870 0.000225225 9 6 0.000952714 -0.000036895 0.001626562 10 1 0.000113307 0.000001299 -0.000053611 11 1 0.000043396 -0.000031080 0.000169084 12 1 -0.000349312 -0.000041955 0.000214656 ------------------------------------------------------------------- Cartesian Forces: Max 0.017654797 RMS 0.003769851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010931830 RMS 0.002327361 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00157 0.00296 0.00954 0.04716 0.06544 Eigenvalues --- 0.06996 0.07351 0.07525 0.12505 0.13546 Eigenvalues --- 0.14948 0.16224 0.16748 0.17755 0.18476 Eigenvalues --- 0.19630 0.22242 0.24804 0.31788 0.32162 Eigenvalues --- 0.33612 0.34045 0.34499 0.34857 0.35606 Eigenvalues --- 0.36060 0.37862 0.45985 0.863151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.97200980D-04 EMin= 1.57375466D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02159181 RMS(Int)= 0.00062235 Iteration 2 RMS(Cart)= 0.00068167 RMS(Int)= 0.00033802 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00033802 Iteration 1 RMS(Cart)= 0.00005022 RMS(Int)= 0.00003673 Iteration 2 RMS(Cart)= 0.00002110 RMS(Int)= 0.00004096 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00004486 Iteration 4 RMS(Cart)= 0.00000372 RMS(Int)= 0.00004677 Iteration 5 RMS(Cart)= 0.00000156 RMS(Int)= 0.00004761 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00004797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74452 0.00024 0.00000 0.00321 0.00321 2.74772 R2 2.06462 0.00001 0.00000 -0.00088 -0.00088 2.06374 R3 2.06069 0.00018 0.00000 0.00032 0.00032 2.06101 R4 2.07149 -0.00005 0.00000 0.00023 0.00023 2.07173 R5 2.57811 0.00008 0.00000 0.00422 0.00422 2.58233 R6 2.75007 0.00036 0.00000 0.00261 0.00261 2.75268 R7 2.29619 -0.00009 0.00000 -0.00132 -0.00132 2.29487 R8 2.08797 0.00002 0.00000 0.00010 0.00010 2.08806 R9 2.06348 -0.00004 0.00000 -0.00072 -0.00072 2.06275 R10 2.07130 0.00002 0.00000 0.00035 0.00035 2.07164 R11 2.05432 0.00010 0.00000 -0.00003 -0.00003 2.05429 A1 1.92858 0.00022 0.00000 -0.00173 -0.00173 1.92685 A2 1.91540 0.00043 0.00000 0.00067 0.00067 1.91607 A3 1.94138 -0.00069 0.00000 -0.00038 -0.00038 1.94100 A4 1.89126 -0.00015 0.00000 -0.00031 -0.00031 1.89095 A5 1.89210 0.00019 0.00000 0.00152 0.00152 1.89362 A6 1.89401 0.00000 0.00000 0.00027 0.00027 1.89428 A7 2.09931 -0.00176 0.00000 -0.01792 -0.01849 2.08082 A8 2.01459 0.00437 0.00000 0.00788 0.00692 2.02151 A9 2.07895 -0.00203 0.00000 -0.01671 -0.01731 2.06164 A10 2.19208 0.00102 0.00000 0.00274 0.00174 2.19381 A11 1.95546 0.00026 0.00000 0.00259 0.00159 1.95705 A12 2.13103 -0.00012 0.00000 0.00213 0.00112 2.13214 A13 1.91122 -0.00025 0.00000 -0.00343 -0.00343 1.90780 A14 1.94431 -0.00002 0.00000 0.00244 0.00244 1.94676 A15 1.89965 0.00058 0.00000 0.00278 0.00278 1.90243 A16 1.89663 0.00009 0.00000 0.00141 0.00141 1.89804 A17 1.91706 -0.00011 0.00000 -0.00080 -0.00080 1.91626 A18 1.89488 -0.00031 0.00000 -0.00244 -0.00244 1.89244 D1 -2.50293 0.00030 0.00000 -0.06455 -0.06465 -2.56758 D2 1.08625 -0.00062 0.00000 0.00176 0.00186 1.08811 D3 -0.41832 0.00052 0.00000 -0.06559 -0.06569 -0.48401 D4 -3.11232 -0.00040 0.00000 0.00072 0.00082 -3.11151 D5 1.67779 0.00037 0.00000 -0.06506 -0.06515 1.61264 D6 -1.01622 -0.00056 0.00000 0.00126 0.00135 -1.01486 D7 -2.61800 -0.01093 0.00000 0.00000 -0.00000 -2.61800 D8 0.42170 0.00182 0.00000 0.08212 0.08181 0.50351 D9 0.05975 -0.00837 0.00000 -0.06257 -0.06194 -0.00219 D10 3.09944 0.00438 0.00000 0.01955 0.01987 3.11931 D11 -1.02735 0.00054 0.00000 0.00361 0.00349 -1.02386 D12 1.07116 0.00048 0.00000 0.00466 0.00454 1.07571 D13 -3.12325 0.00047 0.00000 0.00495 0.00483 -3.11842 D14 2.55629 -0.00042 0.00000 0.06953 0.06965 2.62594 D15 -1.62838 -0.00048 0.00000 0.07059 0.07070 -1.55768 D16 0.46039 -0.00049 0.00000 0.07087 0.07099 0.53139 Item Value Threshold Converged? Maximum Force 0.003303 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.055939 0.001800 NO RMS Displacement 0.021804 0.001200 NO Predicted change in Energy=-3.582255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121111 -0.243381 0.029448 2 7 0 0.051843 0.216292 1.398023 3 6 0 1.190883 -0.117724 2.075050 4 8 0 1.281183 -0.274742 3.275856 5 1 0 -0.683864 0.491135 -0.550587 6 1 0 0.853736 -0.378083 -0.440685 7 1 0 -0.658732 -1.198256 -0.003303 8 1 0 2.052511 -0.256198 1.397296 9 6 0 -1.172832 0.402475 2.164410 10 1 0 -1.810057 1.128283 1.655826 11 1 0 -1.726498 -0.537446 2.273044 12 1 0 -0.917747 0.767646 3.156042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454032 0.000000 3 C 2.433435 1.366508 0.000000 4 O 3.536464 2.297531 1.214390 0.000000 5 H 1.092082 2.100924 3.283193 4.369169 0.000000 6 H 1.090640 2.092166 2.551544 3.742468 1.769698 7 H 1.096310 2.114138 2.984657 3.920336 1.776005 8 H 2.568230 2.055704 1.104956 2.030832 3.441003 9 C 2.466031 1.456655 2.421930 2.777791 2.760101 10 H 2.716450 2.089225 3.276267 3.761480 2.557837 11 H 2.774430 2.120444 2.954062 3.181319 3.180874 12 H 3.381182 2.082001 2.529575 2.436436 3.724280 6 7 8 9 10 6 H 0.000000 7 H 1.775259 0.000000 8 H 2.197747 3.193743 0.000000 9 C 3.391573 2.743286 3.380112 0.000000 10 H 3.709486 3.080754 4.111332 1.091563 0.000000 11 H 3.747976 2.599722 3.889338 1.096265 1.778367 12 H 4.169807 3.730057 3.600539 1.087085 1.782392 11 12 11 H 0.000000 12 H 1.771166 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8109360 4.2678033 3.0339854 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.9768370593 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.66D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.001571 0.011928 -0.005060 Rot= 0.999988 -0.002283 0.001467 0.004066 Ang= -0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.592210895 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002329709 0.004318368 -0.001799028 2 7 -0.002979773 -0.003307572 0.002935982 3 6 -0.000665759 -0.007575068 -0.001734419 4 8 0.001403024 0.006400903 0.000581931 5 1 -0.000038055 0.000003105 -0.000027386 6 1 -0.000010978 0.000016726 -0.000003974 7 1 0.000010319 -0.000012270 -0.000003382 8 1 -0.000008687 0.000019787 0.000016090 9 6 -0.000044334 0.000163571 0.000102995 10 1 -0.000036668 -0.000023267 -0.000052536 11 1 0.000023337 0.000002080 0.000009290 12 1 0.000017866 -0.000006362 -0.000025564 ------------------------------------------------------------------- Cartesian Forces: Max 0.007575068 RMS 0.002107608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007144800 RMS 0.001400022 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.48D-04 DEPred=-3.58D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D+00 5.9541D-01 Trust test= 9.72D-01 RLast= 1.98D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00298 0.00978 0.04661 0.06539 Eigenvalues --- 0.06994 0.07357 0.07522 0.12496 0.13539 Eigenvalues --- 0.14952 0.16247 0.16742 0.17679 0.18440 Eigenvalues --- 0.19384 0.22209 0.24820 0.31780 0.32154 Eigenvalues --- 0.33598 0.34046 0.34501 0.34857 0.35602 Eigenvalues --- 0.36040 0.37752 0.45987 0.863151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.76714814D-06 EMin= 1.57102367D-03 Quartic linear search produced a step of 0.00599. Iteration 1 RMS(Cart)= 0.00856119 RMS(Int)= 0.00005427 Iteration 2 RMS(Cart)= 0.00005677 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74772 0.00009 0.00002 0.00011 0.00013 2.74786 R2 2.06374 0.00004 -0.00001 0.00004 0.00003 2.06377 R3 2.06101 -0.00001 0.00000 -0.00001 -0.00001 2.06101 R4 2.07173 0.00001 0.00000 0.00008 0.00008 2.07181 R5 2.58233 0.00033 0.00003 0.00064 0.00066 2.58299 R6 2.75268 0.00007 0.00002 0.00019 0.00020 2.75288 R7 2.29487 -0.00015 -0.00001 -0.00022 -0.00022 2.29464 R8 2.08806 -0.00002 0.00000 -0.00007 -0.00006 2.08800 R9 2.06275 0.00003 -0.00000 -0.00002 -0.00003 2.06273 R10 2.07164 -0.00001 0.00000 -0.00004 -0.00004 2.07160 R11 2.05429 -0.00002 -0.00000 -0.00006 -0.00006 2.05424 A1 1.92685 0.00002 -0.00001 -0.00020 -0.00021 1.92664 A2 1.91607 0.00000 0.00000 -0.00004 -0.00004 1.91603 A3 1.94100 0.00000 -0.00000 0.00050 0.00050 1.94149 A4 1.89095 -0.00001 -0.00000 -0.00000 -0.00001 1.89094 A5 1.89362 -0.00001 0.00001 -0.00008 -0.00007 1.89355 A6 1.89428 -0.00000 0.00000 -0.00019 -0.00019 1.89409 A7 2.08082 -0.00038 -0.00011 0.00026 0.00014 2.08097 A8 2.02151 0.00152 0.00004 0.00108 0.00112 2.02263 A9 2.06164 -0.00036 -0.00010 -0.00023 -0.00034 2.06130 A10 2.19381 -0.00000 0.00001 -0.00056 -0.00056 2.19325 A11 1.95705 0.00006 0.00001 0.00015 0.00015 1.95720 A12 2.13214 0.00005 0.00001 0.00041 0.00041 2.13256 A13 1.90780 -0.00000 -0.00002 -0.00082 -0.00084 1.90696 A14 1.94676 -0.00002 0.00001 0.00055 0.00057 1.94733 A15 1.90243 -0.00002 0.00002 0.00020 0.00022 1.90265 A16 1.89804 -0.00000 0.00001 0.00009 0.00010 1.89814 A17 1.91626 0.00004 -0.00000 0.00029 0.00028 1.91654 A18 1.89244 0.00001 -0.00001 -0.00031 -0.00032 1.89212 D1 -2.56758 0.00071 -0.00039 -0.00480 -0.00518 -2.57276 D2 1.08811 -0.00075 0.00001 -0.00694 -0.00692 1.08118 D3 -0.48401 0.00071 -0.00039 -0.00495 -0.00534 -0.48935 D4 -3.11151 -0.00074 0.00000 -0.00709 -0.00709 -3.11859 D5 1.61264 0.00071 -0.00039 -0.00490 -0.00529 1.60735 D6 -1.01486 -0.00075 0.00001 -0.00704 -0.00703 -1.02189 D7 -2.61800 -0.00714 -0.00000 0.00000 0.00000 -2.61800 D8 0.50351 -0.00100 0.00049 -0.00001 0.00048 0.50398 D9 -0.00219 -0.00511 -0.00037 0.00258 0.00221 0.00002 D10 3.11931 0.00103 0.00012 0.00256 0.00269 3.12200 D11 -1.02386 0.00075 0.00002 0.01843 0.01845 -1.00540 D12 1.07571 0.00073 0.00003 0.01835 0.01838 1.09409 D13 -3.11842 0.00072 0.00003 0.01845 0.01848 -3.09994 D14 2.62594 -0.00067 0.00042 0.01617 0.01659 2.64253 D15 -1.55768 -0.00069 0.00042 0.01609 0.01652 -1.54116 D16 0.53139 -0.00070 0.00043 0.01619 0.01661 0.54800 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.029355 0.001800 NO RMS Displacement 0.008562 0.001200 NO Predicted change in Energy=-1.846142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120711 -0.241182 0.028519 2 7 0 0.051825 0.214802 1.398456 3 6 0 1.190147 -0.122412 2.075812 4 8 0 1.278539 -0.282367 3.276252 5 1 0 -0.686627 0.493288 -0.548522 6 1 0 0.854205 -0.370738 -0.442908 7 1 0 -0.654834 -1.197956 -0.007321 8 1 0 2.052375 -0.259844 1.398664 9 6 0 -1.172504 0.403277 2.165042 10 1 0 -1.814815 1.118271 1.647644 11 1 0 -1.720350 -0.538319 2.287559 12 1 0 -0.917936 0.783180 3.151224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454103 0.000000 3 C 2.433898 1.366859 0.000000 4 O 3.536575 2.297417 1.214272 0.000000 5 H 1.092101 2.100854 3.284585 4.369487 0.000000 6 H 1.090637 2.092198 2.553130 3.744332 1.769705 7 H 1.096353 2.114582 2.983319 3.918939 1.776012 8 H 2.569036 2.056086 1.104922 2.030927 3.443962 9 C 2.467047 1.456762 2.422072 2.777140 2.758189 10 H 2.709182 2.088706 3.279088 3.766030 2.546872 11 H 2.783954 2.120919 2.947679 3.168021 3.190009 12 H 3.381741 2.082231 2.533895 2.444488 3.718288 6 7 8 9 10 6 H 0.000000 7 H 1.775169 0.000000 8 H 2.199841 3.191524 0.000000 9 C 3.392351 2.747924 3.380370 0.000000 10 H 3.702867 3.073983 4.112948 1.091549 0.000000 11 H 3.756577 2.614750 3.886018 1.096243 1.778400 12 H 4.170108 3.737717 3.603069 1.087055 1.782535 11 12 11 H 0.000000 12 H 1.770917 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8073458 4.2679936 3.0336074 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.9628237500 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.66D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000904 0.001926 0.000216 Rot= 0.999999 -0.000726 0.000268 0.000789 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.592212556 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002268926 0.004228498 -0.001702991 2 7 -0.002695049 -0.003181555 0.002997153 3 6 -0.001008494 -0.007407039 -0.002044426 4 8 0.001417650 0.006366119 0.000744690 5 1 0.000005773 0.000002850 -0.000000649 6 1 -0.000000164 0.000003157 0.000008892 7 1 -0.000008311 0.000005495 -0.000000629 8 1 0.000001700 -0.000013023 0.000001284 9 6 0.000009152 0.000018130 -0.000031400 10 1 0.000004404 -0.000003465 0.000009987 11 1 -0.000006324 -0.000009539 0.000001976 12 1 0.000010737 -0.000009628 0.000016114 ------------------------------------------------------------------- Cartesian Forces: Max 0.007407039 RMS 0.002078008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007096764 RMS 0.001389473 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 36 out of 61 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 DE= -1.66D-06 DEPred=-1.85D-06 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 5.0454D+00 1.3718D-01 Trust test= 9.00D-01 RLast= 4.57D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00161 0.00297 0.01021 0.04670 0.06536 Eigenvalues --- 0.06986 0.07352 0.07528 0.12497 0.13541 Eigenvalues --- 0.14974 0.16206 0.16738 0.17691 0.18446 Eigenvalues --- 0.19394 0.22191 0.24693 0.31788 0.32143 Eigenvalues --- 0.33595 0.34045 0.34500 0.34858 0.35606 Eigenvalues --- 0.36023 0.37746 0.46595 0.862761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.18936332D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77578 0.22422 Iteration 1 RMS(Cart)= 0.00189342 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74786 -0.00000 -0.00003 0.00001 -0.00002 2.74784 R2 2.06377 -0.00000 -0.00001 0.00003 0.00003 2.06380 R3 2.06101 -0.00000 0.00000 -0.00001 -0.00001 2.06099 R4 2.07181 -0.00000 -0.00002 -0.00001 -0.00003 2.07178 R5 2.58299 -0.00004 -0.00015 0.00008 -0.00006 2.58292 R6 2.75288 -0.00002 -0.00005 -0.00002 -0.00007 2.75282 R7 2.29464 0.00000 0.00005 -0.00004 0.00001 2.29465 R8 2.08800 0.00000 0.00001 -0.00002 -0.00000 2.08799 R9 2.06273 -0.00001 0.00001 -0.00001 0.00000 2.06273 R10 2.07160 0.00001 0.00001 0.00001 0.00002 2.07162 R11 2.05424 0.00001 0.00001 0.00003 0.00004 2.05428 A1 1.92664 -0.00000 0.00005 0.00006 0.00011 1.92675 A2 1.91603 -0.00001 0.00001 -0.00007 -0.00007 1.91596 A3 1.94149 0.00001 -0.00011 0.00000 -0.00011 1.94138 A4 1.89094 0.00000 0.00000 -0.00002 -0.00002 1.89092 A5 1.89355 -0.00000 0.00001 -0.00000 0.00001 1.89357 A6 1.89409 0.00001 0.00004 0.00004 0.00008 1.89417 A7 2.08097 -0.00034 -0.00003 0.00022 0.00019 2.08115 A8 2.02263 0.00146 -0.00025 0.00024 -0.00001 2.02261 A9 2.06130 -0.00037 0.00008 0.00007 0.00014 2.06144 A10 2.19325 -0.00001 0.00012 -0.00017 -0.00005 2.19321 A11 1.95720 0.00006 -0.00003 0.00010 0.00006 1.95727 A12 2.13256 0.00005 -0.00009 0.00007 -0.00002 2.13254 A13 1.90696 0.00001 0.00019 0.00007 0.00026 1.90721 A14 1.94733 -0.00000 -0.00013 -0.00003 -0.00016 1.94717 A15 1.90265 -0.00001 -0.00005 -0.00006 -0.00011 1.90253 A16 1.89814 -0.00000 -0.00002 0.00001 -0.00001 1.89813 A17 1.91654 0.00000 -0.00006 0.00012 0.00006 1.91660 A18 1.89212 -0.00000 0.00007 -0.00010 -0.00003 1.89209 D1 -2.57276 0.00071 0.00116 0.00080 0.00197 -2.57080 D2 1.08118 -0.00069 0.00155 -0.00026 0.00129 1.08247 D3 -0.48935 0.00070 0.00120 0.00077 0.00197 -0.48739 D4 -3.11859 -0.00070 0.00159 -0.00030 0.00129 -3.11730 D5 1.60735 0.00070 0.00119 0.00077 0.00195 1.60930 D6 -1.02189 -0.00069 0.00158 -0.00030 0.00128 -1.02062 D7 -2.61800 -0.00710 -0.00000 0.00000 -0.00000 -2.61800 D8 0.50398 -0.00099 -0.00011 -0.00031 -0.00042 0.50356 D9 0.00002 -0.00514 -0.00049 0.00113 0.00064 0.00066 D10 3.12200 0.00097 -0.00060 0.00083 0.00022 3.12222 D11 -1.00540 0.00068 -0.00414 0.00057 -0.00357 -1.00897 D12 1.09409 0.00069 -0.00412 0.00061 -0.00351 1.09057 D13 -3.09994 0.00068 -0.00414 0.00042 -0.00372 -3.10366 D14 2.64253 -0.00070 -0.00372 -0.00053 -0.00425 2.63828 D15 -1.54116 -0.00069 -0.00370 -0.00049 -0.00419 -1.54536 D16 0.54800 -0.00070 -0.00372 -0.00068 -0.00440 0.54360 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006433 0.001800 NO RMS Displacement 0.001893 0.001200 NO Predicted change in Energy=-1.203487D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120845 -0.241782 0.028608 2 7 0 0.051689 0.214663 1.398380 3 6 0 1.190382 -0.121279 2.075677 4 8 0 1.279021 -0.280763 3.276168 5 1 0 -0.685841 0.492920 -0.549066 6 1 0 0.854124 -0.372501 -0.442375 7 1 0 -0.655894 -1.198038 -0.006842 8 1 0 2.052587 -0.258559 1.398474 9 6 0 -1.172607 0.403090 2.164964 10 1 0 -1.813721 1.120505 1.649436 11 1 0 -1.721907 -0.538032 2.284688 12 1 0 -0.917674 0.779776 3.152309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454093 0.000000 3 C 2.433995 1.366825 0.000000 4 O 3.536635 2.297363 1.214278 0.000000 5 H 1.092114 2.100934 3.284315 4.369402 0.000000 6 H 1.090631 2.092138 2.552795 3.743863 1.769697 7 H 1.096339 2.114484 2.984129 3.919622 1.776019 8 H 2.569168 2.056096 1.104919 2.030919 3.443345 9 C 2.466998 1.456728 2.422117 2.777212 2.758798 10 H 2.710855 2.088859 3.278467 3.764951 2.549389 11 H 2.782276 2.120787 2.949373 3.170928 3.188488 12 H 3.381719 2.082135 2.532773 2.442448 3.719705 6 7 8 9 10 6 H 0.000000 7 H 1.775205 0.000000 8 H 2.199550 3.192711 0.000000 9 C 3.392254 2.747242 3.380408 0.000000 10 H 3.704340 3.075624 4.112558 1.091550 0.000000 11 H 3.755024 2.612107 3.887196 1.096255 1.778403 12 H 4.169983 3.736377 3.602295 1.087076 1.782588 11 12 11 H 0.000000 12 H 1.770925 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8077510 4.2678537 3.0335495 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.9638043902 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.66D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000268 -0.000636 -0.000047 Rot= 1.000000 0.000167 -0.000058 -0.000178 Ang= 0.03 deg. 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) = -248.592212673 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002282091 0.004262481 -0.001700467 2 7 -0.002709957 -0.003164474 0.002973691 3 6 -0.001017490 -0.007477164 -0.002021284 4 8 0.001444332 0.006387740 0.000748834 5 1 -0.000002083 -0.000001050 0.000001008 6 1 -0.000000067 -0.000000367 0.000001290 7 1 -0.000002098 -0.000000420 -0.000000442 8 1 -0.000001240 -0.000002210 -0.000001163 9 6 0.000007922 0.000004198 0.000006071 10 1 -0.000000737 -0.000003675 -0.000004359 11 1 -0.000005691 -0.000002126 0.000000550 12 1 0.000005018 -0.000002933 -0.000003729 ------------------------------------------------------------------- Cartesian Forces: Max 0.007477164 RMS 0.002087982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007123940 RMS 0.001394770 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 36 out of 61 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= -1.17D-07 DEPred=-1.20D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.06D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00167 0.00300 0.01039 0.04610 0.06537 Eigenvalues --- 0.06999 0.07340 0.07539 0.12505 0.13542 Eigenvalues --- 0.14984 0.16112 0.16726 0.17578 0.18500 Eigenvalues --- 0.19402 0.22157 0.24741 0.31773 0.32220 Eigenvalues --- 0.33586 0.34044 0.34460 0.34897 0.35601 Eigenvalues --- 0.36102 0.37720 0.46259 0.863661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.95882295D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85901 0.11604 0.02495 Iteration 1 RMS(Cart)= 0.00008327 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74784 -0.00001 -0.00000 -0.00002 -0.00002 2.74781 R2 2.06380 0.00000 -0.00000 0.00001 0.00000 2.06380 R3 2.06099 -0.00000 0.00000 -0.00000 -0.00000 2.06099 R4 2.07178 0.00000 0.00000 0.00000 0.00000 2.07179 R5 2.58292 -0.00001 -0.00001 -0.00001 -0.00001 2.58291 R6 2.75282 -0.00001 0.00000 -0.00001 -0.00001 2.75281 R7 2.29465 0.00001 0.00000 0.00001 0.00001 2.29466 R8 2.08799 -0.00000 0.00000 -0.00000 0.00000 2.08800 R9 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R10 2.07162 0.00001 -0.00000 0.00001 0.00001 2.07163 R11 2.05428 -0.00000 -0.00000 -0.00001 -0.00001 2.05426 A1 1.92675 -0.00000 -0.00001 -0.00000 -0.00001 1.92674 A2 1.91596 -0.00000 0.00001 -0.00001 -0.00000 1.91596 A3 1.94138 0.00000 0.00000 0.00001 0.00002 1.94140 A4 1.89092 0.00000 0.00000 0.00001 0.00001 1.89093 A5 1.89357 -0.00000 0.00000 -0.00002 -0.00002 1.89354 A6 1.89417 0.00000 -0.00001 0.00002 0.00001 1.89418 A7 2.08115 -0.00036 -0.00003 -0.00001 -0.00004 2.08111 A8 2.02261 0.00146 -0.00003 0.00005 0.00002 2.02264 A9 2.06144 -0.00035 -0.00001 -0.00004 -0.00005 2.06139 A10 2.19321 0.00004 0.00002 -0.00002 0.00000 2.19321 A11 1.95727 0.00003 -0.00001 0.00001 -0.00000 1.95726 A12 2.13254 0.00004 -0.00001 0.00001 0.00000 2.13254 A13 1.90721 -0.00000 -0.00002 0.00000 -0.00001 1.90720 A14 1.94717 0.00001 0.00001 0.00001 0.00002 1.94719 A15 1.90253 -0.00001 0.00001 -0.00005 -0.00004 1.90250 A16 1.89813 -0.00000 -0.00000 -0.00003 -0.00003 1.89810 A17 1.91660 0.00001 -0.00002 0.00006 0.00004 1.91664 A18 1.89209 0.00000 0.00001 0.00000 0.00001 1.89210 D1 -2.57080 0.00070 -0.00015 0.00002 -0.00013 -2.57093 D2 1.08247 -0.00070 -0.00001 0.00003 0.00002 1.08249 D3 -0.48739 0.00070 -0.00014 0.00002 -0.00013 -0.48751 D4 -3.11730 -0.00070 -0.00001 0.00003 0.00002 -3.11728 D5 1.60930 0.00070 -0.00014 0.00004 -0.00011 1.60919 D6 -1.02062 -0.00070 -0.00000 0.00005 0.00005 -1.02057 D7 -2.61800 -0.00712 0.00000 0.00000 -0.00000 -2.61800 D8 0.50356 -0.00098 0.00005 -0.00008 -0.00003 0.50353 D9 0.00066 -0.00516 -0.00015 0.00001 -0.00013 0.00053 D10 3.12222 0.00098 -0.00010 -0.00007 -0.00017 3.12206 D11 -1.00897 0.00069 0.00004 0.00003 0.00008 -1.00890 D12 1.09057 0.00069 0.00004 0.00001 0.00005 1.09062 D13 -3.10366 0.00069 0.00006 -0.00001 0.00005 -3.10361 D14 2.63828 -0.00069 0.00019 0.00004 0.00022 2.63851 D15 -1.54536 -0.00069 0.00018 0.00001 0.00019 -1.54516 D16 0.54360 -0.00069 0.00021 -0.00001 0.00020 0.54380 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.560637D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4541 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3668 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4567 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2143 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0915 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0963 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.3949 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7766 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.233 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.3418 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.4933 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.5281 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2413 -DE/DX = -0.0004 ! ! A8 A(1,2,9) 115.8873 -DE/DX = 0.0015 ! ! A9 A(3,2,9) 118.1119 -DE/DX = -0.0004 ! ! A10 A(2,3,4) 125.6614 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.1431 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1853 -DE/DX = 0.0 ! ! A13 A(2,9,10) 109.2752 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.5644 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.0072 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.7547 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8132 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4086 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -147.2958 -DE/DX = 0.0007 ! ! D2 D(5,1,2,9) 62.0211 -DE/DX = -0.0007 ! ! D3 D(6,1,2,3) -27.9252 -DE/DX = 0.0007 ! ! D4 D(6,1,2,9) -178.6083 -DE/DX = -0.0007 ! ! D5 D(7,1,2,3) 92.2061 -DE/DX = 0.0007 ! ! D6 D(7,1,2,9) -58.477 -DE/DX = -0.0007 ! ! D7 D(1,2,3,4) -150.0001 -DE/DX = -0.0071 ! ! D8 D(1,2,3,8) 28.8521 -DE/DX = -0.001 ! ! D9 D(9,2,3,4) 0.0379 -DE/DX = -0.0052 ! ! D10 D(9,2,3,8) 178.8901 -DE/DX = 0.001 ! ! D11 D(1,2,9,10) -57.8099 -DE/DX = 0.0007 ! ! D12 D(1,2,9,11) 62.4852 -DE/DX = 0.0007 ! ! D13 D(1,2,9,12) -177.8268 -DE/DX = 0.0007 ! ! D14 D(3,2,9,10) 151.1626 -DE/DX = -0.0007 ! ! D15 D(3,2,9,11) -88.5423 -DE/DX = -0.0007 ! ! D16 D(3,2,9,12) 31.1457 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01383023 RMS(Int)= 0.01011858 Iteration 2 RMS(Cart)= 0.00029106 RMS(Int)= 0.01011443 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.01011443 Iteration 1 RMS(Cart)= 0.00582184 RMS(Int)= 0.00424120 Iteration 2 RMS(Cart)= 0.00244682 RMS(Int)= 0.00472854 Iteration 3 RMS(Cart)= 0.00102647 RMS(Int)= 0.00517692 Iteration 4 RMS(Cart)= 0.00043029 RMS(Int)= 0.00539631 Iteration 5 RMS(Cart)= 0.00018032 RMS(Int)= 0.00549296 Iteration 6 RMS(Cart)= 0.00007556 RMS(Int)= 0.00553424 Iteration 7 RMS(Cart)= 0.00003166 RMS(Int)= 0.00555166 Iteration 8 RMS(Cart)= 0.00001326 RMS(Int)= 0.00555899 Iteration 9 RMS(Cart)= 0.00000556 RMS(Int)= 0.00556206 Iteration 10 RMS(Cart)= 0.00000233 RMS(Int)= 0.00556335 Iteration 11 RMS(Cart)= 0.00000098 RMS(Int)= 0.00556389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124710 -0.241267 0.037904 2 7 0 0.062432 0.233320 1.399571 3 6 0 1.201042 -0.099234 2.078663 4 8 0 1.269939 -0.339026 3.267250 5 1 0 -0.696860 0.485240 -0.543093 6 1 0 0.845148 -0.377233 -0.442068 7 1 0 -0.659090 -1.198419 0.020921 8 1 0 2.062368 -0.239040 1.400858 9 6 0 -1.169813 0.408248 2.156562 10 1 0 -1.815848 1.116579 1.634646 11 1 0 -1.708375 -0.539326 2.274271 12 1 0 -0.926919 0.790158 3.144935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454095 0.000000 3 C 2.437723 1.366818 0.000000 4 O 3.518989 2.296492 1.214490 0.000000 5 H 1.092120 2.100936 3.288959 4.366512 0.000000 6 H 1.090635 2.092141 2.560865 3.733758 1.769705 7 H 1.096353 2.114509 2.983723 3.872772 1.776019 8 H 2.577006 2.054963 1.104920 2.030113 3.452082 9 C 2.450066 1.456731 2.425812 2.782883 2.741852 10 H 2.693191 2.088861 3.282831 3.782363 2.528491 11 H 2.756478 2.120811 2.949008 3.145867 3.163927 12 H 3.370611 2.082109 2.540900 2.473096 3.707756 6 7 8 9 10 6 H 0.000000 7 H 1.775228 0.000000 8 H 2.212939 3.198589 0.000000 9 C 3.380818 2.720879 3.381874 0.000000 10 H 3.691221 3.049821 4.114963 1.091554 0.000000 11 H 3.731655 2.571573 3.882206 1.096267 1.778396 12 H 4.167687 3.712901 3.610664 1.087076 1.782616 11 12 11 H 0.000000 12 H 1.770948 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7993509 4.2708935 3.0517662 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.0508267940 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.60D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.007173 0.023364 -0.001832 Rot= 0.999985 -0.004401 0.000709 0.003102 Ang= -0.62 deg. 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) = -248.590432346 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004854596 0.005090633 -0.002745508 2 7 -0.005767660 0.000053920 0.002225799 3 6 -0.003605267 -0.019196788 -0.004257841 4 8 0.002592413 0.011212027 0.002040489 5 1 -0.000005150 -0.000032623 -0.000028849 6 1 0.000049218 -0.000117127 -0.000336669 7 1 0.000157869 -0.000059629 0.000393124 8 1 0.000872568 0.003046978 0.000444969 9 6 0.001054875 -0.000001512 0.001910089 10 1 0.000126238 0.000027009 -0.000017700 11 1 0.000044336 -0.000032943 0.000133158 12 1 -0.000374036 0.000010054 0.000238939 ------------------------------------------------------------------- Cartesian Forces: Max 0.019196788 RMS 0.004239477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012614867 RMS 0.002644541 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00167 0.00300 0.01047 0.04643 0.06537 Eigenvalues --- 0.06999 0.07340 0.07538 0.12501 0.13540 Eigenvalues --- 0.14985 0.16119 0.16724 0.17514 0.18465 Eigenvalues --- 0.19308 0.22149 0.24747 0.31769 0.32221 Eigenvalues --- 0.33578 0.34045 0.34460 0.34897 0.35600 Eigenvalues --- 0.36094 0.37668 0.46258 0.863661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.98021195D-04 EMin= 1.67070823D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02094496 RMS(Int)= 0.00057782 Iteration 2 RMS(Cart)= 0.00065131 RMS(Int)= 0.00030676 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00030676 Iteration 1 RMS(Cart)= 0.00004980 RMS(Int)= 0.00003543 Iteration 2 RMS(Cart)= 0.00002072 RMS(Int)= 0.00003951 Iteration 3 RMS(Cart)= 0.00000862 RMS(Int)= 0.00004321 Iteration 4 RMS(Cart)= 0.00000359 RMS(Int)= 0.00004501 Iteration 5 RMS(Cart)= 0.00000149 RMS(Int)= 0.00004580 Iteration 6 RMS(Cart)= 0.00000062 RMS(Int)= 0.00004613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74784 0.00030 0.00000 0.00394 0.00394 2.75178 R2 2.06381 -0.00000 0.00000 -0.00078 -0.00078 2.06303 R3 2.06100 0.00021 0.00000 0.00035 0.00035 2.06135 R4 2.07181 -0.00003 0.00000 0.00010 0.00010 2.07191 R5 2.58291 0.00020 0.00000 0.00550 0.00550 2.58842 R6 2.75282 0.00046 0.00000 0.00307 0.00307 2.75589 R7 2.29505 -0.00007 0.00000 -0.00170 -0.00170 2.29335 R8 2.08800 0.00002 0.00000 0.00008 0.00008 2.08808 R9 2.06274 -0.00005 0.00000 -0.00068 -0.00068 2.06206 R10 2.07164 0.00002 0.00000 0.00001 0.00001 2.07166 R11 2.05428 0.00014 0.00000 0.00027 0.00027 2.05454 A1 1.92675 0.00013 0.00000 -0.00120 -0.00120 1.92555 A2 1.91596 0.00052 0.00000 0.00063 0.00063 1.91660 A3 1.94140 -0.00069 0.00000 -0.00105 -0.00105 1.94035 A4 1.89092 -0.00015 0.00000 -0.00056 -0.00056 1.89036 A5 1.89354 0.00023 0.00000 0.00217 0.00217 1.89571 A6 1.89419 -0.00003 0.00000 0.00004 0.00004 1.89423 A7 2.08640 -0.00212 0.00000 -0.01912 -0.01952 2.06689 A8 2.00088 0.00538 0.00000 0.00967 0.00885 2.00973 A9 2.06655 -0.00236 0.00000 -0.01832 -0.01873 2.04782 A10 2.19142 0.00123 0.00000 0.00318 0.00222 2.19364 A11 1.95561 0.00030 0.00000 0.00269 0.00173 1.95733 A12 2.13076 -0.00015 0.00000 0.00202 0.00105 2.13181 A13 1.90721 -0.00024 0.00000 -0.00313 -0.00313 1.90408 A14 1.94718 -0.00005 0.00000 0.00195 0.00195 1.94913 A15 1.90249 0.00063 0.00000 0.00346 0.00346 1.90596 A16 1.89809 0.00010 0.00000 0.00214 0.00214 1.90023 A17 1.91664 -0.00016 0.00000 -0.00181 -0.00180 1.91484 A18 1.89211 -0.00029 0.00000 -0.00267 -0.00268 1.88943 D1 -2.58127 0.00037 0.00000 -0.05586 -0.05596 -2.63724 D2 1.09282 -0.00070 0.00000 0.00161 0.00170 1.09452 D3 -0.49787 0.00059 0.00000 -0.05690 -0.05700 -0.55487 D4 -3.10696 -0.00048 0.00000 0.00057 0.00067 -3.10629 D5 1.59885 0.00045 0.00000 -0.05711 -0.05721 1.54164 D6 -1.01025 -0.00061 0.00000 0.00036 0.00046 -1.00979 D7 -2.51328 -0.01261 0.00000 0.00000 0.00000 -2.51328 D8 0.51819 0.00138 0.00000 0.08029 0.08000 0.59819 D9 0.07606 -0.00919 0.00000 -0.05126 -0.05066 0.02540 D10 3.10752 0.00481 0.00000 0.02903 0.02934 3.13687 D11 -1.01901 0.00059 0.00000 0.00370 0.00358 -1.01543 D12 1.08050 0.00053 0.00000 0.00553 0.00542 1.08592 D13 -3.11372 0.00055 0.00000 0.00568 0.00557 -3.10815 D14 2.64865 -0.00050 0.00000 0.06087 0.06098 2.70962 D15 -1.53503 -0.00057 0.00000 0.06270 0.06281 -1.47221 D16 0.55394 -0.00054 0.00000 0.06285 0.06297 0.61690 Item Value Threshold Converged? Maximum Force 0.003179 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.052902 0.001800 NO RMS Displacement 0.021136 0.001200 NO Predicted change in Energy=-3.549298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121381 -0.238264 0.031816 2 7 0 0.061688 0.251213 1.390993 3 6 0 1.186911 -0.127228 2.074233 4 8 0 1.247555 -0.362611 3.263230 5 1 0 -0.705883 0.474940 -0.552580 6 1 0 0.849196 -0.362442 -0.450313 7 1 0 -0.639863 -1.204307 0.025263 8 1 0 2.063124 -0.230626 1.409022 9 6 0 -1.165774 0.415527 2.161144 10 1 0 -1.826606 1.107295 1.636300 11 1 0 -1.688141 -0.538396 2.298905 12 1 0 -0.921513 0.814900 3.142409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456182 0.000000 3 C 2.428050 1.369730 0.000000 4 O 3.511621 2.299637 1.213588 0.000000 5 H 1.091706 2.101594 3.293239 4.367816 0.000000 6 H 1.090819 2.094552 2.557872 3.734848 1.769163 7 H 1.096406 2.115640 2.948811 3.841254 1.777114 8 H 2.582405 2.058698 1.104964 2.029941 3.465992 9 C 2.460130 1.458354 2.416043 2.764824 2.753058 10 H 2.700498 2.087752 3.285897 3.775976 2.539111 11 H 2.772095 2.123603 2.912982 3.095018 3.181611 12 H 3.380111 2.086117 2.544416 2.471029 3.716855 6 7 8 9 10 6 H 0.000000 7 H 1.775445 0.000000 8 H 2.224438 3.188884 0.000000 9 C 3.388960 2.731746 3.377719 0.000000 10 H 3.697836 3.057336 4.119671 1.091194 0.000000 11 H 3.745295 2.590709 3.867635 1.096273 1.779471 12 H 4.174828 3.724664 3.606357 1.087218 1.781307 11 12 11 H 0.000000 12 H 1.769358 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7557814 4.2956162 3.0636563 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.0963737953 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.59D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000134 0.010448 -0.005910 Rot= 0.999988 -0.002248 0.001384 0.004039 Ang= -0.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.590777868 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003239123 0.004981536 -0.002106716 2 7 -0.003922845 -0.003534982 0.004109936 3 6 -0.000841429 -0.009227018 -0.003369470 4 8 0.001654459 0.007749538 0.001443176 5 1 -0.000065896 0.000006727 0.000037015 6 1 0.000010817 0.000011056 0.000000437 7 1 -0.000028206 0.000001600 -0.000046556 8 1 -0.000027675 -0.000034886 -0.000013684 9 6 0.000016509 0.000105072 0.000174703 10 1 -0.000079339 -0.000039903 -0.000077294 11 1 -0.000067521 -0.000015871 -0.000043817 12 1 0.000112003 -0.000002867 -0.000107730 ------------------------------------------------------------------- Cartesian Forces: Max 0.009227018 RMS 0.002617752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008801852 RMS 0.001718417 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.46D-04 DEPred=-3.55D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D+00 5.3761D-01 Trust test= 9.73D-01 RLast= 1.79D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00302 0.01044 0.04705 0.06536 Eigenvalues --- 0.06994 0.07347 0.07534 0.12491 0.13533 Eigenvalues --- 0.14989 0.16108 0.16715 0.17389 0.18438 Eigenvalues --- 0.19243 0.21970 0.24766 0.31770 0.32221 Eigenvalues --- 0.33568 0.34046 0.34461 0.34899 0.35594 Eigenvalues --- 0.36096 0.37572 0.46249 0.863671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.60136387D-06 EMin= 1.67156251D-03 Quartic linear search produced a step of 0.00012. Iteration 1 RMS(Cart)= 0.00690451 RMS(Int)= 0.00003339 Iteration 2 RMS(Cart)= 0.00003464 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75178 -0.00010 0.00000 -0.00027 -0.00027 2.75151 R2 2.06303 0.00002 -0.00000 0.00005 0.00005 2.06307 R3 2.06135 0.00001 0.00000 0.00001 0.00001 2.06136 R4 2.07191 0.00001 0.00000 0.00010 0.00010 2.07201 R5 2.58842 0.00010 0.00000 0.00013 0.00013 2.58854 R6 2.75589 -0.00001 0.00000 -0.00003 -0.00003 2.75586 R7 2.29335 -0.00001 -0.00000 -0.00000 -0.00000 2.29335 R8 2.08808 -0.00001 0.00000 -0.00005 -0.00005 2.08803 R9 2.06206 0.00006 -0.00000 0.00008 0.00008 2.06214 R10 2.07166 0.00004 0.00000 0.00008 0.00008 2.07173 R11 2.05454 -0.00007 0.00000 -0.00015 -0.00015 2.05439 A1 1.92555 -0.00008 -0.00000 -0.00072 -0.00072 1.92483 A2 1.91660 0.00000 0.00000 0.00003 0.00003 1.91662 A3 1.94035 0.00007 -0.00000 0.00091 0.00091 1.94126 A4 1.89036 0.00004 -0.00000 0.00018 0.00018 1.89055 A5 1.89571 -0.00003 0.00000 -0.00052 -0.00052 1.89520 A6 1.89423 -0.00000 0.00000 0.00010 0.00010 1.89433 A7 2.06689 -0.00064 -0.00000 -0.00083 -0.00083 2.06605 A8 2.00973 0.00215 0.00000 0.00098 0.00098 2.01071 A9 2.04782 -0.00040 -0.00000 -0.00024 -0.00024 2.04758 A10 2.19364 -0.00003 0.00000 -0.00087 -0.00087 2.19276 A11 1.95733 0.00010 0.00000 0.00034 0.00034 1.95767 A12 2.13181 0.00013 0.00000 0.00052 0.00052 2.13233 A13 1.90408 0.00002 -0.00000 -0.00050 -0.00050 1.90358 A14 1.94913 0.00005 0.00000 0.00070 0.00070 1.94984 A15 1.90596 -0.00018 0.00000 -0.00072 -0.00072 1.90524 A16 1.90023 -0.00006 0.00000 -0.00039 -0.00039 1.89985 A17 1.91484 0.00009 -0.00000 0.00043 0.00043 1.91527 A18 1.88943 0.00009 -0.00000 0.00049 0.00049 1.88992 D1 -2.63724 0.00083 -0.00001 -0.00598 -0.00599 -2.64323 D2 1.09452 -0.00089 0.00000 -0.00577 -0.00577 1.08875 D3 -0.55487 0.00083 -0.00001 -0.00618 -0.00619 -0.56106 D4 -3.10629 -0.00089 0.00000 -0.00597 -0.00597 -3.11226 D5 1.54164 0.00088 -0.00001 -0.00545 -0.00546 1.53618 D6 -1.00979 -0.00085 0.00000 -0.00524 -0.00524 -1.01502 D7 -2.51328 -0.00880 0.00000 0.00000 0.00000 -2.51327 D8 0.59819 -0.00135 0.00001 -0.00051 -0.00050 0.59769 D9 0.02540 -0.00620 -0.00001 0.00019 0.00018 0.02558 D10 3.13687 0.00126 0.00000 -0.00032 -0.00032 3.13654 D11 -1.01543 0.00084 0.00000 0.01355 0.01355 -1.00188 D12 1.08592 0.00080 0.00000 0.01318 0.01318 1.09910 D13 -3.10815 0.00083 0.00000 0.01376 0.01376 -3.09439 D14 2.70962 -0.00077 0.00001 0.01397 0.01398 2.72360 D15 -1.47221 -0.00081 0.00001 0.01360 0.01361 -1.45860 D16 0.61690 -0.00078 0.00001 0.01418 0.01419 0.63109 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.022962 0.001800 NO RMS Displacement 0.006904 0.001200 NO Predicted change in Energy=-1.146123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120655 -0.236469 0.031494 2 7 0 0.061717 0.250882 1.391374 3 6 0 1.186039 -0.130811 2.074424 4 8 0 1.244760 -0.368141 3.263129 5 1 0 -0.708672 0.476050 -0.550252 6 1 0 0.849933 -0.355522 -0.451910 7 1 0 -0.635676 -1.204404 0.022407 8 1 0 2.062390 -0.235249 1.409603 9 6 0 -1.165500 0.416239 2.161663 10 1 0 -1.830550 1.099088 1.630418 11 1 0 -1.683167 -0.538715 2.309948 12 1 0 -0.921305 0.827051 3.138122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456037 0.000000 3 C 2.427380 1.369798 0.000000 4 O 3.510720 2.299184 1.213587 0.000000 5 H 1.091730 2.100978 3.293498 4.366969 0.000000 6 H 1.090823 2.094446 2.558481 3.735982 1.769303 7 H 1.096462 2.116195 2.946527 3.838964 1.776849 8 H 2.581641 2.058967 1.104936 2.030206 3.467818 9 C 2.460762 1.458338 2.415908 2.763663 2.750773 10 H 2.695183 2.087408 3.287797 3.778365 2.530239 11 H 2.779235 2.124114 2.907611 3.083894 3.187496 12 H 3.379830 2.085529 2.547519 2.477085 3.711134 6 7 8 9 10 6 H 0.000000 7 H 1.775560 0.000000 8 H 2.224803 3.184828 0.000000 9 C 3.389447 2.735620 3.377766 0.000000 10 H 3.692827 3.052786 4.121189 1.091236 0.000000 11 H 3.752068 2.602541 3.864182 1.096314 1.779293 12 H 4.174218 3.730425 3.608143 1.087138 1.781545 11 12 11 H 0.000000 12 H 1.769639 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7525324 4.2981467 3.0645895 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1056696542 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.59D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000722 0.001876 0.000053 Rot= 1.000000 -0.000560 0.000240 0.000613 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.590778901 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003052122 0.004976781 -0.002202479 2 7 -0.003709585 -0.003539753 0.004010778 3 6 -0.001096946 -0.009169460 -0.003300894 4 8 0.001763490 0.007723983 0.001476930 5 1 0.000000658 -0.000003437 0.000002775 6 1 -0.000002306 -0.000006942 -0.000000227 7 1 -0.000010666 0.000001305 -0.000003117 8 1 -0.000008994 -0.000006151 0.000004170 9 6 0.000020775 0.000053896 0.000042320 10 1 -0.000005921 -0.000007681 -0.000004460 11 1 -0.000015249 -0.000008402 -0.000020590 12 1 0.000012623 -0.000014138 -0.000005206 ------------------------------------------------------------------- Cartesian Forces: Max 0.009169460 RMS 0.002595123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008782378 RMS 0.001713492 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 37 out of 61 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 DE= -1.03D-06 DEPred=-1.15D-06 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 5.0454D+00 1.0964D-01 Trust test= 9.01D-01 RLast= 3.65D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00187 0.00303 0.01032 0.04704 0.06532 Eigenvalues --- 0.06988 0.07297 0.07518 0.12476 0.13535 Eigenvalues --- 0.14950 0.15909 0.16595 0.17291 0.18403 Eigenvalues --- 0.19355 0.21684 0.24903 0.31838 0.32202 Eigenvalues --- 0.33561 0.34044 0.34432 0.34877 0.35586 Eigenvalues --- 0.36122 0.37619 0.46095 0.863701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.62292887D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65329 0.34671 Iteration 1 RMS(Cart)= 0.00232240 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75151 0.00001 0.00010 -0.00016 -0.00007 2.75145 R2 2.06307 -0.00000 -0.00002 0.00004 0.00002 2.06310 R3 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06135 R4 2.07201 0.00000 -0.00004 0.00003 -0.00001 2.07200 R5 2.58854 0.00004 -0.00004 0.00005 0.00001 2.58855 R6 2.75586 -0.00000 0.00001 -0.00009 -0.00008 2.75578 R7 2.29335 0.00002 0.00000 0.00001 0.00001 2.29336 R8 2.08803 -0.00001 0.00002 -0.00004 -0.00002 2.08801 R9 2.06214 0.00000 -0.00003 0.00006 0.00003 2.06217 R10 2.07173 0.00001 -0.00003 0.00006 0.00004 2.07177 R11 2.05439 -0.00001 0.00005 -0.00006 -0.00001 2.05438 A1 1.92483 -0.00000 0.00025 -0.00012 0.00013 1.92497 A2 1.91662 0.00001 -0.00001 0.00007 0.00007 1.91669 A3 1.94126 0.00000 -0.00032 0.00015 -0.00016 1.94110 A4 1.89055 0.00000 -0.00006 0.00008 0.00002 1.89057 A5 1.89520 -0.00001 0.00018 -0.00024 -0.00006 1.89514 A6 1.89433 -0.00000 -0.00004 0.00004 0.00001 1.89434 A7 2.06605 -0.00048 0.00029 0.00006 0.00035 2.06640 A8 2.01071 0.00205 -0.00034 0.00052 0.00017 2.01089 A9 2.04758 -0.00048 0.00008 0.00029 0.00037 2.04795 A10 2.19276 0.00010 0.00030 -0.00006 0.00025 2.19301 A11 1.95767 0.00005 -0.00012 -0.00003 -0.00015 1.95753 A12 2.13233 0.00005 -0.00018 0.00007 -0.00011 2.13222 A13 1.90358 0.00001 0.00017 0.00000 0.00018 1.90375 A14 1.94984 -0.00001 -0.00024 0.00011 -0.00014 1.94970 A15 1.90524 -0.00001 0.00025 -0.00039 -0.00014 1.90510 A16 1.89985 -0.00001 0.00013 -0.00029 -0.00016 1.89969 A17 1.91527 0.00001 -0.00015 0.00030 0.00016 1.91542 A18 1.88992 0.00001 -0.00017 0.00027 0.00010 1.89002 D1 -2.64323 0.00084 0.00208 0.00036 0.00244 -2.64079 D2 1.08875 -0.00083 0.00200 -0.00118 0.00082 1.08958 D3 -0.56106 0.00084 0.00215 0.00043 0.00258 -0.55848 D4 -3.11226 -0.00083 0.00207 -0.00110 0.00097 -3.11129 D5 1.53618 0.00084 0.00189 0.00064 0.00253 1.53871 D6 -1.01502 -0.00083 0.00182 -0.00090 0.00092 -1.01411 D7 -2.51327 -0.00878 -0.00000 0.00000 -0.00000 -2.51328 D8 0.59769 -0.00128 0.00017 -0.00070 -0.00052 0.59717 D9 0.02558 -0.00624 -0.00006 0.00163 0.00158 0.02716 D10 3.13654 0.00127 0.00011 0.00095 0.00106 3.13760 D11 -1.00188 0.00082 -0.00470 0.00073 -0.00397 -1.00585 D12 1.09910 0.00080 -0.00457 0.00044 -0.00413 1.09497 D13 -3.09439 0.00081 -0.00477 0.00059 -0.00418 -3.09857 D14 2.72360 -0.00082 -0.00485 -0.00071 -0.00555 2.71805 D15 -1.45860 -0.00083 -0.00472 -0.00100 -0.00572 -1.46432 D16 0.63109 -0.00083 -0.00492 -0.00085 -0.00577 0.62533 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007476 0.001800 NO RMS Displacement 0.002322 0.001200 NO Predicted change in Energy=-2.320217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120781 -0.237281 0.031612 2 7 0 0.061413 0.250338 1.391382 3 6 0 1.186382 -0.129517 2.074402 4 8 0 1.245867 -0.366595 3.263126 5 1 0 -0.707913 0.475488 -0.550746 6 1 0 0.849890 -0.357503 -0.451333 7 1 0 -0.636737 -1.204715 0.022783 8 1 0 2.062604 -0.233217 1.409313 9 6 0 -1.165742 0.416072 2.161606 10 1 0 -1.829148 1.102061 1.632315 11 1 0 -1.685620 -0.538227 2.306477 12 1 0 -0.920900 0.823095 3.139482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456002 0.000000 3 C 2.427607 1.369803 0.000000 4 O 3.511001 2.299340 1.213594 0.000000 5 H 1.091743 2.101051 3.293293 4.367147 0.000000 6 H 1.090821 2.094461 2.558230 3.735517 1.769324 7 H 1.096457 2.116047 2.947702 3.840112 1.776818 8 H 2.581714 2.058862 1.104926 2.030141 3.466966 9 C 2.460831 1.458294 2.416146 2.764376 2.751362 10 H 2.697148 2.087510 3.287194 3.777858 2.532887 11 H 2.777463 2.123996 2.910206 3.088406 3.185475 12 H 3.379858 2.085387 2.546076 2.474980 3.712677 6 7 8 9 10 6 H 0.000000 7 H 1.775559 0.000000 8 H 2.224439 3.186332 0.000000 9 C 3.389490 2.735208 3.377831 0.000000 10 H 3.694477 3.055103 4.120489 1.091254 0.000000 11 H 3.750598 2.599927 3.866150 1.096334 1.779225 12 H 4.174142 3.729151 3.607017 1.087132 1.781653 11 12 11 H 0.000000 12 H 1.769715 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7521914 4.2972746 3.0640137 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.0996966798 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.59D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000337 -0.000916 0.000056 Rot= 1.000000 0.000186 -0.000091 -0.000204 Ang= 0.03 deg. 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) = -248.590779144 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003043993 0.004992472 -0.002192087 2 7 -0.003677480 -0.003492614 0.004046415 3 6 -0.001099439 -0.009268501 -0.003338969 4 8 0.001740684 0.007774717 0.001475621 5 1 -0.000004843 -0.000001503 0.000002728 6 1 -0.000000654 -0.000001178 0.000003773 7 1 -0.000002224 -0.000002708 -0.000002615 8 1 -0.000001715 -0.000002461 -0.000000133 9 6 0.000013261 0.000014251 0.000032184 10 1 -0.000008494 -0.000006357 -0.000007298 11 1 -0.000008612 -0.000000362 -0.000008949 12 1 0.000005523 -0.000005756 -0.000010668 ------------------------------------------------------------------- Cartesian Forces: Max 0.009268501 RMS 0.002608798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008816202 RMS 0.001720173 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 37 out of 61 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= -2.43D-07 DEPred=-2.32D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.32D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00168 0.00316 0.01121 0.04680 0.06530 Eigenvalues --- 0.06962 0.07192 0.07484 0.12461 0.13537 Eigenvalues --- 0.14860 0.15513 0.16548 0.17216 0.18351 Eigenvalues --- 0.19352 0.21442 0.24852 0.31846 0.32171 Eigenvalues --- 0.33562 0.34039 0.34391 0.34843 0.35588 Eigenvalues --- 0.36118 0.37650 0.45893 0.861811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.41452813D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97094 -0.01638 0.04544 Iteration 1 RMS(Cart)= 0.00033708 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75145 -0.00001 0.00001 -0.00004 -0.00002 2.75142 R2 2.06310 0.00000 -0.00000 0.00001 0.00001 2.06310 R3 2.06135 -0.00000 -0.00000 -0.00001 -0.00001 2.06134 R4 2.07200 0.00000 -0.00000 0.00002 0.00001 2.07201 R5 2.58855 0.00001 -0.00001 0.00004 0.00003 2.58858 R6 2.75578 0.00000 0.00000 -0.00001 -0.00001 2.75577 R7 2.29336 0.00001 -0.00000 0.00001 0.00001 2.29337 R8 2.08801 -0.00000 0.00000 -0.00001 -0.00000 2.08801 R9 2.06217 0.00000 -0.00000 0.00002 0.00001 2.06219 R10 2.07177 0.00000 -0.00000 0.00002 0.00002 2.07179 R11 2.05438 -0.00001 0.00001 -0.00004 -0.00003 2.05435 A1 1.92497 -0.00000 0.00003 -0.00005 -0.00002 1.92494 A2 1.91669 -0.00000 -0.00000 -0.00002 -0.00002 1.91667 A3 1.94110 0.00001 -0.00004 0.00008 0.00004 1.94114 A4 1.89057 0.00000 -0.00001 0.00004 0.00003 1.89059 A5 1.89514 -0.00000 0.00003 -0.00007 -0.00004 1.89510 A6 1.89434 -0.00000 -0.00000 0.00002 0.00002 1.89435 A7 2.06640 -0.00050 0.00003 -0.00015 -0.00012 2.06628 A8 2.01089 0.00204 -0.00005 0.00012 0.00007 2.01096 A9 2.04795 -0.00047 0.00000 -0.00002 -0.00002 2.04793 A10 2.19301 0.00007 0.00003 -0.00001 0.00002 2.19303 A11 1.95753 0.00007 -0.00001 -0.00001 -0.00002 1.95750 A12 2.13222 0.00007 -0.00002 0.00002 -0.00000 2.13222 A13 1.90375 0.00000 0.00002 0.00001 0.00002 1.90378 A14 1.94970 0.00000 -0.00003 0.00001 -0.00002 1.94968 A15 1.90510 -0.00001 0.00004 -0.00010 -0.00006 1.90504 A16 1.89969 -0.00001 0.00002 -0.00013 -0.00011 1.89958 A17 1.91542 0.00001 -0.00002 0.00013 0.00010 1.91552 A18 1.89002 0.00001 -0.00003 0.00009 0.00007 1.89009 D1 -2.64079 0.00083 0.00020 -0.00050 -0.00030 -2.64109 D2 1.08958 -0.00084 0.00024 -0.00043 -0.00019 1.08939 D3 -0.55848 0.00083 0.00021 -0.00050 -0.00029 -0.55877 D4 -3.11129 -0.00083 0.00024 -0.00042 -0.00018 -3.11147 D5 1.53871 0.00083 0.00017 -0.00043 -0.00026 1.53845 D6 -1.01411 -0.00083 0.00021 -0.00036 -0.00015 -1.01425 D7 -2.51328 -0.00882 -0.00000 0.00000 -0.00000 -2.51328 D8 0.59717 -0.00127 0.00004 -0.00011 -0.00007 0.59710 D9 0.02716 -0.00628 -0.00005 -0.00004 -0.00009 0.02707 D10 3.13760 0.00126 -0.00002 -0.00014 -0.00016 3.13745 D11 -1.00585 0.00082 -0.00050 -0.00015 -0.00065 -1.00650 D12 1.09497 0.00081 -0.00048 -0.00031 -0.00079 1.09418 D13 -3.09857 0.00081 -0.00050 -0.00025 -0.00075 -3.09932 D14 2.71805 -0.00081 -0.00047 -0.00003 -0.00050 2.71755 D15 -1.46432 -0.00082 -0.00045 -0.00019 -0.00064 -1.46496 D16 0.62533 -0.00081 -0.00048 -0.00013 -0.00060 0.62472 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-1.400284D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.456 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0965 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3698 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4583 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2136 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0913 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0963 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.2924 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8181 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2167 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.3215 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.5834 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.5375 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3962 -DE/DX = -0.0005 ! ! A8 A(1,2,9) 115.2153 -DE/DX = 0.002 ! ! A9 A(3,2,9) 117.3388 -DE/DX = -0.0005 ! ! A10 A(2,3,4) 125.6502 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 112.158 -DE/DX = 0.0001 ! ! A12 A(4,3,8) 122.1672 -DE/DX = 0.0001 ! ! A13 A(2,9,10) 109.077 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.7097 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.1544 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.8443 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7456 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2903 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -151.3062 -DE/DX = 0.0008 ! ! D2 D(5,1,2,9) 62.4282 -DE/DX = -0.0008 ! ! D3 D(6,1,2,3) -31.9983 -DE/DX = 0.0008 ! ! D4 D(6,1,2,9) -178.264 -DE/DX = -0.0008 ! ! D5 D(7,1,2,3) 88.1616 -DE/DX = 0.0008 ! ! D6 D(7,1,2,9) -58.104 -DE/DX = -0.0008 ! ! D7 D(1,2,3,4) -144.0001 -DE/DX = -0.0088 ! ! D8 D(1,2,3,8) 34.2153 -DE/DX = -0.0013 ! ! D9 D(9,2,3,4) 1.556 -DE/DX = -0.0063 ! ! D10 D(9,2,3,8) 179.7714 -DE/DX = 0.0013 ! ! D11 D(1,2,9,10) -57.6309 -DE/DX = 0.0008 ! ! D12 D(1,2,9,11) 62.737 -DE/DX = 0.0008 ! ! D13 D(1,2,9,12) -177.5351 -DE/DX = 0.0008 ! ! D14 D(3,2,9,10) 155.7327 -DE/DX = -0.0008 ! ! D15 D(3,2,9,11) -83.8994 -DE/DX = -0.0008 ! ! D16 D(3,2,9,12) 35.8285 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01415254 RMS(Int)= 0.01007067 Iteration 2 RMS(Cart)= 0.00029097 RMS(Int)= 0.01006649 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.01006649 Iteration 1 RMS(Cart)= 0.00590452 RMS(Int)= 0.00418153 Iteration 2 RMS(Cart)= 0.00245883 RMS(Int)= 0.00466082 Iteration 3 RMS(Cart)= 0.00102196 RMS(Int)= 0.00509726 Iteration 4 RMS(Cart)= 0.00042443 RMS(Int)= 0.00530860 Iteration 5 RMS(Cart)= 0.00017622 RMS(Int)= 0.00540078 Iteration 6 RMS(Cart)= 0.00007315 RMS(Int)= 0.00543976 Iteration 7 RMS(Cart)= 0.00003037 RMS(Int)= 0.00545606 Iteration 8 RMS(Cart)= 0.00001260 RMS(Int)= 0.00546285 Iteration 9 RMS(Cart)= 0.00000523 RMS(Int)= 0.00546567 Iteration 10 RMS(Cart)= 0.00000217 RMS(Int)= 0.00546684 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00546733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125025 -0.236709 0.042297 2 7 0 0.072939 0.268791 1.393309 3 6 0 1.197722 -0.107638 2.078560 4 8 0 1.237558 -0.423335 3.249910 5 1 0 -0.719057 0.468319 -0.542492 6 1 0 0.839975 -0.363240 -0.450307 7 1 0 -0.640907 -1.204192 0.052194 8 1 0 2.073015 -0.213715 1.412626 9 6 0 -1.162907 0.420883 2.152378 10 1 0 -1.829625 1.098444 1.616411 11 1 0 -1.672848 -0.539322 2.293606 12 1 0 -0.931527 0.831714 3.131928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456005 0.000000 3 C 2.431601 1.369819 0.000000 4 O 3.490020 2.298335 1.213801 0.000000 5 H 1.091750 2.101045 3.297830 4.359552 0.000000 6 H 1.090822 2.094451 2.566804 3.722001 1.769341 7 H 1.096474 2.116092 2.947736 3.789955 1.776809 8 H 2.590310 2.057545 1.104925 2.029173 3.476107 9 C 2.441735 1.458298 2.420197 2.771193 2.731589 10 H 2.676962 2.087546 3.291359 3.793644 2.508242 11 H 2.748768 2.123995 2.910802 3.065686 3.157295 12 H 3.367163 2.085337 2.554539 2.508784 3.698453 6 7 8 9 10 6 H 0.000000 7 H 1.775589 0.000000 8 H 2.239032 3.193304 0.000000 9 C 3.376441 2.706312 3.379518 0.000000 10 H 3.678941 3.026873 4.122364 1.091266 0.000000 11 H 3.724828 2.555560 3.861818 1.096348 1.779171 12 H 4.171156 3.703260 3.616103 1.087123 1.781717 11 12 11 H 0.000000 12 H 1.769768 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7401438 4.3013991 3.0857069 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.2041233420 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.52D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.006700 0.023374 -0.002377 Rot= 0.999986 -0.004383 0.000540 0.002939 Ang= -0.61 deg. 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) = -248.588703916 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005891669 0.005610444 -0.003340195 2 7 -0.007190295 -0.000117008 0.003307043 3 6 -0.003598612 -0.020750754 -0.006373757 4 8 0.002873292 0.012339972 0.003182772 5 1 0.000014956 -0.000008624 0.000017410 6 1 0.000043508 -0.000136135 -0.000378591 7 1 0.000163456 -0.000068026 0.000387662 8 1 0.000904029 0.003002656 0.000671696 9 6 0.001112194 0.000065201 0.002152173 10 1 0.000132913 0.000045994 0.000015922 11 1 0.000041287 -0.000036198 0.000098176 12 1 -0.000388398 0.000052477 0.000259688 ------------------------------------------------------------------- Cartesian Forces: Max 0.020750754 RMS 0.004748049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014348689 RMS 0.002970845 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00167 0.00316 0.01127 0.04719 0.06529 Eigenvalues --- 0.06962 0.07193 0.07484 0.12455 0.13534 Eigenvalues --- 0.14860 0.15513 0.16549 0.17135 0.18297 Eigenvalues --- 0.19270 0.21424 0.24856 0.31844 0.32170 Eigenvalues --- 0.33555 0.34039 0.34391 0.34844 0.35586 Eigenvalues --- 0.36112 0.37597 0.45893 0.861811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.87290373D-04 EMin= 1.67496604D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02031314 RMS(Int)= 0.00053115 Iteration 2 RMS(Cart)= 0.00060925 RMS(Int)= 0.00027112 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00027112 Iteration 1 RMS(Cart)= 0.00004710 RMS(Int)= 0.00003264 Iteration 2 RMS(Cart)= 0.00001943 RMS(Int)= 0.00003638 Iteration 3 RMS(Cart)= 0.00000801 RMS(Int)= 0.00003975 Iteration 4 RMS(Cart)= 0.00000330 RMS(Int)= 0.00004138 Iteration 5 RMS(Cart)= 0.00000136 RMS(Int)= 0.00004208 Iteration 6 RMS(Cart)= 0.00000056 RMS(Int)= 0.00004237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75145 0.00037 0.00000 0.00382 0.00382 2.75527 R2 2.06311 -0.00002 0.00000 -0.00067 -0.00067 2.06244 R3 2.06136 0.00023 0.00000 0.00047 0.00047 2.06183 R4 2.07204 -0.00001 0.00000 -0.00005 -0.00005 2.07199 R5 2.58858 0.00037 0.00000 0.00558 0.00558 2.59416 R6 2.75578 0.00057 0.00000 0.00298 0.00298 2.75877 R7 2.29375 -0.00004 0.00000 -0.00173 -0.00173 2.29202 R8 2.08801 0.00002 0.00000 0.00010 0.00010 2.08810 R9 2.06219 -0.00006 0.00000 -0.00065 -0.00065 2.06155 R10 2.07180 0.00003 0.00000 -0.00002 -0.00002 2.07178 R11 2.05436 0.00017 0.00000 0.00058 0.00058 2.05494 A1 1.92495 0.00004 0.00000 -0.00112 -0.00112 1.92383 A2 1.91667 0.00059 0.00000 0.00120 0.00120 1.91787 A3 1.94114 -0.00068 0.00000 -0.00152 -0.00152 1.93962 A4 1.89058 -0.00015 0.00000 -0.00072 -0.00072 1.88987 A5 1.89509 0.00026 0.00000 0.00210 0.00210 1.89720 A6 1.89436 -0.00005 0.00000 0.00009 0.00010 1.89446 A7 2.07192 -0.00246 0.00000 -0.01952 -0.01978 2.05214 A8 1.98665 0.00635 0.00000 0.01152 0.01084 1.99749 A9 2.05345 -0.00262 0.00000 -0.01922 -0.01949 2.03396 A10 2.19097 0.00147 0.00000 0.00365 0.00276 2.19373 A11 1.95557 0.00037 0.00000 0.00282 0.00193 1.95750 A12 2.13016 -0.00018 0.00000 0.00181 0.00092 2.13109 A13 1.90378 -0.00022 0.00000 -0.00296 -0.00296 1.90082 A14 1.94968 -0.00007 0.00000 0.00236 0.00236 1.95204 A15 1.90504 0.00066 0.00000 0.00263 0.00263 1.90767 A16 1.89957 0.00010 0.00000 0.00283 0.00283 1.90240 A17 1.91552 -0.00021 0.00000 -0.00257 -0.00257 1.91295 A18 1.89010 -0.00026 0.00000 -0.00236 -0.00237 1.88773 D1 -2.65100 0.00045 0.00000 -0.04440 -0.04450 -2.69550 D2 1.09927 -0.00077 0.00000 0.00481 0.00491 1.10418 D3 -0.56869 0.00065 0.00000 -0.04523 -0.04532 -0.61401 D4 -3.10160 -0.00056 0.00000 0.00398 0.00408 -3.09752 D5 1.52854 0.00054 0.00000 -0.04530 -0.04539 1.48315 D6 -1.00437 -0.00067 0.00000 0.00391 0.00401 -1.00036 D7 -2.40856 -0.01435 0.00000 0.00000 0.00000 -2.40856 D8 0.61240 0.00094 0.00000 0.07676 0.07651 0.68891 D9 0.10134 -0.01002 0.00000 -0.04057 -0.04003 0.06131 D10 3.12230 0.00527 0.00000 0.03619 0.03648 -3.12440 D11 -1.01618 0.00064 0.00000 0.00443 0.00433 -1.01185 D12 1.08450 0.00057 0.00000 0.00749 0.00738 1.09188 D13 -3.10900 0.00062 0.00000 0.00775 0.00765 -3.10135 D14 2.72725 -0.00058 0.00000 0.05335 0.05345 2.78070 D15 -1.45526 -0.00065 0.00000 0.05641 0.05651 -1.39875 D16 0.63443 -0.00059 0.00000 0.05668 0.05678 0.69121 Item Value Threshold Converged? Maximum Force 0.003185 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.050265 0.001800 NO RMS Displacement 0.020470 0.001200 NO Predicted change in Energy=-3.466400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121607 -0.234720 0.035360 2 7 0 0.070854 0.283588 1.384490 3 6 0 1.183140 -0.133086 2.072750 4 8 0 1.214302 -0.446531 3.244018 5 1 0 -0.723401 0.459789 -0.553408 6 1 0 0.844344 -0.353657 -0.457825 7 1 0 -0.625793 -1.208192 0.054081 8 1 0 2.074435 -0.199949 1.423060 9 6 0 -1.159033 0.426827 2.157859 10 1 0 -1.839579 1.088693 1.620359 11 1 0 -1.653533 -0.538093 2.320205 12 1 0 -0.924814 0.855331 3.129471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458024 0.000000 3 C 2.421498 1.372771 0.000000 4 O 3.482097 2.301823 1.212883 0.000000 5 H 1.091397 2.101746 3.298956 4.358503 0.000000 6 H 1.091072 2.097258 2.562664 3.721443 1.768801 7 H 1.096450 2.116769 2.916010 3.760555 1.777844 8 H 2.597984 2.061463 1.104977 2.028920 3.488491 9 C 2.453345 1.459877 2.409673 2.752310 2.746240 10 H 2.686089 2.086525 3.291540 3.784094 2.523220 11 H 2.767553 2.127025 2.876105 3.014347 3.180970 12 H 3.377406 2.088828 2.556775 2.506747 3.709531 6 7 8 9 10 6 H 0.000000 7 H 1.775832 0.000000 8 H 2.252661 3.190907 0.000000 9 C 3.385924 2.717262 3.374625 0.000000 10 H 3.688180 3.033510 4.125413 1.090924 0.000000 11 H 3.740436 2.576936 3.849280 1.096339 1.780683 12 H 4.178548 3.715583 3.608454 1.087429 1.780076 11 12 11 H 0.000000 12 H 1.768495 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6907296 4.3279513 3.0982579 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.2504985071 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.51D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.001315 0.009297 -0.006753 Rot= 0.999989 -0.002216 0.001271 0.003808 Ang= -0.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.589048708 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004046720 0.005601458 -0.002700284 2 7 -0.005106341 -0.003627739 0.005290722 3 6 -0.000587588 -0.011241351 -0.004992695 4 8 0.001864381 0.009146140 0.002374735 5 1 -0.000082773 0.000010001 0.000037975 6 1 -0.000006255 0.000018243 0.000052320 7 1 -0.000008303 -0.000043260 -0.000061424 8 1 -0.000007771 -0.000000229 0.000004037 9 6 0.000017881 0.000214980 0.000333082 10 1 -0.000140357 -0.000064277 -0.000080271 11 1 -0.000054400 0.000020504 -0.000125218 12 1 0.000064806 -0.000034471 -0.000132979 ------------------------------------------------------------------- Cartesian Forces: Max 0.011241351 RMS 0.003192549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010571456 RMS 0.002058262 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.45D-04 DEPred=-3.47D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 5.0454D+00 4.7770D-01 Trust test= 9.95D-01 RLast= 1.59D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00315 0.01112 0.04736 0.06525 Eigenvalues --- 0.06954 0.07197 0.07481 0.12448 0.13527 Eigenvalues --- 0.14847 0.15411 0.16551 0.17031 0.18259 Eigenvalues --- 0.19366 0.21175 0.24883 0.31850 0.32171 Eigenvalues --- 0.33543 0.34040 0.34390 0.34850 0.35582 Eigenvalues --- 0.36117 0.37511 0.45860 0.861821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18542161D-06 EMin= 1.69007866D-03 Quartic linear search produced a step of 0.01584. Iteration 1 RMS(Cart)= 0.00520352 RMS(Int)= 0.00001864 Iteration 2 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75527 -0.00004 0.00006 0.00009 0.00015 2.75542 R2 2.06244 0.00003 -0.00001 0.00004 0.00003 2.06247 R3 2.06183 -0.00003 0.00001 -0.00012 -0.00011 2.06172 R4 2.07199 0.00004 -0.00000 0.00019 0.00019 2.07218 R5 2.59416 0.00035 0.00009 0.00081 0.00090 2.59506 R6 2.75877 0.00010 0.00005 0.00003 0.00008 2.75885 R7 2.29202 -0.00002 -0.00003 -0.00014 -0.00017 2.29185 R8 2.08810 -0.00001 0.00000 -0.00010 -0.00010 2.08801 R9 2.06155 0.00009 -0.00001 0.00013 0.00012 2.06166 R10 2.07178 -0.00001 -0.00000 0.00005 0.00005 2.07183 R11 2.05494 -0.00012 0.00001 -0.00024 -0.00023 2.05471 A1 1.92383 -0.00007 -0.00002 -0.00086 -0.00088 1.92295 A2 1.91787 -0.00007 0.00002 -0.00050 -0.00048 1.91739 A3 1.93962 0.00011 -0.00002 0.00127 0.00124 1.94086 A4 1.88987 0.00007 -0.00001 0.00023 0.00022 1.89009 A5 1.89720 -0.00003 0.00003 -0.00034 -0.00031 1.89688 A6 1.89446 -0.00001 0.00000 0.00020 0.00020 1.89466 A7 2.05214 -0.00089 -0.00031 -0.00150 -0.00181 2.05033 A8 1.99749 0.00278 0.00017 0.00065 0.00082 1.99830 A9 2.03396 -0.00041 -0.00031 0.00064 0.00032 2.03429 A10 2.19373 0.00000 0.00004 -0.00091 -0.00088 2.19285 A11 1.95750 0.00017 0.00003 0.00027 0.00029 1.95779 A12 2.13109 0.00018 0.00001 0.00063 0.00063 2.13172 A13 1.90082 0.00007 -0.00005 -0.00001 -0.00006 1.90076 A14 1.95204 -0.00003 0.00004 -0.00006 -0.00002 1.95202 A15 1.90767 -0.00010 0.00004 -0.00039 -0.00035 1.90732 A16 1.90240 -0.00011 0.00004 -0.00103 -0.00099 1.90141 A17 1.91295 0.00007 -0.00004 0.00093 0.00089 1.91384 A18 1.88773 0.00011 -0.00004 0.00059 0.00055 1.88829 D1 -2.69550 0.00097 -0.00070 -0.00967 -0.01037 -2.70587 D2 1.10418 -0.00103 0.00008 -0.00964 -0.00956 1.09461 D3 -0.61401 0.00097 -0.00072 -0.01023 -0.01094 -0.62496 D4 -3.09752 -0.00103 0.00006 -0.01020 -0.01014 -3.10765 D5 1.48315 0.00098 -0.00072 -0.00949 -0.01021 1.47294 D6 -1.00036 -0.00102 0.00006 -0.00947 -0.00940 -1.00976 D7 -2.40856 -0.01057 0.00000 0.00000 -0.00000 -2.40856 D8 0.68891 -0.00162 0.00121 -0.00025 0.00095 0.68987 D9 0.06131 -0.00735 -0.00063 -0.00004 -0.00067 0.06065 D10 -3.12440 0.00161 0.00058 -0.00029 0.00029 -3.12411 D11 -1.01185 0.00095 0.00007 0.00484 0.00491 -1.00694 D12 1.09188 0.00084 0.00012 0.00351 0.00363 1.09551 D13 -3.10135 0.00088 0.00012 0.00395 0.00407 -3.09727 D14 2.78070 -0.00082 0.00085 0.00570 0.00655 2.78725 D15 -1.39875 -0.00093 0.00089 0.00437 0.00527 -1.39348 D16 0.69121 -0.00089 0.00090 0.00481 0.00571 0.69692 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.017182 0.001800 NO RMS Displacement 0.005203 0.001200 NO Predicted change in Energy=-1.608110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120983 -0.234493 0.035512 2 7 0 0.070846 0.283790 1.384827 3 6 0 1.182665 -0.136243 2.072754 4 8 0 1.212294 -0.450388 3.243781 5 1 0 -0.729758 0.456554 -0.550176 6 1 0 0.844762 -0.344565 -0.460002 7 1 0 -0.617633 -1.211967 0.053006 8 1 0 2.073991 -0.203972 1.423283 9 6 0 -1.158972 0.428784 2.158060 10 1 0 -1.840576 1.087474 1.617882 11 1 0 -1.652829 -0.535944 2.323656 12 1 0 -0.924491 0.860970 3.127839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458104 0.000000 3 C 2.420642 1.373249 0.000000 4 O 3.480981 2.301658 1.212794 0.000000 5 H 1.091413 2.101203 3.299777 4.357548 0.000000 6 H 1.091015 2.096944 2.563675 3.723478 1.768909 7 H 1.096551 2.117791 2.911638 3.756285 1.777742 8 H 2.597066 2.062033 1.104926 2.029152 3.491682 9 C 2.454092 1.459919 2.410352 2.752205 2.742178 10 H 2.684864 2.086566 3.293080 3.785311 2.516436 11 H 2.770023 2.127068 2.874498 3.010461 3.177424 12 H 3.377595 2.088521 2.558856 2.509771 3.705302 6 7 8 9 10 6 H 0.000000 7 H 1.775996 0.000000 8 H 2.253338 3.184109 0.000000 9 C 3.386335 2.723300 3.375252 0.000000 10 H 3.685021 3.038397 4.126686 1.090986 0.000000 11 H 3.744775 2.585437 3.848384 1.096365 1.780127 12 H 4.178058 3.720998 3.609779 1.087307 1.780586 11 12 11 H 0.000000 12 H 1.768773 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6833508 4.3301935 3.0986898 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.2451509478 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.51D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000455 0.000723 0.000032 Rot= 1.000000 -0.000277 0.000155 0.000582 Ang= -0.08 deg. 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) = -248.589050352 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003869448 0.005657766 -0.002684639 2 7 -0.004741832 -0.003748509 0.005161612 3 6 -0.001079583 -0.010909920 -0.004944092 4 8 0.002001666 0.009033365 0.002442162 5 1 -0.000008231 -0.000004696 0.000008754 6 1 0.000003385 -0.000023667 -0.000003292 7 1 -0.000009992 0.000001115 -0.000002592 8 1 -0.000009764 -0.000024949 -0.000000829 9 6 0.000028454 0.000006216 0.000136975 10 1 -0.000038615 0.000004048 -0.000014025 11 1 -0.000021935 0.000014571 -0.000049692 12 1 0.000006999 -0.000005340 -0.000050341 ------------------------------------------------------------------- Cartesian Forces: Max 0.010909920 RMS 0.003134068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010488052 RMS 0.002039824 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 38 out of 61 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 DE= -1.64D-06 DEPred=-1.61D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.0454D+00 8.4004D-02 Trust test= 1.02D+00 RLast= 2.80D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00171 0.00337 0.01111 0.04788 0.06511 Eigenvalues --- 0.06759 0.07180 0.07441 0.12451 0.13512 Eigenvalues --- 0.14463 0.15130 0.16577 0.17051 0.18253 Eigenvalues --- 0.19405 0.20930 0.25380 0.31935 0.32119 Eigenvalues --- 0.33540 0.34022 0.34389 0.34694 0.35583 Eigenvalues --- 0.36056 0.37315 0.44819 0.861621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.05804912D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68446 0.31554 Iteration 1 RMS(Cart)= 0.00228057 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75542 -0.00003 -0.00005 -0.00015 -0.00020 2.75522 R2 2.06247 -0.00000 -0.00001 0.00005 0.00004 2.06251 R3 2.06172 0.00001 0.00003 -0.00003 0.00000 2.06172 R4 2.07218 0.00000 -0.00006 0.00008 0.00002 2.07220 R5 2.59506 0.00007 -0.00028 0.00036 0.00008 2.59514 R6 2.75885 0.00004 -0.00003 0.00001 -0.00002 2.75883 R7 2.29185 0.00007 0.00005 0.00001 0.00006 2.29191 R8 2.08801 -0.00001 0.00003 -0.00004 -0.00001 2.08800 R9 2.06166 0.00003 -0.00004 0.00017 0.00014 2.06180 R10 2.07183 -0.00001 -0.00002 0.00002 -0.00000 2.07183 R11 2.05471 -0.00005 0.00007 -0.00022 -0.00014 2.05457 A1 1.92295 -0.00001 0.00028 -0.00017 0.00010 1.92305 A2 1.91739 0.00002 0.00015 -0.00003 0.00012 1.91751 A3 1.94086 -0.00000 -0.00039 0.00024 -0.00015 1.94071 A4 1.89009 0.00001 -0.00007 0.00024 0.00017 1.89026 A5 1.89688 -0.00001 0.00010 -0.00028 -0.00018 1.89671 A6 1.89466 -0.00001 -0.00006 0.00001 -0.00006 1.89460 A7 2.05033 -0.00064 0.00057 -0.00056 0.00001 2.05034 A8 1.99830 0.00267 -0.00026 0.00052 0.00026 1.99856 A9 2.03429 -0.00056 -0.00010 0.00051 0.00040 2.03469 A10 2.19285 0.00019 0.00028 0.00008 0.00035 2.19320 A11 1.95779 0.00008 -0.00009 -0.00012 -0.00021 1.95758 A12 2.13172 0.00007 -0.00020 0.00003 -0.00017 2.13155 A13 1.90076 0.00002 0.00002 0.00017 0.00019 1.90095 A14 1.95202 -0.00000 0.00001 -0.00011 -0.00011 1.95191 A15 1.90732 -0.00002 0.00011 -0.00036 -0.00024 1.90707 A16 1.90141 -0.00003 0.00031 -0.00078 -0.00047 1.90095 A17 1.91384 0.00000 -0.00028 0.00047 0.00019 1.91403 A18 1.88829 0.00003 -0.00017 0.00063 0.00045 1.88874 D1 -2.70587 0.00095 0.00327 -0.00128 0.00200 -2.70388 D2 1.09461 -0.00096 0.00302 -0.00215 0.00087 1.09549 D3 -0.62496 0.00097 0.00345 -0.00111 0.00234 -0.62262 D4 -3.10765 -0.00094 0.00320 -0.00198 0.00122 -3.10644 D5 1.47294 0.00097 0.00322 -0.00097 0.00225 1.47519 D6 -1.00976 -0.00095 0.00297 -0.00184 0.00113 -1.00863 D7 -2.40856 -0.01049 0.00000 0.00000 0.00000 -2.40856 D8 0.68987 -0.00161 -0.00030 -0.00045 -0.00075 0.68912 D9 0.06065 -0.00733 0.00021 0.00087 0.00109 0.06174 D10 -3.12411 0.00155 -0.00009 0.00043 0.00034 -3.12378 D11 -1.00694 0.00093 -0.00155 -0.00252 -0.00407 -1.01102 D12 1.09551 0.00090 -0.00114 -0.00346 -0.00460 1.09091 D13 -3.09727 0.00093 -0.00129 -0.00298 -0.00427 -3.10154 D14 2.78725 -0.00092 -0.00207 -0.00297 -0.00503 2.78222 D15 -1.39348 -0.00095 -0.00166 -0.00390 -0.00556 -1.39904 D16 0.69692 -0.00093 -0.00180 -0.00342 -0.00523 0.69169 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007128 0.001800 NO RMS Displacement 0.002281 0.001200 NO Predicted change in Energy=-2.562426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120961 -0.235197 0.035753 2 7 0 0.070479 0.283543 1.384835 3 6 0 1.182990 -0.134977 2.072648 4 8 0 1.213660 -0.448945 3.243729 5 1 0 -0.729029 0.455892 -0.550657 6 1 0 0.844938 -0.346443 -0.459203 7 1 0 -0.618445 -1.212252 0.053588 8 1 0 2.073970 -0.202376 1.422674 9 6 0 -1.159311 0.428670 2.158066 10 1 0 -1.839561 1.090426 1.619784 11 1 0 -1.655384 -0.535540 2.320012 12 1 0 -0.924034 0.857198 3.129190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458000 0.000000 3 C 2.420595 1.373291 0.000000 4 O 3.481094 2.301932 1.212826 0.000000 5 H 1.091434 2.101201 3.299496 4.357767 0.000000 6 H 1.091016 2.096936 2.563058 3.722656 1.769033 7 H 1.096559 2.117601 2.912437 3.757159 1.777652 8 H 2.596604 2.061923 1.104923 2.029081 3.490581 9 C 2.454202 1.459909 2.410678 2.753156 2.742821 10 H 2.687009 2.086747 3.292797 3.785369 2.519272 11 H 2.768122 2.126983 2.877152 3.015322 3.175187 12 H 3.377515 2.088280 2.557390 2.507761 3.706797 6 7 8 9 10 6 H 0.000000 7 H 1.775969 0.000000 8 H 2.252273 3.184861 0.000000 9 C 3.386430 2.722864 3.375371 0.000000 10 H 3.686911 3.040792 4.126247 1.091058 0.000000 11 H 3.743180 2.582607 3.850233 1.096365 1.779889 12 H 4.177867 3.719588 3.608729 1.087232 1.780700 11 12 11 H 0.000000 12 H 1.769000 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6819512 4.3295629 3.0981082 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.2383303180 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.51D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000348 -0.000699 0.000067 Rot= 1.000000 0.000166 -0.000104 -0.000209 Ang= 0.03 deg. 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) = -248.589050620 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003807366 0.005654038 -0.002712382 2 7 -0.004669590 -0.003721111 0.005242533 3 6 -0.001090332 -0.011023200 -0.004941970 4 8 0.001962159 0.009100534 0.002398227 5 1 0.000000475 -0.000002562 0.000001083 6 1 -0.000001670 -0.000005473 -0.000001905 7 1 0.000001842 -0.000003647 -0.000001398 8 1 -0.000002116 -0.000003858 0.000002478 9 6 0.000008386 -0.000004676 0.000034505 10 1 -0.000006072 0.000001547 -0.000003435 11 1 -0.000000814 0.000005824 -0.000007751 12 1 -0.000009634 0.000002583 -0.000009986 ------------------------------------------------------------------- Cartesian Forces: Max 0.011023200 RMS 0.003146881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010519095 RMS 0.002045792 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 38 out of 61 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= -2.67D-07 DEPred=-2.56D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.27D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00179 0.00337 0.01113 0.04717 0.06386 Eigenvalues --- 0.06631 0.07202 0.07418 0.12449 0.13497 Eigenvalues --- 0.14712 0.15174 0.16601 0.17055 0.18263 Eigenvalues --- 0.19458 0.20845 0.25092 0.31901 0.32140 Eigenvalues --- 0.33528 0.33964 0.34391 0.34462 0.35575 Eigenvalues --- 0.36087 0.37182 0.44012 0.858121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.95300835D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96675 0.02342 0.00984 Iteration 1 RMS(Cart)= 0.00009310 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75522 0.00000 0.00001 -0.00001 -0.00000 2.75522 R2 2.06251 -0.00000 -0.00000 -0.00000 -0.00001 2.06250 R3 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R4 2.07220 0.00000 -0.00000 0.00001 0.00001 2.07221 R5 2.59514 0.00002 -0.00001 0.00004 0.00003 2.59517 R6 2.75883 0.00001 -0.00000 0.00003 0.00003 2.75886 R7 2.29191 0.00001 -0.00000 0.00001 0.00001 2.29192 R8 2.08800 -0.00000 0.00000 -0.00001 -0.00000 2.08800 R9 2.06180 0.00001 -0.00001 0.00003 0.00002 2.06182 R10 2.07183 -0.00001 -0.00000 -0.00001 -0.00001 2.07182 R11 2.05457 -0.00001 0.00001 -0.00004 -0.00003 2.05454 A1 1.92305 -0.00000 0.00001 -0.00000 0.00000 1.92306 A2 1.91751 0.00001 0.00000 0.00003 0.00003 1.91754 A3 1.94071 0.00000 -0.00001 0.00001 0.00001 1.94071 A4 1.89026 -0.00000 -0.00001 0.00003 0.00002 1.89028 A5 1.89671 -0.00000 0.00001 -0.00002 -0.00001 1.89669 A6 1.89460 -0.00001 -0.00000 -0.00005 -0.00005 1.89455 A7 2.05034 -0.00060 0.00002 -0.00003 -0.00002 2.05033 A8 1.99856 0.00264 -0.00002 0.00007 0.00005 1.99861 A9 2.03469 -0.00058 -0.00002 0.00002 0.00000 2.03469 A10 2.19320 0.00014 -0.00000 0.00009 0.00008 2.19329 A11 1.95758 0.00011 0.00000 -0.00004 -0.00004 1.95754 A12 2.13155 0.00010 -0.00000 -0.00005 -0.00005 2.13150 A13 1.90095 -0.00000 -0.00001 -0.00003 -0.00003 1.90092 A14 1.95191 -0.00000 0.00000 -0.00000 -0.00000 1.95191 A15 1.90707 0.00001 0.00001 0.00005 0.00007 1.90714 A16 1.90095 -0.00000 0.00003 -0.00010 -0.00008 1.90087 A17 1.91403 -0.00001 -0.00001 -0.00001 -0.00003 1.91400 A18 1.88874 0.00000 -0.00002 0.00009 0.00007 1.88881 D1 -2.70388 0.00095 0.00004 0.00003 0.00007 -2.70381 D2 1.09549 -0.00095 0.00007 -0.00005 0.00001 1.09550 D3 -0.62262 0.00095 0.00003 0.00008 0.00011 -0.62251 D4 -3.10644 -0.00095 0.00006 -0.00000 0.00006 -3.10638 D5 1.47519 0.00095 0.00003 0.00005 0.00007 1.47526 D6 -1.00863 -0.00095 0.00006 -0.00004 0.00002 -1.00861 D7 -2.40856 -0.01052 0.00000 0.00000 -0.00000 -2.40856 D8 0.68912 -0.00158 0.00002 -0.00012 -0.00011 0.68901 D9 0.06174 -0.00738 -0.00003 0.00009 0.00007 0.06181 D10 -3.12378 0.00157 -0.00001 -0.00002 -0.00003 -3.12381 D11 -1.01102 0.00093 0.00009 0.00011 0.00020 -1.01082 D12 1.09091 0.00093 0.00012 -0.00004 0.00008 1.09098 D13 -3.10154 0.00093 0.00010 0.00011 0.00021 -3.10133 D14 2.78222 -0.00093 0.00010 0.00005 0.00015 2.78237 D15 -1.39904 -0.00094 0.00013 -0.00010 0.00003 -1.39901 D16 0.69169 -0.00093 0.00012 0.00005 0.00017 0.69186 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-7.242467D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.458 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,6) 1.091 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3733 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4599 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2128 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.1827 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8651 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1944 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.3037 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.6733 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.5526 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.4759 -DE/DX = -0.0006 ! ! A8 A(1,2,9) 114.5092 -DE/DX = 0.0026 ! ! A9 A(3,2,9) 116.5793 -DE/DX = -0.0006 ! ! A10 A(2,3,4) 125.6612 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 112.161 -DE/DX = 0.0001 ! ! A12 A(4,3,8) 122.1287 -DE/DX = 0.0001 ! ! A13 A(2,9,10) 108.9166 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.8364 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.2671 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.9163 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6657 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2168 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -154.9207 -DE/DX = 0.001 ! ! D2 D(5,1,2,9) 62.7669 -DE/DX = -0.001 ! ! D3 D(6,1,2,3) -35.6734 -DE/DX = 0.001 ! ! D4 D(6,1,2,9) -177.9859 -DE/DX = -0.0009 ! ! D5 D(7,1,2,3) 84.522 -DE/DX = 0.001 ! ! D6 D(7,1,2,9) -57.7905 -DE/DX = -0.001 ! ! D7 D(1,2,3,4) -138.0002 -DE/DX = -0.0105 ! ! D8 D(1,2,3,8) 39.4834 -DE/DX = -0.0016 ! ! D9 D(9,2,3,4) 3.5372 -DE/DX = -0.0074 ! ! D10 D(9,2,3,8) -178.9792 -DE/DX = 0.0016 ! ! D11 D(1,2,9,10) -57.927 -DE/DX = 0.0009 ! ! D12 D(1,2,9,11) 62.5044 -DE/DX = 0.0009 ! ! D13 D(1,2,9,12) -177.7052 -DE/DX = 0.0009 ! ! D14 D(3,2,9,10) 159.4094 -DE/DX = -0.0009 ! ! D15 D(3,2,9,11) -80.1592 -DE/DX = -0.0009 ! ! D16 D(3,2,9,12) 39.6312 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01447420 RMS(Int)= 0.01002547 Iteration 2 RMS(Cart)= 0.00029049 RMS(Int)= 0.01002126 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.01002126 Iteration 1 RMS(Cart)= 0.00598793 RMS(Int)= 0.00412596 Iteration 2 RMS(Cart)= 0.00247207 RMS(Int)= 0.00459775 Iteration 3 RMS(Cart)= 0.00101856 RMS(Int)= 0.00502322 Iteration 4 RMS(Cart)= 0.00041935 RMS(Int)= 0.00522724 Iteration 5 RMS(Cart)= 0.00017260 RMS(Int)= 0.00531540 Iteration 6 RMS(Cart)= 0.00007103 RMS(Int)= 0.00535235 Iteration 7 RMS(Cart)= 0.00002923 RMS(Int)= 0.00536766 Iteration 8 RMS(Cart)= 0.00001203 RMS(Int)= 0.00537398 Iteration 9 RMS(Cart)= 0.00000495 RMS(Int)= 0.00537658 Iteration 10 RMS(Cart)= 0.00000204 RMS(Int)= 0.00537766 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00537810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125522 -0.234340 0.047646 2 7 0 0.082677 0.301667 1.387479 3 6 0 1.194785 -0.113557 2.077970 4 8 0 1.206387 -0.504471 3.226226 5 1 0 -0.739716 0.449884 -0.540427 6 1 0 0.834242 -0.353402 -0.457334 7 1 0 -0.623964 -1.210404 0.084156 8 1 0 2.084847 -0.183014 1.426959 9 6 0 -1.156475 0.433018 2.148179 10 1 0 -1.839063 1.086110 1.602297 11 1 0 -1.642754 -0.536820 2.306157 12 1 0 -0.936129 0.865331 3.121114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458014 0.000000 3 C 2.424874 1.373308 0.000000 4 O 3.456924 2.300777 1.213029 0.000000 5 H 1.091433 2.101219 3.303901 4.345778 0.000000 6 H 1.091022 2.096975 2.572019 3.705391 1.769044 7 H 1.096576 2.117629 2.913111 3.704204 1.777656 8 H 2.605930 2.060379 1.104921 2.027902 3.499903 9 C 2.433201 1.459936 2.414974 2.761194 2.720767 10 H 2.663972 2.086763 3.296923 3.800245 2.490907 11 H 2.737582 2.127003 2.877995 2.994191 3.145171 12 H 3.363415 2.088342 2.566548 2.545150 3.690265 6 7 8 9 10 6 H 0.000000 7 H 1.775959 0.000000 8 H 2.267951 3.193166 0.000000 9 C 3.371959 2.691578 3.377251 0.000000 10 H 3.668901 3.009185 4.127771 1.091074 0.000000 11 H 3.715647 2.535535 3.846190 1.096362 1.779847 12 H 4.174304 3.691780 3.618769 1.087221 1.780684 11 12 11 H 0.000000 12 H 1.769040 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6669929 4.3344592 3.1231710 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.3586567288 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.45D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.006217 0.023648 -0.002926 Rot= 0.999986 -0.004433 0.000369 0.002785 Ang= -0.60 deg. 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) = -248.586682855 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006904316 0.006044430 -0.003946699 2 7 -0.008620147 -0.000187158 0.004522717 3 6 -0.003389907 -0.022235470 -0.008745496 4 8 0.003028937 0.013372279 0.004494950 5 1 0.000035771 0.000016831 0.000059520 6 1 0.000034721 -0.000151203 -0.000412424 7 1 0.000168962 -0.000076713 0.000378933 8 1 0.000924337 0.002954543 0.000899935 9 6 0.001129149 0.000149883 0.002346757 10 1 0.000140077 0.000061106 0.000050722 11 1 0.000039555 -0.000039184 0.000068396 12 1 -0.000395772 0.000090656 0.000282688 ------------------------------------------------------------------- Cartesian Forces: Max 0.022235470 RMS 0.005278416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016075482 RMS 0.003295223 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00179 0.00337 0.01118 0.04751 0.06386 Eigenvalues --- 0.06632 0.07203 0.07418 0.12442 0.13493 Eigenvalues --- 0.14712 0.15169 0.16600 0.16956 0.18214 Eigenvalues --- 0.19408 0.20830 0.25098 0.31901 0.32137 Eigenvalues --- 0.33520 0.33965 0.34391 0.34463 0.35573 Eigenvalues --- 0.36079 0.37150 0.44013 0.858111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.05977107D-04 EMin= 1.78830528D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01955908 RMS(Int)= 0.00051351 Iteration 2 RMS(Cart)= 0.00061431 RMS(Int)= 0.00026430 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00026430 Iteration 1 RMS(Cart)= 0.00005293 RMS(Int)= 0.00003567 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00003974 Iteration 3 RMS(Cart)= 0.00000884 RMS(Int)= 0.00004338 Iteration 4 RMS(Cart)= 0.00000361 RMS(Int)= 0.00004512 Iteration 5 RMS(Cart)= 0.00000148 RMS(Int)= 0.00004586 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00004617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75525 0.00044 0.00000 0.00362 0.00362 2.75887 R2 2.06251 -0.00004 0.00000 -0.00045 -0.00045 2.06206 R3 2.06173 0.00024 0.00000 0.00034 0.00034 2.06207 R4 2.07223 0.00000 0.00000 0.00013 0.00013 2.07235 R5 2.59518 0.00056 0.00000 0.00695 0.00695 2.60213 R6 2.75888 0.00068 0.00000 0.00293 0.00293 2.76181 R7 2.29229 -0.00003 0.00000 -0.00179 -0.00179 2.29051 R8 2.08800 0.00003 0.00000 0.00010 0.00010 2.08810 R9 2.06183 -0.00008 0.00000 -0.00033 -0.00033 2.06150 R10 2.07182 0.00003 0.00000 0.00016 0.00016 2.07198 R11 2.05455 0.00021 0.00000 0.00024 0.00024 2.05479 A1 1.92306 -0.00004 0.00000 -0.00190 -0.00190 1.92116 A2 1.91754 0.00065 0.00000 0.00065 0.00065 1.91819 A3 1.94071 -0.00066 0.00000 -0.00068 -0.00068 1.94003 A4 1.89027 -0.00016 0.00000 -0.00015 -0.00015 1.89012 A5 1.89669 0.00028 0.00000 0.00145 0.00145 1.89814 A6 1.89456 -0.00007 0.00000 0.00068 0.00068 1.89524 A7 2.05615 -0.00277 0.00000 -0.02365 -0.02384 2.03231 A8 1.97218 0.00728 0.00000 0.01379 0.01308 1.98526 A9 2.04043 -0.00283 0.00000 -0.01956 -0.01979 2.02064 A10 2.19091 0.00172 0.00000 0.00377 0.00293 2.19384 A11 1.95530 0.00046 0.00000 0.00296 0.00211 1.95741 A12 2.12912 -0.00021 0.00000 0.00215 0.00130 2.13043 A13 1.90093 -0.00020 0.00000 -0.00193 -0.00193 1.89899 A14 1.95191 -0.00010 0.00000 0.00195 0.00195 1.95386 A15 1.90714 0.00067 0.00000 0.00070 0.00070 1.90783 A16 1.90087 0.00010 0.00000 0.00091 0.00091 1.90178 A17 1.91400 -0.00024 0.00000 -0.00095 -0.00096 1.91304 A18 1.88882 -0.00024 0.00000 -0.00070 -0.00070 1.88811 D1 -2.71328 0.00052 0.00000 -0.04704 -0.04714 -2.76042 D2 1.10495 -0.00083 0.00000 -0.00017 -0.00007 1.10487 D3 -0.63199 0.00070 0.00000 -0.04799 -0.04809 -0.68007 D4 -3.09694 -0.00065 0.00000 -0.00112 -0.00102 -3.09797 D5 1.46579 0.00062 0.00000 -0.04715 -0.04724 1.41855 D6 -0.99917 -0.00073 0.00000 -0.00027 -0.00018 -0.99935 D7 -2.30384 -0.01608 0.00000 0.00000 0.00000 -2.30384 D8 0.70492 0.00049 0.00000 0.07478 0.07451 0.77943 D9 0.13491 -0.01082 0.00000 -0.03608 -0.03549 0.09942 D10 -3.13951 0.00574 0.00000 0.03870 0.03902 -3.10049 D11 -1.02009 0.00067 0.00000 -0.00814 -0.00826 -1.02835 D12 1.08172 0.00060 0.00000 -0.00705 -0.00718 1.07454 D13 -3.11059 0.00068 0.00000 -0.00623 -0.00636 -3.11695 D14 2.79166 -0.00064 0.00000 0.04014 0.04026 2.83192 D15 -1.38973 -0.00071 0.00000 0.04122 0.04135 -1.34838 D16 0.70115 -0.00063 0.00000 0.04204 0.04217 0.74331 Item Value Threshold Converged? Maximum Force 0.003326 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.045423 0.001800 NO RMS Displacement 0.019713 0.001200 NO Predicted change in Energy=-3.532967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121214 -0.235123 0.041217 2 7 0 0.078960 0.316745 1.377916 3 6 0 1.179593 -0.136760 2.070039 4 8 0 1.182351 -0.525331 3.218147 5 1 0 -0.747650 0.434367 -0.550449 6 1 0 0.839813 -0.341267 -0.464624 7 1 0 -0.602559 -1.219399 0.087399 8 1 0 2.085428 -0.167968 1.438010 9 6 0 -1.153170 0.440579 2.154103 10 1 0 -1.846231 1.086293 1.613007 11 1 0 -1.630456 -0.531932 2.323252 12 1 0 -0.925551 0.879796 3.122404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459929 0.000000 3 C 2.412031 1.376987 0.000000 4 O 3.446213 2.304997 1.212084 0.000000 5 H 1.091195 2.101360 3.302636 4.341456 0.000000 6 H 1.091199 2.099246 2.565500 3.703244 1.768902 7 H 1.096642 2.118877 2.877330 3.670042 1.778438 8 H 2.612434 2.065059 1.104975 2.027842 3.513276 9 C 2.446588 1.461487 2.404614 2.742230 2.734792 10 H 2.681855 2.086584 3.295504 3.787626 2.512456 11 H 2.752015 2.129792 2.848973 2.951739 3.157727 12 H 3.373976 2.090289 2.563687 2.535113 3.704039 6 7 8 9 10 6 H 0.000000 7 H 1.776593 0.000000 8 H 2.280703 3.186680 0.000000 9 C 3.382454 2.707390 3.372185 0.000000 10 H 3.683655 3.031570 4.130585 1.090900 0.000000 11 H 3.729723 2.555038 3.837175 1.096444 1.780353 12 H 4.180225 3.704348 3.605688 1.087349 1.780048 11 12 11 H 0.000000 12 H 1.768759 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6023406 4.3668222 3.1376842 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.4103094425 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.42D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.002927 0.007926 -0.007845 Rot= 0.999991 -0.001858 0.001133 0.003707 Ang= -0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.587030869 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004515972 0.006240326 -0.003390697 2 7 -0.005859485 -0.004012190 0.006555861 3 6 -0.000639619 -0.012769052 -0.006554669 4 8 0.002116699 0.010308302 0.003332093 5 1 0.000017273 -0.000004926 0.000000701 6 1 -0.000021960 -0.000017036 -0.000053003 7 1 0.000033018 -0.000026392 -0.000015909 8 1 -0.000003788 0.000050460 0.000064179 9 6 -0.000088449 0.000094429 0.000072686 10 1 -0.000008049 0.000040604 -0.000002288 11 1 0.000058563 0.000047406 -0.000004432 12 1 -0.000120174 0.000048068 -0.000004521 ------------------------------------------------------------------- Cartesian Forces: Max 0.012769052 RMS 0.003698978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012169930 RMS 0.002361246 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.48D-04 DEPred=-3.53D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D+00 4.4097D-01 Trust test= 9.85D-01 RLast= 1.47D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00339 0.01133 0.04668 0.06377 Eigenvalues --- 0.06634 0.07208 0.07424 0.12440 0.13482 Eigenvalues --- 0.14714 0.15192 0.16601 0.16865 0.18182 Eigenvalues --- 0.19403 0.20630 0.25058 0.31892 0.32120 Eigenvalues --- 0.33507 0.33967 0.34390 0.34469 0.35564 Eigenvalues --- 0.36054 0.37096 0.43973 0.858151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.62631446D-06 EMin= 1.78466097D-03 Quartic linear search produced a step of 0.00073. Iteration 1 RMS(Cart)= 0.00538597 RMS(Int)= 0.00001954 Iteration 2 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75887 0.00020 0.00000 0.00047 0.00047 2.75933 R2 2.06206 -0.00001 -0.00000 -0.00013 -0.00013 2.06193 R3 2.06207 0.00001 0.00000 0.00005 0.00005 2.06212 R4 2.07235 0.00001 0.00000 0.00003 0.00003 2.07238 R5 2.60213 0.00038 0.00001 0.00058 0.00058 2.60271 R6 2.76181 0.00019 0.00000 0.00028 0.00028 2.76209 R7 2.29051 -0.00014 -0.00000 -0.00022 -0.00022 2.29029 R8 2.08810 -0.00004 0.00000 -0.00016 -0.00016 2.08794 R9 2.06150 0.00003 -0.00000 0.00003 0.00003 2.06153 R10 2.07198 -0.00007 0.00000 -0.00018 -0.00018 2.07180 R11 2.05479 -0.00001 0.00000 0.00007 0.00007 2.05486 A1 1.92116 -0.00001 -0.00000 -0.00032 -0.00033 1.92084 A2 1.91819 0.00008 0.00000 0.00047 0.00047 1.91866 A3 1.94003 0.00001 -0.00000 0.00027 0.00026 1.94030 A4 1.89012 -0.00004 -0.00000 -0.00026 -0.00026 1.88986 A5 1.89814 0.00001 0.00000 0.00029 0.00029 1.89843 A6 1.89524 -0.00005 0.00000 -0.00046 -0.00046 1.89478 A7 2.03231 -0.00070 -0.00002 0.00160 0.00158 2.03389 A8 1.98526 0.00319 0.00001 0.00102 0.00102 1.98628 A9 2.02064 -0.00054 -0.00001 0.00169 0.00167 2.02232 A10 2.19384 0.00026 0.00000 0.00017 0.00017 2.19401 A11 1.95741 0.00017 0.00000 0.00007 0.00007 1.95748 A12 2.13043 0.00010 0.00000 -0.00016 -0.00016 2.13027 A13 1.89899 -0.00003 -0.00000 -0.00074 -0.00074 1.89825 A14 1.95386 -0.00005 0.00000 0.00039 0.00040 1.95426 A15 1.90783 0.00017 0.00000 0.00127 0.00127 1.90911 A16 1.90178 0.00003 0.00000 0.00030 0.00030 1.90208 A17 1.91304 -0.00009 -0.00000 -0.00084 -0.00084 1.91220 A18 1.88811 -0.00003 -0.00000 -0.00041 -0.00041 1.88770 D1 -2.76042 0.00111 -0.00003 -0.00115 -0.00118 -2.76160 D2 1.10487 -0.00112 -0.00000 -0.00719 -0.00719 1.09768 D3 -0.68007 0.00111 -0.00003 -0.00138 -0.00141 -0.68149 D4 -3.09797 -0.00113 -0.00000 -0.00742 -0.00742 -3.10539 D5 1.41855 0.00110 -0.00003 -0.00147 -0.00150 1.41704 D6 -0.99935 -0.00113 -0.00000 -0.00751 -0.00751 -1.00686 D7 -2.30384 -0.01217 0.00000 0.00000 0.00000 -2.30384 D8 0.77943 -0.00185 0.00005 0.00144 0.00149 0.78093 D9 0.09942 -0.00835 -0.00003 0.00589 0.00586 0.10528 D10 -3.10049 0.00197 0.00003 0.00733 0.00736 -3.09314 D11 -1.02835 0.00108 -0.00001 0.01227 0.01226 -1.01609 D12 1.07454 0.00106 -0.00001 0.01240 0.01239 1.08693 D13 -3.11695 0.00110 -0.00000 0.01298 0.01297 -3.10398 D14 2.83192 -0.00105 0.00003 0.00630 0.00633 2.83825 D15 -1.34838 -0.00107 0.00003 0.00643 0.00646 -1.34192 D16 0.74331 -0.00103 0.00003 0.00701 0.00704 0.75036 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.017800 0.001800 NO RMS Displacement 0.005386 0.001200 NO Predicted change in Energy=-2.462611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121346 -0.234659 0.040435 2 7 0 0.078917 0.313243 1.379022 3 6 0 1.180140 -0.140053 2.070959 4 8 0 1.183032 -0.531306 3.218035 5 1 0 -0.749825 0.435600 -0.548060 6 1 0 0.839194 -0.336924 -0.467187 7 1 0 -0.600156 -1.220327 0.083484 8 1 0 2.086744 -0.166779 1.439975 9 6 0 -1.153372 0.441169 2.154569 10 1 0 -1.847177 1.081343 1.607848 11 1 0 -1.629090 -0.530522 2.332015 12 1 0 -0.927747 0.889216 3.119326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460177 0.000000 3 C 2.413679 1.377296 0.000000 4 O 3.447686 2.305276 1.211969 0.000000 5 H 1.091127 2.101292 3.303846 4.342155 0.000000 6 H 1.091227 2.099815 2.568499 3.706328 1.768704 7 H 1.096656 2.119291 2.878629 3.671500 1.778579 8 H 2.615145 2.065310 1.104892 2.027578 3.515859 9 C 2.447730 1.461634 2.406259 2.745076 2.732597 10 H 2.677150 2.086187 3.297109 3.791504 2.503818 11 H 2.759015 2.130122 2.848225 2.948399 3.162488 12 H 3.375344 2.091358 2.569368 2.546176 3.699614 6 7 8 9 10 6 H 0.000000 7 H 1.776336 0.000000 8 H 2.285300 3.188959 0.000000 9 C 3.383689 2.712196 3.373217 0.000000 10 H 3.678837 3.029262 4.130584 1.090914 0.000000 11 H 3.737035 2.567182 3.838680 1.096347 1.780474 12 H 4.181934 3.711310 3.608671 1.087386 1.779559 11 12 11 H 0.000000 12 H 1.768444 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5959125 4.3624774 3.1342867 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.3555336564 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.43D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000364 -0.000228 0.000480 Rot= 1.000000 -0.000457 0.000005 0.000491 Ang= -0.08 deg. 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) = -248.587032094 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004583425 0.006165968 -0.003114992 2 7 -0.005669185 -0.003754209 0.006538902 3 6 -0.000903603 -0.012563263 -0.006873330 4 8 0.001973812 0.010297480 0.003522400 5 1 -0.000005205 0.000010478 -0.000008322 6 1 0.000010147 -0.000007289 0.000026315 7 1 -0.000012581 0.000002999 -0.000009212 8 1 -0.000008454 -0.000056372 -0.000040241 9 6 0.000003346 -0.000136906 -0.000008004 10 1 -0.000006507 0.000018612 0.000017325 11 1 -0.000003413 0.000006502 -0.000039520 12 1 0.000038217 0.000016001 -0.000011320 ------------------------------------------------------------------- Cartesian Forces: Max 0.012563263 RMS 0.003674183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012136802 RMS 0.002353848 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 39 out of 61 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 DE= -1.22D-06 DEPred=-2.46D-06 R= 4.97D-01 Trust test= 4.97D-01 RLast= 2.96D-02 DXMaxT set to 3.00D+00 ITU= 0 1 0 Eigenvalues --- 0.00182 0.00329 0.01562 0.04718 0.06370 Eigenvalues --- 0.06634 0.07198 0.07422 0.12471 0.13482 Eigenvalues --- 0.14789 0.15191 0.16600 0.16870 0.18214 Eigenvalues --- 0.19301 0.20694 0.25350 0.31959 0.32245 Eigenvalues --- 0.33518 0.33967 0.34384 0.34461 0.35572 Eigenvalues --- 0.36191 0.37093 0.44384 0.857861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.39192183D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51524 0.48476 Iteration 1 RMS(Cart)= 0.00272727 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75933 -0.00010 -0.00023 0.00003 -0.00019 2.75914 R2 2.06193 0.00001 0.00006 0.00001 0.00007 2.06201 R3 2.06212 -0.00000 -0.00002 0.00001 -0.00002 2.06210 R4 2.07238 0.00000 -0.00001 0.00001 0.00000 2.07238 R5 2.60271 -0.00009 -0.00028 0.00021 -0.00007 2.60264 R6 2.76209 -0.00006 -0.00013 0.00004 -0.00009 2.76200 R7 2.29029 0.00001 0.00010 -0.00008 0.00002 2.29031 R8 2.08794 0.00002 0.00008 -0.00004 0.00004 2.08798 R9 2.06153 0.00001 -0.00001 0.00006 0.00005 2.06158 R10 2.07180 -0.00001 0.00009 -0.00011 -0.00002 2.07178 R11 2.05486 0.00000 -0.00003 0.00001 -0.00003 2.05484 A1 1.92084 0.00000 0.00016 0.00004 0.00020 1.92104 A2 1.91866 -0.00004 -0.00023 0.00008 -0.00015 1.91851 A3 1.94030 0.00002 -0.00013 0.00005 -0.00008 1.94022 A4 1.88986 0.00002 0.00012 -0.00005 0.00008 1.88994 A5 1.89843 -0.00001 -0.00014 0.00005 -0.00009 1.89834 A6 1.89478 0.00001 0.00022 -0.00018 0.00004 1.89483 A7 2.03389 -0.00070 -0.00076 0.00037 -0.00039 2.03350 A8 1.98628 0.00325 -0.00049 0.00009 -0.00040 1.98587 A9 2.02232 -0.00070 -0.00081 0.00062 -0.00019 2.02213 A10 2.19401 0.00009 -0.00008 -0.00002 -0.00011 2.19390 A11 1.95748 0.00020 -0.00003 -0.00001 -0.00004 1.95744 A12 2.13027 0.00023 0.00008 0.00002 0.00010 2.13037 A13 1.89825 0.00003 0.00036 -0.00005 0.00031 1.89856 A14 1.95426 -0.00001 -0.00019 -0.00007 -0.00026 1.95400 A15 1.90911 -0.00006 -0.00062 0.00027 -0.00035 1.90875 A16 1.90208 -0.00000 -0.00014 0.00004 -0.00011 1.90197 A17 1.91220 0.00000 0.00041 -0.00035 0.00005 1.91225 A18 1.88770 0.00004 0.00020 0.00016 0.00036 1.88806 D1 -2.76160 0.00104 0.00057 0.00120 0.00177 -2.75983 D2 1.09768 -0.00102 0.00349 -0.00040 0.00309 1.10076 D3 -0.68149 0.00104 0.00068 0.00122 0.00190 -0.67959 D4 -3.10539 -0.00102 0.00360 -0.00039 0.00321 -3.10218 D5 1.41704 0.00104 0.00073 0.00108 0.00180 1.41885 D6 -1.00686 -0.00102 0.00364 -0.00053 0.00312 -1.00374 D7 -2.30384 -0.01214 -0.00000 0.00000 -0.00000 -2.30384 D8 0.78093 -0.00193 -0.00072 -0.00031 -0.00103 0.77990 D9 0.10528 -0.00842 -0.00284 0.00140 -0.00143 0.10385 D10 -3.09314 0.00179 -0.00357 0.00111 -0.00246 -3.09560 D11 -1.01609 0.00099 -0.00594 0.00001 -0.00594 -1.02202 D12 1.08693 0.00100 -0.00601 -0.00002 -0.00603 1.08090 D13 -3.10398 0.00101 -0.00629 0.00031 -0.00598 -3.10996 D14 2.83825 -0.00104 -0.00307 -0.00148 -0.00455 2.83370 D15 -1.34192 -0.00103 -0.00313 -0.00151 -0.00464 -1.34656 D16 0.75036 -0.00102 -0.00341 -0.00117 -0.00459 0.74577 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.008947 0.001800 NO RMS Displacement 0.002727 0.001200 NO Predicted change in Energy=-5.925382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121395 -0.235120 0.040845 2 7 0 0.078814 0.314234 1.378733 3 6 0 1.180310 -0.138334 2.070635 4 8 0 1.183539 -0.528581 3.218065 5 1 0 -0.748620 0.435103 -0.549097 6 1 0 0.839383 -0.339425 -0.465891 7 1 0 -0.601605 -1.220059 0.084996 8 1 0 2.086447 -0.166475 1.439007 9 6 0 -1.153486 0.440827 2.154389 10 1 0 -1.846368 1.084320 1.610348 11 1 0 -1.630592 -0.530971 2.327408 12 1 0 -0.927111 0.884481 3.120983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460074 0.000000 3 C 2.413265 1.377258 0.000000 4 O 3.447273 2.305189 1.211981 0.000000 5 H 1.091166 2.101377 3.303422 4.342054 0.000000 6 H 1.091217 2.099612 2.567223 3.704828 1.768777 7 H 1.096656 2.119146 2.878908 3.671648 1.778553 8 H 2.614217 2.065262 1.104912 2.027661 3.514550 9 C 2.447281 1.461585 2.406044 2.744603 2.733640 10 H 2.679514 2.086385 3.296593 3.790322 2.507935 11 H 2.755644 2.129888 2.849784 2.951713 3.159977 12 H 3.374898 2.091053 2.567217 2.541852 3.701795 6 7 8 9 10 6 H 0.000000 7 H 1.776356 0.000000 8 H 2.283356 3.188888 0.000000 9 C 3.383222 2.710258 3.373093 0.000000 10 H 3.681179 3.030890 4.130482 1.090940 0.000000 11 H 3.733629 2.561653 3.839075 1.096338 1.780421 12 H 4.181401 3.708403 3.607643 1.087372 1.779603 11 12 11 H 0.000000 12 H 1.768657 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5975897 4.3634706 3.1350720 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.3692774599 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.43D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000283 -0.000278 -0.000090 Rot= 1.000000 0.000232 -0.000059 -0.000278 Ang= 0.04 deg. 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) = -248.587032686 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004571017 0.006198074 -0.003216684 2 7 -0.005692624 -0.003818210 0.006539526 3 6 -0.000914115 -0.012681050 -0.006816986 4 8 0.002037372 0.010314105 0.003502110 5 1 0.000000035 -0.000000201 -0.000000407 6 1 0.000001296 -0.000002645 -0.000001849 7 1 0.000001675 -0.000002775 -0.000002480 8 1 -0.000001941 -0.000001236 -0.000002435 9 6 -0.000000894 -0.000023522 0.000009973 10 1 -0.000001378 0.000004941 -0.000000254 11 1 0.000002490 0.000004373 -0.000004869 12 1 -0.000002933 0.000008147 -0.000005647 ------------------------------------------------------------------- Cartesian Forces: Max 0.012681050 RMS 0.003690531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012178515 RMS 0.002361523 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 39 out of 61 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= -5.92D-07 DEPred=-5.93D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.48D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00193 0.00334 0.01528 0.04685 0.06355 Eigenvalues --- 0.06632 0.07125 0.07422 0.12447 0.13478 Eigenvalues --- 0.14762 0.15180 0.16599 0.16868 0.18204 Eigenvalues --- 0.19260 0.20692 0.25341 0.31965 0.32213 Eigenvalues --- 0.33519 0.33967 0.34340 0.34461 0.35574 Eigenvalues --- 0.36156 0.37095 0.44421 0.857961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.53157128D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81270 0.11624 0.07105 Iteration 1 RMS(Cart)= 0.00018562 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75914 -0.00001 0.00000 -0.00002 -0.00002 2.75913 R2 2.06201 0.00000 -0.00000 0.00001 0.00000 2.06201 R3 2.06210 0.00000 -0.00000 0.00001 0.00001 2.06211 R4 2.07238 0.00000 -0.00000 0.00001 0.00001 2.07239 R5 2.60264 0.00001 -0.00003 0.00005 0.00002 2.60266 R6 2.76200 0.00000 -0.00000 0.00001 0.00001 2.76201 R7 2.29031 -0.00000 0.00001 -0.00001 -0.00000 2.29031 R8 2.08798 0.00000 0.00000 -0.00000 0.00000 2.08798 R9 2.06158 0.00000 -0.00001 0.00002 0.00001 2.06159 R10 2.07178 -0.00001 0.00002 -0.00003 -0.00002 2.07176 R11 2.05484 -0.00000 0.00000 -0.00001 -0.00001 2.05483 A1 1.92104 -0.00000 -0.00001 0.00001 -0.00000 1.92103 A2 1.91851 0.00000 -0.00001 0.00002 0.00002 1.91853 A3 1.94022 0.00000 -0.00000 0.00003 0.00002 1.94024 A4 1.88994 -0.00000 0.00000 -0.00000 0.00000 1.88994 A5 1.89834 -0.00000 -0.00000 -0.00001 -0.00001 1.89833 A6 1.89483 -0.00000 0.00002 -0.00005 -0.00003 1.89480 A7 2.03350 -0.00069 -0.00004 0.00001 -0.00002 2.03347 A8 1.98587 0.00326 0.00000 -0.00003 -0.00003 1.98585 A9 2.02213 -0.00069 -0.00008 0.00004 -0.00005 2.02208 A10 2.19390 0.00018 0.00001 -0.00001 -0.00000 2.19390 A11 1.95744 0.00017 0.00000 -0.00002 -0.00002 1.95742 A12 2.13037 0.00018 -0.00001 0.00002 0.00002 2.13038 A13 1.89856 -0.00000 -0.00000 -0.00002 -0.00003 1.89853 A14 1.95400 -0.00000 0.00002 -0.00001 0.00001 1.95401 A15 1.90875 0.00000 -0.00002 0.00003 0.00001 1.90876 A16 1.90197 0.00000 -0.00000 0.00001 0.00001 1.90198 A17 1.91225 -0.00001 0.00005 -0.00011 -0.00006 1.91219 A18 1.88806 0.00001 -0.00004 0.00010 0.00006 1.88812 D1 -2.75983 0.00105 -0.00025 0.00018 -0.00007 -2.75990 D2 1.10076 -0.00105 -0.00007 0.00014 0.00007 1.10084 D3 -0.67959 0.00105 -0.00026 0.00020 -0.00006 -0.67965 D4 -3.10218 -0.00105 -0.00007 0.00016 0.00008 -3.10209 D5 1.41885 0.00105 -0.00023 0.00016 -0.00007 1.41878 D6 -1.00374 -0.00105 -0.00005 0.00012 0.00007 -1.00367 D7 -2.30384 -0.01218 0.00000 0.00000 0.00000 -2.30384 D8 0.77990 -0.00189 0.00009 -0.00012 -0.00003 0.77987 D9 0.10385 -0.00842 -0.00015 0.00001 -0.00013 0.10372 D10 -3.09560 0.00187 -0.00006 -0.00010 -0.00017 -3.09576 D11 -1.02202 0.00103 0.00024 0.00006 0.00030 -1.02172 D12 1.08090 0.00103 0.00025 0.00005 0.00030 1.08120 D13 -3.10996 0.00104 0.00020 0.00019 0.00039 -3.10957 D14 2.83370 -0.00103 0.00040 0.00003 0.00043 2.83413 D15 -1.34656 -0.00103 0.00041 0.00002 0.00043 -1.34613 D16 0.74577 -0.00103 0.00036 0.00016 0.00052 0.74629 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000602 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-2.180360D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4601 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3773 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4616 -DE/DX = 0.0 ! ! R7 R(3,4) 1.212 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0963 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.0674 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.9225 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1662 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.2856 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.7667 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.5656 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5107 -DE/DX = -0.0007 ! ! A8 A(1,2,9) 113.7822 -DE/DX = 0.0033 ! ! A9 A(3,2,9) 115.8593 -DE/DX = -0.0007 ! ! A10 A(2,3,4) 125.7011 -DE/DX = 0.0002 ! ! A11 A(2,3,8) 112.1528 -DE/DX = 0.0002 ! ! A12 A(4,3,8) 122.061 -DE/DX = 0.0002 ! ! A13 A(2,9,10) 108.7794 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.9557 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.3636 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.9749 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.564 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.178 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -158.1267 -DE/DX = 0.001 ! ! D2 D(5,1,2,9) 63.0691 -DE/DX = -0.001 ! ! D3 D(6,1,2,3) -38.9375 -DE/DX = 0.001 ! ! D4 D(6,1,2,9) -177.7416 -DE/DX = -0.001 ! ! D5 D(7,1,2,3) 81.2939 -DE/DX = 0.001 ! ! D6 D(7,1,2,9) -57.5103 -DE/DX = -0.001 ! ! D7 D(1,2,3,4) -132.0001 -DE/DX = -0.0122 ! ! D8 D(1,2,3,8) 44.685 -DE/DX = -0.0019 ! ! D9 D(9,2,3,4) 5.9503 -DE/DX = -0.0084 ! ! D10 D(9,2,3,8) -177.3645 -DE/DX = 0.0019 ! ! D11 D(1,2,9,10) -58.5576 -DE/DX = 0.001 ! ! D12 D(1,2,9,11) 61.931 -DE/DX = 0.001 ! ! D13 D(1,2,9,12) -178.1874 -DE/DX = 0.001 ! ! D14 D(3,2,9,10) 162.3593 -DE/DX = -0.001 ! ! D15 D(3,2,9,11) -77.1521 -DE/DX = -0.001 ! ! D16 D(3,2,9,12) 42.7295 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01479215 RMS(Int)= 0.00998370 Iteration 2 RMS(Cart)= 0.00028948 RMS(Int)= 0.00997947 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00997947 Iteration 1 RMS(Cart)= 0.00607185 RMS(Int)= 0.00407525 Iteration 2 RMS(Cart)= 0.00248685 RMS(Int)= 0.00454021 Iteration 3 RMS(Cart)= 0.00101652 RMS(Int)= 0.00495579 Iteration 4 RMS(Cart)= 0.00041519 RMS(Int)= 0.00515330 Iteration 5 RMS(Cart)= 0.00016953 RMS(Int)= 0.00523792 Iteration 6 RMS(Cart)= 0.00006921 RMS(Int)= 0.00527310 Iteration 7 RMS(Cart)= 0.00002826 RMS(Int)= 0.00528756 Iteration 8 RMS(Cart)= 0.00001154 RMS(Int)= 0.00529348 Iteration 9 RMS(Cart)= 0.00000471 RMS(Int)= 0.00529590 Iteration 10 RMS(Cart)= 0.00000192 RMS(Int)= 0.00529688 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00529729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126207 -0.234077 0.053911 2 7 0 0.091553 0.332185 1.381981 3 6 0 1.192308 -0.117416 2.077013 4 8 0 1.177324 -0.582502 3.196315 5 1 0 -0.759036 0.429937 -0.537073 6 1 0 0.828082 -0.347346 -0.463080 7 1 0 -0.608109 -1.217190 0.116738 8 1 0 2.097563 -0.147462 1.444208 9 6 0 -1.150677 0.444784 2.143864 10 1 0 -1.844952 1.079837 1.591722 11 1 0 -1.618287 -0.532423 2.312249 12 1 0 -0.940248 0.891673 3.112574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460083 0.000000 3 C 2.417650 1.377270 0.000000 4 O 3.419838 2.303770 1.212174 0.000000 5 H 1.091169 2.101386 3.307686 4.325818 0.000000 6 H 1.091227 2.099640 2.576355 3.683536 1.768781 7 H 1.096671 2.119181 2.879875 3.615852 1.778559 8 H 2.624039 2.063494 1.104913 2.026322 3.524063 9 C 2.424520 1.461602 2.410419 2.753645 2.709433 10 H 2.654302 2.086391 3.300587 3.804240 2.476560 11 H 2.723124 2.129906 2.850792 2.932494 3.127792 12 H 3.359375 2.091075 2.576518 2.581534 3.683200 6 7 8 9 10 6 H 0.000000 7 H 1.776362 0.000000 8 H 2.299844 3.197992 0.000000 9 C 3.367361 2.676897 3.375106 0.000000 10 H 3.661172 2.996947 4.131761 1.090949 0.000000 11 H 3.704245 2.511898 3.835262 1.096333 1.780426 12 H 4.177017 3.678676 3.618224 1.087378 1.779575 11 12 11 H 0.000000 12 H 1.768703 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5812843 4.3693173 3.1637509 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.5101832961 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.37D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.005685 0.023948 -0.003533 Rot= 0.999987 -0.004467 0.000204 0.002616 Ang= -0.59 deg. 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) = -248.584384877 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007874359 0.006378714 -0.004552463 2 7 -0.010038912 -0.000176116 0.005802211 3 6 -0.002957437 -0.023561153 -0.011313180 4 8 0.003040735 0.014239215 0.005951304 5 1 0.000054703 0.000041310 0.000100368 6 1 0.000023555 -0.000164764 -0.000440982 7 1 0.000175085 -0.000085218 0.000366634 8 1 0.000932476 0.002907679 0.001132984 9 6 0.001119987 0.000267739 0.002533537 10 1 0.000141698 0.000068561 0.000079341 11 1 0.000035510 -0.000039089 0.000041845 12 1 -0.000401760 0.000123123 0.000298399 ------------------------------------------------------------------- Cartesian Forces: Max 0.023561153 RMS 0.005812438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017734807 RMS 0.003607580 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.00334 0.01530 0.04716 0.06355 Eigenvalues --- 0.06633 0.07125 0.07422 0.12440 0.13474 Eigenvalues --- 0.14762 0.15175 0.16593 0.16742 0.18159 Eigenvalues --- 0.19217 0.20676 0.25345 0.31969 0.32208 Eigenvalues --- 0.33511 0.33967 0.34340 0.34461 0.35572 Eigenvalues --- 0.36147 0.37066 0.44425 0.857951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.26041131D-04 EMin= 1.92552803D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01990620 RMS(Int)= 0.00051606 Iteration 2 RMS(Cart)= 0.00060788 RMS(Int)= 0.00024754 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00024754 Iteration 1 RMS(Cart)= 0.00004702 RMS(Int)= 0.00003094 Iteration 2 RMS(Cart)= 0.00001908 RMS(Int)= 0.00003447 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00003760 Iteration 4 RMS(Cart)= 0.00000314 RMS(Int)= 0.00003907 Iteration 5 RMS(Cart)= 0.00000127 RMS(Int)= 0.00003970 Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00003996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75916 0.00051 0.00000 0.00421 0.00421 2.76336 R2 2.06201 -0.00006 0.00000 -0.00049 -0.00049 2.06152 R3 2.06212 0.00025 0.00000 0.00029 0.00029 2.06241 R4 2.07241 0.00002 0.00000 0.00009 0.00009 2.07250 R5 2.60266 0.00077 0.00000 0.00788 0.00788 2.61054 R6 2.76203 0.00081 0.00000 0.00328 0.00328 2.76531 R7 2.29068 -0.00001 0.00000 -0.00196 -0.00196 2.28872 R8 2.08798 0.00004 0.00000 0.00003 0.00003 2.08801 R9 2.06159 -0.00009 0.00000 -0.00028 -0.00028 2.06132 R10 2.07177 0.00003 0.00000 0.00007 0.00007 2.07184 R11 2.05485 0.00024 0.00000 0.00032 0.00032 2.05516 A1 1.92104 -0.00012 0.00000 -0.00209 -0.00209 1.91895 A2 1.91853 0.00070 0.00000 0.00087 0.00087 1.91939 A3 1.94024 -0.00063 0.00000 -0.00080 -0.00080 1.93944 A4 1.88993 -0.00015 0.00000 -0.00026 -0.00026 1.88967 A5 1.89833 0.00030 0.00000 0.00180 0.00180 1.90013 A6 1.89481 -0.00009 0.00000 0.00053 0.00053 1.89533 A7 2.03937 -0.00304 0.00000 -0.02387 -0.02394 2.01543 A8 1.95763 0.00817 0.00000 0.01575 0.01519 1.97282 A9 2.02792 -0.00297 0.00000 -0.01835 -0.01845 2.00947 A10 2.19118 0.00199 0.00000 0.00485 0.00401 2.19519 A11 1.95483 0.00057 0.00000 0.00332 0.00248 1.95731 A12 2.12767 -0.00023 0.00000 0.00158 0.00073 2.12840 A13 1.89854 -0.00018 0.00000 -0.00185 -0.00185 1.89669 A14 1.95400 -0.00011 0.00000 0.00192 0.00192 1.95592 A15 1.90876 0.00068 0.00000 0.00139 0.00139 1.91015 A16 1.90197 0.00009 0.00000 0.00065 0.00065 1.90262 A17 1.91219 -0.00027 0.00000 -0.00129 -0.00128 1.91090 A18 1.88813 -0.00022 0.00000 -0.00087 -0.00088 1.88726 D1 -2.76894 0.00058 0.00000 -0.04135 -0.04143 -2.81037 D2 1.10986 -0.00089 0.00000 -0.00286 -0.00278 1.10708 D3 -0.68870 0.00075 0.00000 -0.04242 -0.04250 -0.73120 D4 -3.09308 -0.00072 0.00000 -0.00393 -0.00385 -3.09693 D5 1.40973 0.00069 0.00000 -0.04170 -0.04178 1.36795 D6 -0.99465 -0.00078 0.00000 -0.00321 -0.00313 -0.99778 D7 -2.19912 -0.01773 0.00000 0.00000 0.00000 -2.19912 D8 0.79635 0.00005 0.00000 0.07457 0.07435 0.87070 D9 0.17574 -0.01155 0.00000 -0.02596 -0.02547 0.15028 D10 -3.11197 0.00623 0.00000 0.04861 0.04888 -3.06309 D11 -1.03060 0.00070 0.00000 -0.00941 -0.00952 -1.04013 D12 1.07231 0.00063 0.00000 -0.00863 -0.00874 1.06357 D13 -3.11845 0.00073 0.00000 -0.00757 -0.00768 -3.12613 D14 2.84304 -0.00069 0.00000 0.03142 0.03153 2.87457 D15 -1.33723 -0.00076 0.00000 0.03221 0.03232 -1.30491 D16 0.75519 -0.00066 0.00000 0.03327 0.03338 0.78857 Item Value Threshold Converged? Maximum Force 0.003484 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.042077 0.001800 NO RMS Displacement 0.020031 0.001200 NO Predicted change in Energy=-3.623505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121979 -0.236813 0.046698 2 7 0 0.086522 0.343895 1.372463 3 6 0 1.177700 -0.139683 2.068064 4 8 0 1.155278 -0.604520 3.186223 5 1 0 -0.766535 0.412893 -0.547025 6 1 0 0.833565 -0.336516 -0.471097 7 1 0 -0.586231 -1.227871 0.117899 8 1 0 2.099227 -0.126881 1.458565 9 6 0 -1.148064 0.452766 2.150480 10 1 0 -1.850493 1.083807 1.604377 11 1 0 -1.610402 -0.525307 2.328379 12 1 0 -0.929272 0.904232 3.115396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462309 0.000000 3 C 2.405103 1.381440 0.000000 4 O 3.409284 2.308995 1.211139 0.000000 5 H 1.090907 2.101642 3.305159 4.320375 0.000000 6 H 1.091382 2.102319 2.569924 3.681211 1.768530 7 H 1.096721 2.120608 2.845830 3.582741 1.779534 8 H 2.634238 2.068822 1.104928 2.025829 3.539257 9 C 2.440137 1.463341 2.401450 2.737882 2.724644 10 H 2.675475 2.086452 3.298770 3.793065 2.500724 11 H 2.739471 2.132801 2.826656 2.896750 3.140108 12 H 3.372035 2.093713 2.574101 2.574238 3.698814 6 7 8 9 10 6 H 0.000000 7 H 1.776865 0.000000 8 H 2.317206 3.197069 0.000000 9 C 3.379716 2.696587 3.370405 0.000000 10 H 3.678190 3.025200 4.133680 1.090802 0.000000 11 H 3.720979 2.535497 3.831014 1.096372 1.780750 12 H 4.184493 3.694392 3.602789 1.087545 1.778784 11 12 11 H 0.000000 12 H 1.768308 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5024644 4.4000731 3.1758190 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.5069918316 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.35D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.004408 0.006155 -0.008521 Rot= 0.999991 -0.001831 0.000855 0.003654 Ang= -0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.584741736 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005301968 0.006648559 -0.003658367 2 7 -0.006907321 -0.003897161 0.007856953 3 6 -0.000242135 -0.014148986 -0.008687240 4 8 0.001928488 0.011334300 0.004634078 5 1 -0.000017783 0.000013073 -0.000001520 6 1 0.000010035 -0.000008288 -0.000026393 7 1 0.000000412 -0.000018209 -0.000032863 8 1 -0.000019929 0.000008761 -0.000015774 9 6 -0.000076578 -0.000096755 0.000008062 10 1 -0.000011512 0.000053090 -0.000001360 11 1 0.000029620 0.000033073 -0.000037441 12 1 0.000004735 0.000078543 -0.000038135 ------------------------------------------------------------------- Cartesian Forces: Max 0.014148986 RMS 0.004215520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013685724 RMS 0.002647022 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.57D-04 DEPred=-3.62D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D+00 4.0837D-01 Trust test= 9.85D-01 RLast= 1.36D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00336 0.01523 0.04726 0.06340 Eigenvalues --- 0.06637 0.07129 0.07429 0.12432 0.13461 Eigenvalues --- 0.14718 0.15188 0.16588 0.16678 0.18143 Eigenvalues --- 0.19229 0.20560 0.25386 0.31968 0.32215 Eigenvalues --- 0.33506 0.33967 0.34342 0.34462 0.35564 Eigenvalues --- 0.36152 0.37041 0.44370 0.857981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36042559D-06 EMin= 1.92092622D-03 Quartic linear search produced a step of -0.00082. Iteration 1 RMS(Cart)= 0.00266635 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76336 -0.00002 -0.00000 -0.00015 -0.00016 2.76321 R2 2.06152 0.00002 0.00000 0.00004 0.00004 2.06156 R3 2.06241 0.00002 -0.00000 0.00007 0.00007 2.06249 R4 2.07250 0.00001 -0.00000 0.00008 0.00008 2.07258 R5 2.61054 0.00025 -0.00001 0.00053 0.00052 2.61107 R6 2.76531 0.00001 -0.00000 -0.00006 -0.00007 2.76525 R7 2.28872 -0.00011 0.00000 -0.00018 -0.00018 2.28855 R8 2.08801 -0.00001 -0.00000 -0.00006 -0.00006 2.08795 R9 2.06132 0.00004 0.00000 0.00010 0.00010 2.06142 R10 2.07184 -0.00005 -0.00000 -0.00015 -0.00015 2.07169 R11 2.05516 0.00000 -0.00000 0.00005 0.00005 2.05521 A1 1.91895 -0.00003 0.00000 -0.00032 -0.00032 1.91863 A2 1.91939 0.00002 -0.00000 0.00020 0.00020 1.91959 A3 1.93944 0.00005 0.00000 0.00051 0.00052 1.93996 A4 1.88967 -0.00000 0.00000 -0.00010 -0.00010 1.88957 A5 1.90013 -0.00001 -0.00000 -0.00015 -0.00016 1.89997 A6 1.89533 -0.00003 -0.00000 -0.00015 -0.00015 1.89518 A7 2.01543 -0.00079 0.00002 0.00020 0.00022 2.01565 A8 1.97282 0.00381 -0.00001 0.00021 0.00020 1.97301 A9 2.00947 -0.00067 0.00002 0.00062 0.00063 2.01010 A10 2.19519 0.00017 -0.00000 -0.00046 -0.00046 2.19473 A11 1.95731 0.00025 -0.00000 -0.00002 -0.00003 1.95728 A12 2.12840 0.00031 -0.00000 0.00051 0.00051 2.12891 A13 1.89669 -0.00001 0.00000 -0.00030 -0.00030 1.89639 A14 1.95592 -0.00001 -0.00000 0.00027 0.00027 1.95619 A15 1.91015 -0.00003 -0.00000 -0.00014 -0.00014 1.91000 A16 1.90262 0.00002 -0.00000 0.00020 0.00020 1.90283 A17 1.91090 -0.00003 0.00000 -0.00061 -0.00061 1.91029 A18 1.88726 0.00006 0.00000 0.00057 0.00057 1.88782 D1 -2.81037 0.00116 0.00003 -0.00283 -0.00280 -2.81317 D2 1.10708 -0.00117 0.00000 -0.00424 -0.00423 1.10285 D3 -0.73120 0.00116 0.00003 -0.00303 -0.00300 -0.73420 D4 -3.09693 -0.00118 0.00000 -0.00444 -0.00443 -3.10136 D5 1.36795 0.00117 0.00003 -0.00276 -0.00273 1.36522 D6 -0.99778 -0.00117 0.00000 -0.00416 -0.00416 -1.00194 D7 -2.19912 -0.01369 -0.00000 0.00000 0.00000 -2.19912 D8 0.87070 -0.00220 -0.00006 0.00042 0.00036 0.87106 D9 0.15028 -0.00931 0.00002 0.00125 0.00127 0.15154 D10 -3.06309 0.00218 -0.00004 0.00167 0.00162 -3.06147 D11 -1.04013 0.00111 0.00001 0.00459 0.00460 -1.03553 D12 1.06357 0.00113 0.00001 0.00481 0.00482 1.06839 D13 -3.12613 0.00118 0.00001 0.00560 0.00560 -3.12053 D14 2.87457 -0.00115 -0.00003 0.00338 0.00336 2.87792 D15 -1.30491 -0.00113 -0.00003 0.00360 0.00358 -1.30134 D16 0.78857 -0.00109 -0.00003 0.00439 0.00436 0.79293 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.008510 0.001800 NO RMS Displacement 0.002666 0.001200 NO Predicted change in Energy=-3.772039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121898 -0.236477 0.046704 2 7 0 0.086628 0.342912 1.372951 3 6 0 1.177891 -0.141368 2.068481 4 8 0 1.154715 -0.607011 3.186189 5 1 0 -0.768712 0.412700 -0.545182 6 1 0 0.833227 -0.333062 -0.472531 7 1 0 -0.583747 -1.228805 0.116505 8 1 0 2.099559 -0.127736 1.459268 9 6 0 -1.148085 0.453057 2.150520 10 1 0 -1.850892 1.081767 1.602113 11 1 0 -1.609566 -0.524712 2.331802 12 1 0 -0.929805 0.908735 3.113600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462226 0.000000 3 C 2.405427 1.381718 0.000000 4 O 3.409311 2.308895 1.211046 0.000000 5 H 1.090930 2.101359 3.305675 4.320013 0.000000 6 H 1.091420 2.102417 2.571436 3.683020 1.768515 7 H 1.096764 2.120932 2.845364 3.582155 1.779488 8 H 2.634773 2.069022 1.104897 2.026004 3.540744 9 C 2.440196 1.463305 2.402132 2.738475 2.722566 10 H 2.673291 2.086242 3.299559 3.794067 2.495926 11 H 2.741880 2.132894 2.825988 2.894477 3.140512 12 H 3.371954 2.093597 2.576310 2.578368 3.695766 6 7 8 9 10 6 H 0.000000 7 H 1.776833 0.000000 8 H 2.318966 3.196169 0.000000 9 C 3.379938 2.698954 3.370807 0.000000 10 H 3.675648 3.025133 4.133929 1.090855 0.000000 11 H 3.724010 2.540785 3.830993 1.096293 1.780859 12 H 4.184576 3.697487 3.603905 1.087571 1.778464 11 12 11 H 0.000000 12 H 1.768630 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5008601 4.3994222 3.1752372 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.4964298914 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.35D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000351 0.000139 0.000234 Rot= 1.000000 -0.000207 0.000063 0.000255 Ang= -0.04 deg. 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) = -248.584742099 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005295896 0.006612883 -0.003701105 2 7 -0.006729938 -0.003861003 0.007820373 3 6 -0.000547973 -0.013997897 -0.008827484 4 8 0.001985606 0.011278442 0.004739850 5 1 0.000008937 0.000004868 -0.000005259 6 1 0.000005830 -0.000012600 0.000000199 7 1 -0.000008143 0.000001998 -0.000005422 8 1 -0.000006529 -0.000021044 -0.000014422 9 6 -0.000012381 -0.000041602 0.000002316 10 1 0.000002765 0.000016022 0.000009736 11 1 0.000007015 0.000008956 -0.000015155 12 1 -0.000001084 0.000010976 -0.000003627 ------------------------------------------------------------------- Cartesian Forces: Max 0.013997897 RMS 0.004198592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013681946 RMS 0.002645906 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 40 out of 61 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 DE= -3.63D-07 DEPred=-3.77D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 1.43D-02 DXMaxT set to 3.00D+00 ITU= 0 1 0 Eigenvalues --- 0.00194 0.00353 0.01590 0.04715 0.06269 Eigenvalues --- 0.06625 0.07001 0.07423 0.12408 0.13450 Eigenvalues --- 0.14677 0.15055 0.16571 0.16692 0.18193 Eigenvalues --- 0.19016 0.20558 0.25452 0.31970 0.32153 Eigenvalues --- 0.33509 0.33964 0.34239 0.34464 0.35525 Eigenvalues --- 0.36095 0.37048 0.43424 0.858481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.58936570D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.40450 0.59550 Iteration 1 RMS(Cart)= 0.00169846 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76321 -0.00001 0.00009 -0.00021 -0.00012 2.76309 R2 2.06156 0.00000 -0.00003 0.00007 0.00004 2.06160 R3 2.06249 0.00001 -0.00004 0.00005 0.00001 2.06250 R4 2.07258 0.00000 -0.00005 0.00004 -0.00001 2.07258 R5 2.61107 0.00003 -0.00031 0.00031 -0.00001 2.61106 R6 2.76525 -0.00000 0.00004 -0.00010 -0.00006 2.76519 R7 2.28855 -0.00000 0.00010 -0.00010 0.00001 2.28855 R8 2.08795 0.00000 0.00003 -0.00003 0.00001 2.08796 R9 2.06142 0.00000 -0.00006 0.00010 0.00004 2.06146 R10 2.07169 -0.00001 0.00009 -0.00012 -0.00004 2.07166 R11 2.05521 0.00000 -0.00003 0.00002 -0.00001 2.05521 A1 1.91863 -0.00000 0.00019 0.00002 0.00021 1.91884 A2 1.91959 0.00000 -0.00012 0.00015 0.00003 1.91962 A3 1.93996 0.00001 -0.00031 0.00015 -0.00016 1.93980 A4 1.88957 -0.00000 0.00006 -0.00003 0.00003 1.88960 A5 1.89997 -0.00000 0.00009 -0.00012 -0.00003 1.89994 A6 1.89518 -0.00001 0.00009 -0.00018 -0.00008 1.89510 A7 2.01565 -0.00077 -0.00013 0.00049 0.00036 2.01601 A8 1.97301 0.00386 -0.00012 0.00020 0.00008 1.97309 A9 2.01010 -0.00077 -0.00038 0.00072 0.00035 2.01044 A10 2.19473 0.00025 0.00027 -0.00017 0.00010 2.19483 A11 1.95728 0.00023 0.00002 -0.00013 -0.00012 1.95717 A12 2.12891 0.00025 -0.00030 0.00028 -0.00002 2.12889 A13 1.89639 0.00000 0.00018 -0.00009 0.00009 1.89647 A14 1.95619 -0.00001 -0.00016 0.00009 -0.00007 1.95612 A15 1.91000 -0.00000 0.00009 -0.00014 -0.00005 1.90995 A16 1.90283 0.00001 -0.00012 0.00010 -0.00002 1.90281 A17 1.91029 -0.00001 0.00036 -0.00045 -0.00009 1.91020 A18 1.88782 0.00001 -0.00034 0.00048 0.00014 1.88796 D1 -2.81317 0.00114 0.00167 0.00165 0.00331 -2.80986 D2 1.10285 -0.00112 0.00252 -0.00023 0.00229 1.10514 D3 -0.73420 0.00114 0.00178 0.00171 0.00350 -0.73070 D4 -3.10136 -0.00112 0.00264 -0.00017 0.00247 -3.09889 D5 1.36522 0.00114 0.00162 0.00169 0.00331 1.36854 D6 -1.00194 -0.00112 0.00248 -0.00019 0.00229 -0.99965 D7 -2.19912 -0.01368 -0.00000 0.00000 -0.00000 -2.19912 D8 0.87106 -0.00221 -0.00021 -0.00047 -0.00068 0.87038 D9 0.15154 -0.00932 -0.00076 0.00167 0.00092 0.15247 D10 -3.06147 0.00215 -0.00097 0.00122 0.00025 -3.06122 D11 -1.03553 0.00111 -0.00274 0.00069 -0.00205 -1.03758 D12 1.06839 0.00111 -0.00287 0.00081 -0.00206 1.06633 D13 -3.12053 0.00112 -0.00334 0.00138 -0.00196 -3.12249 D14 2.87792 -0.00113 -0.00200 -0.00108 -0.00308 2.87485 D15 -1.30134 -0.00113 -0.00213 -0.00096 -0.00308 -1.30442 D16 0.79293 -0.00112 -0.00260 -0.00039 -0.00299 0.78994 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004831 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-2.206077D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122030 -0.236806 0.046786 2 7 0 0.086348 0.342600 1.372978 3 6 0 1.178256 -0.140319 2.068435 4 8 0 1.155866 -0.605926 3.186178 5 1 0 -0.767006 0.413299 -0.546124 6 1 0 0.833413 -0.335618 -0.471458 7 1 0 -0.585881 -1.228191 0.116651 8 1 0 2.099644 -0.126218 1.458801 9 6 0 -1.148333 0.452642 2.150552 10 1 0 -1.850519 1.082984 1.603182 11 1 0 -1.610748 -0.524992 2.330056 12 1 0 -0.929694 0.906545 3.114384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462162 0.000000 3 C 2.405643 1.381715 0.000000 4 O 3.409553 2.308953 1.211049 0.000000 5 H 1.090951 2.101467 3.305519 4.320455 0.000000 6 H 1.091427 2.102386 2.570625 3.681758 1.768557 7 H 1.096760 2.120762 2.846946 3.583698 1.779486 8 H 2.634739 2.068941 1.104901 2.025998 3.539560 9 C 2.440178 1.463273 2.402366 2.739054 2.723788 10 H 2.674301 2.086292 3.299456 3.794290 2.498399 11 H 2.740922 2.132803 2.827537 2.897179 3.140813 12 H 3.371904 2.093531 2.575537 2.577262 3.697172 6 7 8 9 10 6 H 0.000000 7 H 1.776782 0.000000 8 H 2.317992 3.198086 0.000000 9 C 3.379883 2.697833 3.370898 0.000000 10 H 3.676962 3.024998 4.133618 1.090876 0.000000 11 H 3.722669 2.538504 3.832116 1.096274 1.780849 12 H 4.184469 3.696175 3.603393 1.087568 1.778421 11 12 11 H 0.000000 12 H 1.768701 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5009271 4.3986804 3.1747386 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.4919399150 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.35D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000299 -0.000439 0.000055 Rot= 1.000000 0.000102 -0.000087 -0.000198 Ang= 0.03 deg. 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) = -248.584742304 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005297174 0.006618014 -0.003712741 2 7 -0.006704653 -0.003817320 0.007842328 3 6 -0.000576774 -0.014103041 -0.008878689 4 8 0.001975890 0.011320751 0.004755136 5 1 0.000001705 -0.000000035 -0.000000872 6 1 0.000000884 0.000000880 0.000000625 7 1 0.000002238 -0.000003841 -0.000003806 8 1 -0.000000589 -0.000002880 -0.000002531 9 6 0.000003878 -0.000018237 0.000002848 10 1 0.000002465 0.000001360 0.000000500 11 1 0.000001227 0.000000479 -0.000001122 12 1 -0.000003446 0.000003870 -0.000001675 ------------------------------------------------------------------- Cartesian Forces: Max 0.014103041 RMS 0.004214406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013721210 RMS 0.002653617 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 40 out of 61 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= -2.05D-07 DEPred=-2.21D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 9.63D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00199 0.00373 0.01773 0.04599 0.06191 Eigenvalues --- 0.06588 0.06894 0.07435 0.12359 0.13429 Eigenvalues --- 0.14657 0.14955 0.16645 0.16736 0.18194 Eigenvalues --- 0.18963 0.20568 0.25389 0.31969 0.32073 Eigenvalues --- 0.33509 0.33962 0.34187 0.34467 0.35524 Eigenvalues --- 0.36050 0.37053 0.43240 0.858451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.20217453D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85861 0.10930 0.03209 Iteration 1 RMS(Cart)= 0.00020796 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76309 -0.00001 0.00002 -0.00003 -0.00001 2.76308 R2 2.06160 -0.00000 -0.00001 0.00001 -0.00000 2.06160 R3 2.06250 -0.00000 -0.00000 0.00001 0.00000 2.06250 R4 2.07258 0.00000 -0.00000 0.00001 0.00001 2.07259 R5 2.61106 0.00000 -0.00002 0.00004 0.00003 2.61109 R6 2.76519 -0.00000 0.00001 -0.00001 0.00001 2.76519 R7 2.28855 -0.00000 0.00000 -0.00001 -0.00001 2.28855 R8 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 R9 2.06146 -0.00000 -0.00001 0.00000 -0.00000 2.06145 R10 2.07166 -0.00000 0.00001 -0.00002 -0.00001 2.07165 R11 2.05521 0.00000 -0.00000 -0.00000 -0.00000 2.05520 A1 1.91884 -0.00000 -0.00002 0.00001 -0.00001 1.91883 A2 1.91962 -0.00000 -0.00001 -0.00000 -0.00001 1.91961 A3 1.93980 0.00001 0.00001 0.00005 0.00006 1.93986 A4 1.88960 -0.00000 -0.00000 -0.00002 -0.00002 1.88959 A5 1.89994 -0.00000 0.00001 -0.00001 -0.00000 1.89994 A6 1.89510 -0.00000 0.00002 -0.00003 -0.00002 1.89508 A7 2.01601 -0.00078 -0.00006 -0.00002 -0.00008 2.01593 A8 1.97309 0.00387 -0.00002 -0.00002 -0.00004 1.97305 A9 2.01044 -0.00079 -0.00007 -0.00004 -0.00011 2.01033 A10 2.19483 0.00024 0.00000 -0.00001 -0.00001 2.19481 A11 1.95717 0.00024 0.00002 -0.00002 -0.00001 1.95716 A12 2.12889 0.00025 -0.00001 0.00003 0.00002 2.12891 A13 1.89647 -0.00000 -0.00000 -0.00003 -0.00003 1.89644 A14 1.95612 0.00000 0.00000 0.00000 0.00001 1.95612 A15 1.90995 0.00000 0.00001 0.00000 0.00002 1.90997 A16 1.90281 0.00000 -0.00000 0.00003 0.00002 1.90283 A17 1.91020 -0.00000 0.00003 -0.00008 -0.00005 1.91016 A18 1.88796 0.00000 -0.00004 0.00007 0.00003 1.88799 D1 -2.80986 0.00113 -0.00038 0.00012 -0.00026 -2.81012 D2 1.10514 -0.00112 -0.00019 0.00024 0.00005 1.10519 D3 -0.73070 0.00112 -0.00040 0.00011 -0.00029 -0.73099 D4 -3.09889 -0.00113 -0.00021 0.00022 0.00001 -3.09888 D5 1.36854 0.00112 -0.00038 0.00010 -0.00029 1.36825 D6 -0.99965 -0.00113 -0.00019 0.00021 0.00002 -0.99963 D7 -2.19912 -0.01372 0.00000 0.00000 0.00000 -2.19912 D8 0.87038 -0.00219 0.00008 -0.00013 -0.00005 0.87034 D9 0.15247 -0.00936 -0.00017 -0.00012 -0.00028 0.15219 D10 -3.06122 0.00217 -0.00009 -0.00024 -0.00033 -3.06154 D11 -1.03758 0.00112 0.00014 0.00006 0.00021 -1.03738 D12 1.06633 0.00112 0.00014 0.00008 0.00022 1.06655 D13 -3.12249 0.00112 0.00010 0.00017 0.00027 -3.12222 D14 2.87485 -0.00112 0.00033 0.00017 0.00050 2.87535 D15 -1.30442 -0.00112 0.00032 0.00019 0.00051 -1.30391 D16 0.78994 -0.00111 0.00028 0.00028 0.00056 0.79050 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-2.659266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4622 -DE/DX = 0.0 ! ! R2 R(1,5) 1.091 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3817 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4633 -DE/DX = 0.0 ! ! R7 R(3,4) 1.211 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0963 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.9413 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.9862 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1425 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.2663 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.8588 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.581 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5087 -DE/DX = -0.0008 ! ! A8 A(1,2,9) 113.0496 -DE/DX = 0.0039 ! ! A9 A(3,2,9) 115.1899 -DE/DX = -0.0008 ! ! A10 A(2,3,4) 125.7544 -DE/DX = 0.0002 ! ! A11 A(2,3,8) 112.1373 -DE/DX = 0.0002 ! ! A12 A(4,3,8) 121.9763 -DE/DX = 0.0002 ! ! A13 A(2,9,10) 108.6598 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.0773 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.4323 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0229 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4465 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.1723 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -160.993 -DE/DX = 0.0011 ! ! D2 D(5,1,2,9) 63.3197 -DE/DX = -0.0011 ! ! D3 D(6,1,2,3) -41.866 -DE/DX = 0.0011 ! ! D4 D(6,1,2,9) -177.5533 -DE/DX = -0.0011 ! ! D5 D(7,1,2,3) 78.4113 -DE/DX = 0.0011 ! ! D6 D(7,1,2,9) -57.2759 -DE/DX = -0.0011 ! ! D7 D(1,2,3,4) -126.0002 -DE/DX = -0.0137 ! ! D8 D(1,2,3,8) 49.8692 -DE/DX = -0.0022 ! ! D9 D(9,2,3,4) 8.7358 -DE/DX = -0.0094 ! ! D10 D(9,2,3,8) -175.3949 -DE/DX = 0.0022 ! ! D11 D(1,2,9,10) -59.449 -DE/DX = 0.0011 ! ! D12 D(1,2,9,11) 61.0964 -DE/DX = 0.0011 ! ! D13 D(1,2,9,12) -178.9054 -DE/DX = 0.0011 ! ! D14 D(3,2,9,10) 164.7167 -DE/DX = -0.0011 ! ! D15 D(3,2,9,11) -74.7379 -DE/DX = -0.0011 ! ! D16 D(3,2,9,12) 45.2603 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01510451 RMS(Int)= 0.00994611 Iteration 2 RMS(Cart)= 0.00028790 RMS(Int)= 0.00994186 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00994186 Iteration 1 RMS(Cart)= 0.00615664 RMS(Int)= 0.00403020 Iteration 2 RMS(Cart)= 0.00250360 RMS(Int)= 0.00448907 Iteration 3 RMS(Cart)= 0.00101608 RMS(Int)= 0.00489596 Iteration 4 RMS(Cart)= 0.00041206 RMS(Int)= 0.00508779 Iteration 5 RMS(Cart)= 0.00016706 RMS(Int)= 0.00516936 Iteration 6 RMS(Cart)= 0.00006772 RMS(Int)= 0.00520301 Iteration 7 RMS(Cart)= 0.00002745 RMS(Int)= 0.00521675 Iteration 8 RMS(Cart)= 0.00001113 RMS(Int)= 0.00522233 Iteration 9 RMS(Cart)= 0.00000451 RMS(Int)= 0.00522459 Iteration 10 RMS(Cart)= 0.00000183 RMS(Int)= 0.00522551 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00522589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127029 -0.235641 0.060939 2 7 0 0.099481 0.360372 1.376773 3 6 0 1.190276 -0.119944 2.075801 4 8 0 1.151060 -0.658053 3.160235 5 1 0 -0.777133 0.408833 -0.532520 6 1 0 0.821667 -0.344420 -0.467620 7 1 0 -0.593165 -1.224481 0.149424 8 1 0 2.110815 -0.107643 1.464844 9 6 0 -1.145615 0.456282 2.139498 10 1 0 -1.848320 1.078605 1.583681 11 1 0 -1.598965 -0.526571 2.313539 12 1 0 -0.943756 0.912662 3.105827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462175 0.000000 3 C 2.410051 1.381730 0.000000 4 O 3.378991 2.307325 1.211238 0.000000 5 H 1.090951 2.101475 3.309629 4.300304 0.000000 6 H 1.091435 2.102396 2.579778 3.656255 1.768548 7 H 1.096776 2.120826 2.848086 3.525357 1.779497 8 H 2.644859 2.066944 1.104903 2.024459 3.549148 9 C 2.415923 1.463289 2.406758 2.749248 2.697723 10 H 2.647419 2.086289 3.303297 3.807596 2.464618 11 H 2.706555 2.132819 2.828733 2.880420 3.106515 12 H 3.355143 2.093561 2.584825 2.618847 3.676843 6 7 8 9 10 6 H 0.000000 7 H 1.776796 0.000000 8 H 2.335035 3.207673 0.000000 9 C 3.362794 2.662810 3.373056 0.000000 10 H 3.655361 2.989434 4.134738 1.090877 0.000000 11 H 3.691542 2.486383 3.828610 1.096274 1.780860 12 H 4.179294 3.664780 3.614451 1.087576 1.778399 11 12 11 H 0.000000 12 H 1.768732 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4845586 4.4050332 3.2068385 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6517127966 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.29D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.005090 0.024276 -0.004141 Rot= 0.999987 -0.004501 0.000026 0.002427 Ang= -0.59 deg. 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) = -248.581838267 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008761905 0.006590424 -0.005134667 2 7 -0.011394492 -0.000109445 0.007100625 3 6 -0.002289305 -0.024621275 -0.014010941 4 8 0.002873804 0.014879861 0.007498291 5 1 0.000072932 0.000065791 0.000138650 6 1 0.000010314 -0.000174965 -0.000461923 7 1 0.000183277 -0.000090927 0.000352046 8 1 0.000928194 0.002861826 0.001373460 9 6 0.001090460 0.000417745 0.002702705 10 1 0.000140232 0.000068529 0.000104655 11 1 0.000030358 -0.000037810 0.000023690 12 1 -0.000407680 0.000150248 0.000313409 ------------------------------------------------------------------- Cartesian Forces: Max 0.024621275 RMS 0.006326428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019257383 RMS 0.003894980 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00199 0.00373 0.01777 0.04635 0.06191 Eigenvalues --- 0.06588 0.06892 0.07435 0.12351 0.13424 Eigenvalues --- 0.14656 0.14950 0.16585 0.16646 0.18151 Eigenvalues --- 0.18926 0.20552 0.25391 0.31973 0.32069 Eigenvalues --- 0.33501 0.33963 0.34186 0.34467 0.35521 Eigenvalues --- 0.36044 0.37024 0.43245 0.858441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.67044134D-04 EMin= 1.98536939D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02114265 RMS(Int)= 0.00056908 Iteration 2 RMS(Cart)= 0.00064022 RMS(Int)= 0.00024757 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00024757 Iteration 1 RMS(Cart)= 0.00004328 RMS(Int)= 0.00002783 Iteration 2 RMS(Cart)= 0.00001744 RMS(Int)= 0.00003100 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00003378 Iteration 4 RMS(Cart)= 0.00000283 RMS(Int)= 0.00003509 Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00003564 Iteration 6 RMS(Cart)= 0.00000046 RMS(Int)= 0.00003587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76311 0.00059 0.00000 0.00462 0.00462 2.76773 R2 2.06160 -0.00008 0.00000 -0.00046 -0.00046 2.06114 R3 2.06251 0.00025 0.00000 0.00023 0.00023 2.06274 R4 2.07261 0.00003 0.00000 -0.00010 -0.00010 2.07251 R5 2.61109 0.00099 0.00000 0.00801 0.00801 2.61910 R6 2.76521 0.00095 0.00000 0.00352 0.00352 2.76873 R7 2.28891 0.00001 0.00000 -0.00187 -0.00187 2.28704 R8 2.08796 0.00005 0.00000 -0.00002 -0.00002 2.08795 R9 2.06146 -0.00010 0.00000 -0.00015 -0.00015 2.06131 R10 2.07166 0.00002 0.00000 0.00024 0.00024 2.07190 R11 2.05522 0.00027 0.00000 0.00034 0.00034 2.05556 A1 1.91883 -0.00020 0.00000 -0.00234 -0.00235 1.91649 A2 1.91961 0.00075 0.00000 0.00113 0.00113 1.92074 A3 1.93986 -0.00060 0.00000 -0.00177 -0.00177 1.93809 A4 1.88958 -0.00015 0.00000 0.00025 0.00025 1.88983 A5 1.89994 0.00032 0.00000 0.00179 0.00178 1.90172 A6 1.89509 -0.00011 0.00000 0.00105 0.00105 1.89613 A7 2.02180 -0.00329 0.00000 -0.02444 -0.02444 1.99737 A8 1.94333 0.00900 0.00000 0.01830 0.01785 1.96118 A9 2.01619 -0.00307 0.00000 -0.01719 -0.01721 1.99898 A10 2.19176 0.00225 0.00000 0.00573 0.00485 2.19661 A11 1.95423 0.00070 0.00000 0.00398 0.00310 1.95732 A12 2.12584 -0.00024 0.00000 0.00118 0.00029 2.12614 A13 1.89645 -0.00016 0.00000 -0.00108 -0.00108 1.89536 A14 1.95612 -0.00012 0.00000 0.00205 0.00205 1.95817 A15 1.90997 0.00069 0.00000 0.00062 0.00062 1.91059 A16 1.90282 0.00008 0.00000 -0.00021 -0.00021 1.90261 A17 1.91015 -0.00029 0.00000 -0.00026 -0.00026 1.90989 A18 1.88800 -0.00021 0.00000 -0.00114 -0.00114 1.88686 D1 -2.81874 0.00064 0.00000 -0.03700 -0.03709 -2.85583 D2 1.11379 -0.00094 0.00000 -0.00536 -0.00528 1.10851 D3 -0.73963 0.00079 0.00000 -0.03745 -0.03753 -0.77716 D4 -3.09028 -0.00079 0.00000 -0.00580 -0.00572 -3.09600 D5 1.35962 0.00075 0.00000 -0.03654 -0.03662 1.32300 D6 -0.99103 -0.00082 0.00000 -0.00490 -0.00481 -0.99585 D7 -2.09440 -0.01926 0.00000 0.00000 0.00000 -2.09440 D8 0.88734 -0.00035 0.00000 0.07609 0.07591 0.96325 D9 0.22325 -0.01219 0.00000 -0.01721 -0.01679 0.20646 D10 -3.07820 0.00672 0.00000 0.05888 0.05912 -3.01908 D11 -1.04591 0.00072 0.00000 -0.01167 -0.01177 -1.05768 D12 1.05801 0.00064 0.00000 -0.01137 -0.01148 1.04654 D13 -3.13075 0.00076 0.00000 -0.01108 -0.01118 3.14126 D14 2.88390 -0.00072 0.00000 0.02345 0.02355 2.90745 D15 -1.29537 -0.00080 0.00000 0.02375 0.02385 -1.27152 D16 0.79906 -0.00068 0.00000 0.02405 0.02415 0.82320 Item Value Threshold Converged? Maximum Force 0.003658 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.049836 0.001800 NO RMS Displacement 0.021247 0.001200 NO Predicted change in Energy=-3.825588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122471 -0.240341 0.052725 2 7 0 0.092994 0.369298 1.366888 3 6 0 1.175697 -0.141374 2.065374 4 8 0 1.130396 -0.681070 3.147677 5 1 0 -0.784148 0.389718 -0.542967 6 1 0 0.827689 -0.335190 -0.476136 7 1 0 -0.570780 -1.236565 0.149465 8 1 0 2.112828 -0.081271 1.483169 9 6 0 -1.143719 0.464934 2.146671 10 1 0 -1.853075 1.086769 1.598975 11 1 0 -1.595794 -0.517266 2.328356 12 1 0 -0.930302 0.922357 3.110223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464619 0.000000 3 C 2.397038 1.385970 0.000000 4 O 3.367884 2.313154 1.210249 0.000000 5 H 1.090706 2.101747 3.305524 4.293357 0.000000 6 H 1.091556 2.105425 2.572537 3.652846 1.768608 7 H 1.096723 2.121676 2.814309 3.491683 1.780388 8 H 2.658577 2.072743 1.104894 2.023738 3.566444 9 C 2.434126 1.465151 2.398730 2.736226 2.714609 10 H 2.673406 2.087059 3.301413 3.798004 2.493271 11 H 2.725044 2.135982 2.809201 2.851356 3.118635 12 H 3.369384 2.095764 2.580400 2.611295 3.694706 6 7 8 9 10 6 H 0.000000 7 H 1.777518 0.000000 8 H 2.356890 3.211732 0.000000 9 C 3.377242 2.685552 3.368036 0.000000 10 H 3.676214 3.023780 4.135954 1.090797 0.000000 11 H 3.711010 2.513088 3.828617 1.096402 1.780764 12 H 4.187353 3.681887 3.593775 1.087756 1.778317 11 12 11 H 0.000000 12 H 1.768250 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3916154 4.4363118 3.2173809 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6112364829 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.28D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.005939 0.004699 -0.009683 Rot= 0.999992 -0.001813 0.000612 0.003605 Ang= -0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.582206328 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005815128 0.006971022 -0.003861452 2 7 -0.008019469 -0.003661102 0.008913265 3 6 0.000576012 -0.015207965 -0.010515972 4 8 0.001624594 0.012090254 0.005867471 5 1 0.000006049 0.000030598 -0.000026446 6 1 0.000008976 -0.000001251 -0.000015492 7 1 -0.000007053 -0.000099291 -0.000132572 8 1 -0.000038820 -0.000072127 -0.000095275 9 6 -0.000058950 -0.000382009 -0.000035794 10 1 0.000075025 0.000110499 0.000030073 11 1 0.000060366 0.000054229 -0.000068390 12 1 -0.000041860 0.000167144 -0.000059417 ------------------------------------------------------------------- Cartesian Forces: Max 0.015207965 RMS 0.004655293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014946289 RMS 0.002885780 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-04 DEPred=-3.83D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D+00 3.9366D-01 Trust test= 9.62D-01 RLast= 1.31D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00375 0.01760 0.04729 0.06173 Eigenvalues --- 0.06611 0.06901 0.07446 0.12340 0.13408 Eigenvalues --- 0.14628 0.15049 0.16531 0.16643 0.18143 Eigenvalues --- 0.18959 0.20464 0.25493 0.31975 0.32099 Eigenvalues --- 0.33499 0.33963 0.34186 0.34463 0.35516 Eigenvalues --- 0.36064 0.37042 0.43144 0.858521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.93319328D-06 EMin= 1.98279721D-03 Quartic linear search produced a step of -0.02322. Iteration 1 RMS(Cart)= 0.00227519 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76773 -0.00011 -0.00011 -0.00050 -0.00061 2.76712 R2 2.06114 0.00003 0.00001 0.00010 0.00011 2.06125 R3 2.06274 0.00001 -0.00001 0.00013 0.00012 2.06287 R4 2.07251 0.00008 0.00000 0.00032 0.00033 2.07283 R5 2.61910 0.00047 -0.00019 0.00150 0.00132 2.62042 R6 2.76873 -0.00010 -0.00008 -0.00022 -0.00030 2.76843 R7 2.28704 -0.00021 0.00004 -0.00045 -0.00041 2.28663 R8 2.08795 0.00001 0.00000 -0.00001 -0.00001 2.08794 R9 2.06131 -0.00000 0.00000 0.00004 0.00004 2.06135 R10 2.07190 -0.00009 -0.00001 -0.00035 -0.00036 2.07154 R11 2.05556 0.00001 -0.00001 0.00008 0.00008 2.05564 A1 1.91649 -0.00004 0.00005 -0.00030 -0.00024 1.91625 A2 1.92074 -0.00004 -0.00003 0.00000 -0.00002 1.92071 A3 1.93809 0.00022 0.00004 0.00167 0.00171 1.93980 A4 1.88983 -0.00002 -0.00001 -0.00060 -0.00061 1.88922 A5 1.90172 -0.00005 -0.00004 -0.00023 -0.00027 1.90146 A6 1.89613 -0.00008 -0.00002 -0.00061 -0.00063 1.89550 A7 1.99737 -0.00078 0.00057 -0.00025 0.00032 1.99769 A8 1.96118 0.00426 -0.00041 -0.00023 -0.00064 1.96054 A9 1.99898 -0.00073 0.00040 -0.00001 0.00039 1.99937 A10 2.19661 0.00015 -0.00011 -0.00068 -0.00078 2.19584 A11 1.95732 0.00032 -0.00007 -0.00031 -0.00036 1.95696 A12 2.12614 0.00045 -0.00001 0.00103 0.00104 2.12718 A13 1.89536 -0.00009 0.00003 -0.00097 -0.00094 1.89442 A14 1.95817 -0.00002 -0.00005 0.00031 0.00027 1.95844 A15 1.91059 0.00003 -0.00001 0.00027 0.00025 1.91084 A16 1.90261 0.00008 0.00000 0.00074 0.00075 1.90336 A17 1.90989 -0.00010 0.00001 -0.00181 -0.00180 1.90809 A18 1.88686 0.00010 0.00003 0.00139 0.00142 1.88828 D1 -2.85583 0.00125 0.00086 -0.00299 -0.00212 -2.85795 D2 1.10851 -0.00117 0.00012 -0.00250 -0.00238 1.10613 D3 -0.77716 0.00118 0.00087 -0.00391 -0.00303 -0.78019 D4 -3.09600 -0.00124 0.00013 -0.00342 -0.00329 -3.09929 D5 1.32300 0.00120 0.00085 -0.00359 -0.00274 1.32027 D6 -0.99585 -0.00122 0.00011 -0.00310 -0.00299 -0.99884 D7 -2.09440 -0.01495 -0.00000 0.00000 0.00000 -2.09439 D8 0.96325 -0.00254 -0.00176 0.00050 -0.00126 0.96199 D9 0.20646 -0.01011 0.00039 -0.00061 -0.00022 0.20623 D10 -3.01908 0.00230 -0.00137 -0.00011 -0.00149 -3.02057 D11 -1.05768 0.00115 0.00027 0.00217 0.00245 -1.05523 D12 1.04654 0.00118 0.00027 0.00265 0.00292 1.04946 D13 3.14126 0.00130 0.00026 0.00478 0.00504 -3.13688 D14 2.90745 -0.00126 -0.00055 0.00278 0.00223 2.90968 D15 -1.27152 -0.00123 -0.00055 0.00326 0.00270 -1.26882 D16 0.82320 -0.00110 -0.00056 0.00539 0.00482 0.82803 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.007274 0.001800 NO RMS Displacement 0.002275 0.001200 NO Predicted change in Energy=-1.486754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122720 -0.239904 0.053332 2 7 0 0.093259 0.368970 1.367407 3 6 0 1.176393 -0.142394 2.066099 4 8 0 1.130060 -0.682105 3.148109 5 1 0 -0.786077 0.389789 -0.540984 6 1 0 0.826928 -0.332073 -0.477055 7 1 0 -0.568910 -1.237466 0.148022 8 1 0 2.113086 -0.083401 1.483085 9 6 0 -1.143623 0.464670 2.146615 10 1 0 -1.852734 1.085118 1.596984 11 1 0 -1.594719 -0.517408 2.330244 12 1 0 -0.931629 0.926207 3.108563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464297 0.000000 3 C 2.397589 1.386667 0.000000 4 O 3.367884 2.313140 1.210034 0.000000 5 H 1.090765 2.101338 3.306265 4.293011 0.000000 6 H 1.091621 2.105177 2.574050 3.654617 1.768320 7 H 1.096896 2.122734 2.815010 3.492198 1.780407 8 H 2.658480 2.073095 1.104888 2.024128 3.567340 9 C 2.433207 1.464992 2.399476 2.736369 2.712312 10 H 2.670485 2.086256 3.301889 3.798174 2.488403 11 H 2.725457 2.135882 2.808821 2.849640 3.117830 12 H 3.368765 2.095837 2.583098 2.615108 3.691629 6 7 8 9 10 6 H 0.000000 7 H 1.777306 0.000000 8 H 2.357582 3.210508 0.000000 9 C 3.376612 2.687366 3.368502 0.000000 10 H 3.672963 3.023589 4.135957 1.090820 0.000000 11 H 3.712095 2.516518 3.828036 1.096214 1.781104 12 H 4.187176 3.684813 3.596077 1.087797 1.777233 11 12 11 H 0.000000 12 H 1.769037 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3938398 4.4352108 3.2171281 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6065316268 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.28D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000410 0.000104 0.000585 Rot= 1.000000 -0.000105 0.000046 0.000108 Ang= -0.02 deg. 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) = -248.582207833 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005930039 0.006896830 -0.004165310 2 7 -0.007684416 -0.003798288 0.009085489 3 6 -0.000011684 -0.015082138 -0.010964712 4 8 0.001762683 0.012011512 0.006070910 5 1 0.000015309 0.000007680 -0.000004666 6 1 0.000007600 -0.000010476 -0.000000769 7 1 -0.000001700 0.000006840 0.000000775 8 1 -0.000002498 -0.000030453 -0.000011734 9 6 -0.000015139 -0.000026232 -0.000021576 10 1 -0.000006369 0.000014031 0.000011470 11 1 0.000009721 0.000005175 -0.000003104 12 1 -0.000003545 0.000005519 0.000003225 ------------------------------------------------------------------- Cartesian Forces: Max 0.015082138 RMS 0.004678686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015030411 RMS 0.002899883 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 41 out of 61 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 DE= -1.50D-06 DEPred=-1.49D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 5.0454D+00 3.5717D-02 Trust test= 1.01D+00 RLast= 1.19D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00198 0.00385 0.01762 0.04718 0.06190 Eigenvalues --- 0.06515 0.06832 0.07442 0.12369 0.13375 Eigenvalues --- 0.14618 0.15131 0.16530 0.16696 0.18202 Eigenvalues --- 0.18795 0.20515 0.25580 0.31979 0.32039 Eigenvalues --- 0.33499 0.33960 0.34104 0.34459 0.35485 Eigenvalues --- 0.35996 0.37127 0.42343 0.859311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.54007315D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56289 0.43711 Iteration 1 RMS(Cart)= 0.00133449 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76712 -0.00000 0.00027 -0.00036 -0.00010 2.76702 R2 2.06125 -0.00000 -0.00005 0.00007 0.00003 2.06127 R3 2.06287 0.00001 -0.00005 0.00007 0.00002 2.06288 R4 2.07283 -0.00001 -0.00014 0.00012 -0.00002 2.07281 R5 2.62042 0.00004 -0.00058 0.00061 0.00003 2.62045 R6 2.76843 0.00001 0.00013 -0.00017 -0.00004 2.76839 R7 2.28663 0.00000 0.00018 -0.00017 0.00001 2.28664 R8 2.08794 0.00000 0.00000 0.00001 0.00001 2.08795 R9 2.06135 0.00001 -0.00002 0.00005 0.00003 2.06138 R10 2.07154 -0.00001 0.00016 -0.00019 -0.00003 2.07151 R11 2.05564 0.00001 -0.00003 0.00005 0.00001 2.05565 A1 1.91625 -0.00000 0.00011 0.00009 0.00019 1.91644 A2 1.92071 0.00000 0.00001 -0.00002 -0.00001 1.92071 A3 1.93980 -0.00000 -0.00075 0.00059 -0.00015 1.93965 A4 1.88922 -0.00000 0.00027 -0.00026 0.00000 1.88923 A5 1.90146 0.00001 0.00012 -0.00007 0.00005 1.90151 A6 1.89550 -0.00000 0.00028 -0.00036 -0.00009 1.89541 A7 1.99769 -0.00085 -0.00014 0.00039 0.00025 1.99794 A8 1.96054 0.00443 0.00028 -0.00025 0.00003 1.96057 A9 1.99937 -0.00084 -0.00017 0.00038 0.00021 1.99958 A10 2.19584 0.00032 0.00034 -0.00030 0.00004 2.19587 A11 1.95696 0.00031 0.00016 -0.00021 -0.00005 1.95691 A12 2.12718 0.00031 -0.00046 0.00041 -0.00005 2.12713 A13 1.89442 0.00002 0.00041 -0.00028 0.00013 1.89455 A14 1.95844 -0.00001 -0.00012 0.00006 -0.00006 1.95838 A15 1.91084 -0.00000 -0.00011 0.00009 -0.00002 1.91082 A16 1.90336 0.00000 -0.00033 0.00037 0.00005 1.90340 A17 1.90809 -0.00001 0.00079 -0.00092 -0.00013 1.90796 A18 1.88828 0.00000 -0.00062 0.00065 0.00003 1.88831 D1 -2.85795 0.00120 0.00093 0.00220 0.00313 -2.85482 D2 1.10613 -0.00117 0.00104 0.00151 0.00255 1.10868 D3 -0.78019 0.00119 0.00133 0.00192 0.00325 -0.77694 D4 -3.09929 -0.00117 0.00144 0.00123 0.00267 -3.09663 D5 1.32027 0.00119 0.00120 0.00184 0.00304 1.32330 D6 -0.99884 -0.00118 0.00131 0.00115 0.00245 -0.99638 D7 -2.09439 -0.01503 -0.00000 0.00000 -0.00000 -2.09440 D8 0.96199 -0.00250 0.00055 -0.00137 -0.00081 0.96117 D9 0.20623 -0.01011 0.00010 0.00040 0.00050 0.20674 D10 -3.02057 0.00241 0.00065 -0.00095 -0.00030 -3.02088 D11 -1.05523 0.00118 -0.00107 0.00047 -0.00060 -1.05584 D12 1.04946 0.00119 -0.00128 0.00078 -0.00050 1.04896 D13 -3.13688 0.00118 -0.00220 0.00170 -0.00051 -3.13739 D14 2.90968 -0.00119 -0.00097 -0.00023 -0.00121 2.90847 D15 -1.26882 -0.00118 -0.00118 0.00008 -0.00110 -1.26992 D16 0.82803 -0.00119 -0.00211 0.00100 -0.00111 0.82692 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004270 0.001800 NO RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-2.466178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122823 -0.239925 0.053360 2 7 0 0.093039 0.368854 1.367441 3 6 0 1.176669 -0.141638 2.066039 4 8 0 1.130919 -0.681423 3.148043 5 1 0 -0.784239 0.390848 -0.541997 6 1 0 0.827214 -0.334333 -0.475956 7 1 0 -0.571096 -1.236540 0.148036 8 1 0 2.113089 -0.082581 1.482583 9 6 0 -1.143816 0.464250 2.146690 10 1 0 -1.852950 1.085108 1.597519 11 1 0 -1.594928 -0.517902 2.329788 12 1 0 -0.931763 0.925281 3.108875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464246 0.000000 3 C 2.397752 1.386684 0.000000 4 O 3.368064 2.313184 1.210039 0.000000 5 H 1.090778 2.101442 3.306138 4.293483 0.000000 6 H 1.091632 2.105136 2.573128 3.653229 1.768341 7 H 1.096883 2.122573 2.816420 3.493573 1.780440 8 H 2.658334 2.073078 1.104894 2.024111 3.566170 9 C 2.433170 1.464971 2.399636 2.736731 2.713618 10 H 2.670857 2.086344 3.301970 3.798452 2.490315 11 H 2.725158 2.135809 2.809428 2.850705 3.119326 12 H 3.368717 2.095810 2.582887 2.614898 3.692729 6 7 8 9 10 6 H 0.000000 7 H 1.777249 0.000000 8 H 2.356423 3.212084 0.000000 9 C 3.376532 2.686133 3.368604 0.000000 10 H 3.673880 3.022284 4.135961 1.090837 0.000000 11 H 3.711154 2.514898 3.828400 1.096197 1.781133 12 H 4.187080 3.683763 3.596072 1.087803 1.777168 11 12 11 H 0.000000 12 H 1.769050 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3939957 4.4347105 3.2167766 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6033445622 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.28D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000229 -0.000093 0.000029 Rot= 1.000000 0.000042 -0.000065 -0.000151 Ang= 0.02 deg. 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) = -248.582208073 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005944104 0.006902246 -0.004176414 2 7 -0.007654471 -0.003765989 0.009107060 3 6 -0.000053964 -0.015185834 -0.011019228 4 8 0.001756820 0.012052475 0.006086682 5 1 0.000003388 0.000000355 -0.000000229 6 1 0.000000035 0.000001236 -0.000000722 7 1 0.000004376 -0.000002206 -0.000001182 8 1 -0.000000475 -0.000000483 0.000002502 9 6 0.000001285 0.000000760 -0.000002025 10 1 0.000000263 -0.000000300 0.000000952 11 1 0.000001690 -0.000001780 -0.000000117 12 1 -0.000003051 -0.000000479 0.000002722 ------------------------------------------------------------------- Cartesian Forces: Max 0.015185834 RMS 0.004695033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015072301 RMS 0.002908039 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 41 out of 61 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= -2.40D-07 DEPred=-2.47D-07 R= 9.73D-01 Trust test= 9.73D-01 RLast= 7.43D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00199 0.00406 0.01777 0.04621 0.06210 Eigenvalues --- 0.06431 0.06823 0.07445 0.12369 0.13360 Eigenvalues --- 0.14620 0.15147 0.16543 0.16701 0.18200 Eigenvalues --- 0.18710 0.20511 0.25643 0.31976 0.32098 Eigenvalues --- 0.33499 0.33954 0.34066 0.34453 0.35477 Eigenvalues --- 0.36036 0.37122 0.42058 0.859341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.81592072D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89414 0.06249 0.04338 Iteration 1 RMS(Cart)= 0.00014183 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76702 0.00000 0.00004 -0.00002 0.00002 2.76704 R2 2.06127 -0.00000 -0.00001 0.00000 -0.00001 2.06126 R3 2.06288 -0.00000 -0.00001 0.00001 -0.00000 2.06288 R4 2.07281 0.00000 -0.00001 0.00001 0.00000 2.07281 R5 2.62045 0.00000 -0.00006 0.00007 0.00001 2.62046 R6 2.76839 -0.00000 0.00002 -0.00002 0.00000 2.76840 R7 2.28664 -0.00000 0.00002 -0.00002 -0.00000 2.28664 R8 2.08795 -0.00000 -0.00000 -0.00000 -0.00000 2.08794 R9 2.06138 -0.00000 -0.00001 0.00000 -0.00000 2.06138 R10 2.07151 0.00000 0.00002 -0.00002 0.00000 2.07151 R11 2.05565 0.00000 -0.00000 0.00001 0.00001 2.05566 A1 1.91644 -0.00000 -0.00001 -0.00000 -0.00001 1.91642 A2 1.92071 0.00000 0.00000 -0.00001 -0.00001 1.92070 A3 1.93965 0.00000 -0.00006 0.00009 0.00003 1.93968 A4 1.88923 -0.00000 0.00003 -0.00005 -0.00003 1.88920 A5 1.90151 0.00000 0.00001 0.00002 0.00003 1.90154 A6 1.89541 -0.00000 0.00004 -0.00004 -0.00001 1.89540 A7 1.99794 -0.00085 -0.00004 -0.00000 -0.00004 1.99789 A8 1.96057 0.00445 0.00002 -0.00001 0.00001 1.96058 A9 1.99958 -0.00086 -0.00004 0.00001 -0.00003 1.99956 A10 2.19587 0.00032 0.00003 -0.00001 0.00002 2.19589 A11 1.95691 0.00032 0.00002 -0.00002 0.00000 1.95691 A12 2.12713 0.00032 -0.00004 0.00002 -0.00002 2.12711 A13 1.89455 0.00000 0.00003 -0.00001 0.00001 1.89456 A14 1.95838 -0.00000 -0.00001 -0.00002 -0.00002 1.95835 A15 1.91082 0.00000 -0.00001 0.00002 0.00002 1.91084 A16 1.90340 0.00000 -0.00004 0.00005 0.00001 1.90342 A17 1.90796 -0.00000 0.00009 -0.00010 -0.00001 1.90795 A18 1.88831 -0.00000 -0.00006 0.00005 -0.00002 1.88829 D1 -2.85482 0.00118 -0.00024 0.00001 -0.00023 -2.85506 D2 1.10868 -0.00118 -0.00017 0.00000 -0.00016 1.10852 D3 -0.77694 0.00118 -0.00021 -0.00007 -0.00028 -0.77723 D4 -3.09663 -0.00118 -0.00014 -0.00007 -0.00021 -3.09684 D5 1.32330 0.00118 -0.00020 -0.00007 -0.00028 1.32303 D6 -0.99638 -0.00118 -0.00013 -0.00008 -0.00020 -0.99659 D7 -2.09440 -0.01507 0.00000 0.00000 0.00000 -2.09440 D8 0.96117 -0.00247 0.00014 -0.00015 -0.00001 0.96116 D9 0.20674 -0.01015 -0.00004 -0.00002 -0.00006 0.20668 D10 -3.02088 0.00245 0.00010 -0.00016 -0.00007 -3.02094 D11 -1.05584 0.00118 -0.00004 -0.00017 -0.00022 -1.05606 D12 1.04896 0.00118 -0.00007 -0.00013 -0.00020 1.04875 D13 -3.13739 0.00118 -0.00016 -0.00006 -0.00023 -3.13762 D14 2.90847 -0.00118 0.00003 -0.00017 -0.00014 2.90833 D15 -1.26992 -0.00118 -0.00000 -0.00013 -0.00012 -1.27004 D16 0.82692 -0.00118 -0.00009 -0.00006 -0.00015 0.82677 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.078049D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4642 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3867 -DE/DX = 0.0 ! ! R6 R(2,9) 1.465 -DE/DX = 0.0 ! ! R7 R(3,4) 1.21 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0962 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.8038 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.0485 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1336 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.2446 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.9484 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.5991 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4733 -DE/DX = -0.0009 ! ! A8 A(1,2,9) 112.3322 -DE/DX = 0.0044 ! ! A9 A(3,2,9) 114.5676 -DE/DX = -0.0009 ! ! A10 A(2,3,4) 125.8143 -DE/DX = 0.0003 ! ! A11 A(2,3,8) 112.1224 -DE/DX = 0.0003 ! ! A12 A(4,3,8) 121.8756 -DE/DX = 0.0003 ! ! A13 A(2,9,10) 108.5497 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.2066 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.482 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0571 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3179 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.1922 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -163.5693 -DE/DX = 0.0012 ! ! D2 D(5,1,2,9) 63.5225 -DE/DX = -0.0012 ! ! D3 D(6,1,2,3) -44.5156 -DE/DX = 0.0012 ! ! D4 D(6,1,2,9) -177.4238 -DE/DX = -0.0012 ! ! D5 D(7,1,2,3) 75.8196 -DE/DX = 0.0012 ! ! D6 D(7,1,2,9) -57.0885 -DE/DX = -0.0012 ! ! D7 D(1,2,3,4) -120.0001 -DE/DX = -0.0151 ! ! D8 D(1,2,3,8) 55.0713 -DE/DX = -0.0025 ! ! D9 D(9,2,3,4) 11.8452 -DE/DX = -0.0101 ! ! D10 D(9,2,3,8) -173.0835 -DE/DX = 0.0024 ! ! D11 D(1,2,9,10) -60.495 -DE/DX = 0.0012 ! ! D12 D(1,2,9,11) 60.1009 -DE/DX = 0.0012 ! ! D13 D(1,2,9,12) -179.7592 -DE/DX = 0.0012 ! ! D14 D(3,2,9,10) 166.6432 -DE/DX = -0.0012 ! ! D15 D(3,2,9,11) -72.7609 -DE/DX = -0.0012 ! ! D16 D(3,2,9,12) 47.379 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01541045 RMS(Int)= 0.00991267 Iteration 2 RMS(Cart)= 0.00028580 RMS(Int)= 0.00990840 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00990840 Iteration 1 RMS(Cart)= 0.00624216 RMS(Int)= 0.00399064 Iteration 2 RMS(Cart)= 0.00252229 RMS(Int)= 0.00444416 Iteration 3 RMS(Cart)= 0.00101722 RMS(Int)= 0.00484348 Iteration 4 RMS(Cart)= 0.00040993 RMS(Int)= 0.00503041 Iteration 5 RMS(Cart)= 0.00016515 RMS(Int)= 0.00510937 Iteration 6 RMS(Cart)= 0.00006653 RMS(Int)= 0.00514173 Iteration 7 RMS(Cart)= 0.00002680 RMS(Int)= 0.00515485 Iteration 8 RMS(Cart)= 0.00001079 RMS(Int)= 0.00516015 Iteration 9 RMS(Cart)= 0.00000435 RMS(Int)= 0.00516229 Iteration 10 RMS(Cart)= 0.00000175 RMS(Int)= 0.00516315 Iteration 11 RMS(Cart)= 0.00000071 RMS(Int)= 0.00516350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127994 -0.238778 0.068515 2 7 0 0.106433 0.386236 1.371778 3 6 0 1.188632 -0.121830 2.074362 4 8 0 1.128019 -0.731566 3.118007 5 1 0 -0.794045 0.386974 -0.526971 6 1 0 0.815104 -0.344110 -0.471068 7 1 0 -0.579134 -1.232176 0.181702 8 1 0 2.124269 -0.064176 1.489514 9 6 0 -1.141294 0.467614 2.135149 10 1 0 -1.849969 1.081327 1.577417 11 1 0 -1.584111 -0.519512 2.311652 12 1 0 -0.946595 0.929996 3.100365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464272 0.000000 3 C 2.402208 1.386690 0.000000 4 O 3.334638 2.311370 1.210226 0.000000 5 H 1.090776 2.101454 3.310109 4.269815 0.000000 6 H 1.091640 2.105160 2.582275 3.623465 1.768323 7 H 1.096895 2.122626 2.817805 3.433201 1.780464 8 H 2.668784 2.070843 1.104892 2.022354 3.575794 9 C 2.407643 1.464985 2.404099 2.748421 2.685883 10 H 2.642851 2.086372 3.305697 3.811615 2.454700 11 H 2.689007 2.135810 2.811150 2.837397 3.082808 12 H 3.350859 2.095843 2.591952 2.658030 3.670927 6 7 8 9 10 6 H 0.000000 7 H 1.777265 0.000000 8 H 2.374059 3.222263 0.000000 9 C 3.358386 2.649768 3.370986 0.000000 10 H 3.651133 2.985856 4.136964 1.090839 0.000000 11 H 3.678387 2.460601 3.825614 1.096202 1.781142 12 H 4.181155 3.650837 3.607412 1.087816 1.777176 11 12 11 H 0.000000 12 H 1.769058 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3793841 4.4406989 3.2518518 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.7785429482 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.23D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.004441 0.024481 -0.004726 Rot= 0.999987 -0.004524 -0.000173 0.002205 Ang= -0.58 deg. 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) = -248.579083919 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009533707 0.006671837 -0.005661830 2 7 -0.012647577 -0.000020744 0.008338786 3 6 -0.001375895 -0.025306995 -0.016715748 4 8 0.002510318 0.015232622 0.009060882 5 1 0.000088960 0.000090182 0.000173852 6 1 -0.000003568 -0.000184150 -0.000476769 7 1 0.000192918 -0.000093243 0.000332735 8 1 0.000905849 0.002816556 0.001619927 9 6 0.001048042 0.000586114 0.002867859 10 1 0.000135863 0.000064202 0.000125061 11 1 0.000025741 -0.000033175 0.000012157 12 1 -0.000414358 0.000176795 0.000323087 ------------------------------------------------------------------- Cartesian Forces: Max 0.025306995 RMS 0.006792564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020568790 RMS 0.004143499 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00199 0.00406 0.01782 0.04661 0.06210 Eigenvalues --- 0.06431 0.06822 0.07445 0.12360 0.13355 Eigenvalues --- 0.14618 0.15138 0.16376 0.16700 0.18170 Eigenvalues --- 0.18672 0.20493 0.25649 0.31982 0.32092 Eigenvalues --- 0.33492 0.33954 0.34065 0.34454 0.35473 Eigenvalues --- 0.36030 0.37095 0.42064 0.859331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.88271073D-04 EMin= 1.98607683D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02145540 RMS(Int)= 0.00059733 Iteration 2 RMS(Cart)= 0.00065299 RMS(Int)= 0.00024175 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00024175 Iteration 1 RMS(Cart)= 0.00004284 RMS(Int)= 0.00002691 Iteration 2 RMS(Cart)= 0.00001715 RMS(Int)= 0.00002997 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00003264 Iteration 4 RMS(Cart)= 0.00000275 RMS(Int)= 0.00003388 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00003440 Iteration 6 RMS(Cart)= 0.00000044 RMS(Int)= 0.00003461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76707 0.00067 0.00000 0.00373 0.00373 2.77080 R2 2.06127 -0.00010 0.00000 -0.00015 -0.00015 2.06111 R3 2.06290 0.00025 0.00000 0.00030 0.00030 2.06320 R4 2.07283 0.00004 0.00000 0.00018 0.00018 2.07301 R5 2.62046 0.00119 0.00000 0.00950 0.00950 2.62997 R6 2.76842 0.00110 0.00000 0.00354 0.00354 2.77196 R7 2.28700 0.00001 0.00000 -0.00216 -0.00216 2.28484 R8 2.08794 0.00006 0.00000 0.00015 0.00015 2.08809 R9 2.06139 -0.00012 0.00000 0.00003 0.00003 2.06142 R10 2.07152 0.00002 0.00000 -0.00012 -0.00012 2.07140 R11 2.05567 0.00029 0.00000 0.00014 0.00014 2.05582 A1 1.91643 -0.00028 0.00000 -0.00228 -0.00228 1.91415 A2 1.92070 0.00078 0.00000 0.00122 0.00122 1.92192 A3 1.93968 -0.00056 0.00000 -0.00092 -0.00092 1.93876 A4 1.88919 -0.00015 0.00000 0.00064 0.00064 1.88983 A5 1.90153 0.00034 0.00000 0.00066 0.00065 1.90219 A6 1.89541 -0.00013 0.00000 0.00076 0.00076 1.89617 A7 2.00370 -0.00350 0.00000 -0.02483 -0.02479 1.97891 A8 1.92958 0.00976 0.00000 0.01926 0.01884 1.94842 A9 2.00537 -0.00313 0.00000 -0.01730 -0.01727 1.98810 A10 2.19251 0.00248 0.00000 0.00512 0.00426 2.19677 A11 1.95364 0.00084 0.00000 0.00399 0.00313 1.95677 A12 2.12371 -0.00023 0.00000 0.00257 0.00170 2.12541 A13 1.89457 -0.00014 0.00000 -0.00237 -0.00237 1.89220 A14 1.95835 -0.00012 0.00000 0.00307 0.00307 1.96143 A15 1.91084 0.00069 0.00000 0.00009 0.00008 1.91092 A16 1.90341 0.00007 0.00000 -0.00037 -0.00037 1.90304 A17 1.90795 -0.00031 0.00000 -0.00159 -0.00160 1.90635 A18 1.88830 -0.00020 0.00000 0.00108 0.00108 1.88937 D1 -2.86328 0.00068 0.00000 -0.02984 -0.02992 -2.89320 D2 1.11671 -0.00097 0.00000 -0.00064 -0.00055 1.11615 D3 -0.78545 0.00080 0.00000 -0.02972 -0.02980 -0.81526 D4 -3.08865 -0.00084 0.00000 -0.00052 -0.00043 -3.08909 D5 1.31481 0.00079 0.00000 -0.02856 -0.02864 1.28616 D6 -0.98839 -0.00085 0.00000 0.00064 0.00072 -0.98767 D7 -1.98968 -0.02057 0.00000 0.00000 0.00000 -1.98968 D8 0.97864 -0.00070 0.00000 0.07556 0.07540 1.05404 D9 0.27688 -0.01267 0.00000 -0.01318 -0.01279 0.26409 D10 -3.03799 0.00719 0.00000 0.06238 0.06262 -2.97538 D11 -1.06427 0.00073 0.00000 -0.00514 -0.00524 -1.06951 D12 1.04053 0.00065 0.00000 -0.00526 -0.00536 1.03517 D13 3.13735 0.00079 0.00000 -0.00186 -0.00196 3.13539 D14 2.91657 -0.00073 0.00000 0.02794 0.02804 2.94462 D15 -1.26181 -0.00081 0.00000 0.02782 0.02792 -1.23389 D16 0.83501 -0.00068 0.00000 0.03123 0.03132 0.86633 Item Value Threshold Converged? Maximum Force 0.003846 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.052157 0.001800 NO RMS Displacement 0.021550 0.001200 NO Predicted change in Energy=-3.930275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123446 -0.242607 0.060002 2 7 0 0.099296 0.394216 1.361816 3 6 0 1.174757 -0.143238 2.062821 4 8 0 1.107244 -0.756144 3.102858 5 1 0 -0.797458 0.371405 -0.538588 6 1 0 0.821765 -0.337884 -0.478074 7 1 0 -0.561399 -1.241312 0.179039 8 1 0 2.126085 -0.036576 1.510953 9 6 0 -1.139312 0.474753 2.143505 10 1 0 -1.856565 1.083205 1.590968 11 1 0 -1.578232 -0.511661 2.332872 12 1 0 -0.933418 0.945842 3.102250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466245 0.000000 3 C 2.388826 1.391719 0.000000 4 O 3.322241 2.317437 1.209085 0.000000 5 H 1.090694 2.101482 3.304818 4.261383 0.000000 6 H 1.091800 2.107872 2.572672 3.616561 1.768795 7 H 1.096989 2.123778 2.787228 3.401246 1.780889 8 H 2.684789 2.077425 1.104971 2.022369 3.593629 9 C 2.426432 1.466859 2.396526 2.735412 2.705766 10 H 2.665583 2.086291 3.303895 3.801734 2.482615 11 H 2.711960 2.139548 2.790629 2.804360 3.103981 12 H 3.365076 2.097595 2.590542 2.657265 3.688383 6 7 8 9 10 6 H 0.000000 7 H 1.777955 0.000000 8 H 2.397554 3.232330 0.000000 9 C 3.373259 2.671702 3.365174 0.000000 10 H 3.670678 3.012371 4.137851 1.090854 0.000000 11 H 3.700216 2.491051 3.824032 1.096140 1.780867 12 H 4.188955 3.669769 3.585795 1.087892 1.776244 11 12 11 H 0.000000 12 H 1.769758 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2818306 4.4740376 3.2630302 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.7320399562 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.21D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.006906 0.005857 -0.010375 Rot= 0.999991 -0.002158 0.000453 0.003547 Ang= -0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.579468964 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006249558 0.006966337 -0.004578058 2 7 -0.008761420 -0.003773379 0.010300326 3 6 0.001008881 -0.015839438 -0.012808118 4 8 0.001434092 0.012474861 0.007241972 5 1 0.000093746 0.000033849 -0.000017335 6 1 -0.000032645 0.000032847 -0.000034981 7 1 0.000085139 -0.000075621 -0.000064147 8 1 -0.000021405 -0.000052011 0.000057105 9 6 -0.000132854 0.000119802 -0.000283181 10 1 0.000021362 0.000069261 0.000095244 11 1 0.000112460 -0.000013071 -0.000020951 12 1 -0.000056914 0.000056564 0.000112124 ------------------------------------------------------------------- Cartesian Forces: Max 0.015839438 RMS 0.005087887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016114617 RMS 0.003103890 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-04 DEPred=-3.93D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D+00 3.8453D-01 Trust test= 9.80D-01 RLast= 1.28D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00406 0.01775 0.04683 0.06205 Eigenvalues --- 0.06468 0.06822 0.07450 0.12355 0.13343 Eigenvalues --- 0.14608 0.15157 0.16351 0.16699 0.18179 Eigenvalues --- 0.18695 0.20346 0.25638 0.31978 0.32082 Eigenvalues --- 0.33489 0.33955 0.34062 0.34447 0.35472 Eigenvalues --- 0.36015 0.37092 0.41930 0.859411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.93310264D-06 EMin= 1.99202644D-03 Quartic linear search produced a step of -0.00594. Iteration 1 RMS(Cart)= 0.00632444 RMS(Int)= 0.00002538 Iteration 2 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77080 0.00018 -0.00002 0.00037 0.00035 2.77115 R2 2.06111 -0.00003 0.00000 -0.00015 -0.00015 2.06096 R3 2.06320 -0.00001 -0.00000 0.00002 0.00001 2.06322 R4 2.07301 0.00003 -0.00000 0.00010 0.00009 2.07310 R5 2.62997 0.00042 -0.00006 0.00094 0.00088 2.63085 R6 2.77196 0.00001 -0.00002 -0.00028 -0.00030 2.77166 R7 2.28484 -0.00017 0.00001 -0.00035 -0.00033 2.28451 R8 2.08809 -0.00005 -0.00000 -0.00019 -0.00019 2.08790 R9 2.06142 -0.00002 -0.00000 -0.00010 -0.00010 2.06131 R10 2.07140 -0.00004 0.00000 -0.00010 -0.00010 2.07131 R11 2.05582 0.00011 -0.00000 0.00046 0.00046 2.05627 A1 1.91415 -0.00002 0.00001 -0.00046 -0.00045 1.91370 A2 1.92192 -0.00001 -0.00001 -0.00029 -0.00030 1.92162 A3 1.93876 0.00013 0.00001 0.00127 0.00127 1.94003 A4 1.88983 -0.00007 -0.00000 -0.00119 -0.00119 1.88864 A5 1.90219 0.00004 -0.00000 0.00096 0.00095 1.90314 A6 1.89617 -0.00007 -0.00000 -0.00034 -0.00034 1.89583 A7 1.97891 -0.00090 0.00015 0.00071 0.00085 1.97976 A8 1.94842 0.00486 -0.00011 0.00049 0.00037 1.94879 A9 1.98810 -0.00074 0.00010 0.00201 0.00211 1.99021 A10 2.19677 0.00042 -0.00003 0.00027 0.00025 2.19702 A11 1.95677 0.00042 -0.00002 0.00008 0.00006 1.95683 A12 2.12541 0.00031 -0.00001 -0.00029 -0.00030 2.12511 A13 1.89220 0.00009 0.00001 0.00075 0.00077 1.89297 A14 1.96143 -0.00017 -0.00002 -0.00082 -0.00084 1.96059 A15 1.91092 0.00011 -0.00000 0.00055 0.00055 1.91147 A16 1.90304 0.00008 0.00000 0.00082 0.00082 1.90386 A17 1.90635 -0.00010 0.00001 -0.00097 -0.00097 1.90539 A18 1.88937 -0.00000 -0.00001 -0.00036 -0.00036 1.88901 D1 -2.89320 0.00132 0.00018 -0.00492 -0.00474 -2.89794 D2 1.11615 -0.00122 0.00000 -0.00882 -0.00882 1.10734 D3 -0.81526 0.00122 0.00018 -0.00684 -0.00666 -0.82192 D4 -3.08909 -0.00132 0.00000 -0.01074 -0.01073 -3.09982 D5 1.28616 0.00121 0.00017 -0.00663 -0.00646 1.27971 D6 -0.98767 -0.00133 -0.00000 -0.01053 -0.01053 -0.99820 D7 -1.98968 -0.01611 -0.00000 0.00000 0.00000 -1.98968 D8 1.05404 -0.00275 -0.00045 0.00060 0.00015 1.05419 D9 0.26409 -0.01070 0.00008 0.00320 0.00328 0.26737 D10 -2.97538 0.00267 -0.00037 0.00380 0.00343 -2.97195 D11 -1.06951 0.00121 0.00003 -0.00896 -0.00893 -1.07844 D12 1.03517 0.00126 0.00003 -0.00794 -0.00791 1.02726 D13 3.13539 0.00122 0.00001 -0.00855 -0.00854 3.12685 D14 2.94462 -0.00128 -0.00017 -0.01220 -0.01237 2.93225 D15 -1.23389 -0.00123 -0.00017 -0.01118 -0.01135 -1.24524 D16 0.86633 -0.00127 -0.00019 -0.01179 -0.01197 0.85436 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.019467 0.001800 NO RMS Displacement 0.006325 0.001200 NO Predicted change in Energy=-2.548242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123869 -0.245228 0.060337 2 7 0 0.098844 0.392192 1.362072 3 6 0 1.175621 -0.143111 2.063626 4 8 0 1.109523 -0.755362 3.103934 5 1 0 -0.802868 0.365630 -0.535695 6 1 0 0.820272 -0.333045 -0.480890 7 1 0 -0.554363 -1.247310 0.178662 8 1 0 2.126707 -0.035099 1.511807 9 6 0 -1.140071 0.476382 2.142593 10 1 0 -1.852728 1.093507 1.593848 11 1 0 -1.585052 -0.508534 2.325188 12 1 0 -0.932701 0.939978 3.104940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466431 0.000000 3 C 2.390036 1.392185 0.000000 4 O 3.323398 2.317852 1.208908 0.000000 5 H 1.090614 2.101264 3.306011 4.261544 0.000000 6 H 1.091807 2.107828 2.576221 3.621185 1.767974 7 H 1.097039 2.124878 2.786609 3.401139 1.781470 8 H 2.686264 2.077794 1.104869 2.021957 3.596562 9 C 2.426763 1.466700 2.398423 2.738986 2.701703 10 H 2.670734 2.086671 3.304665 3.804419 2.483338 11 H 2.708124 2.138786 2.797010 2.815689 3.092026 12 H 3.365788 2.098033 2.588906 2.654215 3.687948 6 7 8 9 10 6 H 0.000000 7 H 1.777783 0.000000 8 H 2.401331 3.230305 0.000000 9 C 3.373542 2.677908 3.366206 0.000000 10 H 3.672128 3.027858 4.137195 1.090800 0.000000 11 H 3.700062 2.493127 3.829215 1.096088 1.781303 12 H 4.189473 3.672938 3.584525 1.088134 1.775787 11 12 11 H 0.000000 12 H 1.769679 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2780674 4.4694137 3.2596566 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6861027952 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.22D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000161 -0.002986 0.000458 Rot= 1.000000 0.000382 -0.000110 -0.000046 Ang= 0.05 deg. 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) = -248.579470485 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006512988 0.007068566 -0.004494816 2 7 -0.008538694 -0.003641378 0.010148691 3 6 0.000653663 -0.015701717 -0.013087577 4 8 0.001332307 0.012387784 0.007450300 5 1 -0.000004753 0.000010503 0.000002624 6 1 0.000020379 -0.000022773 -0.000005627 7 1 -0.000013924 0.000024532 0.000010385 8 1 -0.000007992 -0.000041079 -0.000035578 9 6 0.000074933 -0.000035056 0.000058892 10 1 -0.000006715 -0.000014469 -0.000036637 11 1 -0.000029937 -0.000010362 0.000023186 12 1 0.000007746 -0.000024550 -0.000033843 ------------------------------------------------------------------- Cartesian Forces: Max 0.015701717 RMS 0.005084746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016109943 RMS 0.003102051 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 42 out of 61 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 DE= -1.52D-06 DEPred=-2.55D-06 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 5.0454D+00 9.9043D-02 Trust test= 5.97D-01 RLast= 3.30D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00405 0.01847 0.04712 0.06205 Eigenvalues --- 0.06460 0.06822 0.07436 0.12359 0.13323 Eigenvalues --- 0.14624 0.15160 0.16410 0.16719 0.18212 Eigenvalues --- 0.18879 0.20408 0.25671 0.31954 0.32117 Eigenvalues --- 0.33491 0.33963 0.34074 0.34438 0.35473 Eigenvalues --- 0.36086 0.37075 0.41847 0.860731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.17471089D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63989 0.36011 Iteration 1 RMS(Cart)= 0.00236738 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77115 -0.00008 -0.00013 -0.00008 -0.00021 2.77094 R2 2.06096 0.00001 0.00005 -0.00000 0.00005 2.06101 R3 2.06322 0.00002 -0.00000 0.00004 0.00004 2.06325 R4 2.07310 -0.00002 -0.00003 -0.00000 -0.00004 2.07307 R5 2.63085 -0.00004 -0.00032 0.00024 -0.00008 2.63077 R6 2.77166 -0.00004 0.00011 -0.00015 -0.00004 2.77162 R7 2.28451 0.00006 0.00012 -0.00003 0.00009 2.28460 R8 2.08790 0.00001 0.00007 -0.00005 0.00002 2.08792 R9 2.06131 0.00001 0.00004 0.00000 0.00004 2.06135 R10 2.07131 0.00002 0.00004 0.00000 0.00004 2.07135 R11 2.05627 -0.00004 -0.00016 0.00006 -0.00010 2.05617 A1 1.91370 -0.00001 0.00016 -0.00000 0.00016 1.91386 A2 1.92162 0.00002 0.00011 -0.00000 0.00011 1.92173 A3 1.94003 -0.00002 -0.00046 0.00020 -0.00025 1.93978 A4 1.88864 0.00001 0.00043 -0.00025 0.00018 1.88881 A5 1.90314 0.00000 -0.00034 0.00024 -0.00010 1.90304 A6 1.89583 0.00000 0.00012 -0.00020 -0.00007 1.89575 A7 1.97976 -0.00089 -0.00031 0.00025 -0.00005 1.97971 A8 1.94879 0.00495 -0.00013 0.00015 0.00001 1.94880 A9 1.99021 -0.00095 -0.00076 0.00027 -0.00049 1.98972 A10 2.19702 0.00036 -0.00009 -0.00002 -0.00011 2.19691 A11 1.95683 0.00038 -0.00002 -0.00000 -0.00003 1.95681 A12 2.12511 0.00041 0.00011 -0.00007 0.00004 2.12516 A13 1.89297 -0.00003 -0.00028 0.00011 -0.00017 1.89280 A14 1.96059 0.00005 0.00030 -0.00013 0.00017 1.96076 A15 1.91147 -0.00002 -0.00020 0.00014 -0.00006 1.91141 A16 1.90386 -0.00001 -0.00030 0.00019 -0.00010 1.90376 A17 1.90539 0.00003 0.00035 -0.00019 0.00016 1.90555 A18 1.88901 -0.00001 0.00013 -0.00013 0.00000 1.88902 D1 -2.89794 0.00119 0.00171 0.00127 0.00298 -2.89497 D2 1.10734 -0.00118 0.00317 0.00053 0.00370 1.11104 D3 -0.82192 0.00120 0.00240 0.00096 0.00335 -0.81856 D4 -3.09982 -0.00116 0.00387 0.00021 0.00408 -3.09574 D5 1.27971 0.00121 0.00233 0.00084 0.00317 1.28287 D6 -0.99820 -0.00116 0.00379 0.00010 0.00389 -0.99431 D7 -1.98968 -0.01611 -0.00000 0.00000 -0.00000 -1.98968 D8 1.05419 -0.00276 -0.00005 -0.00100 -0.00105 1.05314 D9 0.26737 -0.01072 -0.00118 0.00068 -0.00049 0.26688 D10 -2.97195 0.00262 -0.00123 -0.00030 -0.00153 -2.97348 D11 -1.07844 0.00123 0.00322 -0.00003 0.00318 -1.07526 D12 1.02726 0.00122 0.00285 0.00020 0.00305 1.03030 D13 3.12685 0.00123 0.00307 0.00005 0.00312 3.12998 D14 2.93225 -0.00121 0.00445 -0.00077 0.00369 2.93593 D15 -1.24524 -0.00121 0.00409 -0.00054 0.00355 -1.24169 D16 0.85436 -0.00121 0.00431 -0.00069 0.00363 0.85798 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006698 0.001800 NO RMS Displacement 0.002367 0.001200 NO Predicted change in Energy=-3.927641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123807 -0.244373 0.060246 2 7 0 0.098798 0.392649 1.362069 3 6 0 1.175513 -0.142870 2.063472 4 8 0 1.109244 -0.755444 3.103633 5 1 0 -0.800388 0.368065 -0.536962 6 1 0 0.820853 -0.335177 -0.479619 7 1 0 -0.557270 -1.245170 0.178434 8 1 0 2.126447 -0.035642 1.511218 9 6 0 -1.139949 0.475742 2.142934 10 1 0 -1.854180 1.089962 1.592937 11 1 0 -1.582766 -0.509716 2.327982 12 1 0 -0.933181 0.941973 3.104077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466319 0.000000 3 C 2.389864 1.392143 0.000000 4 O 3.323223 2.317793 1.208956 0.000000 5 H 1.090641 2.101299 3.305676 4.261795 0.000000 6 H 1.091826 2.107821 2.574893 3.619321 1.768124 7 H 1.097020 2.124586 2.787646 3.402042 1.781411 8 H 2.685616 2.077748 1.104879 2.022030 3.595049 9 C 2.426664 1.466680 2.397991 2.738180 2.703468 10 H 2.669040 2.086544 3.304590 3.803893 2.483562 11 H 2.709537 2.138903 2.795111 2.812282 3.096856 12 H 3.365621 2.097934 2.589659 2.655696 3.688383 6 7 8 9 10 6 H 0.000000 7 H 1.777735 0.000000 8 H 2.399526 3.231347 0.000000 9 C 3.373444 2.675876 3.365995 0.000000 10 H 3.671826 3.022521 4.137517 1.090820 0.000000 11 H 3.700063 2.492607 3.827546 1.096109 1.781271 12 H 4.189346 3.672096 3.585283 1.088081 1.775861 11 12 11 H 0.000000 12 H 1.769656 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2792535 4.4703353 3.2603057 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6961293254 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.22D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000053 0.000890 -0.000055 Rot= 1.000000 -0.000111 0.000007 -0.000045 Ang= -0.01 deg. 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) = -248.579470881 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006469120 0.007045306 -0.004547667 2 7 -0.008505722 -0.003655128 0.010236113 3 6 0.000662576 -0.015833062 -0.013101344 4 8 0.001361586 0.012449256 0.007420446 5 1 0.000004085 0.000002215 0.000000329 6 1 0.000002371 0.000000279 -0.000001917 7 1 0.000004281 -0.000000575 -0.000000083 8 1 0.000000226 -0.000002092 0.000002157 9 6 0.000004015 0.000004129 -0.000008434 10 1 -0.000000505 -0.000001952 -0.000001607 11 1 -0.000002159 -0.000004840 0.000001832 12 1 0.000000125 -0.000003539 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.015833062 RMS 0.005102624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016151648 RMS 0.003109898 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 42 out of 61 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= -3.96D-07 DEPred=-3.93D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.22D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00269 0.00407 0.01822 0.04686 0.06206 Eigenvalues --- 0.06457 0.06822 0.07439 0.12356 0.13304 Eigenvalues --- 0.14628 0.15150 0.16420 0.16708 0.18166 Eigenvalues --- 0.18911 0.20345 0.25688 0.31929 0.32092 Eigenvalues --- 0.33463 0.33960 0.34070 0.34442 0.35415 Eigenvalues --- 0.36016 0.37038 0.41868 0.860351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.36374908D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99700 0.00513 -0.00213 Iteration 1 RMS(Cart)= 0.00005352 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77094 -0.00001 0.00000 -0.00001 -0.00001 2.77093 R2 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R3 2.06325 0.00000 -0.00000 0.00001 0.00001 2.06326 R4 2.07307 -0.00000 0.00000 -0.00000 -0.00000 2.07306 R5 2.63077 0.00001 0.00000 0.00002 0.00002 2.63079 R6 2.77162 -0.00001 -0.00000 -0.00002 -0.00002 2.77160 R7 2.28460 0.00000 -0.00000 0.00000 -0.00000 2.28459 R8 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 R9 2.06135 -0.00000 -0.00000 -0.00000 -0.00000 2.06135 R10 2.07135 0.00000 -0.00000 0.00002 0.00002 2.07136 R11 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A1 1.91386 -0.00000 -0.00000 -0.00001 -0.00001 1.91384 A2 1.92173 0.00000 -0.00000 0.00001 0.00001 1.92173 A3 1.93978 0.00000 0.00000 0.00000 0.00001 1.93978 A4 1.88881 -0.00000 -0.00000 -0.00002 -0.00002 1.88879 A5 1.90304 0.00000 0.00000 0.00003 0.00003 1.90307 A6 1.89575 -0.00000 -0.00000 -0.00001 -0.00001 1.89574 A7 1.97971 -0.00090 0.00000 -0.00005 -0.00005 1.97966 A8 1.94880 0.00493 0.00000 -0.00002 -0.00002 1.94878 A9 1.98972 -0.00090 0.00001 -0.00001 -0.00000 1.98972 A10 2.19691 0.00039 0.00000 0.00001 0.00001 2.19692 A11 1.95681 0.00039 0.00000 0.00001 0.00001 1.95682 A12 2.12516 0.00039 -0.00000 -0.00002 -0.00002 2.12514 A13 1.89280 -0.00000 0.00000 0.00001 0.00001 1.89281 A14 1.96076 0.00000 -0.00000 0.00000 0.00000 1.96076 A15 1.91141 -0.00000 0.00000 -0.00001 -0.00001 1.91141 A16 1.90376 -0.00000 0.00000 -0.00000 -0.00000 1.90375 A17 1.90555 0.00000 -0.00000 0.00003 0.00002 1.90557 A18 1.88902 -0.00000 -0.00000 -0.00002 -0.00002 1.88899 D1 -2.89497 0.00121 -0.00002 0.00001 -0.00001 -2.89497 D2 1.11104 -0.00120 -0.00003 0.00009 0.00006 1.11110 D3 -0.81856 0.00120 -0.00002 -0.00001 -0.00004 -0.81860 D4 -3.09574 -0.00120 -0.00004 0.00006 0.00003 -3.09571 D5 1.28287 0.00120 -0.00002 -0.00002 -0.00004 1.28283 D6 -0.99431 -0.00120 -0.00003 0.00006 0.00002 -0.99428 D7 -1.98968 -0.01615 0.00000 0.00000 -0.00000 -1.98968 D8 1.05314 -0.00271 0.00000 -0.00004 -0.00004 1.05311 D9 0.26688 -0.01076 0.00001 -0.00009 -0.00008 0.26681 D10 -2.97348 0.00268 0.00001 -0.00012 -0.00011 -2.97360 D11 -1.07526 0.00122 -0.00003 -0.00009 -0.00012 -1.07538 D12 1.03030 0.00122 -0.00003 -0.00009 -0.00012 1.03018 D13 3.12998 0.00122 -0.00003 -0.00012 -0.00015 3.12982 D14 2.93593 -0.00122 -0.00004 0.00000 -0.00004 2.93590 D15 -1.24169 -0.00122 -0.00003 0.00000 -0.00003 -1.24172 D16 0.85798 -0.00122 -0.00004 -0.00003 -0.00007 0.85792 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-4.757727D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4663 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,7) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3921 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4667 -DE/DX = 0.0 ! ! R7 R(3,4) 1.209 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0961 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0881 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.6559 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.1068 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1411 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.221 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.0359 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.6186 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4288 -DE/DX = -0.0009 ! ! A8 A(1,2,9) 111.6582 -DE/DX = 0.0049 ! ! A9 A(3,2,9) 114.0027 -DE/DX = -0.0009 ! ! A10 A(2,3,4) 125.8738 -DE/DX = 0.0004 ! ! A11 A(2,3,8) 112.1169 -DE/DX = 0.0004 ! ! A12 A(4,3,8) 121.7624 -DE/DX = 0.0004 ! ! A13 A(2,9,10) 108.4495 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.3432 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.5159 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0772 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1799 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2327 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -165.8693 -DE/DX = 0.0012 ! ! D2 D(5,1,2,9) 63.658 -DE/DX = -0.0012 ! ! D3 D(6,1,2,3) -46.9002 -DE/DX = 0.0012 ! ! D4 D(6,1,2,9) -177.3728 -DE/DX = -0.0012 ! ! D5 D(7,1,2,3) 73.5031 -DE/DX = 0.0012 ! ! D6 D(7,1,2,9) -56.9695 -DE/DX = -0.0012 ! ! D7 D(1,2,3,4) -114.0001 -DE/DX = -0.0162 ! ! D8 D(1,2,3,8) 60.3406 -DE/DX = -0.0027 ! ! D9 D(9,2,3,4) 15.2913 -DE/DX = -0.0108 ! ! D10 D(9,2,3,8) -170.3681 -DE/DX = 0.0027 ! ! D11 D(1,2,9,10) -61.6078 -DE/DX = 0.0012 ! ! D12 D(1,2,9,11) 59.0319 -DE/DX = 0.0012 ! ! D13 D(1,2,9,12) 179.3345 -DE/DX = 0.0012 ! ! D14 D(3,2,9,10) 168.2166 -DE/DX = -0.0012 ! ! D15 D(3,2,9,11) -71.1437 -DE/DX = -0.0012 ! ! D16 D(3,2,9,12) 49.1589 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01570951 RMS(Int)= 0.00988325 Iteration 2 RMS(Cart)= 0.00028331 RMS(Int)= 0.00987897 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00987897 Iteration 1 RMS(Cart)= 0.00632817 RMS(Int)= 0.00395622 Iteration 2 RMS(Cart)= 0.00254278 RMS(Int)= 0.00440508 Iteration 3 RMS(Cart)= 0.00101980 RMS(Int)= 0.00479786 Iteration 4 RMS(Cart)= 0.00040870 RMS(Int)= 0.00498060 Iteration 5 RMS(Cart)= 0.00016375 RMS(Int)= 0.00505733 Iteration 6 RMS(Cart)= 0.00006560 RMS(Int)= 0.00508860 Iteration 7 RMS(Cart)= 0.00002628 RMS(Int)= 0.00510121 Iteration 8 RMS(Cart)= 0.00001053 RMS(Int)= 0.00510627 Iteration 9 RMS(Cart)= 0.00000422 RMS(Int)= 0.00510830 Iteration 10 RMS(Cart)= 0.00000169 RMS(Int)= 0.00510912 Iteration 11 RMS(Cart)= 0.00000068 RMS(Int)= 0.00510944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129137 -0.243099 0.076348 2 7 0 0.112423 0.409720 1.366930 3 6 0 1.187308 -0.123772 2.072697 4 8 0 1.108431 -0.803484 3.069589 5 1 0 -0.809620 0.365113 -0.520744 6 1 0 0.808484 -0.346042 -0.473544 7 1 0 -0.566365 -1.239929 0.212864 8 1 0 2.137540 -0.017713 1.519014 9 6 0 -1.137628 0.478757 2.130978 10 1 0 -1.850730 1.086237 1.572096 11 1 0 -1.572571 -0.511549 2.308747 12 1 0 -0.948821 0.945759 3.095448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466331 0.000000 3 C 2.394301 1.392156 0.000000 4 O 3.287111 2.315803 1.209142 0.000000 5 H 1.090641 2.101302 3.309482 4.234977 0.000000 6 H 1.091839 2.107848 2.583845 3.585110 1.768115 7 H 1.097030 2.124609 2.789293 3.340105 1.781436 8 H 2.696278 2.075314 1.104877 2.020095 3.604570 9 C 2.399924 1.466684 2.402450 2.751347 2.674347 10 H 2.639750 2.086561 3.308232 3.817088 2.446203 11 H 2.671923 2.138916 2.796967 2.802120 3.058865 12 H 3.346674 2.097939 2.598647 2.700520 3.665156 6 7 8 9 10 6 H 0.000000 7 H 1.777751 0.000000 8 H 2.417536 3.242059 0.000000 9 C 3.354277 2.638065 3.368636 0.000000 10 H 3.647943 2.984653 4.138578 1.090823 0.000000 11 H 3.665782 2.436333 3.825242 1.096122 1.781277 12 H 4.182651 3.637691 3.597089 1.088090 1.775887 11 12 11 H 0.000000 12 H 1.769663 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2692499 4.4753219 3.2981451 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.8876142863 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.17D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.003811 0.024858 -0.005287 Rot= 0.999988 -0.004571 -0.000373 0.001968 Ang= -0.57 deg. 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) = -248.576175008 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010146658 0.006609742 -0.006111795 2 7 -0.013747179 0.000050819 0.009443511 3 6 -0.000235548 -0.025513563 -0.019293765 4 8 0.001955042 0.015242172 0.010553936 5 1 0.000105091 0.000114293 0.000204927 6 1 -0.000018910 -0.000190411 -0.000485020 7 1 0.000204851 -0.000092442 0.000307958 8 1 0.000862226 0.002771898 0.001877100 9 6 0.000995357 0.000777430 0.003020549 10 1 0.000130211 0.000056739 0.000143754 11 1 0.000025209 -0.000028360 0.000006838 12 1 -0.000423009 0.000201682 0.000332007 ------------------------------------------------------------------- Cartesian Forces: Max 0.025513563 RMS 0.007181125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021594520 RMS 0.004339198 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00407 0.01828 0.04734 0.06205 Eigenvalues --- 0.06457 0.06820 0.07438 0.12347 0.13298 Eigenvalues --- 0.14627 0.15134 0.16252 0.16709 0.18123 Eigenvalues --- 0.18903 0.20321 0.25694 0.31935 0.32086 Eigenvalues --- 0.33455 0.33960 0.34070 0.34443 0.35413 Eigenvalues --- 0.36010 0.37008 0.41876 0.860341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.18467811D-04 EMin= 2.68499554D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02269765 RMS(Int)= 0.00062481 Iteration 2 RMS(Cart)= 0.00065841 RMS(Int)= 0.00023142 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00023142 Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00002327 Iteration 2 RMS(Cart)= 0.00001506 RMS(Int)= 0.00002591 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00002820 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.00002926 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00002970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77096 0.00077 0.00000 0.00408 0.00408 2.77504 R2 2.06101 -0.00011 0.00000 -0.00023 -0.00023 2.06078 R3 2.06328 0.00025 0.00000 0.00026 0.00026 2.06354 R4 2.07309 0.00004 0.00000 0.00025 0.00025 2.07334 R5 2.63079 0.00139 0.00000 0.01057 0.01057 2.64136 R6 2.77163 0.00125 0.00000 0.00371 0.00371 2.77534 R7 2.28495 0.00001 0.00000 -0.00241 -0.00241 2.28254 R8 2.08792 0.00007 0.00000 0.00006 0.00006 2.08797 R9 2.06136 -0.00013 0.00000 -0.00002 -0.00002 2.06134 R10 2.07137 0.00002 0.00000 -0.00045 -0.00045 2.07092 R11 2.05619 0.00031 0.00000 0.00056 0.00056 2.05676 A1 1.91385 -0.00034 0.00000 -0.00257 -0.00257 1.91127 A2 1.92174 0.00080 0.00000 0.00075 0.00075 1.92249 A3 1.93979 -0.00051 0.00000 0.00040 0.00040 1.94018 A4 1.88878 -0.00014 0.00000 -0.00018 -0.00018 1.88860 A5 1.90306 0.00035 0.00000 0.00127 0.00127 1.90433 A6 1.89575 -0.00015 0.00000 0.00035 0.00035 1.89610 A7 1.98535 -0.00367 0.00000 -0.02413 -0.02405 1.96130 A8 1.91670 0.01042 0.00000 0.02129 0.02097 1.93767 A9 1.99545 -0.00315 0.00000 -0.01594 -0.01585 1.97960 A10 2.19324 0.00265 0.00000 0.00551 0.00467 2.19791 A11 1.95325 0.00099 0.00000 0.00435 0.00351 1.95676 A12 2.12143 -0.00021 0.00000 0.00250 0.00165 2.12308 A13 1.89282 -0.00011 0.00000 -0.00174 -0.00174 1.89108 A14 1.96076 -0.00013 0.00000 0.00246 0.00245 1.96321 A15 1.91141 0.00070 0.00000 0.00054 0.00053 1.91194 A16 1.90375 0.00006 0.00000 0.00030 0.00030 1.90405 A17 1.90557 -0.00033 0.00000 -0.00299 -0.00300 1.90257 A18 1.88900 -0.00019 0.00000 0.00128 0.00128 1.89028 D1 -2.90280 0.00070 0.00000 -0.02805 -0.02813 -2.93093 D2 1.11890 -0.00098 0.00000 -0.00461 -0.00453 1.11437 D3 -0.82643 0.00080 0.00000 -0.02940 -0.02948 -0.85591 D4 -3.08792 -0.00088 0.00000 -0.00596 -0.00588 -3.09379 D5 1.27501 0.00081 0.00000 -0.02819 -0.02828 1.24673 D6 -0.98648 -0.00086 0.00000 -0.00476 -0.00468 -0.99115 D7 -1.88496 -0.02159 0.00000 0.00000 -0.00000 -1.88496 D8 1.07100 -0.00100 0.00000 0.07465 0.07453 1.14553 D9 0.33625 -0.01297 0.00000 -0.00590 -0.00558 0.33067 D10 -2.99099 0.00763 0.00000 0.06875 0.06895 -2.92203 D11 -1.08332 0.00074 0.00000 -0.00859 -0.00866 -1.09199 D12 1.02224 0.00065 0.00000 -0.00783 -0.00792 1.01432 D13 3.12188 0.00080 0.00000 -0.00425 -0.00433 3.11756 D14 2.94386 -0.00073 0.00000 0.01929 0.01937 2.96323 D15 -1.23377 -0.00081 0.00000 0.02004 0.02012 -1.21365 D16 0.86588 -0.00066 0.00000 0.02363 0.02371 0.88959 Item Value Threshold Converged? Maximum Force 0.004049 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.055505 0.001800 NO RMS Displacement 0.022778 0.001200 NO Predicted change in Energy=-4.090624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124792 -0.249035 0.067013 2 7 0 0.104099 0.415041 1.356615 3 6 0 1.174128 -0.144464 2.060672 4 8 0 1.089700 -0.827853 3.053042 5 1 0 -0.814561 0.346548 -0.531931 6 1 0 0.814774 -0.338051 -0.482263 7 1 0 -0.545344 -1.252627 0.207380 8 1 0 2.138601 0.011659 1.544690 9 6 0 -1.136272 0.486756 2.139721 10 1 0 -1.855937 1.093337 1.588344 11 1 0 -1.570506 -0.501575 2.328406 12 1 0 -0.934575 0.960262 3.098731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468490 0.000000 3 C 2.381766 1.397750 0.000000 4 O 3.275117 2.322511 1.207868 0.000000 5 H 1.090520 2.101246 3.304175 4.225809 0.000000 6 H 1.091976 2.110374 2.575486 3.579647 1.768014 7 H 1.097162 2.126884 2.760308 3.309320 1.782251 8 H 2.715592 2.082615 1.104907 2.019926 3.625696 9 C 2.420867 1.468645 2.396379 2.741770 2.694602 10 H 2.667072 2.086989 3.307044 3.809604 2.477443 11 H 2.695879 2.142164 2.780688 2.776374 3.077709 12 H 3.362954 2.100257 2.597039 2.701320 3.684122 6 7 8 9 10 6 H 0.000000 7 H 1.778195 0.000000 8 H 2.446090 3.254287 0.000000 9 C 3.370709 2.666194 3.362227 0.000000 10 H 3.670011 3.021301 4.138631 1.090813 0.000000 11 H 3.690008 2.472608 3.825585 1.095883 1.781265 12 H 4.191581 3.661733 3.572016 1.088388 1.774227 11 12 11 H 0.000000 12 H 1.770530 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1616097 4.5065576 3.3060140 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.7851338026 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.17D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.008153 0.003881 -0.010973 Rot= 0.999992 -0.002004 0.000200 0.003416 Ang= -0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.576583681 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006825932 0.007030241 -0.004778855 2 7 -0.009529260 -0.003575598 0.011226036 3 6 0.001793479 -0.016154110 -0.014998112 4 8 0.000831028 0.012527559 0.008627830 5 1 0.000018113 0.000029876 0.000004280 6 1 0.000009385 0.000007450 -0.000023948 7 1 0.000019165 -0.000002222 0.000006680 8 1 0.000017837 0.000042307 0.000078280 9 6 -0.000000173 0.000202758 -0.000141956 10 1 -0.000004295 -0.000013557 -0.000012933 11 1 -0.000018323 -0.000062808 0.000009179 12 1 0.000037111 -0.000031896 0.000003520 ------------------------------------------------------------------- Cartesian Forces: Max 0.016154110 RMS 0.005451133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016937307 RMS 0.003255735 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.09D-04 DEPred=-4.09D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D+00 3.7781D-01 Trust test= 9.99D-01 RLast= 1.26D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00408 0.01819 0.04651 0.06201 Eigenvalues --- 0.06458 0.06821 0.07441 0.12345 0.13288 Eigenvalues --- 0.14614 0.15120 0.16275 0.16713 0.18120 Eigenvalues --- 0.18888 0.20294 0.25729 0.31933 0.32105 Eigenvalues --- 0.33466 0.33960 0.34070 0.34438 0.35405 Eigenvalues --- 0.36035 0.37030 0.41800 0.860341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39620502D-06 EMin= 2.68733698D-03 Quartic linear search produced a step of 0.01621. Iteration 1 RMS(Cart)= 0.00178142 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77504 -0.00006 0.00007 -0.00033 -0.00027 2.77478 R2 2.06078 0.00000 -0.00000 0.00003 0.00003 2.06081 R3 2.06354 0.00002 0.00000 0.00008 0.00008 2.06362 R4 2.07334 -0.00000 0.00000 -0.00001 -0.00000 2.07333 R5 2.64136 0.00029 0.00017 0.00053 0.00070 2.64207 R6 2.77534 -0.00008 0.00006 -0.00050 -0.00044 2.77489 R7 2.28254 -0.00006 -0.00004 -0.00010 -0.00014 2.28240 R8 2.08797 -0.00001 0.00000 -0.00009 -0.00009 2.08788 R9 2.06134 0.00000 -0.00000 0.00002 0.00002 2.06136 R10 2.07092 0.00006 -0.00001 0.00022 0.00021 2.07113 R11 2.05676 -0.00000 0.00001 0.00002 0.00003 2.05679 A1 1.91127 -0.00004 -0.00004 -0.00022 -0.00026 1.91101 A2 1.92249 0.00002 0.00001 0.00015 0.00016 1.92265 A3 1.94018 -0.00000 0.00001 0.00009 0.00010 1.94028 A4 1.88860 -0.00001 -0.00000 -0.00024 -0.00024 1.88837 A5 1.90433 0.00003 0.00002 0.00019 0.00021 1.90454 A6 1.89610 -0.00000 0.00001 0.00001 0.00002 1.89612 A7 1.96130 -0.00095 -0.00039 0.00062 0.00023 1.96153 A8 1.93767 0.00526 0.00034 0.00006 0.00039 1.93807 A9 1.97960 -0.00078 -0.00026 0.00150 0.00124 1.98084 A10 2.19791 0.00043 0.00008 -0.00026 -0.00020 2.19771 A11 1.95676 0.00052 0.00006 0.00028 0.00032 1.95707 A12 2.12308 0.00043 0.00003 0.00008 0.00009 2.12317 A13 1.89108 0.00001 -0.00003 0.00012 0.00009 1.89116 A14 1.96321 -0.00001 0.00004 0.00006 0.00009 1.96331 A15 1.91194 -0.00005 0.00001 -0.00023 -0.00022 1.91172 A16 1.90405 0.00000 0.00000 -0.00004 -0.00004 1.90401 A17 1.90257 0.00004 -0.00005 0.00031 0.00026 1.90284 A18 1.89028 0.00001 0.00002 -0.00020 -0.00017 1.89010 D1 -2.93093 0.00126 -0.00046 -0.00042 -0.00088 -2.93181 D2 1.11437 -0.00124 -0.00007 -0.00300 -0.00307 1.11130 D3 -0.85591 0.00124 -0.00048 -0.00075 -0.00123 -0.85714 D4 -3.09379 -0.00127 -0.00010 -0.00333 -0.00342 -3.09722 D5 1.24673 0.00125 -0.00046 -0.00058 -0.00104 1.24570 D6 -0.99115 -0.00126 -0.00008 -0.00315 -0.00322 -0.99438 D7 -1.88496 -0.01694 -0.00000 0.00000 0.00000 -1.88496 D8 1.14553 -0.00283 0.00121 0.00097 0.00217 1.14770 D9 0.33067 -0.01117 -0.00009 0.00187 0.00178 0.33245 D10 -2.92203 0.00293 0.00112 0.00283 0.00395 -2.91808 D11 -1.09199 0.00125 -0.00014 -0.00088 -0.00102 -1.09301 D12 1.01432 0.00125 -0.00013 -0.00082 -0.00095 1.01337 D13 3.11756 0.00122 -0.00007 -0.00119 -0.00126 3.11629 D14 2.96323 -0.00124 0.00031 -0.00300 -0.00268 2.96055 D15 -1.21365 -0.00124 0.00033 -0.00294 -0.00261 -1.21626 D16 0.88959 -0.00127 0.00038 -0.00331 -0.00292 0.88666 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.004443 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-5.778438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125014 -0.249789 0.067123 2 7 0 0.103775 0.413855 1.356804 3 6 0 1.174656 -0.145115 2.060727 4 8 0 1.090709 -0.828778 3.052856 5 1 0 -0.816116 0.345294 -0.530809 6 1 0 0.814187 -0.336868 -0.483173 7 1 0 -0.543827 -1.254157 0.207132 8 1 0 2.139317 0.013669 1.546014 9 6 0 -1.136562 0.487269 2.139367 10 1 0 -1.854921 1.095688 1.588294 11 1 0 -1.572846 -0.500451 2.327176 12 1 0 -0.934044 0.959382 3.098909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468348 0.000000 3 C 2.382133 1.398121 0.000000 4 O 3.275334 2.322664 1.207792 0.000000 5 H 1.090536 2.100948 3.304502 4.225764 0.000000 6 H 1.092019 2.110400 2.576457 3.580773 1.767909 7 H 1.097161 2.126828 2.760249 3.309200 1.782398 8 H 2.717301 2.083119 1.104858 2.019868 3.627362 9 C 2.420884 1.468410 2.397462 2.743570 2.693080 10 H 2.667742 2.086857 3.307737 3.811201 2.476450 11 H 2.695717 2.142110 2.783169 2.780097 3.075062 12 H 3.362790 2.099904 2.596989 2.701715 3.683187 6 7 8 9 10 6 H 0.000000 7 H 1.778241 0.000000 8 H 2.448765 3.255650 0.000000 9 C 3.370806 2.667851 3.362699 0.000000 10 H 3.669786 3.024624 4.138417 1.090823 0.000000 11 H 3.690901 2.474175 3.828144 1.095996 1.781340 12 H 4.191406 3.662568 3.570911 1.088406 1.774416 11 12 11 H 0.000000 12 H 1.770523 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1602996 4.5045352 3.3046618 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.7672567694 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.17D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000191 -0.000924 -0.000016 Rot= 1.000000 0.000016 -0.000071 0.000050 Ang= 0.01 deg. 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) = -248.576584247 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006831124 0.007036175 -0.004805276 2 7 -0.009207838 -0.003532133 0.011120653 3 6 0.001539960 -0.015869095 -0.014919628 4 8 0.000807128 0.012425947 0.008644362 5 1 0.000009080 0.000001849 -0.000004983 6 1 0.000003883 -0.000003986 0.000005545 7 1 -0.000007497 -0.000001613 -0.000008635 8 1 -0.000005406 -0.000026968 -0.000012868 9 6 0.000035632 0.000017782 -0.000011077 10 1 0.000005170 -0.000013598 -0.000006598 11 1 -0.000017017 -0.000017266 0.000001565 12 1 0.000005781 -0.000017094 -0.000003061 ------------------------------------------------------------------- Cartesian Forces: Max 0.015869095 RMS 0.005392308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016852559 RMS 0.003239086 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 43 out of 61 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 DE= -5.66D-07 DEPred=-5.78D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 9.36D-03 DXMaxT set to 3.00D+00 ITU= 0 1 0 Eigenvalues --- 0.00269 0.00407 0.01924 0.04531 0.06188 Eigenvalues --- 0.06461 0.06800 0.07426 0.12374 0.13275 Eigenvalues --- 0.14602 0.15122 0.16467 0.16773 0.18086 Eigenvalues --- 0.19112 0.20286 0.25606 0.31692 0.32043 Eigenvalues --- 0.33306 0.33941 0.34083 0.34357 0.35288 Eigenvalues --- 0.35832 0.36849 0.41827 0.860501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.32898430D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84171 0.15829 Iteration 1 RMS(Cart)= 0.00094467 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77478 -0.00002 0.00004 -0.00013 -0.00009 2.77468 R2 2.06081 -0.00000 -0.00000 0.00002 0.00002 2.06083 R3 2.06362 0.00000 -0.00001 0.00001 -0.00000 2.06362 R4 2.07333 0.00000 0.00000 0.00001 0.00001 2.07334 R5 2.64207 0.00002 -0.00011 0.00011 -0.00000 2.64206 R6 2.77489 -0.00004 0.00007 -0.00017 -0.00010 2.77479 R7 2.28240 0.00001 0.00002 -0.00000 0.00002 2.28242 R8 2.08788 -0.00000 0.00001 -0.00002 -0.00001 2.08787 R9 2.06136 -0.00001 -0.00000 -0.00001 -0.00001 2.06135 R10 2.07113 0.00002 -0.00003 0.00010 0.00007 2.07120 R11 2.05679 -0.00001 -0.00001 -0.00003 -0.00003 2.05675 A1 1.91101 0.00000 0.00004 0.00009 0.00013 1.91114 A2 1.92265 -0.00001 -0.00003 0.00000 -0.00002 1.92263 A3 1.94028 0.00001 -0.00002 -0.00001 -0.00002 1.94026 A4 1.88837 -0.00000 0.00004 -0.00005 -0.00001 1.88836 A5 1.90454 -0.00001 -0.00003 0.00001 -0.00002 1.90452 A6 1.89612 -0.00000 -0.00000 -0.00005 -0.00005 1.89607 A7 1.96153 -0.00090 -0.00004 0.00018 0.00014 1.96167 A8 1.93807 0.00529 -0.00006 0.00001 -0.00006 1.93801 A9 1.98084 -0.00094 -0.00020 0.00019 -0.00000 1.98083 A10 2.19771 0.00044 0.00003 -0.00001 0.00002 2.19772 A11 1.95707 0.00045 -0.00005 0.00002 -0.00003 1.95704 A12 2.12317 0.00045 -0.00001 -0.00004 -0.00005 2.12312 A13 1.89116 -0.00001 -0.00001 0.00002 0.00000 1.89117 A14 1.96331 0.00001 -0.00002 -0.00001 -0.00002 1.96328 A15 1.91172 -0.00001 0.00004 -0.00003 0.00001 1.91172 A16 1.90401 -0.00001 0.00001 -0.00012 -0.00012 1.90389 A17 1.90284 0.00002 -0.00004 0.00021 0.00016 1.90300 A18 1.89010 -0.00000 0.00003 -0.00006 -0.00003 1.89008 D1 -2.93181 0.00120 0.00014 0.00169 0.00182 -2.92999 D2 1.11130 -0.00118 0.00049 0.00127 0.00176 1.11306 D3 -0.85714 0.00120 0.00020 0.00168 0.00188 -0.85527 D4 -3.09722 -0.00119 0.00054 0.00127 0.00181 -3.09540 D5 1.24570 0.00120 0.00016 0.00162 0.00178 1.24748 D6 -0.99438 -0.00119 0.00051 0.00121 0.00172 -0.99266 D7 -1.88496 -0.01685 -0.00000 0.00000 -0.00000 -1.88496 D8 1.14770 -0.00292 -0.00034 -0.00033 -0.00067 1.14703 D9 0.33245 -0.01112 -0.00028 0.00031 0.00004 0.33249 D10 -2.91808 0.00281 -0.00063 0.00000 -0.00063 -2.91870 D11 -1.09301 0.00124 0.00016 -0.00105 -0.00089 -1.09390 D12 1.01337 0.00124 0.00015 -0.00120 -0.00105 1.01232 D13 3.11629 0.00124 0.00020 -0.00130 -0.00110 3.11519 D14 2.96055 -0.00124 0.00042 -0.00146 -0.00104 2.95951 D15 -1.21626 -0.00125 0.00041 -0.00161 -0.00120 -1.21746 D16 0.88666 -0.00125 0.00046 -0.00170 -0.00124 0.88542 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002738 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-8.620284D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125104 -0.249827 0.067201 2 7 0 0.103647 0.413955 1.356763 3 6 0 1.174798 -0.144475 2.060705 4 8 0 1.091208 -0.828029 3.052952 5 1 0 -0.815052 0.345829 -0.531511 6 1 0 0.814376 -0.338317 -0.482390 7 1 0 -0.545238 -1.253634 0.207302 8 1 0 2.139260 0.014050 1.545549 9 6 0 -1.136609 0.487030 2.139387 10 1 0 -1.854882 1.095948 1.588762 11 1 0 -1.573133 -0.500777 2.326381 12 1 0 -0.933955 0.958247 3.099320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468300 0.000000 3 C 2.382205 1.398120 0.000000 4 O 3.275430 2.322683 1.207803 0.000000 5 H 1.090546 2.101007 3.304464 4.226127 0.000000 6 H 1.092018 2.110340 2.575812 3.579818 1.767910 7 H 1.097165 2.126774 2.761133 3.310109 1.782394 8 H 2.717073 2.083095 1.104854 2.019846 3.626598 9 C 2.420754 1.468358 2.397413 2.743565 2.693887 10 H 2.668031 2.086810 3.307619 3.811167 2.477798 11 H 2.695117 2.142075 2.783641 2.780955 3.075545 12 H 3.362652 2.099852 2.596451 2.700781 3.684037 6 7 8 9 10 6 H 0.000000 7 H 1.778210 0.000000 8 H 2.447859 3.256448 0.000000 9 C 3.370646 2.666942 3.362688 0.000000 10 H 3.670385 3.023927 4.138302 1.090819 0.000000 11 H 3.689957 2.472621 3.828395 1.096031 1.781291 12 H 4.191227 3.661596 3.570765 1.088387 1.774501 11 12 11 H 0.000000 12 H 1.770519 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1611890 4.5043597 3.3046366 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.7687825207 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.17D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000133 -0.000077 0.000044 Rot= 1.000000 0.000059 -0.000037 -0.000112 Ang= 0.02 deg. 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) = -248.576584328 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006841458 0.007036503 -0.004832938 2 7 -0.009185792 -0.003534911 0.011152780 3 6 0.001527367 -0.015956799 -0.014965678 4 8 0.000805636 0.012459049 0.008651555 5 1 0.000002805 0.000000092 -0.000000200 6 1 0.000001539 0.000002253 -0.000000119 7 1 0.000003291 -0.000001612 -0.000001874 8 1 -0.000000076 -0.000000083 0.000000930 9 6 0.000009098 0.000006406 -0.000006553 10 1 -0.000000283 -0.000003713 -0.000001904 11 1 -0.000002748 -0.000004170 0.000003772 12 1 -0.000002294 -0.000003015 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.015956799 RMS 0.005407260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016888780 RMS 0.003246062 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 43 out of 61 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= -8.11D-08 DEPred=-8.62D-08 R= 9.41D-01 Trust test= 9.41D-01 RLast= 5.24D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00286 0.00447 0.01936 0.04497 0.06151 Eigenvalues --- 0.06481 0.06762 0.07393 0.12377 0.13228 Eigenvalues --- 0.14577 0.15101 0.16500 0.16816 0.18036 Eigenvalues --- 0.19115 0.20287 0.25133 0.31441 0.32016 Eigenvalues --- 0.33109 0.33913 0.34043 0.34308 0.35200 Eigenvalues --- 0.35726 0.36680 0.41804 0.860471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.75444664D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85135 0.10151 0.04714 Iteration 1 RMS(Cart)= 0.00016163 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77468 -0.00000 0.00003 -0.00003 -0.00000 2.77468 R2 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R3 2.06362 0.00000 -0.00000 0.00001 0.00000 2.06362 R4 2.07334 0.00000 -0.00000 0.00000 0.00000 2.07334 R5 2.64206 0.00001 -0.00003 0.00006 0.00002 2.64209 R6 2.77479 -0.00001 0.00004 -0.00006 -0.00002 2.77477 R7 2.28242 0.00000 0.00000 -0.00000 -0.00000 2.28242 R8 2.08787 -0.00000 0.00001 -0.00001 -0.00000 2.08787 R9 2.06135 -0.00000 0.00000 -0.00001 -0.00001 2.06134 R10 2.07120 0.00000 -0.00002 0.00003 0.00001 2.07121 R11 2.05675 -0.00000 0.00000 -0.00000 0.00000 2.05676 A1 1.91114 -0.00000 -0.00001 -0.00000 -0.00001 1.91113 A2 1.92263 -0.00000 -0.00000 -0.00001 -0.00001 1.92261 A3 1.94026 0.00000 -0.00000 0.00004 0.00004 1.94030 A4 1.88836 -0.00000 0.00001 -0.00004 -0.00002 1.88833 A5 1.90452 0.00000 -0.00001 0.00002 0.00002 1.90454 A6 1.89607 -0.00000 0.00001 -0.00001 -0.00001 1.89606 A7 1.96167 -0.00092 -0.00003 0.00004 0.00000 1.96167 A8 1.93801 0.00530 -0.00001 0.00002 0.00001 1.93802 A9 1.98083 -0.00093 -0.00006 0.00003 -0.00003 1.98081 A10 2.19772 0.00044 0.00001 -0.00004 -0.00003 2.19769 A11 1.95704 0.00045 -0.00001 0.00003 0.00002 1.95706 A12 2.12312 0.00046 0.00000 0.00001 0.00001 2.12313 A13 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A14 1.96328 0.00000 -0.00000 0.00002 0.00002 1.96330 A15 1.91172 0.00000 0.00001 0.00000 0.00001 1.91174 A16 1.90389 -0.00000 0.00002 -0.00002 -0.00000 1.90389 A17 1.90300 0.00000 -0.00004 0.00005 0.00001 1.90301 A18 1.89008 -0.00000 0.00001 -0.00005 -0.00004 1.89004 D1 -2.92999 0.00120 -0.00023 0.00011 -0.00012 -2.93011 D2 1.11306 -0.00120 -0.00012 0.00002 -0.00010 1.11297 D3 -0.85527 0.00119 -0.00022 0.00006 -0.00016 -0.85543 D4 -3.09540 -0.00120 -0.00011 -0.00003 -0.00014 -3.09554 D5 1.24748 0.00119 -0.00022 0.00006 -0.00016 1.24732 D6 -0.99266 -0.00120 -0.00010 -0.00003 -0.00013 -0.99279 D7 -1.88496 -0.01689 -0.00000 0.00000 -0.00000 -1.88496 D8 1.14703 -0.00290 -0.00000 -0.00003 -0.00003 1.14701 D9 0.33249 -0.01114 -0.00009 0.00007 -0.00001 0.33249 D10 -2.91870 0.00285 -0.00009 0.00006 -0.00003 -2.91874 D11 -1.09390 0.00124 0.00018 0.00013 0.00031 -1.09359 D12 1.01232 0.00124 0.00020 0.00012 0.00032 1.01263 D13 3.11519 0.00124 0.00022 0.00007 0.00029 3.11548 D14 2.95951 -0.00124 0.00028 0.00003 0.00032 2.95983 D15 -1.21746 -0.00124 0.00030 0.00002 0.00033 -1.21713 D16 0.88542 -0.00124 0.00032 -0.00003 0.00030 0.88572 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-2.194837D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4683 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.092 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3981 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4684 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2078 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.096 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.5004 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.1584 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1687 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.1948 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.121 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.6366 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3953 -DE/DX = -0.0009 ! ! A8 A(1,2,9) 111.0398 -DE/DX = 0.0053 ! ! A9 A(3,2,9) 113.4933 -DE/DX = -0.0009 ! ! A10 A(2,3,4) 125.9202 -DE/DX = 0.0004 ! ! A11 A(2,3,8) 112.1304 -DE/DX = 0.0005 ! ! A12 A(4,3,8) 121.6459 -DE/DX = 0.0005 ! ! A13 A(2,9,10) 108.3559 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.4879 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.5338 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0849 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.034 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2934 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -167.8758 -DE/DX = 0.0012 ! ! D2 D(5,1,2,9) 63.7738 -DE/DX = -0.0012 ! ! D3 D(6,1,2,3) -49.0031 -DE/DX = 0.0012 ! ! D4 D(6,1,2,9) -177.3535 -DE/DX = -0.0012 ! ! D5 D(7,1,2,3) 71.4752 -DE/DX = 0.0012 ! ! D6 D(7,1,2,9) -56.8752 -DE/DX = -0.0012 ! ! D7 D(1,2,3,4) -108.0001 -DE/DX = -0.0169 ! ! D8 D(1,2,3,8) 65.7201 -DE/DX = -0.0029 ! ! D9 D(9,2,3,4) 19.0504 -DE/DX = -0.0111 ! ! D10 D(9,2,3,8) -167.2294 -DE/DX = 0.0029 ! ! D11 D(1,2,9,10) -62.6759 -DE/DX = 0.0012 ! ! D12 D(1,2,9,11) 58.0014 -DE/DX = 0.0012 ! ! D13 D(1,2,9,12) 178.4875 -DE/DX = 0.0012 ! ! D14 D(3,2,9,10) 169.5676 -DE/DX = -0.0012 ! ! D15 D(3,2,9,11) -69.7551 -DE/DX = -0.0012 ! ! D16 D(3,2,9,12) 50.7309 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01599989 RMS(Int)= 0.00985783 Iteration 2 RMS(Cart)= 0.00028059 RMS(Int)= 0.00985352 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00985352 Iteration 1 RMS(Cart)= 0.00641360 RMS(Int)= 0.00392648 Iteration 2 RMS(Cart)= 0.00256452 RMS(Int)= 0.00437131 Iteration 3 RMS(Cart)= 0.00102356 RMS(Int)= 0.00475847 Iteration 4 RMS(Cart)= 0.00040824 RMS(Int)= 0.00493764 Iteration 5 RMS(Cart)= 0.00016278 RMS(Int)= 0.00501248 Iteration 6 RMS(Cart)= 0.00006490 RMS(Int)= 0.00504283 Iteration 7 RMS(Cart)= 0.00002587 RMS(Int)= 0.00505501 Iteration 8 RMS(Cart)= 0.00001032 RMS(Int)= 0.00505988 Iteration 9 RMS(Cart)= 0.00000411 RMS(Int)= 0.00506182 Iteration 10 RMS(Cart)= 0.00000164 RMS(Int)= 0.00506260 Iteration 11 RMS(Cart)= 0.00000065 RMS(Int)= 0.00506290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130579 -0.248427 0.084108 2 7 0 0.117478 0.430607 1.362125 3 6 0 1.186284 -0.126316 2.070832 4 8 0 1.092599 -0.873900 3.015064 5 1 0 -0.823922 0.343714 -0.514166 6 1 0 0.801776 -0.349873 -0.475313 7 1 0 -0.555115 -1.247713 0.242201 8 1 0 2.150206 0.031242 1.554373 9 6 0 -1.134486 0.489760 2.127090 10 1 0 -1.851046 1.092182 1.567163 11 1 0 -1.563510 -0.502755 2.306426 12 1 0 -0.950369 0.961479 3.090518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468314 0.000000 3 C 2.386653 1.398133 0.000000 4 O 3.236956 2.320519 1.207987 0.000000 5 H 1.090544 2.101012 3.308182 4.196558 0.000000 6 H 1.092030 2.110353 2.584700 3.541456 1.767899 7 H 1.097177 2.126822 2.762950 3.247071 1.782411 8 H 2.727980 2.080489 1.104853 2.017779 3.636197 9 C 2.393016 1.468361 2.401809 2.758255 2.663459 10 H 2.637554 2.086817 3.311161 3.824518 2.438672 11 H 2.656440 2.142100 2.785422 2.773956 3.036321 12 H 3.342818 2.099873 2.605445 2.747367 3.659423 6 7 8 9 10 6 H 0.000000 7 H 1.778229 0.000000 8 H 2.466401 3.267458 0.000000 9 C 3.350611 2.628172 3.365627 0.000000 10 H 3.645366 2.984974 4.139537 1.090820 0.000000 11 H 3.654589 2.415129 3.826542 1.096043 1.781295 12 H 4.183875 3.626247 3.583106 1.088399 1.774517 11 12 11 H 0.000000 12 H 1.770515 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1582749 4.5074570 3.3447287 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.9745990774 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.13D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.003219 0.025222 -0.005811 Rot= 0.999988 -0.004625 -0.000567 0.001735 Ang= -0.57 deg. 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) = -248.573178108 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010568948 0.006399013 -0.006456570 2 7 -0.014640012 0.000071971 0.010326582 3 6 0.001091524 -0.025152267 -0.021582574 4 8 0.001228346 0.014867604 0.011873137 5 1 0.000119113 0.000137527 0.000232345 6 1 -0.000035652 -0.000194465 -0.000485940 7 1 0.000216151 -0.000085968 0.000279744 8 1 0.000791843 0.002725658 0.002146025 9 6 0.000940614 0.000988004 0.003164265 10 1 0.000122327 0.000046210 0.000158848 11 1 0.000028809 -0.000026239 0.000006297 12 1 -0.000432013 0.000222952 0.000337841 ------------------------------------------------------------------- Cartesian Forces: Max 0.025152267 RMS 0.007460817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022255639 RMS 0.004467258 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.00447 0.01942 0.04547 0.06151 Eigenvalues --- 0.06482 0.06760 0.07393 0.12371 0.13218 Eigenvalues --- 0.14577 0.15076 0.16370 0.16800 0.17997 Eigenvalues --- 0.19101 0.20262 0.25133 0.31445 0.32018 Eigenvalues --- 0.33097 0.33913 0.34043 0.34308 0.35199 Eigenvalues --- 0.35726 0.36642 0.41816 0.860461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.89932720D-04 EMin= 2.85949669D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02392725 RMS(Int)= 0.00073456 Iteration 2 RMS(Cart)= 0.00073785 RMS(Int)= 0.00025565 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00025565 Iteration 1 RMS(Cart)= 0.00003716 RMS(Int)= 0.00002242 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00002495 Iteration 3 RMS(Cart)= 0.00000584 RMS(Int)= 0.00002715 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00002815 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00002857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77471 0.00087 0.00000 0.00413 0.00413 2.77884 R2 2.06083 -0.00013 0.00000 -0.00009 -0.00009 2.06074 R3 2.06364 0.00024 0.00000 0.00022 0.00022 2.06386 R4 2.07336 0.00004 0.00000 0.00019 0.00019 2.07355 R5 2.64209 0.00156 0.00000 0.01129 0.01129 2.65337 R6 2.77480 0.00140 0.00000 0.00420 0.00420 2.77900 R7 2.28276 -0.00002 0.00000 -0.00258 -0.00258 2.28018 R8 2.08787 0.00008 0.00000 0.00008 0.00008 2.08795 R9 2.06135 -0.00014 0.00000 0.00015 0.00015 2.06150 R10 2.07122 0.00001 0.00000 -0.00068 -0.00068 2.07054 R11 2.05678 0.00032 0.00000 0.00055 0.00055 2.05732 A1 1.91113 -0.00041 0.00000 -0.00281 -0.00281 1.90832 A2 1.92262 0.00081 0.00000 0.00109 0.00109 1.92370 A3 1.94030 -0.00046 0.00000 -0.00005 -0.00005 1.94025 A4 1.88833 -0.00013 0.00000 0.00025 0.00025 1.88857 A5 1.90453 0.00036 0.00000 0.00099 0.00099 1.90553 A6 1.89607 -0.00016 0.00000 0.00058 0.00057 1.89664 A7 1.96723 -0.00378 0.00000 -0.02512 -0.02502 1.94221 A8 1.90502 0.01093 0.00000 0.02270 0.02242 1.92743 A9 1.98642 -0.00314 0.00000 -0.01471 -0.01459 1.97183 A10 2.19376 0.00276 0.00000 0.00647 0.00552 2.19929 A11 1.95324 0.00113 0.00000 0.00484 0.00389 1.95713 A12 2.11917 -0.00018 0.00000 0.00253 0.00157 2.12074 A13 1.89117 -0.00009 0.00000 -0.00161 -0.00162 1.88956 A14 1.96330 -0.00014 0.00000 0.00212 0.00212 1.96542 A15 1.91174 0.00070 0.00000 -0.00034 -0.00034 1.91139 A16 1.90388 0.00005 0.00000 0.00015 0.00015 1.90403 A17 1.90301 -0.00035 0.00000 -0.00310 -0.00311 1.89991 A18 1.89004 -0.00019 0.00000 0.00261 0.00261 1.89265 D1 -2.93756 0.00069 0.00000 -0.02462 -0.02470 -2.96226 D2 1.12040 -0.00096 0.00000 -0.00411 -0.00403 1.11637 D3 -0.86289 0.00077 0.00000 -0.02538 -0.02547 -0.88836 D4 -3.08812 -0.00088 0.00000 -0.00488 -0.00480 -3.09291 D5 1.23987 0.00081 0.00000 -0.02397 -0.02405 1.21581 D6 -0.98536 -0.00085 0.00000 -0.00347 -0.00338 -0.98874 D7 -1.78024 -0.02226 0.00000 0.00000 -0.00000 -1.78024 D8 1.16526 -0.00120 0.00000 0.07906 0.07897 1.24422 D9 0.40127 -0.01304 0.00000 -0.00193 -0.00164 0.39963 D10 -2.93642 0.00801 0.00000 0.07713 0.07733 -2.85909 D11 -1.10129 0.00073 0.00000 -0.01526 -0.01533 -1.11662 D12 1.00493 0.00064 0.00000 -0.01483 -0.01490 0.99003 D13 3.10779 0.00079 0.00000 -0.01037 -0.01045 3.09734 D14 2.96754 -0.00070 0.00000 0.01107 0.01115 2.97869 D15 -1.20942 -0.00079 0.00000 0.01151 0.01158 -1.19785 D16 0.89343 -0.00063 0.00000 0.01596 0.01603 0.90946 Item Value Threshold Converged? Maximum Force 0.004263 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.064492 0.001800 NO RMS Displacement 0.024011 0.001200 NO Predicted change in Energy=-4.458561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126199 -0.256219 0.074383 2 7 0 0.108062 0.434868 1.351053 3 6 0 1.173774 -0.146072 2.056941 4 8 0 1.076793 -0.897625 2.995928 5 1 0 -0.828306 0.322969 -0.526259 6 1 0 0.808287 -0.344861 -0.483890 7 1 0 -0.534829 -1.261479 0.237142 8 1 0 2.150162 0.065369 1.584970 9 6 0 -1.133842 0.498046 2.136100 10 1 0 -1.855000 1.104923 1.586839 11 1 0 -1.565793 -0.491679 2.321522 12 1 0 -0.933795 0.971760 3.095694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470499 0.000000 3 C 2.373309 1.404105 0.000000 4 O 3.223976 2.328001 1.206621 0.000000 5 H 1.090498 2.100859 3.301703 4.186294 0.000000 6 H 1.092149 2.113128 2.574669 3.533664 1.768115 7 H 1.097277 2.128780 2.734068 3.215683 1.783084 8 H 2.750838 2.088401 1.104897 2.017494 3.659907 9 C 2.415562 1.470583 2.397132 2.752110 2.685547 10 H 2.670016 2.087625 3.310507 3.819835 2.476032 11 H 2.679087 2.145248 2.773927 2.757331 3.052441 12 H 3.359832 2.101783 2.602000 2.747184 3.681114 6 7 8 9 10 6 H 0.000000 7 H 1.778774 0.000000 8 H 2.499820 3.284257 0.000000 9 C 3.368487 2.657215 3.357921 0.000000 10 H 3.671905 3.027275 4.137873 1.090897 0.000000 11 H 3.678063 2.449514 3.828986 1.095682 1.781162 12 H 4.193062 3.649364 3.551707 1.088689 1.772850 11 12 11 H 0.000000 12 H 1.772123 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.0422986 4.5386647 3.3508313 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.8383199585 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.12D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.009764 0.002785 -0.012261 Rot= 0.999993 -0.001908 -0.000161 0.003145 Ang= -0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.573612842 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006831255 0.006915256 -0.004968459 2 7 -0.010124537 -0.003697561 0.011775530 3 6 0.003037054 -0.015418352 -0.016197987 4 8 0.000002446 0.012038838 0.009574479 5 1 0.000057373 0.000019771 -0.000020621 6 1 -0.000000078 0.000045737 -0.000008255 7 1 0.000035870 -0.000039065 -0.000061267 8 1 -0.000002909 -0.000016126 0.000018624 9 6 0.000215923 0.000390951 -0.000247283 10 1 0.000019363 -0.000063276 -0.000018745 11 1 -0.000038819 -0.000104909 0.000118385 12 1 -0.000032939 -0.000071264 0.000035597 ------------------------------------------------------------------- Cartesian Forces: Max 0.016197987 RMS 0.005578368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017172985 RMS 0.003296590 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.35D-04 DEPred=-4.46D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 5.0454D+00 3.8862D-01 Trust test= 9.75D-01 RLast= 1.30D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00447 0.01935 0.04574 0.06152 Eigenvalues --- 0.06494 0.06764 0.07395 0.12365 0.13196 Eigenvalues --- 0.14566 0.15103 0.16364 0.16788 0.17999 Eigenvalues --- 0.19095 0.20152 0.25348 0.31450 0.32030 Eigenvalues --- 0.33111 0.33909 0.34042 0.34299 0.35201 Eigenvalues --- 0.35732 0.36662 0.41721 0.860461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.65437216D-06 EMin= 2.86366172D-03 Quartic linear search produced a step of -0.00590. Iteration 1 RMS(Cart)= 0.00383007 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77884 0.00003 -0.00002 -0.00053 -0.00056 2.77828 R2 2.06074 -0.00001 0.00000 -0.00002 -0.00002 2.06072 R3 2.06386 -0.00000 -0.00000 0.00010 0.00010 2.06396 R4 2.07355 0.00001 -0.00000 0.00007 0.00007 2.07362 R5 2.65337 0.00039 -0.00007 0.00089 0.00082 2.65420 R6 2.77900 -0.00019 -0.00002 -0.00106 -0.00109 2.77791 R7 2.28018 -0.00005 0.00002 -0.00005 -0.00004 2.28015 R8 2.08795 -0.00001 -0.00000 -0.00017 -0.00017 2.08778 R9 2.06150 -0.00004 -0.00000 -0.00018 -0.00018 2.06132 R10 2.07054 0.00013 0.00000 0.00048 0.00048 2.07102 R11 2.05732 -0.00000 -0.00000 0.00011 0.00010 2.05743 A1 1.90832 -0.00001 0.00002 -0.00002 -0.00000 1.90832 A2 1.92370 -0.00006 -0.00001 -0.00049 -0.00050 1.92321 A3 1.94025 0.00012 0.00000 0.00120 0.00120 1.94145 A4 1.88857 -0.00003 -0.00000 -0.00080 -0.00080 1.88777 A5 1.90553 0.00000 -0.00001 0.00041 0.00040 1.90593 A6 1.89664 -0.00003 -0.00000 -0.00034 -0.00035 1.89629 A7 1.94221 -0.00077 0.00015 0.00233 0.00247 1.94468 A8 1.92743 0.00553 -0.00013 0.00184 0.00171 1.92914 A9 1.97183 -0.00092 0.00009 0.00100 0.00108 1.97291 A10 2.19929 0.00021 -0.00003 -0.00128 -0.00131 2.19798 A11 1.95713 0.00064 -0.00002 0.00068 0.00067 1.95779 A12 2.12074 0.00060 -0.00001 0.00064 0.00064 2.12137 A13 1.88956 -0.00002 0.00001 -0.00003 -0.00002 1.88954 A14 1.96542 0.00004 -0.00001 0.00058 0.00057 1.96599 A15 1.91139 0.00006 0.00000 0.00055 0.00055 1.91195 A16 1.90403 -0.00000 -0.00000 0.00000 0.00000 1.90404 A17 1.89991 0.00003 0.00002 0.00023 0.00025 1.90015 A18 1.89265 -0.00010 -0.00002 -0.00133 -0.00135 1.89130 D1 -2.96226 0.00124 0.00015 0.00111 0.00126 -2.96100 D2 1.11637 -0.00115 0.00002 -0.00333 -0.00331 1.11306 D3 -0.88836 0.00116 0.00015 -0.00017 -0.00002 -0.88838 D4 -3.09291 -0.00124 0.00003 -0.00462 -0.00459 -3.09751 D5 1.21581 0.00117 0.00014 -0.00015 -0.00000 1.21581 D6 -0.98874 -0.00123 0.00002 -0.00459 -0.00457 -0.99332 D7 -1.78024 -0.01717 0.00000 0.00000 0.00000 -1.78024 D8 1.24422 -0.00306 -0.00047 0.00047 0.00000 1.24423 D9 0.39963 -0.01113 0.00001 0.00506 0.00507 0.40471 D10 -2.85909 0.00298 -0.00046 0.00553 0.00507 -2.85402 D11 -1.11662 0.00134 0.00009 0.00894 0.00903 -1.10759 D12 0.99003 0.00135 0.00009 0.00930 0.00939 0.99941 D13 3.09734 0.00129 0.00006 0.00837 0.00843 3.10577 D14 2.97869 -0.00127 -0.00007 0.00366 0.00359 2.98228 D15 -1.19785 -0.00126 -0.00007 0.00401 0.00394 -1.19390 D16 0.90946 -0.00132 -0.00009 0.00308 0.00299 0.91245 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.013748 0.001800 NO RMS Displacement 0.003831 0.001200 NO Predicted change in Energy=-2.720664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126796 -0.256088 0.073480 2 7 0 0.107591 0.431822 1.351503 3 6 0 1.174328 -0.147664 2.057905 4 8 0 1.076656 -0.900265 2.995955 5 1 0 -0.828959 0.324539 -0.525689 6 1 0 0.807686 -0.342016 -0.485325 7 1 0 -0.534276 -1.262429 0.232643 8 1 0 2.150895 0.065991 1.587515 9 6 0 -1.133542 0.498335 2.136416 10 1 0 -1.855602 1.100903 1.583793 11 1 0 -1.564604 -0.490733 2.328797 12 1 0 -0.934064 0.977605 3.093428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470204 0.000000 3 C 2.375420 1.404541 0.000000 4 O 3.225542 2.327610 1.206601 0.000000 5 H 1.090488 2.100591 3.303194 4.187301 0.000000 6 H 1.092200 2.112556 2.576862 3.536000 1.767635 7 H 1.097312 2.129396 2.737446 3.219031 1.783359 8 H 2.753891 2.089169 1.104807 2.017757 3.662241 9 C 2.416278 1.470008 2.397862 2.753155 2.685103 10 H 2.666691 2.087044 3.311219 3.820603 2.471164 11 H 2.684923 2.145332 2.773595 2.754827 3.058420 12 H 3.360620 2.101720 2.604583 2.752978 3.679069 6 7 8 9 10 6 H 0.000000 7 H 1.778622 0.000000 8 H 2.503466 3.287935 0.000000 9 C 3.368691 2.661534 3.357937 0.000000 10 H 3.668292 3.026028 4.138004 1.090803 0.000000 11 H 3.683634 2.459869 3.829409 1.095938 1.781296 12 H 4.193156 3.655362 3.551871 1.088743 1.772973 11 12 11 H 0.000000 12 H 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.0424355 4.5350337 3.3482009 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.8102724974 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.13D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000030 -0.000828 0.000274 Rot= 1.000000 -0.000167 0.000003 0.000229 Ang= -0.03 deg. 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) = -248.573615151 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007010850 0.006880572 -0.004933441 2 7 -0.009661859 -0.003356223 0.011720000 3 6 0.002477867 -0.015470208 -0.016404241 4 8 0.000145550 0.012041350 0.009651968 5 1 0.000003175 -0.000000980 0.000006063 6 1 0.000004281 -0.000001275 0.000009806 7 1 -0.000008761 0.000000712 0.000013070 8 1 0.000010633 -0.000027173 -0.000000721 9 6 0.000031887 -0.000033311 -0.000032044 10 1 -0.000014798 -0.000007306 -0.000003879 11 1 -0.000019540 -0.000018619 -0.000015585 12 1 0.000020715 -0.000007540 -0.000010997 ------------------------------------------------------------------- Cartesian Forces: Max 0.016404241 RMS 0.005566656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017159556 RMS 0.003293310 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 44 out of 61 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 DE= -2.31D-06 DEPred=-2.72D-06 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D+00 6.0342D-02 Trust test= 8.49D-01 RLast= 2.01D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00298 0.00443 0.02231 0.04550 0.06132 Eigenvalues --- 0.06540 0.06741 0.07379 0.12368 0.13241 Eigenvalues --- 0.14524 0.15071 0.16365 0.16904 0.18085 Eigenvalues --- 0.19112 0.20213 0.24616 0.31266 0.32003 Eigenvalues --- 0.32976 0.33908 0.34031 0.34258 0.35148 Eigenvalues --- 0.35709 0.36651 0.41711 0.860501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.58225724D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80140 0.19860 Iteration 1 RMS(Cart)= 0.00084474 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77828 -0.00007 0.00011 -0.00022 -0.00011 2.77818 R2 2.06072 -0.00001 0.00000 -0.00001 -0.00001 2.06072 R3 2.06396 -0.00000 -0.00002 0.00002 -0.00000 2.06396 R4 2.07362 0.00000 -0.00001 0.00003 0.00001 2.07363 R5 2.65420 0.00003 -0.00016 0.00030 0.00014 2.65433 R6 2.77791 -0.00005 0.00022 -0.00029 -0.00008 2.77783 R7 2.28015 -0.00002 0.00001 -0.00005 -0.00004 2.28011 R8 2.08778 0.00000 0.00003 -0.00002 0.00001 2.08779 R9 2.06132 0.00001 0.00004 -0.00001 0.00003 2.06135 R10 2.07102 0.00002 -0.00010 0.00017 0.00007 2.07109 R11 2.05743 -0.00001 -0.00002 -0.00001 -0.00003 2.05740 A1 1.90832 -0.00000 0.00000 0.00002 0.00002 1.90833 A2 1.92321 -0.00000 0.00010 -0.00005 0.00005 1.92325 A3 1.94145 -0.00002 -0.00024 0.00008 -0.00016 1.94129 A4 1.88777 0.00001 0.00016 -0.00011 0.00005 1.88781 A5 1.90593 0.00001 -0.00008 0.00008 -0.00000 1.90593 A6 1.89629 0.00001 0.00007 -0.00001 0.00006 1.89635 A7 1.94468 -0.00089 -0.00049 0.00030 -0.00019 1.94449 A8 1.92914 0.00546 -0.00034 -0.00020 -0.00054 1.92860 A9 1.97291 -0.00092 -0.00021 0.00003 -0.00018 1.97273 A10 2.19798 0.00049 0.00026 -0.00024 0.00002 2.19800 A11 1.95779 0.00051 -0.00013 0.00020 0.00006 1.95786 A12 2.12137 0.00047 -0.00013 0.00001 -0.00011 2.12126 A13 1.88954 0.00002 0.00000 0.00010 0.00011 1.88965 A14 1.96599 0.00000 -0.00011 0.00001 -0.00010 1.96589 A15 1.91195 -0.00003 -0.00011 0.00003 -0.00008 1.91187 A16 1.90404 -0.00001 -0.00000 -0.00015 -0.00015 1.90389 A17 1.90015 0.00001 -0.00005 0.00020 0.00015 1.90030 A18 1.89130 0.00002 0.00027 -0.00019 0.00008 1.89138 D1 -2.96100 0.00115 -0.00025 0.00060 0.00035 -2.96065 D2 1.11306 -0.00115 0.00066 0.00049 0.00115 1.11421 D3 -0.88838 0.00116 0.00000 0.00044 0.00045 -0.88793 D4 -3.09751 -0.00114 0.00091 0.00033 0.00124 -3.09626 D5 1.21581 0.00116 0.00000 0.00045 0.00044 1.21626 D6 -0.99332 -0.00114 0.00091 0.00033 0.00124 -0.99207 D7 -1.78024 -0.01716 -0.00000 0.00000 -0.00000 -1.78024 D8 1.24423 -0.00299 -0.00000 -0.00032 -0.00031 1.24391 D9 0.40471 -0.01128 -0.00101 -0.00002 -0.00102 0.40369 D10 -2.85402 0.00289 -0.00101 -0.00032 -0.00133 -2.85535 D11 -1.10759 0.00122 -0.00179 0.00030 -0.00149 -1.10908 D12 0.99941 0.00121 -0.00186 0.00019 -0.00167 0.99774 D13 3.10577 0.00121 -0.00167 -0.00001 -0.00169 3.10408 D14 2.98228 -0.00122 -0.00071 0.00004 -0.00067 2.98161 D15 -1.19390 -0.00123 -0.00078 -0.00007 -0.00085 -1.19475 D16 0.91245 -0.00123 -0.00059 -0.00028 -0.00087 0.91159 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002875 0.001800 NO RMS Displacement 0.000845 0.001200 YES Predicted change in Energy=-1.492339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126872 -0.256026 0.073735 2 7 0 0.107700 0.432405 1.351378 3 6 0 1.174439 -0.147175 2.057845 4 8 0 1.076724 -0.899412 2.996155 5 1 0 -0.828664 0.324630 -0.525833 6 1 0 0.807625 -0.342827 -0.484904 7 1 0 -0.534968 -1.262021 0.233546 8 1 0 2.151002 0.065734 1.587095 9 6 0 -1.133491 0.498183 2.136183 10 1 0 -1.855526 1.101373 1.584178 11 1 0 -1.564677 -0.491123 2.327276 12 1 0 -0.933976 0.976260 3.093765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470147 0.000000 3 C 2.375279 1.404613 0.000000 4 O 3.225388 2.327667 1.206580 0.000000 5 H 1.090484 2.100551 3.303091 4.187264 0.000000 6 H 1.092198 2.112537 2.576510 3.535530 1.767659 7 H 1.097319 2.129237 2.737338 3.218858 1.783361 8 H 2.753633 2.089280 1.104812 2.017679 3.661953 9 C 2.415741 1.469967 2.397742 2.752794 2.685027 10 H 2.666873 2.087096 3.311181 3.820328 2.471825 11 H 2.683468 2.145256 2.773743 2.755195 3.057351 12 H 3.360137 2.101613 2.603968 2.751470 3.679293 6 7 8 9 10 6 H 0.000000 7 H 1.778664 0.000000 8 H 2.502951 3.287775 0.000000 9 C 3.368283 2.660183 3.358036 0.000000 10 H 3.668677 3.025510 4.138215 1.090817 0.000000 11 H 3.682141 2.457293 3.829389 1.095976 1.781244 12 H 4.192855 3.653760 3.551929 1.088727 1.773065 11 12 11 H 0.000000 12 H 1.771582 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.0444582 4.5352608 3.3487537 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.8182742835 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.13D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000040 0.000087 0.000003 Rot= 1.000000 0.000066 -0.000002 -0.000071 Ang= 0.01 deg. 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) = -248.573615300 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007032378 0.006865787 -0.004991786 2 7 -0.009640915 -0.003418690 0.011760330 3 6 0.002469309 -0.015472037 -0.016439478 4 8 0.000139272 0.012031862 0.009669631 5 1 0.000000123 -0.000002294 0.000000159 6 1 0.000000602 -0.000000487 0.000000958 7 1 0.000000694 0.000000227 -0.000000551 8 1 -0.000000922 0.000001395 -0.000000310 9 6 0.000007009 -0.000003358 0.000006438 10 1 -0.000002599 -0.000002696 -0.000001248 11 1 -0.000002835 0.000001426 -0.000002197 12 1 -0.000002115 -0.000001133 -0.000001945 ------------------------------------------------------------------- Cartesian Forces: Max 0.016439478 RMS 0.005573938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017194456 RMS 0.003299802 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 44 out of 61 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= -1.49D-07 DEPred=-1.49D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.27D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00297 0.00438 0.02258 0.04515 0.06139 Eigenvalues --- 0.06502 0.06743 0.07380 0.12367 0.13242 Eigenvalues --- 0.14541 0.15061 0.16267 0.16940 0.17980 Eigenvalues --- 0.19033 0.20400 0.24708 0.31745 0.32003 Eigenvalues --- 0.32962 0.33907 0.34028 0.34280 0.35188 Eigenvalues --- 0.35722 0.36687 0.41683 0.861261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.91130295D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03667 -0.03524 -0.00143 Iteration 1 RMS(Cart)= 0.00003940 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77818 0.00000 -0.00000 0.00000 -0.00000 2.77817 R2 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R3 2.06396 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R4 2.07363 -0.00000 0.00000 -0.00000 0.00000 2.07363 R5 2.65433 -0.00001 0.00001 -0.00003 -0.00002 2.65431 R6 2.77783 -0.00000 -0.00000 0.00001 0.00000 2.77784 R7 2.28011 0.00001 -0.00000 0.00001 0.00001 2.28012 R8 2.08779 -0.00000 0.00000 0.00000 0.00000 2.08779 R9 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R10 2.07109 -0.00000 0.00000 -0.00001 -0.00000 2.07109 R11 2.05740 -0.00000 -0.00000 -0.00001 -0.00001 2.05739 A1 1.90833 0.00000 0.00000 0.00000 0.00000 1.90834 A2 1.92325 0.00000 0.00000 0.00001 0.00001 1.92326 A3 1.94129 -0.00000 -0.00000 -0.00000 -0.00001 1.94128 A4 1.88781 0.00000 0.00000 0.00001 0.00002 1.88783 A5 1.90593 -0.00000 0.00000 -0.00002 -0.00002 1.90591 A6 1.89635 -0.00000 0.00000 -0.00001 -0.00000 1.89635 A7 1.94449 -0.00091 -0.00000 0.00005 0.00005 1.94454 A8 1.92860 0.00553 -0.00002 0.00003 0.00001 1.92860 A9 1.97273 -0.00093 -0.00001 -0.00003 -0.00003 1.97269 A10 2.19800 0.00049 -0.00000 0.00002 0.00002 2.19801 A11 1.95786 0.00049 0.00000 -0.00002 -0.00001 1.95785 A12 2.12126 0.00049 -0.00000 -0.00000 -0.00001 2.12125 A13 1.88965 0.00000 0.00000 -0.00000 0.00000 1.88965 A14 1.96589 0.00000 -0.00000 0.00002 0.00001 1.96590 A15 1.91187 0.00000 -0.00000 0.00001 0.00000 1.91187 A16 1.90389 -0.00000 -0.00001 -0.00003 -0.00004 1.90385 A17 1.90030 -0.00000 0.00001 0.00000 0.00001 1.90031 A18 1.89138 -0.00000 0.00000 0.00001 0.00001 1.89139 D1 -2.96065 0.00116 0.00001 -0.00000 0.00001 -2.96063 D2 1.11421 -0.00116 0.00004 -0.00003 0.00001 1.11422 D3 -0.88793 0.00116 0.00002 0.00002 0.00004 -0.88789 D4 -3.09626 -0.00116 0.00004 -0.00000 0.00004 -3.09623 D5 1.21626 0.00116 0.00002 0.00002 0.00004 1.21629 D6 -0.99207 -0.00116 0.00004 -0.00001 0.00003 -0.99204 D7 -1.78024 -0.01719 -0.00000 0.00000 -0.00000 -1.78024 D8 1.24391 -0.00300 -0.00001 -0.00003 -0.00004 1.24387 D9 0.40369 -0.01125 -0.00003 0.00005 0.00003 0.40371 D10 -2.85535 0.00295 -0.00004 0.00003 -0.00002 -2.85537 D11 -1.10908 0.00123 -0.00004 0.00002 -0.00002 -1.10910 D12 0.99774 0.00123 -0.00005 -0.00001 -0.00006 0.99768 D13 3.10408 0.00123 -0.00005 0.00002 -0.00003 3.10405 D14 2.98161 -0.00123 -0.00002 -0.00005 -0.00007 2.98153 D15 -1.19475 -0.00123 -0.00003 -0.00009 -0.00011 -1.19486 D16 0.91159 -0.00123 -0.00003 -0.00006 -0.00008 0.91150 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-2.560597D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4701 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4046 -DE/DX = 0.0 ! ! R6 R(2,9) 1.47 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2066 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1048 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.096 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.3395 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.1942 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2276 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.1637 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.2016 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.653 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4111 -DE/DX = -0.0009 ! ! A8 A(1,2,9) 110.5004 -DE/DX = 0.0055 ! ! A9 A(3,2,9) 113.0288 -DE/DX = -0.0009 ! ! A10 A(2,3,4) 125.9358 -DE/DX = 0.0005 ! ! A11 A(2,3,8) 112.1771 -DE/DX = 0.0005 ! ! A12 A(4,3,8) 121.5392 -DE/DX = 0.0005 ! ! A13 A(2,9,10) 108.2687 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.637 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.5419 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0848 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8791 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.368 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -169.6325 -DE/DX = 0.0012 ! ! D2 D(5,1,2,9) 63.8395 -DE/DX = -0.0012 ! ! D3 D(6,1,2,3) -50.8748 -DE/DX = 0.0012 ! ! D4 D(6,1,2,9) -177.4028 -DE/DX = -0.0012 ! ! D5 D(7,1,2,3) 69.6864 -DE/DX = 0.0012 ! ! D6 D(7,1,2,9) -56.8415 -DE/DX = -0.0012 ! ! D7 D(1,2,3,4) -102.0001 -DE/DX = -0.0172 ! ! D8 D(1,2,3,8) 71.2709 -DE/DX = -0.003 ! ! D9 D(9,2,3,4) 23.1295 -DE/DX = -0.0113 ! ! D10 D(9,2,3,8) -163.5996 -DE/DX = 0.0029 ! ! D11 D(1,2,9,10) -63.5457 -DE/DX = 0.0012 ! ! D12 D(1,2,9,11) 57.1665 -DE/DX = 0.0012 ! ! D13 D(1,2,9,12) 177.8508 -DE/DX = 0.0012 ! ! D14 D(3,2,9,10) 170.8335 -DE/DX = -0.0012 ! ! D15 D(3,2,9,11) -68.4543 -DE/DX = -0.0012 ! ! D16 D(3,2,9,12) 52.23 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01627859 RMS(Int)= 0.00983590 Iteration 2 RMS(Cart)= 0.00027782 RMS(Int)= 0.00983157 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00983157 Iteration 1 RMS(Cart)= 0.00649713 RMS(Int)= 0.00390093 Iteration 2 RMS(Cart)= 0.00258682 RMS(Int)= 0.00434230 Iteration 3 RMS(Cart)= 0.00102812 RMS(Int)= 0.00472466 Iteration 4 RMS(Cart)= 0.00040835 RMS(Int)= 0.00490078 Iteration 5 RMS(Cart)= 0.00016215 RMS(Int)= 0.00497403 Iteration 6 RMS(Cart)= 0.00006438 RMS(Int)= 0.00500360 Iteration 7 RMS(Cart)= 0.00002556 RMS(Int)= 0.00501542 Iteration 8 RMS(Cart)= 0.00001015 RMS(Int)= 0.00502012 Iteration 9 RMS(Cart)= 0.00000403 RMS(Int)= 0.00502199 Iteration 10 RMS(Cart)= 0.00000160 RMS(Int)= 0.00502273 Iteration 11 RMS(Cart)= 0.00000064 RMS(Int)= 0.00502303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132491 -0.254600 0.091389 2 7 0 0.121673 0.448628 1.357188 3 6 0 1.185552 -0.129869 2.068814 4 8 0 1.080824 -0.942637 2.954665 5 1 0 -0.837035 0.323282 -0.507630 6 1 0 0.794865 -0.355401 -0.476737 7 1 0 -0.545845 -1.255468 0.268974 8 1 0 2.161728 0.082249 1.596907 9 6 0 -1.131647 0.500611 2.123567 10 1 0 -1.851206 1.098089 1.562186 11 1 0 -1.556069 -0.493242 2.306030 12 1 0 -0.951033 0.978357 3.085066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470162 0.000000 3 C 2.379707 1.404603 0.000000 4 O 3.184946 2.325408 1.206768 0.000000 5 H 1.090483 2.100567 3.306701 4.155505 0.000000 6 H 1.092207 2.112566 2.585215 3.493013 1.767671 7 H 1.097331 2.129257 2.739367 3.155448 1.783356 8 H 2.764687 2.086510 1.104813 2.015503 3.671479 9 C 2.387133 1.469983 2.402065 2.769245 2.653571 10 H 2.635714 2.087121 3.314582 3.834105 2.431667 11 H 2.643513 2.145283 2.775751 2.752433 3.016688 12 H 3.339506 2.101636 2.612648 2.799226 3.653709 6 7 8 9 10 6 H 0.000000 7 H 1.778682 0.000000 8 H 2.521875 3.299067 0.000000 9 C 3.347505 2.620399 3.361357 0.000000 10 H 3.643011 2.985899 4.139660 1.090823 0.000000 11 H 3.645502 2.398153 3.828324 1.095979 1.781220 12 H 4.184915 3.617254 3.564676 1.088735 1.773080 11 12 11 H 0.000000 12 H 1.771600 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.0513131 4.5353932 3.3903648 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.0359907064 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.11D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.002614 0.025464 -0.006285 Rot= 0.999988 -0.004644 -0.000779 0.001441 Ang= -0.56 deg. 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) = -248.570174089 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010758276 0.006030139 -0.006671487 2 7 -0.015265515 0.000007699 0.010903441 3 6 0.002551328 -0.024151255 -0.023390413 4 8 0.000366802 0.014084219 0.012895549 5 1 0.000131627 0.000159530 0.000254556 6 1 -0.000054212 -0.000195585 -0.000479524 7 1 0.000225969 -0.000072536 0.000245078 8 1 0.000684930 0.002674062 0.002425882 9 6 0.000889971 0.001221715 0.003292969 10 1 0.000113569 0.000033418 0.000171163 11 1 0.000040198 -0.000030516 0.000009783 12 1 -0.000442943 0.000239109 0.000343002 ------------------------------------------------------------------- Cartesian Forces: Max 0.024151255 RMS 0.007597106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022467264 RMS 0.004511688 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00297 0.00439 0.02257 0.04563 0.06139 Eigenvalues --- 0.06504 0.06742 0.07380 0.12360 0.13227 Eigenvalues --- 0.14546 0.15024 0.16126 0.16927 0.17949 Eigenvalues --- 0.19027 0.20373 0.24721 0.31747 0.32008 Eigenvalues --- 0.32953 0.33907 0.34027 0.34280 0.35188 Eigenvalues --- 0.35723 0.36653 0.41696 0.861251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.37315800D-04 EMin= 2.96599301D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02589377 RMS(Int)= 0.00082875 Iteration 2 RMS(Cart)= 0.00081666 RMS(Int)= 0.00025929 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00025929 Iteration 1 RMS(Cart)= 0.00003165 RMS(Int)= 0.00001875 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00002087 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00002269 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00002352 Iteration 5 RMS(Cart)= 0.00000077 RMS(Int)= 0.00002387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77820 0.00098 0.00000 0.00371 0.00371 2.78191 R2 2.06071 -0.00014 0.00000 -0.00005 -0.00005 2.06066 R3 2.06397 0.00022 0.00000 0.00037 0.00037 2.06434 R4 2.07365 0.00002 0.00000 0.00018 0.00018 2.07384 R5 2.65431 0.00169 0.00000 0.01310 0.01310 2.66741 R6 2.77787 0.00153 0.00000 0.00318 0.00318 2.78105 R7 2.28046 -0.00005 0.00000 -0.00294 -0.00294 2.27752 R8 2.08779 0.00008 0.00000 -0.00009 -0.00009 2.08770 R9 2.06136 -0.00015 0.00000 -0.00015 -0.00015 2.06121 R10 2.07110 0.00001 0.00000 -0.00006 -0.00006 2.07104 R11 2.05741 0.00034 0.00000 0.00085 0.00085 2.05826 A1 1.90834 -0.00046 0.00000 -0.00303 -0.00303 1.90530 A2 1.92326 0.00081 0.00000 0.00013 0.00013 1.92339 A3 1.94128 -0.00040 0.00000 0.00157 0.00157 1.94286 A4 1.88782 -0.00012 0.00000 -0.00095 -0.00095 1.88687 A5 1.90591 0.00036 0.00000 0.00195 0.00195 1.90785 A6 1.89635 -0.00018 0.00000 0.00031 0.00031 1.89666 A7 1.94997 -0.00383 0.00000 -0.02389 -0.02379 1.92618 A8 1.89483 0.01126 0.00000 0.02499 0.02479 1.91962 A9 1.97818 -0.00310 0.00000 -0.01282 -0.01266 1.96552 A10 2.19391 0.00278 0.00000 0.00465 0.00367 2.19758 A11 1.95385 0.00124 0.00000 0.00644 0.00546 1.95932 A12 2.11711 -0.00015 0.00000 0.00349 0.00250 2.11961 A13 1.88965 -0.00007 0.00000 -0.00151 -0.00151 1.88814 A14 1.96590 -0.00016 0.00000 0.00229 0.00229 1.96819 A15 1.91187 0.00071 0.00000 0.00004 0.00004 1.91191 A16 1.90384 0.00004 0.00000 0.00099 0.00099 1.90483 A17 1.90031 -0.00036 0.00000 -0.00299 -0.00300 1.89731 A18 1.89139 -0.00019 0.00000 0.00100 0.00100 1.89239 D1 -2.96774 0.00066 0.00000 -0.01981 -0.01989 -2.98763 D2 1.12130 -0.00092 0.00000 -0.00491 -0.00482 1.11648 D3 -0.89501 0.00072 0.00000 -0.02274 -0.02283 -0.91784 D4 -3.08915 -0.00086 0.00000 -0.00784 -0.00776 -3.09691 D5 1.20919 0.00077 0.00000 -0.02124 -0.02132 1.18787 D6 -0.98495 -0.00081 0.00000 -0.00634 -0.00626 -0.99121 D7 -1.67552 -0.02247 0.00000 0.00000 -0.00000 -1.67552 D8 1.26242 -0.00130 0.00000 0.08045 0.08039 1.34282 D9 0.47195 -0.01285 0.00000 0.00494 0.00516 0.47711 D10 -2.87330 0.00832 0.00000 0.08539 0.08556 -2.78774 D11 -1.11658 0.00071 0.00000 -0.00437 -0.00443 -1.12101 D12 0.99019 0.00062 0.00000 -0.00271 -0.00277 0.98743 D13 3.09656 0.00077 0.00000 0.00010 0.00004 3.09661 D14 2.98903 -0.00066 0.00000 0.01680 0.01686 3.00590 D15 -1.18737 -0.00075 0.00000 0.01846 0.01852 -1.16885 D16 0.91900 -0.00060 0.00000 0.02127 0.02133 0.94033 Item Value Threshold Converged? Maximum Force 0.004483 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.070452 0.001800 NO RMS Displacement 0.026001 0.001200 NO Predicted change in Energy=-4.716464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128800 -0.262348 0.080438 2 7 0 0.111191 0.449980 1.346194 3 6 0 1.174233 -0.151053 2.054100 4 8 0 1.065457 -0.969119 2.932434 5 1 0 -0.840640 0.304817 -0.520147 6 1 0 0.801129 -0.348208 -0.486307 7 1 0 -0.525884 -1.269771 0.258676 8 1 0 2.160563 0.116020 1.634188 9 6 0 -1.130878 0.509327 2.133309 10 1 0 -1.857155 1.104870 1.578713 11 1 0 -1.555135 -0.481529 2.331565 12 1 0 -0.934767 0.997015 3.087259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472123 0.000000 3 C 2.367620 1.411534 0.000000 4 O 3.171696 2.332514 1.205212 0.000000 5 H 1.090456 2.100068 3.300648 4.144446 0.000000 6 H 1.092401 2.114517 2.575218 3.484708 1.767199 7 H 1.097427 2.132160 2.713941 3.125978 1.784647 8 H 2.792577 2.096281 1.104763 2.015496 3.699193 9 C 2.411208 1.471668 2.399148 2.765554 2.677105 10 H 2.664832 2.087423 3.315516 3.830881 2.465482 11 H 2.673957 2.148327 2.763268 2.732451 3.043206 12 H 3.358058 2.103469 2.614069 2.809012 3.674422 6 7 8 9 10 6 H 0.000000 7 H 1.779113 0.000000 8 H 2.561263 3.321061 0.000000 9 C 3.366067 2.654328 3.352223 0.000000 10 H 3.666364 3.025509 4.137990 1.090746 0.000000 11 H 3.675617 2.444904 3.827507 1.095945 1.781759 12 H 4.194441 3.647792 3.531096 1.089183 1.771481 11 12 11 H 0.000000 12 H 1.772575 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.9309619 4.5653657 3.3937227 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.8630416896 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.10D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.011064 0.002829 -0.013262 Rot= 0.999992 -0.002227 -0.000394 0.003295 Ang= -0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.570643395 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007043989 0.006691481 -0.005114997 2 7 -0.009893286 -0.003588744 0.011820417 3 6 0.003378928 -0.014314540 -0.017313482 4 8 -0.000549546 0.011072501 0.010480179 5 1 -0.000035496 -0.000052211 0.000006292 6 1 -0.000021153 -0.000017397 0.000014379 7 1 -0.000031793 0.000015374 -0.000008988 8 1 -0.000014659 0.000093596 0.000052037 9 6 0.000206678 0.000109770 0.000204586 10 1 -0.000054741 -0.000043756 -0.000014865 11 1 -0.000042827 0.000033678 -0.000075629 12 1 0.000013905 0.000000247 -0.000049929 ------------------------------------------------------------------- Cartesian Forces: Max 0.017313482 RMS 0.005577691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017079175 RMS 0.003273825 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.69D-04 DEPred=-4.72D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D+00 4.0298D-01 Trust test= 9.95D-01 RLast= 1.34D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00440 0.02241 0.04548 0.06134 Eigenvalues --- 0.06482 0.06744 0.07380 0.12355 0.13230 Eigenvalues --- 0.14521 0.15082 0.16108 0.16928 0.17987 Eigenvalues --- 0.19067 0.20235 0.24718 0.31730 0.32003 Eigenvalues --- 0.32959 0.33911 0.34028 0.34281 0.35189 Eigenvalues --- 0.35730 0.36672 0.41687 0.861171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.25812199D-06 EMin= 2.96744557D-03 Quartic linear search produced a step of 0.01821. Iteration 1 RMS(Cart)= 0.00221141 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000491 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78191 0.00004 0.00007 -0.00069 -0.00062 2.78129 R2 2.06066 -0.00001 -0.00000 0.00001 0.00001 2.06067 R3 2.06434 -0.00002 0.00001 -0.00006 -0.00005 2.06429 R4 2.07384 -0.00000 0.00000 0.00008 0.00008 2.07391 R5 2.66741 0.00006 0.00024 -0.00024 0.00000 2.66741 R6 2.78105 -0.00007 0.00006 -0.00047 -0.00042 2.78063 R7 2.27752 0.00017 -0.00005 0.00024 0.00019 2.27771 R8 2.08770 -0.00001 -0.00000 -0.00003 -0.00003 2.08767 R9 2.06121 0.00002 -0.00000 0.00015 0.00015 2.06136 R10 2.07104 -0.00003 -0.00000 0.00003 0.00003 2.07107 R11 2.05826 -0.00004 0.00002 -0.00019 -0.00017 2.05809 A1 1.90530 0.00004 -0.00006 0.00015 0.00009 1.90540 A2 1.92339 0.00002 0.00000 0.00023 0.00023 1.92362 A3 1.94286 -0.00001 0.00003 0.00004 0.00007 1.94293 A4 1.88687 0.00001 -0.00002 0.00034 0.00032 1.88720 A5 1.90785 -0.00005 0.00004 -0.00071 -0.00067 1.90718 A6 1.89666 -0.00000 0.00001 -0.00006 -0.00005 1.89661 A7 1.92618 -0.00068 -0.00043 0.00308 0.00264 1.92882 A8 1.91962 0.00565 0.00045 0.00119 0.00164 1.92126 A9 1.96552 -0.00107 -0.00023 0.00030 0.00007 1.96559 A10 2.19758 0.00057 0.00007 0.00027 0.00032 2.19790 A11 1.95932 0.00045 0.00010 -0.00021 -0.00013 1.95918 A12 2.11961 0.00050 0.00005 0.00002 0.00004 2.11965 A13 1.88814 0.00003 -0.00003 0.00012 0.00009 1.88823 A14 1.96819 0.00001 0.00004 0.00024 0.00028 1.96847 A15 1.91191 -0.00003 0.00000 -0.00020 -0.00020 1.91171 A16 1.90483 -0.00007 0.00002 -0.00115 -0.00113 1.90370 A17 1.89731 0.00001 -0.00005 0.00037 0.00031 1.89762 A18 1.89239 0.00004 0.00002 0.00062 0.00064 1.89303 D1 -2.98763 0.00104 -0.00036 0.00087 0.00051 -2.98712 D2 1.11648 -0.00110 -0.00009 -0.00251 -0.00260 1.11388 D3 -0.91784 0.00109 -0.00042 0.00152 0.00110 -0.91673 D4 -3.09691 -0.00106 -0.00014 -0.00187 -0.00201 -3.09892 D5 1.18787 0.00109 -0.00039 0.00163 0.00124 1.18911 D6 -0.99121 -0.00106 -0.00011 -0.00176 -0.00187 -0.99308 D7 -1.67552 -0.01708 -0.00000 0.00000 -0.00000 -1.67552 D8 1.34282 -0.00297 0.00146 0.00064 0.00210 1.34492 D9 0.47711 -0.01100 0.00009 0.00405 0.00415 0.48126 D10 -2.78774 0.00311 0.00156 0.00469 0.00625 -2.78149 D11 -1.12101 0.00130 -0.00008 0.00083 0.00074 -1.12027 D12 0.98743 0.00124 -0.00005 -0.00038 -0.00043 0.98699 D13 3.09661 0.00128 0.00000 0.00043 0.00043 3.09703 D14 3.00590 -0.00125 0.00031 -0.00426 -0.00395 3.00194 D15 -1.16885 -0.00131 0.00034 -0.00547 -0.00513 -1.17398 D16 0.94033 -0.00127 0.00039 -0.00466 -0.00427 0.93606 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.006838 0.001800 NO RMS Displacement 0.002211 0.001200 NO Predicted change in Energy=-1.646554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129215 -0.263143 0.079427 2 7 0 0.110813 0.447361 1.345817 3 6 0 1.174425 -0.151234 2.054929 4 8 0 1.066888 -0.969416 2.933447 5 1 0 -0.841530 0.304456 -0.520193 6 1 0 0.800533 -0.348407 -0.487652 7 1 0 -0.526466 -1.270787 0.256291 8 1 0 2.160612 0.119638 1.637160 9 6 0 -1.130526 0.509309 2.133474 10 1 0 -1.855973 1.106372 1.579275 11 1 0 -1.557612 -0.480466 2.331147 12 1 0 -0.932633 0.996317 3.087299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471793 0.000000 3 C 2.369517 1.411534 0.000000 4 O 3.174101 2.332789 1.205313 0.000000 5 H 1.090461 2.099851 3.301967 4.146376 0.000000 6 H 1.092374 2.114372 2.577478 3.487193 1.767388 7 H 1.097468 2.131953 2.716897 3.129978 1.784260 8 H 2.795776 2.096177 1.104747 2.015597 3.701511 9 C 2.412138 1.471448 2.399018 2.766805 2.677206 10 H 2.665860 2.087354 3.315289 3.832205 2.465752 11 H 2.675404 2.148343 2.765631 2.736756 3.042863 12 H 3.358425 2.103067 2.611965 2.808177 3.674367 6 7 8 9 10 6 H 0.000000 7 H 1.779091 0.000000 8 H 2.565874 3.325728 0.000000 9 C 3.366744 2.656585 3.351082 0.000000 10 H 3.666824 3.027997 4.136418 1.090824 0.000000 11 H 3.677487 2.448039 3.829742 1.095961 1.781120 12 H 4.194333 3.649567 3.526986 1.089092 1.771668 11 12 11 H 0.000000 12 H 1.772922 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.9327468 4.5606791 3.3906309 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.8343378628 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.11D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000005 -0.001901 0.000215 Rot= 1.000000 0.000128 -0.000060 -0.000044 Ang= 0.02 deg. 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) = -248.570645032 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006957830 0.006539240 -0.004984947 2 7 -0.009785884 -0.003322646 0.011948952 3 6 0.003467025 -0.014333498 -0.017291451 4 8 -0.000635967 0.011174566 0.010308182 5 1 -0.000001605 -0.000010082 -0.000006019 6 1 -0.000007187 -0.000001546 0.000017953 7 1 -0.000006068 0.000001481 -0.000000140 8 1 0.000008631 -0.000009910 0.000003382 9 6 0.000027267 -0.000041820 -0.000003784 10 1 -0.000006357 0.000002198 0.000011620 11 1 0.000002791 0.000004016 -0.000000488 12 1 -0.000020476 -0.000001999 -0.000003261 ------------------------------------------------------------------- Cartesian Forces: Max 0.017291451 RMS 0.005561788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016956146 RMS 0.003250042 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 45 out of 61 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 DE= -1.64D-06 DEPred=-1.65D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 5.0454D+00 3.6998D-02 Trust test= 9.94D-01 RLast= 1.23D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00303 0.00441 0.02329 0.04405 0.06139 Eigenvalues --- 0.06478 0.06745 0.07377 0.12360 0.13206 Eigenvalues --- 0.14624 0.14953 0.15803 0.16927 0.17665 Eigenvalues --- 0.18979 0.20327 0.24926 0.31686 0.32084 Eigenvalues --- 0.32988 0.33904 0.34030 0.34283 0.35217 Eigenvalues --- 0.35702 0.36669 0.41733 0.863591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.12600035D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91329 0.08671 Iteration 1 RMS(Cart)= 0.00057225 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78129 -0.00000 0.00005 -0.00005 0.00000 2.78129 R2 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R3 2.06429 -0.00002 0.00000 -0.00004 -0.00004 2.06425 R4 2.07391 0.00000 -0.00001 0.00000 -0.00000 2.07391 R5 2.66741 -0.00002 -0.00000 -0.00004 -0.00004 2.66737 R6 2.78063 -0.00000 0.00004 -0.00000 0.00004 2.78067 R7 2.27771 -0.00002 -0.00002 0.00002 -0.00000 2.27771 R8 2.08767 0.00000 0.00000 -0.00000 0.00000 2.08767 R9 2.06136 -0.00000 -0.00001 0.00001 -0.00000 2.06135 R10 2.07107 -0.00001 -0.00000 -0.00002 -0.00002 2.07104 R11 2.05809 -0.00001 0.00001 -0.00003 -0.00002 2.05807 A1 1.90540 0.00002 -0.00001 0.00014 0.00013 1.90553 A2 1.92362 -0.00001 -0.00002 -0.00002 -0.00004 1.92358 A3 1.94293 -0.00000 -0.00001 -0.00007 -0.00007 1.94286 A4 1.88720 0.00000 -0.00003 0.00008 0.00005 1.88725 A5 1.90718 -0.00001 0.00006 -0.00011 -0.00005 1.90714 A6 1.89661 0.00000 0.00000 -0.00002 -0.00001 1.89659 A7 1.92882 -0.00082 -0.00023 0.00050 0.00027 1.92909 A8 1.92126 0.00552 -0.00014 -0.00013 -0.00028 1.92098 A9 1.96559 -0.00093 -0.00001 -0.00032 -0.00032 1.96526 A10 2.19790 0.00043 -0.00003 -0.00019 -0.00022 2.19768 A11 1.95918 0.00054 0.00001 0.00018 0.00019 1.95938 A12 2.11965 0.00052 -0.00000 0.00002 0.00002 2.11967 A13 1.88823 0.00001 -0.00001 0.00009 0.00009 1.88832 A14 1.96847 -0.00001 -0.00002 -0.00005 -0.00008 1.96840 A15 1.91171 0.00002 0.00002 0.00015 0.00017 1.91188 A16 1.90370 -0.00000 0.00010 -0.00009 0.00001 1.90371 A17 1.89762 -0.00002 -0.00003 -0.00009 -0.00012 1.89750 A18 1.89303 -0.00001 -0.00006 -0.00002 -0.00007 1.89296 D1 -2.98712 0.00108 -0.00004 0.00071 0.00067 -2.98645 D2 1.11388 -0.00108 0.00023 0.00087 0.00109 1.11497 D3 -0.91673 0.00109 -0.00010 0.00088 0.00078 -0.91595 D4 -3.09892 -0.00107 0.00017 0.00103 0.00121 -3.09771 D5 1.18911 0.00108 -0.00011 0.00080 0.00069 1.18980 D6 -0.99308 -0.00108 0.00016 0.00095 0.00111 -0.99196 D7 -1.67552 -0.01696 0.00000 0.00000 0.00000 -1.67552 D8 1.34492 -0.00299 -0.00018 0.00013 -0.00005 1.34487 D9 0.48126 -0.01105 -0.00036 -0.00005 -0.00040 0.48086 D10 -2.78149 0.00292 -0.00054 0.00010 -0.00045 -2.78193 D11 -1.12027 0.00119 -0.00006 0.00023 0.00017 -1.12010 D12 0.98699 0.00119 0.00004 0.00015 0.00018 0.98718 D13 3.09703 0.00119 -0.00004 0.00020 0.00016 3.09719 D14 3.00194 -0.00119 0.00034 -0.00009 0.00026 3.00220 D15 -1.17398 -0.00119 0.00044 -0.00017 0.00028 -1.17371 D16 0.93606 -0.00119 0.00037 -0.00012 0.00025 0.93631 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001859 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-4.505025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129357 -0.262977 0.079343 2 7 0 0.110974 0.447541 1.345668 3 6 0 1.174492 -0.150976 2.054949 4 8 0 1.066587 -0.968943 2.933622 5 1 0 -0.841098 0.304986 -0.520610 6 1 0 0.800467 -0.349138 -0.487436 7 1 0 -0.527450 -1.270260 0.256365 8 1 0 2.160813 0.119562 1.637280 9 6 0 -1.130331 0.509074 2.133444 10 1 0 -1.856112 1.105827 1.579348 11 1 0 -1.556958 -0.480873 2.331181 12 1 0 -0.932713 0.996177 3.087268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471793 0.000000 3 C 2.369723 1.411514 0.000000 4 O 3.174205 2.332642 1.205313 0.000000 5 H 1.090459 2.099943 3.302122 4.146550 0.000000 6 H 1.092353 2.114325 2.577379 3.486920 1.767403 7 H 1.097467 2.131902 2.717408 3.130407 1.784227 8 H 2.796138 2.096294 1.104748 2.015608 3.701668 9 C 2.411917 1.471467 2.398758 2.766093 2.677557 10 H 2.665581 2.087432 3.315163 3.831565 2.466055 11 H 2.675125 2.148298 2.765132 2.735715 3.043475 12 H 3.358342 2.103201 2.611887 2.807579 3.674633 6 7 8 9 10 6 H 0.000000 7 H 1.779064 0.000000 8 H 2.566056 3.326453 0.000000 9 C 3.366530 2.655734 3.351049 0.000000 10 H 3.666869 3.026783 4.136636 1.090822 0.000000 11 H 3.676875 2.447014 3.829340 1.095950 1.781112 12 H 4.194317 3.648971 3.527155 1.089083 1.771584 11 12 11 H 0.000000 12 H 1.772858 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.9340796 4.5608826 3.3910457 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.8395967915 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.11D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000054 0.000066 -0.000024 Rot= 1.000000 0.000028 0.000014 -0.000020 Ang= 0.00 deg. 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) = -248.570645084 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006985920 0.006524256 -0.004983051 2 7 -0.009831249 -0.003308822 0.011966917 3 6 0.003455505 -0.014369089 -0.017309188 4 8 -0.000603574 0.011167892 0.010321478 5 1 -0.000000809 -0.000002531 0.000000325 6 1 -0.000000750 0.000000061 0.000002650 7 1 0.000001582 -0.000001984 0.000000355 8 1 -0.000000010 0.000000057 0.000002674 9 6 -0.000000963 -0.000011578 0.000002362 10 1 -0.000002753 0.000000105 -0.000000001 11 1 -0.000000476 0.000000817 -0.000003469 12 1 -0.000002423 0.000000816 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.017309188 RMS 0.005569378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016976867 RMS 0.003253900 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 45 out of 61 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= -5.18D-08 DEPred=-4.51D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.55D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00313 0.00465 0.02300 0.04569 0.06143 Eigenvalues --- 0.06452 0.06738 0.07370 0.12235 0.12533 Eigenvalues --- 0.13742 0.14874 0.15709 0.16972 0.17394 Eigenvalues --- 0.18921 0.20245 0.24442 0.31674 0.32045 Eigenvalues --- 0.32977 0.33899 0.34030 0.34274 0.35167 Eigenvalues --- 0.35677 0.36693 0.41680 0.863531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.79669982D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86258 0.13836 -0.00094 Iteration 1 RMS(Cart)= 0.00013698 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78129 -0.00000 -0.00000 -0.00001 -0.00001 2.78127 R2 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R3 2.06425 -0.00000 0.00001 -0.00001 -0.00001 2.06424 R4 2.07391 0.00000 0.00000 0.00001 0.00001 2.07392 R5 2.66737 -0.00000 0.00001 -0.00002 -0.00001 2.66736 R6 2.78067 0.00000 -0.00001 0.00003 0.00002 2.78069 R7 2.27771 -0.00000 0.00000 0.00000 0.00000 2.27771 R8 2.08767 -0.00000 -0.00000 -0.00000 -0.00000 2.08767 R9 2.06135 0.00000 0.00000 0.00001 0.00001 2.06136 R10 2.07104 -0.00000 0.00000 -0.00001 -0.00001 2.07104 R11 2.05807 0.00000 0.00000 -0.00001 -0.00000 2.05807 A1 1.90553 0.00000 -0.00002 0.00002 -0.00000 1.90552 A2 1.92358 0.00000 0.00001 0.00001 0.00001 1.92359 A3 1.94286 -0.00000 0.00001 -0.00001 -0.00000 1.94285 A4 1.88725 0.00000 -0.00001 0.00003 0.00002 1.88727 A5 1.90714 -0.00000 0.00001 -0.00002 -0.00002 1.90712 A6 1.89659 -0.00000 0.00000 -0.00001 -0.00001 1.89659 A7 1.92909 -0.00087 -0.00003 0.00012 0.00008 1.92918 A8 1.92098 0.00555 0.00004 -0.00011 -0.00008 1.92090 A9 1.96526 -0.00090 0.00004 -0.00011 -0.00006 1.96520 A10 2.19768 0.00049 0.00003 -0.00006 -0.00003 2.19765 A11 1.95938 0.00050 -0.00003 0.00006 0.00003 1.95941 A12 2.11967 0.00050 -0.00000 -0.00000 -0.00000 2.11967 A13 1.88832 0.00000 -0.00001 0.00002 0.00001 1.88832 A14 1.96840 -0.00000 0.00001 -0.00002 -0.00001 1.96839 A15 1.91188 0.00000 -0.00002 0.00004 0.00001 1.91189 A16 1.90371 -0.00000 -0.00000 -0.00001 -0.00001 1.90369 A17 1.89750 -0.00000 0.00002 -0.00003 -0.00001 1.89749 A18 1.89296 0.00000 0.00001 0.00001 0.00002 1.89298 D1 -2.98645 0.00109 -0.00009 -0.00012 -0.00021 -2.98666 D2 1.11497 -0.00110 -0.00015 0.00001 -0.00014 1.11484 D3 -0.91595 0.00110 -0.00011 -0.00007 -0.00018 -0.91613 D4 -3.09771 -0.00109 -0.00017 0.00006 -0.00011 -3.09782 D5 1.18980 0.00109 -0.00009 -0.00009 -0.00018 1.18961 D6 -0.99196 -0.00110 -0.00015 0.00004 -0.00011 -0.99207 D7 -1.67552 -0.01698 -0.00000 0.00000 0.00000 -1.67552 D8 1.34487 -0.00300 0.00001 -0.00001 0.00000 1.34487 D9 0.48086 -0.01104 0.00006 -0.00015 -0.00008 0.48078 D10 -2.78193 0.00294 0.00007 -0.00014 -0.00008 -2.78201 D11 -1.12010 0.00118 -0.00002 -0.00016 -0.00018 -1.12028 D12 0.98718 0.00118 -0.00003 -0.00017 -0.00020 0.98697 D13 3.09719 0.00118 -0.00002 -0.00015 -0.00017 3.09702 D14 3.00220 -0.00118 -0.00004 -0.00015 -0.00019 3.00201 D15 -1.17371 -0.00118 -0.00004 -0.00017 -0.00021 -1.17392 D16 0.93631 -0.00118 -0.00004 -0.00015 -0.00018 0.93613 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-5.654146D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4718 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4115 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4715 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2053 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1047 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0959 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.1786 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.2128 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.3175 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.1315 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.2709 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.6668 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5288 -DE/DX = -0.0009 ! ! A8 A(1,2,9) 110.0638 -DE/DX = 0.0056 ! ! A9 A(3,2,9) 112.6014 -DE/DX = -0.0009 ! ! A10 A(2,3,4) 125.9178 -DE/DX = 0.0005 ! ! A11 A(2,3,8) 112.264 -DE/DX = 0.0005 ! ! A12 A(4,3,8) 121.4482 -DE/DX = 0.0005 ! ! A13 A(2,9,10) 108.1925 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.7808 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.5427 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0745 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.7189 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4585 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -171.1111 -DE/DX = 0.0011 ! ! D2 D(5,1,2,9) 63.8833 -DE/DX = -0.0011 ! ! D3 D(6,1,2,3) -52.4801 -DE/DX = 0.0011 ! ! D4 D(6,1,2,9) -177.4857 -DE/DX = -0.0011 ! ! D5 D(7,1,2,3) 68.1702 -DE/DX = 0.0011 ! ! D6 D(7,1,2,9) -56.8353 -DE/DX = -0.0011 ! ! D7 D(1,2,3,4) -96.0001 -DE/DX = -0.017 ! ! D8 D(1,2,3,8) 77.0555 -DE/DX = -0.003 ! ! D9 D(9,2,3,4) 27.5514 -DE/DX = -0.011 ! ! D10 D(9,2,3,8) -159.3931 -DE/DX = 0.0029 ! ! D11 D(1,2,9,10) -64.1771 -DE/DX = 0.0012 ! ! D12 D(1,2,9,11) 56.561 -DE/DX = 0.0012 ! ! D13 D(1,2,9,12) 177.4561 -DE/DX = 0.0012 ! ! D14 D(3,2,9,10) 172.0134 -DE/DX = -0.0012 ! ! D15 D(3,2,9,11) -67.2485 -DE/DX = -0.0012 ! ! D16 D(3,2,9,12) 53.6466 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01654114 RMS(Int)= 0.00981724 Iteration 2 RMS(Cart)= 0.00027514 RMS(Int)= 0.00981289 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00981289 Iteration 1 RMS(Cart)= 0.00657672 RMS(Int)= 0.00387914 Iteration 2 RMS(Cart)= 0.00260874 RMS(Int)= 0.00431755 Iteration 3 RMS(Cart)= 0.00103304 RMS(Int)= 0.00469581 Iteration 4 RMS(Cart)= 0.00040882 RMS(Int)= 0.00486934 Iteration 5 RMS(Cart)= 0.00016175 RMS(Int)= 0.00494123 Iteration 6 RMS(Cart)= 0.00006399 RMS(Int)= 0.00497015 Iteration 7 RMS(Cart)= 0.00002531 RMS(Int)= 0.00498167 Iteration 8 RMS(Cart)= 0.00001001 RMS(Int)= 0.00498623 Iteration 9 RMS(Cart)= 0.00000396 RMS(Int)= 0.00498804 Iteration 10 RMS(Cart)= 0.00000157 RMS(Int)= 0.00498876 Iteration 11 RMS(Cart)= 0.00000062 RMS(Int)= 0.00498904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135143 -0.261496 0.097654 2 7 0 0.125113 0.463326 1.351890 3 6 0 1.185156 -0.134723 2.066734 4 8 0 1.073517 -1.009335 2.888811 5 1 0 -0.849193 0.304351 -0.501550 6 1 0 0.787479 -0.362374 -0.478402 7 1 0 -0.539096 -1.263217 0.292189 8 1 0 2.171359 0.134980 1.648253 9 6 0 -1.128775 0.511255 2.120503 10 1 0 -1.851353 1.102940 1.556856 11 1 0 -1.549312 -0.483116 2.308869 12 1 0 -0.950437 0.997409 3.078613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471804 0.000000 3 C 2.374139 1.411509 0.000000 4 O 3.132200 2.330307 1.205496 0.000000 5 H 1.090457 2.099949 3.305668 4.113044 0.000000 6 H 1.092359 2.114350 2.586056 3.440711 1.767415 7 H 1.097482 2.131922 2.719476 3.067152 1.784224 8 H 2.807401 2.093505 1.104746 2.013380 3.711344 9 C 2.382512 1.471495 2.403009 2.784346 2.645021 10 H 2.633692 2.087471 3.318459 3.845865 2.424686 11 H 2.634096 2.148316 2.767187 2.737239 3.001454 12 H 3.337013 2.103241 2.620377 2.856473 3.648033 6 7 8 9 10 6 H 0.000000 7 H 1.779081 0.000000 8 H 2.585565 3.337728 0.000000 9 C 3.345080 2.615187 3.354920 0.000000 10 H 3.640447 2.986654 4.138540 1.090829 0.000000 11 H 3.639238 2.386649 3.829079 1.095950 1.781102 12 H 4.185894 3.611618 3.540525 1.089093 1.771590 11 12 11 H 0.000000 12 H 1.772882 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.9533115 4.5571728 3.4333879 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.0674189975 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.09D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.002076 0.025664 -0.006704 Rot= 0.999988 -0.004655 -0.000984 0.001141 Ang= -0.56 deg. 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) = -248.567260049 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010676546 0.005492339 -0.006726991 2 7 -0.015550369 -0.000152328 0.011078670 3 6 0.004047177 -0.022468527 -0.024510820 4 8 -0.000565143 0.012879584 0.013490043 5 1 0.000142079 0.000179283 0.000272243 6 1 -0.000073999 -0.000193537 -0.000465418 7 1 0.000231754 -0.000049784 0.000204591 8 1 0.000529949 0.002612871 0.002713432 9 6 0.000850797 0.001479724 0.003402402 10 1 0.000104467 0.000018199 0.000179971 11 1 0.000059166 -0.000044349 0.000013683 12 1 -0.000452424 0.000246525 0.000348194 ------------------------------------------------------------------- Cartesian Forces: Max 0.024510820 RMS 0.007553587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022133498 RMS 0.004454980 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00313 0.00465 0.02300 0.04627 0.06142 Eigenvalues --- 0.06450 0.06738 0.07370 0.12199 0.12528 Eigenvalues --- 0.13749 0.14850 0.15639 0.16974 0.17400 Eigenvalues --- 0.18930 0.20223 0.24454 0.31676 0.32047 Eigenvalues --- 0.32970 0.33899 0.34029 0.34274 0.35167 Eigenvalues --- 0.35678 0.36669 0.41692 0.863521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01341526D-03 EMin= 3.12527550D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02827578 RMS(Int)= 0.00099496 Iteration 2 RMS(Cart)= 0.00095119 RMS(Int)= 0.00027773 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00027773 Iteration 1 RMS(Cart)= 0.00002553 RMS(Int)= 0.00001490 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00001658 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00001802 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00001868 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78131 0.00111 0.00000 0.00320 0.00320 2.78451 R2 2.06067 -0.00015 0.00000 0.00002 0.00002 2.06068 R3 2.06426 0.00020 0.00000 0.00032 0.00032 2.06458 R4 2.07394 -0.00000 0.00000 0.00003 0.00003 2.07397 R5 2.66736 0.00176 0.00000 0.01342 0.01342 2.68078 R6 2.78072 0.00164 0.00000 0.00237 0.00237 2.78310 R7 2.27806 -0.00009 0.00000 -0.00276 -0.00276 2.27530 R8 2.08767 0.00008 0.00000 -0.00005 -0.00005 2.08762 R9 2.06137 -0.00015 0.00000 -0.00010 -0.00010 2.06127 R10 2.07105 0.00002 0.00000 0.00010 0.00010 2.07114 R11 2.05809 0.00034 0.00000 0.00064 0.00064 2.05873 A1 1.90552 -0.00051 0.00000 -0.00270 -0.00270 1.90282 A2 1.92359 0.00080 0.00000 -0.00021 -0.00021 1.92338 A3 1.94285 -0.00034 0.00000 0.00194 0.00194 1.94480 A4 1.88726 -0.00011 0.00000 -0.00071 -0.00071 1.88655 A5 1.90711 0.00036 0.00000 0.00126 0.00126 1.90838 A6 1.89659 -0.00019 0.00000 0.00037 0.00037 1.89696 A7 1.93448 -0.00380 0.00000 -0.02054 -0.02043 1.91405 A8 1.88650 0.01136 0.00000 0.02889 0.02877 1.91527 A9 1.97057 -0.00305 0.00000 -0.01224 -0.01206 1.95851 A10 2.19348 0.00269 0.00000 0.00472 0.00367 2.19714 A11 1.95534 0.00130 0.00000 0.00661 0.00555 1.96089 A12 2.11544 -0.00013 0.00000 0.00411 0.00304 2.11848 A13 1.88833 -0.00004 0.00000 -0.00109 -0.00109 1.88723 A14 1.96839 -0.00019 0.00000 0.00253 0.00253 1.97092 A15 1.91189 0.00073 0.00000 -0.00004 -0.00004 1.91185 A16 1.90368 0.00005 0.00000 -0.00031 -0.00031 1.90338 A17 1.89749 -0.00037 0.00000 -0.00254 -0.00254 1.89495 A18 1.89298 -0.00019 0.00000 0.00125 0.00124 1.89423 D1 -2.99347 0.00061 0.00000 -0.01083 -0.01091 -3.00438 D2 1.12162 -0.00084 0.00000 -0.00177 -0.00170 1.11992 D3 -0.92294 0.00064 0.00000 -0.01347 -0.01354 -0.93649 D4 -3.09104 -0.00081 0.00000 -0.00441 -0.00434 -3.09538 D5 1.18281 0.00071 0.00000 -0.01186 -0.01194 1.17088 D6 -0.98529 -0.00073 0.00000 -0.00280 -0.00273 -0.98802 D7 -1.57080 -0.02213 0.00000 0.00000 0.00000 -1.57080 D8 1.36366 -0.00127 0.00000 0.08393 0.08391 1.44758 D9 0.54857 -0.01234 0.00000 0.01382 0.01396 0.56253 D10 -2.80016 0.00853 0.00000 0.09774 0.09787 -2.70228 D11 -1.12758 0.00068 0.00000 0.00250 0.00246 -1.12511 D12 0.97967 0.00059 0.00000 0.00297 0.00293 0.98260 D13 3.08972 0.00073 0.00000 0.00621 0.00617 3.09589 D14 3.00932 -0.00060 0.00000 0.01608 0.01612 3.02544 D15 -1.16662 -0.00069 0.00000 0.01654 0.01658 -1.15004 D16 0.94343 -0.00055 0.00000 0.01979 0.01983 0.96326 Item Value Threshold Converged? Maximum Force 0.004702 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.085603 0.001800 NO RMS Displacement 0.028401 0.001200 NO Predicted change in Energy=-5.127105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132136 -0.269986 0.084225 2 7 0 0.113170 0.460688 1.340066 3 6 0 1.174621 -0.155528 2.051439 4 8 0 1.061619 -1.036238 2.864632 5 1 0 -0.849318 0.288814 -0.517863 6 1 0 0.794491 -0.358971 -0.487665 7 1 0 -0.524945 -1.276641 0.276189 8 1 0 2.166738 0.173153 1.693553 9 6 0 -1.127349 0.519552 2.131676 10 1 0 -1.858349 1.106427 1.573994 11 1 0 -1.547870 -0.470767 2.340602 12 1 0 -0.931357 1.019498 3.079572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473498 0.000000 3 C 2.364454 1.418610 0.000000 4 O 3.121354 2.337658 1.204036 0.000000 5 H 1.090467 2.099482 3.300770 4.104719 0.000000 6 H 1.092526 2.115808 2.575449 3.430444 1.767101 7 H 1.097498 2.134792 2.701283 3.045491 1.785045 8 H 2.840973 2.103514 1.104721 2.013788 3.741701 9 C 2.409539 1.472752 2.400258 2.783754 2.674061 10 H 2.663407 2.087722 3.319547 3.844862 2.462215 11 H 2.671302 2.151217 2.755894 2.720992 3.039040 12 H 3.357623 2.104563 2.621620 2.871272 3.671808 6 7 8 9 10 6 H 0.000000 7 H 1.779467 0.000000 8 H 2.631336 3.369863 0.000000 9 C 3.365445 2.651798 3.341100 0.000000 10 H 3.665432 3.023454 4.133596 1.090776 0.000000 11 H 3.673997 2.440822 3.825130 1.096002 1.780906 12 H 4.195702 3.646420 3.497934 1.089434 1.770208 11 12 11 H 0.000000 12 H 1.773995 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.8309439 4.5826942 3.4311331 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.8420929044 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.09D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.012544 0.001326 -0.014202 Rot= 0.999993 -0.002262 -0.000783 0.003031 Ang= -0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.567770142 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006639159 0.006180404 -0.004806582 2 7 -0.009686501 -0.003448399 0.011614115 3 6 0.004454324 -0.012798147 -0.017528836 4 8 -0.001360427 0.009969589 0.010553892 5 1 -0.000028667 -0.000018313 0.000004570 6 1 -0.000043457 0.000007422 0.000025769 7 1 0.000016634 -0.000046996 -0.000004211 8 1 0.000004548 0.000066790 0.000148186 9 6 -0.000017490 0.000018815 0.000036184 10 1 -0.000022577 0.000034610 0.000010424 11 1 0.000039060 -0.000012982 -0.000057391 12 1 0.000005394 0.000047206 0.000003879 ------------------------------------------------------------------- Cartesian Forces: Max 0.017528836 RMS 0.005399465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016274829 RMS 0.003116616 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.10D-04 DEPred=-5.13D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D+00 4.2370D-01 Trust test= 9.95D-01 RLast= 1.41D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00465 0.02295 0.04492 0.06139 Eigenvalues --- 0.06450 0.06738 0.07368 0.12268 0.12601 Eigenvalues --- 0.13777 0.14871 0.15645 0.16978 0.17406 Eigenvalues --- 0.18914 0.20246 0.24512 0.31680 0.32048 Eigenvalues --- 0.32975 0.33902 0.34031 0.34272 0.35166 Eigenvalues --- 0.35687 0.36682 0.41661 0.863541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.21434738D-06 EMin= 3.13131996D-03 Quartic linear search produced a step of 0.02376. Iteration 1 RMS(Cart)= 0.00310073 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78451 -0.00006 0.00008 -0.00075 -0.00068 2.78383 R2 2.06068 0.00001 0.00000 -0.00000 -0.00000 2.06068 R3 2.06458 -0.00005 0.00001 -0.00013 -0.00012 2.06445 R4 2.07397 0.00004 0.00000 0.00020 0.00020 2.07417 R5 2.68078 0.00010 0.00032 0.00000 0.00032 2.68111 R6 2.78310 -0.00001 0.00006 -0.00013 -0.00007 2.78302 R7 2.27530 -0.00004 -0.00007 -0.00001 -0.00007 2.27522 R8 2.08762 -0.00002 -0.00000 -0.00014 -0.00014 2.08748 R9 2.06127 0.00003 -0.00000 0.00010 0.00010 2.06137 R10 2.07114 -0.00002 0.00000 0.00001 0.00001 2.07116 R11 2.05873 0.00003 0.00002 0.00002 0.00004 2.05877 A1 1.90282 0.00001 -0.00006 -0.00008 -0.00015 1.90268 A2 1.92338 -0.00000 -0.00001 0.00007 0.00007 1.92345 A3 1.94480 0.00001 0.00005 0.00042 0.00047 1.94526 A4 1.88655 0.00001 -0.00002 0.00004 0.00002 1.88657 A5 1.90838 -0.00001 0.00003 -0.00032 -0.00029 1.90809 A6 1.89696 -0.00002 0.00001 -0.00015 -0.00014 1.89682 A7 1.91405 -0.00062 -0.00049 0.00301 0.00253 1.91657 A8 1.91527 0.00532 0.00068 -0.00052 0.00016 1.91542 A9 1.95851 -0.00092 -0.00029 0.00005 -0.00023 1.95828 A10 2.19714 0.00038 0.00009 -0.00078 -0.00072 2.19643 A11 1.96089 0.00061 0.00013 0.00097 0.00108 1.96197 A12 2.11848 0.00048 0.00007 0.00004 0.00009 2.11857 A13 1.88723 0.00004 -0.00003 0.00012 0.00010 1.88733 A14 1.97092 -0.00009 0.00006 -0.00040 -0.00034 1.97058 A15 1.91185 -0.00000 -0.00000 0.00008 0.00008 1.91193 A16 1.90338 0.00002 -0.00001 -0.00000 -0.00001 1.90337 A17 1.89495 -0.00003 -0.00006 -0.00020 -0.00026 1.89469 A18 1.89423 0.00006 0.00003 0.00040 0.00043 1.89466 D1 -3.00438 0.00097 -0.00026 -0.00408 -0.00434 -3.00872 D2 1.11992 -0.00102 -0.00004 -0.00581 -0.00585 1.11406 D3 -0.93649 0.00098 -0.00032 -0.00404 -0.00436 -0.94085 D4 -3.09538 -0.00101 -0.00010 -0.00577 -0.00587 -3.10125 D5 1.17088 0.00097 -0.00028 -0.00390 -0.00419 1.16669 D6 -0.98802 -0.00102 -0.00006 -0.00563 -0.00569 -0.99371 D7 -1.57080 -0.01627 0.00000 0.00000 -0.00000 -1.57080 D8 1.44758 -0.00275 0.00199 0.00221 0.00420 1.45178 D9 0.56253 -0.01055 0.00033 0.00150 0.00183 0.56436 D10 -2.70228 0.00298 0.00233 0.00371 0.00604 -2.69625 D11 -1.12511 0.00117 0.00006 -0.00013 -0.00008 -1.12519 D12 0.98260 0.00116 0.00007 -0.00031 -0.00024 0.98236 D13 3.09589 0.00118 0.00015 -0.00001 0.00014 3.09603 D14 3.02544 -0.00118 0.00038 -0.00364 -0.00326 3.02218 D15 -1.15004 -0.00118 0.00039 -0.00381 -0.00342 -1.15345 D16 0.96326 -0.00117 0.00047 -0.00351 -0.00304 0.96022 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.009289 0.001800 NO RMS Displacement 0.003100 0.001200 NO Predicted change in Energy=-1.658461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132920 -0.270696 0.083463 2 7 0 0.113730 0.458754 1.339332 3 6 0 1.175042 -0.156344 2.052218 4 8 0 1.060968 -1.036286 2.866035 5 1 0 -0.853492 0.286920 -0.515666 6 1 0 0.792235 -0.356114 -0.491223 7 1 0 -0.522380 -1.278919 0.274624 8 1 0 2.167691 0.174950 1.698468 9 6 0 -1.126562 0.519862 2.131057 10 1 0 -1.856474 1.108554 1.573764 11 1 0 -1.548962 -0.469824 2.339231 12 1 0 -0.929560 1.019142 3.079118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473140 0.000000 3 C 2.366398 1.418780 0.000000 4 O 3.123172 2.337354 1.203997 0.000000 5 H 1.090466 2.099062 3.302342 4.105110 0.000000 6 H 1.092461 2.115493 2.579834 3.435990 1.767062 7 H 1.097605 2.134888 2.702085 3.046518 1.784950 8 H 2.845988 2.104348 1.104647 2.013738 3.747329 9 C 2.409346 1.472713 2.400177 2.783357 2.670950 10 H 2.663450 2.087798 3.319485 3.844707 2.459018 11 H 2.670827 2.150952 2.756963 2.722156 3.034267 12 H 3.357420 2.104601 2.620237 2.869215 3.669388 6 7 8 9 10 6 H 0.000000 7 H 1.779411 0.000000 8 H 2.639821 3.373062 0.000000 9 C 3.365333 2.654618 3.340389 0.000000 10 H 3.664026 3.027805 4.132925 1.090829 0.000000 11 H 3.674996 2.443585 3.826201 1.096009 1.780950 12 H 4.195622 3.648571 3.494541 1.089454 1.770101 11 12 11 H 0.000000 12 H 1.774292 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.8354314 4.5791697 3.4298143 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.8303386787 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.10D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000457 -0.001934 0.000010 Rot= 1.000000 0.000189 0.000057 0.000162 Ang= 0.03 deg. 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) = -248.567771819 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006689342 0.005999507 -0.004794186 2 7 -0.009632874 -0.003201900 0.011619918 3 6 0.004292152 -0.012579551 -0.017313632 4 8 -0.001316338 0.009827471 0.010458444 5 1 -0.000002514 -0.000004981 0.000000031 6 1 0.000002260 -0.000008981 0.000002450 7 1 -0.000001726 0.000001815 0.000008376 8 1 -0.000005488 -0.000010894 -0.000010624 9 6 -0.000036332 -0.000042537 0.000029034 10 1 0.000005301 0.000008889 -0.000000461 11 1 0.000005536 0.000009040 -0.000004090 12 1 0.000000681 0.000002123 0.000004739 ------------------------------------------------------------------- Cartesian Forces: Max 0.017313632 RMS 0.005338325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016113026 RMS 0.003085103 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 46 out of 61 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 DE= -1.68D-06 DEPred=-1.66D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.0454D+00 4.7922D-02 Trust test= 1.01D+00 RLast= 1.60D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00312 0.00475 0.02276 0.04441 0.06133 Eigenvalues --- 0.06447 0.06728 0.07372 0.12085 0.12493 Eigenvalues --- 0.13832 0.14864 0.15637 0.16980 0.17370 Eigenvalues --- 0.18950 0.20297 0.24677 0.31746 0.32060 Eigenvalues --- 0.32994 0.33899 0.34028 0.34275 0.35152 Eigenvalues --- 0.35739 0.36687 0.41706 0.863651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.99565268D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95311 0.04689 Iteration 1 RMS(Cart)= 0.00052105 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000150 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78383 -0.00001 0.00003 -0.00005 -0.00002 2.78381 R2 2.06068 -0.00000 0.00000 0.00000 0.00000 2.06068 R3 2.06445 0.00000 0.00001 -0.00001 -0.00001 2.06445 R4 2.07417 0.00000 -0.00001 0.00001 0.00001 2.07418 R5 2.68111 -0.00003 -0.00002 -0.00011 -0.00012 2.68098 R6 2.78302 0.00003 0.00000 0.00015 0.00015 2.78318 R7 2.27522 0.00001 0.00000 0.00003 0.00003 2.27525 R8 2.08748 -0.00000 0.00001 -0.00001 -0.00000 2.08748 R9 2.06137 0.00000 -0.00000 0.00002 0.00001 2.06138 R10 2.07116 -0.00001 -0.00000 -0.00005 -0.00005 2.07111 R11 2.05877 0.00001 -0.00000 0.00000 0.00000 2.05877 A1 1.90268 0.00001 0.00001 0.00007 0.00007 1.90275 A2 1.92345 0.00001 -0.00000 0.00006 0.00006 1.92351 A3 1.94526 -0.00002 -0.00002 -0.00012 -0.00015 1.94512 A4 1.88657 0.00000 -0.00000 0.00009 0.00009 1.88666 A5 1.90809 -0.00000 0.00001 -0.00005 -0.00004 1.90805 A6 1.89682 0.00000 0.00001 -0.00004 -0.00003 1.89679 A7 1.91657 -0.00081 -0.00012 0.00019 0.00008 1.91665 A8 1.91542 0.00536 -0.00001 -0.00001 -0.00003 1.91540 A9 1.95828 -0.00085 0.00001 -0.00016 -0.00015 1.95813 A10 2.19643 0.00047 0.00003 0.00004 0.00007 2.19650 A11 1.96197 0.00045 -0.00005 -0.00000 -0.00005 1.96191 A12 2.11857 0.00046 -0.00000 -0.00005 -0.00006 2.11851 A13 1.88733 -0.00001 -0.00000 -0.00002 -0.00003 1.88730 A14 1.97058 0.00000 0.00002 -0.00005 -0.00004 1.97054 A15 1.91193 -0.00000 -0.00000 -0.00004 -0.00004 1.91188 A16 1.90337 0.00001 0.00000 0.00007 0.00007 1.90343 A17 1.89469 -0.00000 0.00001 -0.00002 -0.00001 1.89468 A18 1.89466 0.00000 -0.00002 0.00007 0.00005 1.89471 D1 -3.00872 0.00099 0.00020 0.00016 0.00037 -3.00835 D2 1.11406 -0.00100 0.00027 0.00025 0.00052 1.11459 D3 -0.94085 0.00100 0.00020 0.00035 0.00056 -0.94029 D4 -3.10125 -0.00099 0.00028 0.00044 0.00071 -3.10054 D5 1.16669 0.00100 0.00020 0.00026 0.00046 1.16715 D6 -0.99371 -0.00099 0.00027 0.00035 0.00061 -0.99310 D7 -1.57080 -0.01611 0.00000 0.00000 0.00000 -1.57080 D8 1.45178 -0.00289 -0.00020 -0.00022 -0.00041 1.45137 D9 0.56436 -0.01042 -0.00009 -0.00001 -0.00008 0.56428 D10 -2.69625 0.00281 -0.00028 -0.00021 -0.00050 -2.69674 D11 -1.12519 0.00109 0.00000 -0.00102 -0.00102 -1.12621 D12 0.98236 0.00109 0.00001 -0.00099 -0.00098 0.98138 D13 3.09603 0.00110 -0.00001 -0.00096 -0.00097 3.09506 D14 3.02218 -0.00110 0.00015 -0.00115 -0.00100 3.02118 D15 -1.15345 -0.00110 0.00016 -0.00112 -0.00096 -1.15441 D16 0.96022 -0.00110 0.00014 -0.00109 -0.00094 0.95928 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001625 0.001800 YES RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-1.232892D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4731 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0976 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4188 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4727 -DE/DX = 0.0 ! ! R7 R(3,4) 1.204 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1046 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.096 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0895 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0154 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.2055 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.4554 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.0927 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3256 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.68 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8116 -DE/DX = -0.0008 ! ! A8 A(1,2,9) 109.7457 -DE/DX = 0.0054 ! ! A9 A(3,2,9) 112.201 -DE/DX = -0.0009 ! ! A10 A(2,3,4) 125.846 -DE/DX = 0.0005 ! ! A11 A(2,3,8) 112.4125 -DE/DX = 0.0005 ! ! A12 A(4,3,8) 121.3851 -DE/DX = 0.0005 ! ! A13 A(2,9,10) 108.136 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.9057 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.5454 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0549 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5576 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5559 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -172.387 -DE/DX = 0.001 ! ! D2 D(5,1,2,9) 63.8312 -DE/DX = -0.001 ! ! D3 D(6,1,2,3) -53.9067 -DE/DX = 0.001 ! ! D4 D(6,1,2,9) -177.6885 -DE/DX = -0.001 ! ! D5 D(7,1,2,3) 66.8463 -DE/DX = 0.001 ! ! D6 D(7,1,2,9) -56.9355 -DE/DX = -0.001 ! ! D7 D(1,2,3,4) -90.0001 -DE/DX = -0.0161 ! ! D8 D(1,2,3,8) 83.1808 -DE/DX = -0.0029 ! ! D9 D(9,2,3,4) 32.3355 -DE/DX = -0.0104 ! ! D10 D(9,2,3,8) -154.4836 -DE/DX = 0.0028 ! ! D11 D(1,2,9,10) -64.4687 -DE/DX = 0.0011 ! ! D12 D(1,2,9,11) 56.2851 -DE/DX = 0.0011 ! ! D13 D(1,2,9,12) 177.3895 -DE/DX = 0.0011 ! ! D14 D(3,2,9,10) 173.1583 -DE/DX = -0.0011 ! ! D15 D(3,2,9,11) -66.0879 -DE/DX = -0.0011 ! ! D16 D(3,2,9,12) 55.0165 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01678098 RMS(Int)= 0.00980174 Iteration 2 RMS(Cart)= 0.00027269 RMS(Int)= 0.00979737 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00979737 Iteration 1 RMS(Cart)= 0.00664962 RMS(Int)= 0.00386079 Iteration 2 RMS(Cart)= 0.00262911 RMS(Int)= 0.00429670 Iteration 3 RMS(Cart)= 0.00103782 RMS(Int)= 0.00467150 Iteration 4 RMS(Cart)= 0.00040943 RMS(Int)= 0.00484285 Iteration 5 RMS(Cart)= 0.00016149 RMS(Int)= 0.00491361 Iteration 6 RMS(Cart)= 0.00006369 RMS(Int)= 0.00494198 Iteration 7 RMS(Cart)= 0.00002512 RMS(Int)= 0.00495324 Iteration 8 RMS(Cart)= 0.00000991 RMS(Int)= 0.00495769 Iteration 9 RMS(Cart)= 0.00000391 RMS(Int)= 0.00495944 Iteration 10 RMS(Cart)= 0.00000154 RMS(Int)= 0.00496014 Iteration 11 RMS(Cart)= 0.00000061 RMS(Int)= 0.00496041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138803 -0.269205 0.102293 2 7 0 0.127870 0.474100 1.345894 3 6 0 1.185106 -0.140950 2.064725 4 8 0 1.071343 -1.073340 2.818240 5 1 0 -0.860711 0.287146 -0.496406 6 1 0 0.779336 -0.370683 -0.480984 7 1 0 -0.535339 -1.271226 0.310818 8 1 0 2.177842 0.189265 1.710216 9 6 0 -1.125468 0.521722 2.117933 10 1 0 -1.851325 1.106430 1.551208 11 1 0 -1.542700 -0.472273 2.315615 12 1 0 -0.947836 1.019015 3.070868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473146 0.000000 3 C 2.370723 1.418716 0.000000 4 O 3.080172 2.335062 1.204192 0.000000 5 H 1.090466 2.099121 3.305756 4.070704 0.000000 6 H 1.092469 2.115550 2.588062 3.385835 1.767124 7 H 1.097620 2.134804 2.704376 2.984586 1.784936 8 H 2.857001 2.101487 1.104646 2.011524 3.756536 9 C 2.379471 1.472810 2.404313 2.803682 2.638161 10 H 2.631437 2.087871 3.322585 3.859891 2.417698 11 H 2.628870 2.150996 2.759284 2.728943 2.991536 12 H 3.335639 2.104664 2.628172 2.918708 3.642618 6 7 8 9 10 6 H 0.000000 7 H 1.779410 0.000000 8 H 2.659083 3.384184 0.000000 9 C 3.343507 2.613155 3.344939 0.000000 10 H 3.637588 2.987245 4.135294 1.090839 0.000000 11 H 3.636363 2.381662 3.827084 1.095986 1.780975 12 H 4.186889 3.610157 3.508521 1.089467 1.770113 11 12 11 H 0.000000 12 H 1.774320 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.8683929 4.5709948 3.4716253 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.0635031072 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.05D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.001484 0.025758 -0.007046 Rot= 0.999988 -0.004630 -0.001207 0.000751 Ang= -0.56 deg. 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) = -248.564552675 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010275410 0.004772996 -0.006585091 2 7 -0.015397800 -0.000405685 0.010756206 3 6 0.005449122 -0.020101761 -0.024716992 4 8 -0.001478562 0.011273792 0.013508036 5 1 0.000149612 0.000195469 0.000286230 6 1 -0.000095591 -0.000187586 -0.000441506 7 1 0.000230522 -0.000016786 0.000154635 8 1 0.000314011 0.002533350 0.003001143 9 6 0.000829254 0.001759996 0.003477434 10 1 0.000097251 0.000002858 0.000186717 11 1 0.000088261 -0.000069508 0.000017503 12 1 -0.000461491 0.000242866 0.000355687 ------------------------------------------------------------------- Cartesian Forces: Max 0.024716992 RMS 0.007290505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021145066 RMS 0.004277200 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00312 0.00475 0.02283 0.04503 0.06133 Eigenvalues --- 0.06444 0.06728 0.07372 0.12031 0.12491 Eigenvalues --- 0.13838 0.14837 0.15574 0.16982 0.17375 Eigenvalues --- 0.18958 0.20276 0.24689 0.31749 0.32062 Eigenvalues --- 0.32987 0.33900 0.34028 0.34275 0.35152 Eigenvalues --- 0.35741 0.36662 0.41720 0.863641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08902919D-03 EMin= 3.11625048D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03028412 RMS(Int)= 0.00118011 Iteration 2 RMS(Cart)= 0.00110678 RMS(Int)= 0.00031347 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00031347 Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00001228 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00001367 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00001486 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001540 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78384 0.00125 0.00000 0.00236 0.00236 2.78620 R2 2.06068 -0.00016 0.00000 0.00001 0.00001 2.06069 R3 2.06447 0.00017 0.00000 0.00006 0.00006 2.06453 R4 2.07420 -0.00004 0.00000 0.00020 0.00020 2.07440 R5 2.68098 0.00176 0.00000 0.01301 0.01301 2.69399 R6 2.78321 0.00171 0.00000 0.00353 0.00353 2.78674 R7 2.27559 -0.00014 0.00000 -0.00267 -0.00267 2.27292 R8 2.08748 0.00008 0.00000 -0.00028 -0.00028 2.08719 R9 2.06139 -0.00016 0.00000 0.00006 0.00006 2.06144 R10 2.07111 0.00003 0.00000 -0.00028 -0.00028 2.07083 R11 2.05879 0.00035 0.00000 0.00079 0.00079 2.05958 A1 1.90275 -0.00056 0.00000 -0.00252 -0.00252 1.90023 A2 1.92351 0.00078 0.00000 0.00002 0.00002 1.92353 A3 1.94512 -0.00026 0.00000 0.00178 0.00178 1.94690 A4 1.88666 -0.00010 0.00000 0.00010 0.00010 1.88676 A5 1.90805 0.00034 0.00000 0.00059 0.00060 1.90865 A6 1.89679 -0.00020 0.00000 0.00000 -0.00000 1.89679 A7 1.92184 -0.00368 0.00000 -0.01587 -0.01576 1.90608 A8 1.88051 0.01118 0.00000 0.03020 0.03013 1.91064 A9 1.96338 -0.00297 0.00000 -0.01310 -0.01297 1.95042 A10 2.19238 0.00250 0.00000 0.00371 0.00251 2.19489 A11 1.95790 0.00130 0.00000 0.00810 0.00689 1.96480 A12 2.11435 -0.00012 0.00000 0.00451 0.00330 2.11765 A13 1.88730 -0.00001 0.00000 -0.00113 -0.00113 1.88618 A14 1.97054 -0.00025 0.00000 0.00172 0.00172 1.97226 A15 1.91188 0.00075 0.00000 -0.00033 -0.00034 1.91155 A16 1.90342 0.00006 0.00000 0.00040 0.00040 1.90382 A17 1.89468 -0.00037 0.00000 -0.00300 -0.00300 1.89168 A18 1.89471 -0.00019 0.00000 0.00213 0.00213 1.89684 D1 -3.01491 0.00053 0.00000 -0.01113 -0.01118 -3.02609 D2 1.12112 -0.00074 0.00000 -0.00462 -0.00457 1.11655 D3 -0.94685 0.00053 0.00000 -0.01252 -0.01257 -0.95943 D4 -3.09401 -0.00073 0.00000 -0.00602 -0.00596 -3.09997 D5 1.16059 0.00064 0.00000 -0.01133 -0.01138 1.14921 D6 -0.98656 -0.00063 0.00000 -0.00482 -0.00477 -0.99133 D7 -1.46608 -0.02115 0.00000 0.00000 0.00000 -1.46608 D8 1.47032 -0.00108 0.00000 0.08975 0.08976 1.56008 D9 0.63172 -0.01147 0.00000 0.01867 0.01876 0.65048 D10 -2.71507 0.00860 0.00000 0.10841 0.10852 -2.60655 D11 -1.13334 0.00063 0.00000 0.00094 0.00090 -1.13244 D12 0.97424 0.00054 0.00000 0.00175 0.00171 0.97595 D13 3.08793 0.00066 0.00000 0.00538 0.00534 3.09327 D14 3.02833 -0.00052 0.00000 0.00846 0.00850 3.03683 D15 -1.14727 -0.00061 0.00000 0.00927 0.00931 -1.13797 D16 0.96642 -0.00049 0.00000 0.01290 0.01293 0.97935 Item Value Threshold Converged? Maximum Force 0.004909 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 0.105585 0.001800 NO RMS Displacement 0.030448 0.001200 NO Predicted change in Energy=-5.542104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136876 -0.278886 0.086447 2 7 0 0.116370 0.468575 1.331841 3 6 0 1.175677 -0.160351 2.049237 4 8 0 1.060501 -1.097218 2.794683 5 1 0 -0.863591 0.270319 -0.513040 6 1 0 0.784231 -0.367944 -0.494230 7 1 0 -0.521688 -1.286208 0.291941 8 1 0 2.169524 0.229529 1.766090 9 6 0 -1.122715 0.529665 2.129096 10 1 0 -1.856108 1.112797 1.570449 11 1 0 -1.541562 -0.459470 2.345987 12 1 0 -0.924449 1.039193 3.071920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474395 0.000000 3 C 2.364190 1.425600 0.000000 4 O 3.072120 2.341580 1.202778 0.000000 5 H 1.090471 2.098384 3.302932 4.063658 0.000000 6 H 1.092500 2.116681 2.581773 3.380106 1.767216 7 H 1.097728 2.137236 2.690110 2.966944 1.785405 8 H 2.898132 2.112144 1.104496 2.012012 3.794191 9 C 2.407913 1.474679 2.401063 2.802888 2.667449 10 H 2.663606 2.088690 3.322930 3.858694 2.456783 11 H 2.666697 2.153718 2.749713 2.716391 3.027585 12 H 3.357179 2.106367 2.625893 2.929357 3.666989 6 7 8 9 10 6 H 0.000000 7 H 1.779523 0.000000 8 H 2.717546 3.422455 0.000000 9 C 3.365112 2.652125 3.325761 0.000000 10 H 3.664271 3.028281 4.126033 1.090869 0.000000 11 H 3.672128 2.437774 3.818790 1.095839 1.781130 12 H 4.197266 3.646641 3.454477 1.089883 1.768565 11 12 11 H 0.000000 12 H 1.775893 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.7497405 4.5936536 3.4658473 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.8125553223 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.06D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.012812 -0.001433 -0.015233 Rot= 0.999994 -0.001833 -0.000962 0.002798 Ang= -0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.565109938 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006031767 0.005218356 -0.004366529 2 7 -0.009590482 -0.003297317 0.011002928 3 6 0.005144906 -0.010648934 -0.016613686 4 8 -0.001935080 0.008266818 0.010087818 5 1 0.000021929 0.000019635 -0.000022660 6 1 -0.000010642 0.000077209 -0.000001436 7 1 0.000016615 0.000001804 -0.000079967 8 1 0.000023909 0.000123909 0.000144909 9 6 0.000334159 0.000461693 -0.000162039 10 1 -0.000017958 -0.000063480 -0.000000505 11 1 0.000002511 -0.000109957 0.000022290 12 1 -0.000021634 -0.000049736 -0.000011123 ------------------------------------------------------------------- Cartesian Forces: Max 0.016613686 RMS 0.004990963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014826852 RMS 0.002837427 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.57D-04 DEPred=-5.54D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D+00 4.5148D-01 Trust test= 1.01D+00 RLast= 1.50D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00474 0.02233 0.04443 0.06132 Eigenvalues --- 0.06447 0.06729 0.07368 0.12057 0.12478 Eigenvalues --- 0.13871 0.14856 0.15587 0.16985 0.17351 Eigenvalues --- 0.18920 0.20326 0.24740 0.31766 0.32066 Eigenvalues --- 0.33004 0.33898 0.34028 0.34273 0.35156 Eigenvalues --- 0.35773 0.36692 0.41705 0.863631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.98057701D-06 EMin= 3.11564824D-03 Quartic linear search produced a step of 0.04182. Iteration 1 RMS(Cart)= 0.00348594 RMS(Int)= 0.00001616 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00001392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001392 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78620 0.00004 0.00010 -0.00073 -0.00063 2.78557 R2 2.06069 0.00001 0.00000 0.00005 0.00005 2.06074 R3 2.06453 -0.00002 0.00000 0.00000 0.00000 2.06453 R4 2.07440 -0.00002 0.00001 -0.00001 -0.00001 2.07440 R5 2.69399 0.00019 0.00054 0.00009 0.00063 2.69462 R6 2.78674 -0.00032 0.00015 -0.00156 -0.00141 2.78533 R7 2.27292 -0.00000 -0.00011 0.00003 -0.00009 2.27284 R8 2.08719 0.00003 -0.00001 0.00001 0.00000 2.08720 R9 2.06144 -0.00002 0.00000 -0.00008 -0.00008 2.06136 R10 2.07083 0.00010 -0.00001 0.00048 0.00046 2.07130 R11 2.05958 -0.00004 0.00003 -0.00005 -0.00002 2.05956 A1 1.90023 -0.00002 -0.00011 -0.00009 -0.00019 1.90004 A2 1.92353 -0.00008 0.00000 -0.00056 -0.00056 1.92297 A3 1.94690 0.00015 0.00007 0.00116 0.00123 1.94813 A4 1.88676 -0.00003 0.00000 -0.00065 -0.00064 1.88612 A5 1.90865 -0.00002 0.00002 -0.00007 -0.00005 1.90860 A6 1.89679 -0.00000 -0.00000 0.00016 0.00016 1.89695 A7 1.90608 -0.00066 -0.00066 0.00302 0.00236 1.90844 A8 1.91064 0.00503 0.00126 0.00074 0.00199 1.91263 A9 1.95042 -0.00076 -0.00054 0.00146 0.00091 1.95133 A10 2.19489 0.00038 0.00011 -0.00062 -0.00057 2.19432 A11 1.96480 0.00046 0.00029 0.00053 0.00077 1.96556 A12 2.11765 0.00041 0.00014 0.00021 0.00029 2.11795 A13 1.88618 0.00005 -0.00005 0.00038 0.00033 1.88651 A14 1.97226 -0.00008 0.00007 -0.00014 -0.00007 1.97219 A15 1.91155 0.00004 -0.00001 0.00040 0.00039 1.91194 A16 1.90382 -0.00000 0.00002 -0.00033 -0.00031 1.90351 A17 1.89168 0.00002 -0.00013 0.00038 0.00025 1.89193 A18 1.89684 -0.00001 0.00009 -0.00067 -0.00058 1.89626 D1 -3.02609 0.00096 -0.00047 0.00017 -0.00030 -3.02639 D2 1.11655 -0.00089 -0.00019 -0.00405 -0.00424 1.11231 D3 -0.95943 0.00087 -0.00053 -0.00100 -0.00153 -0.96095 D4 -3.09997 -0.00098 -0.00025 -0.00522 -0.00547 -3.10544 D5 1.14921 0.00091 -0.00048 -0.00041 -0.00089 1.14832 D6 -0.99133 -0.00094 -0.00020 -0.00463 -0.00483 -0.99616 D7 -1.46608 -0.01483 0.00000 0.00000 0.00000 -1.46608 D8 1.56008 -0.00253 0.00375 0.00124 0.00499 1.56507 D9 0.65048 -0.00945 0.00078 0.00393 0.00472 0.65520 D10 -2.60655 0.00285 0.00454 0.00516 0.00971 -2.59684 D11 -1.13244 0.00109 0.00004 0.00621 0.00625 -1.12619 D12 0.97595 0.00106 0.00007 0.00598 0.00605 0.98200 D13 3.09327 0.00102 0.00022 0.00532 0.00554 3.09881 D14 3.03683 -0.00099 0.00036 0.00096 0.00132 3.03814 D15 -1.13797 -0.00102 0.00039 0.00072 0.00111 -1.13685 D16 0.97935 -0.00106 0.00054 0.00006 0.00060 0.97996 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.010538 0.001800 NO RMS Displacement 0.003486 0.001200 NO Predicted change in Energy=-3.029755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137714 -0.279539 0.085315 2 7 0 0.115918 0.465338 1.331786 3 6 0 1.176035 -0.162317 2.049762 4 8 0 1.061246 -1.099712 2.794530 5 1 0 -0.865386 0.270511 -0.512282 6 1 0 0.783016 -0.365257 -0.496466 7 1 0 -0.521058 -1.288047 0.287697 8 1 0 2.169416 0.232360 1.771666 9 6 0 -1.122002 0.530299 2.129161 10 1 0 -1.855776 1.111151 1.568726 11 1 0 -1.541183 -0.457981 2.350497 12 1 0 -0.923198 1.043195 3.070031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474063 0.000000 3 C 2.366163 1.425934 0.000000 4 O 3.074091 2.341505 1.202733 0.000000 5 H 1.090497 2.097976 3.304362 4.065025 0.000000 6 H 1.092501 2.115990 2.584362 3.383414 1.766827 7 H 1.097725 2.137807 2.693003 2.970416 1.785394 8 H 2.903217 2.112966 1.104497 2.012140 3.798408 9 C 2.408727 1.473932 2.401457 2.804679 2.666564 10 H 2.662004 2.088252 3.323401 3.859991 2.453191 11 H 2.670696 2.153202 2.749752 2.716914 3.030331 12 H 3.357848 2.105986 2.626973 2.933593 3.665154 6 7 8 9 10 6 H 0.000000 7 H 1.779624 0.000000 8 H 2.724643 3.428186 0.000000 9 C 3.365268 2.656785 3.324155 0.000000 10 H 3.661697 3.029630 4.125001 1.090825 0.000000 11 H 3.676370 2.446387 3.818398 1.096084 1.781098 12 H 4.197000 3.652094 3.450719 1.089873 1.768683 11 12 11 H 0.000000 12 H 1.775716 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.7507884 4.5890064 3.4625521 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.7839685104 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.08D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000245 -0.001706 -0.000122 Rot= 1.000000 -0.000061 -0.000083 0.000221 Ang= -0.03 deg. 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) = -248.565113074 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006059684 0.005219559 -0.004320362 2 7 -0.009109649 -0.002993608 0.010725217 3 6 0.004877316 -0.010339267 -0.016273112 4 8 -0.001891273 0.008127005 0.009920987 5 1 0.000002887 0.000000671 -0.000003986 6 1 0.000000737 0.000006046 0.000003163 7 1 -0.000004763 -0.000001864 -0.000015126 8 1 0.000003598 -0.000004803 -0.000005998 9 6 0.000091501 0.000021613 -0.000003590 10 1 -0.000017159 -0.000012734 0.000001320 11 1 -0.000012797 -0.000016139 -0.000016201 12 1 -0.000000082 -0.000006479 -0.000012312 ------------------------------------------------------------------- Cartesian Forces: Max 0.016273112 RMS 0.004868183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014526049 RMS 0.002779053 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 47 out of 61 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 DE= -3.14D-06 DEPred=-3.03D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 5.0454D+00 5.5554D-02 Trust test= 1.03D+00 RLast= 1.85D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00312 0.00476 0.02232 0.04389 0.06142 Eigenvalues --- 0.06460 0.06690 0.07350 0.12059 0.12455 Eigenvalues --- 0.13841 0.14859 0.15524 0.16980 0.17328 Eigenvalues --- 0.18862 0.20332 0.24826 0.31673 0.32074 Eigenvalues --- 0.32839 0.33903 0.34028 0.34272 0.35127 Eigenvalues --- 0.35675 0.36528 0.41760 0.863711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.11945264D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93889 0.06111 Iteration 1 RMS(Cart)= 0.00026264 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78557 -0.00001 0.00004 -0.00010 -0.00006 2.78551 R2 2.06074 0.00000 -0.00000 0.00002 0.00001 2.06076 R3 2.06453 -0.00000 -0.00000 -0.00001 -0.00001 2.06452 R4 2.07440 0.00000 0.00000 0.00001 0.00001 2.07441 R5 2.69462 -0.00000 -0.00004 0.00008 0.00004 2.69467 R6 2.78533 -0.00007 0.00009 -0.00030 -0.00021 2.78512 R7 2.27284 -0.00001 0.00001 -0.00003 -0.00002 2.27281 R8 2.08720 0.00000 -0.00000 0.00002 0.00002 2.08721 R9 2.06136 0.00000 0.00001 0.00002 0.00002 2.06139 R10 2.07130 0.00001 -0.00003 0.00009 0.00006 2.07136 R11 2.05956 -0.00001 0.00000 -0.00005 -0.00004 2.05952 A1 1.90004 -0.00000 0.00001 -0.00001 0.00000 1.90004 A2 1.92297 -0.00001 0.00003 -0.00007 -0.00004 1.92293 A3 1.94813 0.00002 -0.00008 0.00022 0.00015 1.94828 A4 1.88612 -0.00000 0.00004 -0.00010 -0.00006 1.88606 A5 1.90860 -0.00001 0.00000 -0.00007 -0.00007 1.90853 A6 1.89695 -0.00000 -0.00001 0.00002 0.00001 1.89696 A7 1.90844 -0.00073 -0.00014 0.00005 -0.00009 1.90834 A8 1.91263 0.00489 -0.00012 0.00020 0.00007 1.91270 A9 1.95133 -0.00076 -0.00006 -0.00009 -0.00014 1.95119 A10 2.19432 0.00042 0.00003 0.00010 0.00013 2.19445 A11 1.96556 0.00037 -0.00005 -0.00003 -0.00008 1.96548 A12 2.11795 0.00037 -0.00002 -0.00006 -0.00008 2.11787 A13 1.88651 0.00002 -0.00002 0.00016 0.00013 1.88664 A14 1.97219 -0.00001 0.00000 -0.00006 -0.00006 1.97213 A15 1.91194 -0.00000 -0.00002 0.00005 0.00003 1.91197 A16 1.90351 -0.00002 0.00002 -0.00025 -0.00023 1.90328 A17 1.89193 0.00000 -0.00002 0.00007 0.00005 1.89198 A18 1.89626 0.00001 0.00004 0.00004 0.00008 1.89634 D1 -3.02639 0.00088 0.00002 0.00025 0.00027 -3.02612 D2 1.11231 -0.00087 0.00026 0.00020 0.00046 1.11277 D3 -0.96095 0.00087 0.00009 0.00009 0.00018 -0.96078 D4 -3.10544 -0.00088 0.00033 0.00004 0.00037 -3.10507 D5 1.14832 0.00088 0.00005 0.00021 0.00026 1.14858 D6 -0.99616 -0.00087 0.00030 0.00016 0.00046 -0.99571 D7 -1.46608 -0.01453 -0.00000 0.00000 0.00000 -1.46608 D8 1.56507 -0.00261 -0.00030 0.00005 -0.00025 1.56482 D9 0.65520 -0.00936 -0.00029 0.00021 -0.00007 0.65513 D10 -2.59684 0.00256 -0.00059 0.00028 -0.00032 -2.59716 D11 -1.12619 0.00097 -0.00038 0.00001 -0.00037 -1.12656 D12 0.98200 0.00096 -0.00037 -0.00024 -0.00061 0.98139 D13 3.09881 0.00096 -0.00034 -0.00019 -0.00053 3.09828 D14 3.03814 -0.00096 -0.00008 -0.00012 -0.00020 3.03794 D15 -1.13685 -0.00097 -0.00007 -0.00037 -0.00044 -1.13730 D16 0.97996 -0.00097 -0.00004 -0.00032 -0.00036 0.97960 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-3.066906D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4741 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4259 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4739 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.2027 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1045 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0961 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.864 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.1781 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.6195 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.0664 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3546 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.6874 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3455 -DE/DX = -0.0007 ! ! A8 A(1,2,9) 109.5857 -DE/DX = 0.0049 ! ! A9 A(3,2,9) 111.803 -DE/DX = -0.0008 ! ! A10 A(2,3,4) 125.7253 -DE/DX = 0.0004 ! ! A11 A(2,3,8) 112.6186 -DE/DX = 0.0004 ! ! A12 A(4,3,8) 121.3493 -DE/DX = 0.0004 ! ! A13 A(2,9,10) 108.0889 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.9983 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.5459 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0631 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.3997 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6478 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -173.3994 -DE/DX = 0.0009 ! ! D2 D(5,1,2,9) 63.7305 -DE/DX = -0.0009 ! ! D3 D(6,1,2,3) -55.0586 -DE/DX = 0.0009 ! ! D4 D(6,1,2,9) -177.9287 -DE/DX = -0.0009 ! ! D5 D(7,1,2,3) 65.7941 -DE/DX = 0.0009 ! ! D6 D(7,1,2,9) -57.0759 -DE/DX = -0.0009 ! ! D7 D(1,2,3,4) -84.0001 -DE/DX = -0.0145 ! ! D8 D(1,2,3,8) 89.6718 -DE/DX = -0.0026 ! ! D9 D(9,2,3,4) 37.5401 -DE/DX = -0.0094 ! ! D10 D(9,2,3,8) -148.788 -DE/DX = 0.0026 ! ! D11 D(1,2,9,10) -64.5257 -DE/DX = 0.001 ! ! D12 D(1,2,9,11) 56.2644 -DE/DX = 0.001 ! ! D13 D(1,2,9,12) 177.5487 -DE/DX = 0.001 ! ! D14 D(3,2,9,10) 174.0729 -DE/DX = -0.001 ! ! D15 D(3,2,9,11) -65.137 -DE/DX = -0.001 ! ! D16 D(3,2,9,12) 56.1473 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01698860 RMS(Int)= 0.00978931 Iteration 2 RMS(Cart)= 0.00027052 RMS(Int)= 0.00978494 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00978494 Iteration 1 RMS(Cart)= 0.00671277 RMS(Int)= 0.00384608 Iteration 2 RMS(Cart)= 0.00264680 RMS(Int)= 0.00427997 Iteration 3 RMS(Cart)= 0.00104201 RMS(Int)= 0.00465197 Iteration 4 RMS(Cart)= 0.00041000 RMS(Int)= 0.00482154 Iteration 5 RMS(Cart)= 0.00016129 RMS(Int)= 0.00489136 Iteration 6 RMS(Cart)= 0.00006344 RMS(Int)= 0.00491928 Iteration 7 RMS(Cart)= 0.00002496 RMS(Int)= 0.00493033 Iteration 8 RMS(Cart)= 0.00000982 RMS(Int)= 0.00493469 Iteration 9 RMS(Cart)= 0.00000386 RMS(Int)= 0.00493641 Iteration 10 RMS(Cart)= 0.00000152 RMS(Int)= 0.00493708 Iteration 11 RMS(Cart)= 0.00000060 RMS(Int)= 0.00493735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143751 -0.277986 0.104596 2 7 0 0.130030 0.480121 1.338747 3 6 0 1.185390 -0.148415 2.062979 4 8 0 1.075190 -1.133770 2.744082 5 1 0 -0.872159 0.271607 -0.492539 6 1 0 0.770034 -0.380110 -0.485442 7 1 0 -0.534835 -1.280040 0.323632 8 1 0 2.179248 0.244980 1.784736 9 6 0 -1.121223 0.532082 2.115832 10 1 0 -1.850574 1.108913 1.545525 11 1 0 -1.535923 -0.460432 2.326590 12 1 0 -0.942113 1.043047 3.061684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474045 0.000000 3 C 2.370373 1.425957 0.000000 4 O 3.030688 2.339431 1.202901 0.000000 5 H 1.090505 2.097968 3.307657 4.030257 0.000000 6 H 1.092509 2.115955 2.592422 3.330307 1.766800 7 H 1.097741 2.137913 2.695381 2.910697 1.785365 8 H 2.914221 2.110329 1.104505 2.010034 3.807594 9 C 2.378389 1.473837 2.405479 2.827365 2.633150 10 H 2.629260 2.088284 3.326516 3.876373 2.410825 11 H 2.628438 2.153108 2.751798 2.728662 2.987298 12 H 3.335698 2.105918 2.635007 2.984781 3.637652 6 7 8 9 10 6 H 0.000000 7 H 1.779651 0.000000 8 H 2.744144 3.439005 0.000000 9 C 3.342989 2.615266 3.329438 0.000000 10 H 3.634501 2.988526 4.128325 1.090843 0.000000 11 H 3.637501 2.384486 3.820171 1.096120 1.780986 12 H 4.187949 3.613798 3.465602 1.089863 1.768722 11 12 11 H 0.000000 12 H 1.775788 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.7993842 4.5757580 3.5024144 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.0189615817 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.01D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000975 0.025732 -0.007274 Rot= 0.999988 -0.004620 -0.001425 0.000413 Ang= -0.56 deg. 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) = -248.562189565 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009510604 0.003847041 -0.006204149 2 7 -0.014696943 -0.000716199 0.009860334 3 6 0.006556415 -0.017118306 -0.023781053 4 8 -0.002238594 0.009319709 0.012797078 5 1 0.000153332 0.000207849 0.000293757 6 1 -0.000117458 -0.000178464 -0.000406324 7 1 0.000219180 0.000030958 0.000095127 8 1 0.000022866 0.002430012 0.003271884 9 6 0.000857111 0.002071021 0.003511889 10 1 0.000080042 -0.000017038 0.000193053 11 1 0.000121737 -0.000104958 0.000007551 12 1 -0.000468292 0.000228376 0.000360853 ------------------------------------------------------------------- Cartesian Forces: Max 0.023781053 RMS 0.006769084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019381024 RMS 0.003958129 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00312 0.00476 0.02237 0.04450 0.06141 Eigenvalues --- 0.06457 0.06690 0.07349 0.12006 0.12456 Eigenvalues --- 0.13844 0.14829 0.15460 0.16982 0.17336 Eigenvalues --- 0.18870 0.20313 0.24837 0.31677 0.32075 Eigenvalues --- 0.32830 0.33904 0.34028 0.34272 0.35127 Eigenvalues --- 0.35676 0.36503 0.41774 0.863701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19240032D-03 EMin= 3.12338555D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03379398 RMS(Int)= 0.00144199 Iteration 2 RMS(Cart)= 0.00133914 RMS(Int)= 0.00035986 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00035986 Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000983 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78554 0.00139 0.00000 0.00114 0.00114 2.78668 R2 2.06076 -0.00016 0.00000 0.00018 0.00018 2.06093 R3 2.06454 0.00014 0.00000 -0.00009 -0.00009 2.06445 R4 2.07443 -0.00009 0.00000 0.00014 0.00014 2.07457 R5 2.69467 0.00166 0.00000 0.01377 0.01377 2.70843 R6 2.78515 0.00172 0.00000 0.00003 0.00003 2.78518 R7 2.27315 -0.00018 0.00000 -0.00294 -0.00294 2.27021 R8 2.08721 0.00006 0.00000 -0.00019 -0.00019 2.08702 R9 2.06139 -0.00016 0.00000 0.00015 0.00015 2.06154 R10 2.07137 0.00005 0.00000 0.00084 0.00084 2.07220 R11 2.05954 0.00034 0.00000 0.00042 0.00042 2.05996 A1 1.90004 -0.00059 0.00000 -0.00288 -0.00288 1.89716 A2 1.92294 0.00075 0.00000 -0.00123 -0.00124 1.92170 A3 1.94828 -0.00018 0.00000 0.00478 0.00478 1.95306 A4 1.88605 -0.00009 0.00000 -0.00096 -0.00096 1.88509 A5 1.90852 0.00032 0.00000 -0.00022 -0.00022 1.90830 A6 1.89697 -0.00020 0.00000 0.00035 0.00035 1.89732 A7 1.91347 -0.00348 0.00000 -0.01178 -0.01170 1.90177 A8 1.87747 0.01066 0.00000 0.03396 0.03394 1.91142 A9 1.95636 -0.00287 0.00000 -0.01227 -0.01219 1.94417 A10 2.19056 0.00222 0.00000 0.00333 0.00194 2.19250 A11 1.96170 0.00119 0.00000 0.00854 0.00715 1.96885 A12 2.11394 -0.00013 0.00000 0.00493 0.00354 2.11748 A13 1.88665 0.00004 0.00000 0.00066 0.00066 1.88730 A14 1.97214 -0.00034 0.00000 0.00078 0.00078 1.97291 A15 1.91197 0.00077 0.00000 0.00050 0.00050 1.91247 A16 1.90326 0.00006 0.00000 -0.00194 -0.00194 1.90133 A17 1.89199 -0.00037 0.00000 -0.00215 -0.00215 1.88983 A18 1.89634 -0.00018 0.00000 0.00198 0.00198 1.89832 D1 -3.03251 0.00043 0.00000 -0.00622 -0.00624 -3.03875 D2 1.11914 -0.00061 0.00000 -0.00529 -0.00527 1.11387 D3 -0.96717 0.00041 0.00000 -0.00983 -0.00985 -0.97702 D4 -3.09870 -0.00063 0.00000 -0.00890 -0.00888 -3.10759 D5 1.14220 0.00054 0.00000 -0.00705 -0.00707 1.13513 D6 -0.98933 -0.00050 0.00000 -0.00612 -0.00610 -0.99543 D7 -1.36136 -0.01938 0.00000 0.00000 -0.00000 -1.36136 D8 1.58385 -0.00072 0.00000 0.09664 0.09669 1.68054 D9 0.72235 -0.01016 0.00000 0.02690 0.02692 0.74927 D10 -2.61562 0.00850 0.00000 0.12354 0.12361 -2.49202 D11 -1.13354 0.00057 0.00000 0.00759 0.00756 -1.12598 D12 0.97440 0.00046 0.00000 0.00610 0.00607 0.98047 D13 3.09129 0.00055 0.00000 0.00951 0.00949 3.10078 D14 3.04494 -0.00040 0.00000 0.00727 0.00730 3.05223 D15 -1.13031 -0.00051 0.00000 0.00578 0.00580 -1.12450 D16 0.98659 -0.00042 0.00000 0.00919 0.00922 0.99581 Item Value Threshold Converged? Maximum Force 0.005096 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.125967 0.001800 NO RMS Displacement 0.033980 0.001200 NO Predicted change in Energy=-6.119236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143304 -0.289256 0.086783 2 7 0 0.117333 0.470317 1.323596 3 6 0 1.177150 -0.167704 2.047404 4 8 0 1.068329 -1.157078 2.720102 5 1 0 -0.875108 0.255740 -0.510585 6 1 0 0.773818 -0.377092 -0.500282 7 1 0 -0.524246 -1.297019 0.297713 8 1 0 2.164053 0.287614 1.851395 9 6 0 -1.116109 0.540838 2.127269 10 1 0 -1.855275 1.113473 1.565280 11 1 0 -1.533086 -0.446065 2.360941 12 1 0 -0.914242 1.066230 3.060806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474649 0.000000 3 C 2.366941 1.433241 0.000000 4 O 3.025812 2.345855 1.201343 0.000000 5 H 1.090599 2.096474 3.306717 4.026207 0.000000 6 H 1.092461 2.115562 2.587899 3.326558 1.766221 7 H 1.097813 2.141853 2.689148 2.902387 1.785360 8 H 2.961508 2.121559 1.104405 2.010571 3.849216 9 C 2.408108 1.473853 2.401550 2.829512 2.664139 10 H 2.661662 2.088838 3.327080 3.877690 2.450643 11 H 2.669809 2.154002 2.742475 2.720643 3.028387 12 H 3.358050 2.106457 2.631253 2.998293 3.662412 6 7 8 9 10 6 H 0.000000 7 H 1.779896 0.000000 8 H 2.811578 3.485962 0.000000 9 C 3.364288 2.659942 3.301467 0.000000 10 H 3.660663 3.031309 4.113259 1.090921 0.000000 11 H 3.676024 2.449243 3.803519 1.096563 1.780180 12 H 4.196912 3.656737 3.397766 1.090082 1.767590 11 12 11 H 0.000000 12 H 1.777587 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6865773 4.5936831 3.4905104 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.7451657887 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.05D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.013833 -0.004544 -0.015906 Rot= 0.999994 -0.001550 -0.001379 0.002611 Ang= -0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.562803814 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005110398 0.004501135 -0.004029542 2 7 -0.007707395 -0.003401843 0.009231628 3 6 0.005161482 -0.007548882 -0.014628616 4 8 -0.002354156 0.006069996 0.008882314 5 1 -0.000015863 -0.000016155 -0.000005785 6 1 -0.000008356 -0.000016492 -0.000002754 7 1 0.000050379 0.000039520 0.000085022 8 1 -0.000046225 0.000140428 0.000172782 9 6 -0.000377868 0.000055614 0.000108408 10 1 0.000089044 0.000077425 -0.000009795 11 1 0.000133774 0.000067078 0.000094159 12 1 -0.000035212 0.000032175 0.000102179 ------------------------------------------------------------------- Cartesian Forces: Max 0.014628616 RMS 0.004209770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012440263 RMS 0.002380805 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.14D-04 DEPred=-6.12D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D+00 5.0011D-01 Trust test= 1.00D+00 RLast= 1.67D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00476 0.02159 0.04437 0.06139 Eigenvalues --- 0.06458 0.06689 0.07346 0.12094 0.12505 Eigenvalues --- 0.13829 0.14865 0.15550 0.16985 0.17350 Eigenvalues --- 0.18890 0.20221 0.24840 0.31603 0.32074 Eigenvalues --- 0.32836 0.33902 0.34030 0.34274 0.35117 Eigenvalues --- 0.35630 0.36524 0.41780 0.863691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.16567455D-06 EMin= 3.12282433D-03 Quartic linear search produced a step of 0.04983. Iteration 1 RMS(Cart)= 0.00392020 RMS(Int)= 0.00002286 Iteration 2 RMS(Cart)= 0.00001481 RMS(Int)= 0.00001932 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001932 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78668 0.00009 0.00006 -0.00059 -0.00053 2.78615 R2 2.06093 0.00001 0.00001 -0.00001 -0.00000 2.06093 R3 2.06445 -0.00001 -0.00000 -0.00005 -0.00005 2.06440 R4 2.07457 -0.00004 0.00001 -0.00005 -0.00004 2.07453 R5 2.70843 -0.00018 0.00069 -0.00155 -0.00086 2.70757 R6 2.78518 0.00033 0.00000 0.00075 0.00075 2.78593 R7 2.27021 0.00019 -0.00015 0.00045 0.00031 2.27051 R8 2.08702 -0.00001 -0.00001 -0.00006 -0.00007 2.08695 R9 2.06154 -0.00002 0.00001 -0.00009 -0.00008 2.06146 R10 2.07220 -0.00009 0.00004 -0.00036 -0.00032 2.07189 R11 2.05996 0.00010 0.00002 0.00031 0.00033 2.06029 A1 1.89716 0.00005 -0.00014 0.00053 0.00039 1.89755 A2 1.92170 0.00005 -0.00006 0.00006 -0.00000 1.92170 A3 1.95306 -0.00016 0.00024 -0.00096 -0.00072 1.95234 A4 1.88509 -0.00000 -0.00005 0.00043 0.00038 1.88547 A5 1.90830 0.00004 -0.00001 0.00013 0.00012 1.90842 A6 1.89732 0.00002 0.00002 -0.00014 -0.00012 1.89719 A7 1.90177 -0.00047 -0.00058 0.00450 0.00392 1.90569 A8 1.91142 0.00430 0.00169 0.00077 0.00246 1.91387 A9 1.94417 -0.00074 -0.00061 0.00109 0.00047 1.94464 A10 2.19250 0.00018 0.00010 -0.00074 -0.00072 2.19178 A11 1.96885 0.00036 0.00036 0.00070 0.00098 1.96983 A12 2.11748 0.00037 0.00018 0.00015 0.00025 2.11773 A13 1.88730 -0.00009 0.00003 -0.00052 -0.00049 1.88682 A14 1.97291 -0.00002 0.00004 0.00003 0.00006 1.97298 A15 1.91247 0.00007 0.00002 -0.00009 -0.00007 1.91240 A16 1.90133 0.00013 -0.00010 0.00158 0.00148 1.90281 A17 1.88983 -0.00002 -0.00011 -0.00032 -0.00043 1.88940 A18 1.89832 -0.00007 0.00010 -0.00067 -0.00057 1.89775 D1 -3.03875 0.00071 -0.00031 0.00096 0.00065 -3.03810 D2 1.11387 -0.00078 -0.00026 -0.00372 -0.00399 1.10988 D3 -0.97702 0.00077 -0.00049 0.00183 0.00134 -0.97569 D4 -3.10759 -0.00073 -0.00044 -0.00285 -0.00330 -3.11088 D5 1.13513 0.00073 -0.00035 0.00105 0.00070 1.13583 D6 -0.99543 -0.00077 -0.00030 -0.00363 -0.00393 -0.99937 D7 -1.36136 -0.01244 -0.00000 0.00000 0.00000 -1.36136 D8 1.68054 -0.00210 0.00482 0.00128 0.00610 1.68664 D9 0.74927 -0.00785 0.00134 0.00464 0.00598 0.75525 D10 -2.49202 0.00250 0.00616 0.00591 0.01208 -2.47994 D11 -1.12598 0.00087 0.00038 0.00567 0.00604 -1.11994 D12 0.98047 0.00097 0.00030 0.00731 0.00761 0.98807 D13 3.10078 0.00091 0.00047 0.00640 0.00687 3.10765 D14 3.05223 -0.00093 0.00036 -0.00118 -0.00082 3.05142 D15 -1.12450 -0.00084 0.00029 0.00046 0.00075 -1.12376 D16 0.99581 -0.00089 0.00046 -0.00045 0.00002 0.99582 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.013482 0.001800 NO RMS Displacement 0.003919 0.001200 NO Predicted change in Energy=-4.616211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144056 -0.289749 0.084424 2 7 0 0.117187 0.466109 1.323048 3 6 0 1.177407 -0.169263 2.047696 4 8 0 1.069452 -1.159362 2.719754 5 1 0 -0.876287 0.256579 -0.511197 6 1 0 0.772851 -0.376342 -0.503109 7 1 0 -0.524725 -1.297995 0.293423 8 1 0 2.162904 0.291863 1.858529 9 6 0 -1.115747 0.540731 2.127855 10 1 0 -1.854468 1.112232 1.564209 11 1 0 -1.532663 -0.444780 2.366664 12 1 0 -0.912541 1.069978 3.059125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474367 0.000000 3 C 2.369644 1.432786 0.000000 4 O 3.028826 2.345155 1.201504 0.000000 5 H 1.090597 2.096509 3.308615 4.028626 0.000000 6 H 1.092434 2.115294 2.590975 3.329855 1.766440 7 H 1.097792 2.141084 2.692352 2.906493 1.785415 8 H 2.967791 2.121806 1.104367 2.010821 3.854028 9 C 2.410289 1.474249 2.401889 2.831211 2.665085 10 H 2.660982 2.088793 3.326898 3.878754 2.448733 11 H 2.675983 2.154265 2.742650 2.721452 3.033945 12 H 3.359803 2.106884 2.631842 3.002237 3.661985 6 7 8 9 10 6 H 0.000000 7 H 1.779778 0.000000 8 H 2.820653 3.492930 0.000000 9 C 3.365977 2.663712 3.299095 0.000000 10 H 3.659571 3.031882 4.110828 1.090880 0.000000 11 H 3.681804 2.458098 3.802376 1.096395 1.780949 12 H 4.197845 3.661531 3.391940 1.090256 1.767423 11 12 11 H 0.000000 12 H 1.777230 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6832289 4.5893118 3.4859672 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6993171141 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.06D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000262 -0.001908 -0.000526 Rot= 1.000000 -0.000079 -0.000100 0.000115 Ang= -0.02 deg. 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) = -248.562808510 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005049476 0.004255521 -0.003606247 2 7 -0.007815543 -0.002699153 0.009023514 3 6 0.004975493 -0.007575564 -0.013990439 4 8 -0.002225868 0.006073224 0.008560932 5 1 0.000004665 -0.000004674 0.000012365 6 1 0.000000497 0.000001145 -0.000000236 7 1 -0.000000064 -0.000022225 -0.000019378 8 1 -0.000007343 -0.000005348 0.000007936 9 6 -0.000019150 -0.000002060 0.000001322 10 1 0.000025514 0.000003977 -0.000004820 11 1 0.000007389 -0.000015840 0.000007792 12 1 0.000004935 -0.000009003 0.000007257 ------------------------------------------------------------------- Cartesian Forces: Max 0.013990439 RMS 0.004080481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012042870 RMS 0.002302868 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 48 out of 61 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 DE= -4.70D-06 DEPred=-4.62D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D+00 6.2595D-02 Trust test= 1.02D+00 RLast= 2.09D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00316 0.00471 0.02138 0.04372 0.06136 Eigenvalues --- 0.06444 0.06691 0.07344 0.12011 0.12566 Eigenvalues --- 0.13812 0.14875 0.15562 0.16974 0.17453 Eigenvalues --- 0.18886 0.20199 0.24841 0.31678 0.32074 Eigenvalues --- 0.32824 0.33899 0.34042 0.34277 0.35068 Eigenvalues --- 0.35657 0.36542 0.41811 0.864471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.35867617D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95686 0.04314 Iteration 1 RMS(Cart)= 0.00069711 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78615 -0.00003 0.00002 -0.00012 -0.00009 2.78606 R2 2.06093 -0.00001 0.00000 -0.00003 -0.00003 2.06090 R3 2.06440 -0.00000 0.00000 -0.00000 0.00000 2.06440 R4 2.07453 0.00002 0.00000 0.00006 0.00006 2.07459 R5 2.70757 -0.00004 0.00004 -0.00011 -0.00007 2.70750 R6 2.78593 -0.00001 -0.00003 0.00008 0.00005 2.78597 R7 2.27051 -0.00002 -0.00001 0.00001 -0.00001 2.27051 R8 2.08695 -0.00001 0.00000 -0.00003 -0.00003 2.08692 R9 2.06146 -0.00001 0.00000 -0.00004 -0.00004 2.06143 R10 2.07189 0.00001 0.00001 0.00001 0.00002 2.07191 R11 2.06029 0.00000 -0.00001 0.00001 -0.00001 2.06028 A1 1.89755 -0.00001 -0.00002 -0.00008 -0.00010 1.89745 A2 1.92170 -0.00000 0.00000 0.00001 0.00001 1.92171 A3 1.95234 0.00003 0.00003 0.00023 0.00026 1.95260 A4 1.88547 0.00000 -0.00002 -0.00001 -0.00003 1.88544 A5 1.90842 -0.00001 -0.00001 -0.00008 -0.00009 1.90833 A6 1.89719 -0.00001 0.00001 -0.00007 -0.00007 1.89713 A7 1.90569 -0.00061 -0.00017 0.00010 -0.00007 1.90562 A8 1.91387 0.00408 -0.00011 0.00013 0.00002 1.91390 A9 1.94464 -0.00064 -0.00002 -0.00021 -0.00022 1.94441 A10 2.19178 0.00026 0.00003 -0.00005 -0.00002 2.19176 A11 1.96983 0.00028 -0.00004 0.00011 0.00007 1.96990 A12 2.11773 0.00027 -0.00001 -0.00003 -0.00004 2.11769 A13 1.88682 -0.00003 0.00002 -0.00015 -0.00012 1.88669 A14 1.97298 -0.00000 -0.00000 -0.00006 -0.00006 1.97291 A15 1.91240 -0.00000 0.00000 -0.00005 -0.00004 1.91236 A16 1.90281 0.00002 -0.00006 0.00026 0.00020 1.90300 A17 1.88940 0.00001 0.00002 0.00008 0.00010 1.88951 A18 1.89775 -0.00000 0.00002 -0.00008 -0.00006 1.89770 D1 -3.03810 0.00071 -0.00003 -0.00108 -0.00111 -3.03921 D2 1.10988 -0.00071 0.00017 -0.00098 -0.00080 1.10908 D3 -0.97569 0.00071 -0.00006 -0.00114 -0.00120 -0.97688 D4 -3.11088 -0.00072 0.00014 -0.00103 -0.00089 -3.11177 D5 1.13583 0.00071 -0.00003 -0.00107 -0.00110 1.13473 D6 -0.99937 -0.00072 0.00017 -0.00097 -0.00080 -1.00016 D7 -1.36136 -0.01204 -0.00000 0.00000 -0.00000 -1.36136 D8 1.68664 -0.00216 -0.00026 0.00036 0.00010 1.68673 D9 0.75525 -0.00775 -0.00026 0.00009 -0.00016 0.75509 D10 -2.47994 0.00214 -0.00052 0.00046 -0.00006 -2.48000 D11 -1.11994 0.00078 -0.00026 -0.00094 -0.00120 -1.12114 D12 0.98807 0.00078 -0.00033 -0.00075 -0.00108 0.98699 D13 3.10765 0.00078 -0.00030 -0.00093 -0.00123 3.10643 D14 3.05142 -0.00079 0.00004 -0.00102 -0.00099 3.05043 D15 -1.12376 -0.00078 -0.00003 -0.00084 -0.00087 -1.12462 D16 0.99582 -0.00079 -0.00000 -0.00101 -0.00101 0.99481 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001837 0.001800 NO RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-7.224405D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144006 -0.289939 0.084473 2 7 0 0.117196 0.466205 1.322873 3 6 0 1.177239 -0.169149 2.047717 4 8 0 1.069064 -1.159072 2.719992 5 1 0 -0.876949 0.255818 -0.510767 6 1 0 0.772670 -0.375768 -0.503532 7 1 0 -0.523798 -1.298554 0.293453 8 1 0 2.162823 0.291785 1.858631 9 6 0 -1.115708 0.540863 2.127768 10 1 0 -1.854027 1.113204 1.564486 11 1 0 -1.533035 -0.444653 2.365886 12 1 0 -0.912154 1.069259 3.059442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474319 0.000000 3 C 2.369517 1.432748 0.000000 4 O 3.028678 2.345105 1.201500 0.000000 5 H 1.090581 2.096384 3.308494 4.028236 0.000000 6 H 1.092434 2.115259 2.591378 3.330544 1.766409 7 H 1.097825 2.141250 2.691938 2.905987 1.785373 8 H 2.967744 2.121804 1.104350 2.010780 3.854291 9 C 2.410289 1.474273 2.401694 2.830854 2.664606 10 H 2.661470 2.088708 3.326637 3.878517 2.448768 11 H 2.675478 2.154251 2.742758 2.721526 3.032531 12 H 3.359749 2.106871 2.631123 3.000984 3.661874 6 7 8 9 10 6 H 0.000000 7 H 1.779761 0.000000 8 H 2.820987 3.492406 0.000000 9 C 3.365995 2.664306 3.298976 0.000000 10 H 3.659682 3.033416 4.110515 1.090860 0.000000 11 H 3.681655 2.458187 3.802502 1.096406 1.781067 12 H 4.197800 3.661701 3.391445 1.090254 1.767470 11 12 11 H 0.000000 12 H 1.777201 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6831564 4.5899293 3.4863692 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.7042194678 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.06D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000024 -0.000179 -0.000015 Rot= 1.000000 0.000053 0.000026 0.000017 Ang= 0.01 deg. 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) = -248.562808582 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005037609 0.004243365 -0.003649922 2 7 -0.007818553 -0.002721543 0.009059556 3 6 0.005005951 -0.007575268 -0.013976048 4 8 -0.002225525 0.006060500 0.008563567 5 1 0.000000416 -0.000000141 -0.000000688 6 1 0.000004280 0.000002002 0.000001061 7 1 0.000001825 0.000001936 0.000002531 8 1 0.000001313 0.000000967 0.000000906 9 6 -0.000008437 -0.000009315 -0.000008606 10 1 0.000002665 0.000000655 -0.000000008 11 1 0.000000385 -0.000001822 0.000004304 12 1 -0.000001929 -0.000001335 0.000003348 ------------------------------------------------------------------- Cartesian Forces: Max 0.013976048 RMS 0.004082855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012035746 RMS 0.002301436 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 48 out of 61 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= -7.26D-08 DEPred=-7.22D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.62D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00317 0.00487 0.02117 0.04411 0.06109 Eigenvalues --- 0.06361 0.06689 0.07322 0.11809 0.12679 Eigenvalues --- 0.13790 0.14862 0.15490 0.16947 0.17700 Eigenvalues --- 0.18903 0.19956 0.24824 0.31680 0.32102 Eigenvalues --- 0.32782 0.33833 0.34094 0.34260 0.34973 Eigenvalues --- 0.35683 0.36695 0.41046 0.863371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.39661053D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98229 0.01246 0.00525 Iteration 1 RMS(Cart)= 0.00003581 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78606 -0.00001 0.00000 -0.00002 -0.00001 2.78604 R2 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R3 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R4 2.07459 -0.00000 -0.00000 -0.00000 -0.00000 2.07459 R5 2.70750 -0.00001 0.00001 -0.00003 -0.00003 2.70747 R6 2.78597 0.00000 -0.00000 0.00002 0.00001 2.78599 R7 2.27051 -0.00000 -0.00000 0.00000 0.00000 2.27051 R8 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 R9 2.06143 -0.00000 0.00000 -0.00001 -0.00001 2.06142 R10 2.07191 0.00000 0.00000 -0.00000 -0.00000 2.07191 R11 2.06028 0.00000 -0.00000 0.00001 0.00001 2.06029 A1 1.89745 0.00000 -0.00000 0.00001 0.00001 1.89746 A2 1.92171 -0.00000 -0.00000 -0.00000 -0.00000 1.92170 A3 1.95260 -0.00001 -0.00000 -0.00003 -0.00003 1.95256 A4 1.88544 0.00000 -0.00000 0.00002 0.00001 1.88546 A5 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A6 1.89713 0.00000 0.00000 0.00001 0.00001 1.89714 A7 1.90562 -0.00060 -0.00002 0.00003 0.00001 1.90563 A8 1.91390 0.00406 -0.00001 0.00001 -0.00001 1.91389 A9 1.94441 -0.00061 0.00000 -0.00002 -0.00002 1.94440 A10 2.19176 0.00027 0.00000 -0.00001 -0.00001 2.19176 A11 1.96990 0.00027 -0.00001 0.00002 0.00001 1.96991 A12 2.11769 0.00027 -0.00000 -0.00001 -0.00001 2.11768 A13 1.88669 -0.00000 0.00000 -0.00002 -0.00001 1.88668 A14 1.97291 0.00000 0.00000 0.00002 0.00002 1.97293 A15 1.91236 -0.00000 0.00000 -0.00002 -0.00002 1.91234 A16 1.90300 0.00000 -0.00001 0.00006 0.00005 1.90306 A17 1.88951 -0.00000 0.00000 -0.00001 -0.00001 1.88949 A18 1.89770 -0.00000 0.00000 -0.00004 -0.00004 1.89766 D1 -3.03921 0.00072 0.00002 0.00002 0.00004 -3.03918 D2 1.10908 -0.00072 0.00004 0.00002 0.00005 1.10914 D3 -0.97688 0.00072 0.00001 0.00005 0.00006 -0.97682 D4 -3.11177 -0.00072 0.00003 0.00004 0.00008 -3.11170 D5 1.13473 0.00072 0.00002 0.00003 0.00004 1.13477 D6 -1.00016 -0.00072 0.00003 0.00003 0.00006 -1.00010 D7 -1.36136 -0.01204 0.00000 0.00000 0.00000 -1.36136 D8 1.68673 -0.00216 -0.00003 -0.00002 -0.00005 1.68668 D9 0.75509 -0.00775 -0.00003 0.00001 -0.00001 0.75508 D10 -2.48000 0.00213 -0.00006 0.00000 -0.00006 -2.48007 D11 -1.12114 0.00078 -0.00001 -0.00005 -0.00006 -1.12120 D12 0.98699 0.00079 -0.00002 0.00003 0.00001 0.98700 D13 3.10643 0.00079 -0.00001 -0.00002 -0.00003 3.10639 D14 3.05043 -0.00079 0.00002 -0.00008 -0.00006 3.05037 D15 -1.12462 -0.00078 0.00001 0.00000 0.00001 -1.12461 D16 0.99481 -0.00079 0.00002 -0.00005 -0.00003 0.99478 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-2.293562D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4743 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4327 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4743 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2015 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1044 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.7158 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.1057 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.8757 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.0279 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3391 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.6974 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.1839 -DE/DX = -0.0006 ! ! A8 A(1,2,9) 109.6582 -DE/DX = 0.0041 ! ! A9 A(3,2,9) 111.4066 -DE/DX = -0.0006 ! ! A10 A(2,3,4) 125.5788 -DE/DX = 0.0003 ! ! A11 A(2,3,8) 112.8668 -DE/DX = 0.0003 ! ! A12 A(4,3,8) 121.3346 -DE/DX = 0.0003 ! ! A13 A(2,9,10) 108.0995 -DE/DX = 0.0 ! ! A14 A(2,9,11) 113.0396 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.5699 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.034 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2607 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.7301 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -174.1342 -DE/DX = 0.0007 ! ! D2 D(5,1,2,9) 63.5457 -DE/DX = -0.0007 ! ! D3 D(6,1,2,3) -55.9713 -DE/DX = 0.0007 ! ! D4 D(6,1,2,9) -178.2914 -DE/DX = -0.0007 ! ! D5 D(7,1,2,3) 65.0152 -DE/DX = 0.0007 ! ! D6 D(7,1,2,9) -57.305 -DE/DX = -0.0007 ! ! D7 D(1,2,3,4) -78.0001 -DE/DX = -0.012 ! ! D8 D(1,2,3,8) 96.6426 -DE/DX = -0.0022 ! ! D9 D(9,2,3,4) 43.2634 -DE/DX = -0.0077 ! ! D10 D(9,2,3,8) -142.0938 -DE/DX = 0.0021 ! ! D11 D(1,2,9,10) -64.2366 -DE/DX = 0.0008 ! ! D12 D(1,2,9,11) 56.5505 -DE/DX = 0.0008 ! ! D13 D(1,2,9,12) 177.9851 -DE/DX = 0.0008 ! ! D14 D(3,2,9,10) 174.7767 -DE/DX = -0.0008 ! ! D15 D(3,2,9,11) -64.4362 -DE/DX = -0.0008 ! ! D16 D(3,2,9,12) 56.9984 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01714984 RMS(Int)= 0.00978127 Iteration 2 RMS(Cart)= 0.00026859 RMS(Int)= 0.00977690 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00977690 Iteration 1 RMS(Cart)= 0.00676143 RMS(Int)= 0.00383583 Iteration 2 RMS(Cart)= 0.00266043 RMS(Int)= 0.00426830 Iteration 3 RMS(Cart)= 0.00104527 RMS(Int)= 0.00463829 Iteration 4 RMS(Cart)= 0.00041047 RMS(Int)= 0.00480657 Iteration 5 RMS(Cart)= 0.00016116 RMS(Int)= 0.00487572 Iteration 6 RMS(Cart)= 0.00006327 RMS(Int)= 0.00490332 Iteration 7 RMS(Cart)= 0.00002484 RMS(Int)= 0.00491422 Iteration 8 RMS(Cart)= 0.00000975 RMS(Int)= 0.00491851 Iteration 9 RMS(Cart)= 0.00000383 RMS(Int)= 0.00492020 Iteration 10 RMS(Cart)= 0.00000150 RMS(Int)= 0.00492086 Iteration 11 RMS(Cart)= 0.00000059 RMS(Int)= 0.00492112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150168 -0.288287 0.103883 2 7 0 0.131403 0.480222 1.330158 3 6 0 1.185924 -0.156767 2.061565 4 8 0 1.086992 -1.189811 2.667423 5 1 0 -0.883385 0.257790 -0.490726 6 1 0 0.759585 -0.390988 -0.492142 7 1 0 -0.538305 -1.290207 0.329158 8 1 0 2.172423 0.302516 1.873221 9 6 0 -1.115523 0.542454 2.114287 10 1 0 -1.848589 1.111194 1.540591 11 1 0 -1.529183 -0.447100 2.341844 12 1 0 -0.931860 1.068984 3.051159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474327 0.000000 3 C 2.373807 1.432735 0.000000 4 O 2.985808 2.343169 1.201679 0.000000 5 H 1.090582 2.096399 3.311811 3.993976 0.000000 6 H 1.092448 2.115277 2.599624 3.275388 1.766428 7 H 1.097836 2.141245 2.694232 2.849413 1.785381 8 H 2.978932 2.119496 1.104353 2.008970 3.863704 9 C 2.379867 1.474298 2.405899 2.856182 2.630783 10 H 2.628177 2.088725 3.329776 3.896410 2.405445 11 H 2.633510 2.154294 2.744933 2.738977 2.989545 12 H 3.337614 2.106896 2.639464 3.053714 3.633915 6 7 8 9 10 6 H 0.000000 7 H 1.779789 0.000000 8 H 2.841127 3.502705 0.000000 9 C 3.343773 2.622692 3.305492 0.000000 10 H 3.631959 2.991846 4.114990 1.090861 0.000000 11 H 3.643225 2.396575 3.805709 1.096410 1.781097 12 H 4.188972 3.623528 3.407577 1.090273 1.767481 11 12 11 H 0.000000 12 H 1.777198 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.7470097 4.5714705 3.5222587 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.9285648226 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 2.98D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000568 0.025444 -0.007435 Rot= 0.999988 -0.004571 -0.001642 0.000017 Ang= -0.56 deg. 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) = -248.560335197 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008338882 0.002711579 -0.005526503 2 7 -0.013276827 -0.001005689 0.008276925 3 6 0.007140998 -0.013613560 -0.021499847 4 8 -0.002697086 0.007081339 0.011216476 5 1 0.000149215 0.000213003 0.000303107 6 1 -0.000138495 -0.000171982 -0.000359823 7 1 0.000195990 0.000087227 0.000034416 8 1 -0.000360683 0.002286705 0.003502942 9 6 0.000878800 0.002389068 0.003497391 10 1 0.000071435 -0.000032850 0.000194256 11 1 0.000165193 -0.000146310 -0.000010196 12 1 -0.000467422 0.000201471 0.000370856 ------------------------------------------------------------------- Cartesian Forces: Max 0.021499847 RMS 0.005944736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016690918 RMS 0.003475229 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00317 0.00487 0.02118 0.04454 0.06109 Eigenvalues --- 0.06359 0.06689 0.07322 0.11757 0.12674 Eigenvalues --- 0.13783 0.14826 0.15439 0.16949 0.17701 Eigenvalues --- 0.18914 0.19949 0.24833 0.31683 0.32103 Eigenvalues --- 0.32771 0.33834 0.34093 0.34260 0.34974 Eigenvalues --- 0.35684 0.36672 0.41058 0.863371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30353028D-03 EMin= 3.16955439D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03810575 RMS(Int)= 0.00179817 Iteration 2 RMS(Cart)= 0.00166590 RMS(Int)= 0.00041997 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00041997 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78607 0.00150 0.00000 0.00020 0.00020 2.78627 R2 2.06090 -0.00016 0.00000 0.00016 0.00016 2.06106 R3 2.06443 0.00010 0.00000 -0.00019 -0.00019 2.06424 R4 2.07461 -0.00014 0.00000 -0.00003 -0.00003 2.07458 R5 2.70748 0.00143 0.00000 0.01138 0.01138 2.71885 R6 2.78602 0.00171 0.00000 0.00121 0.00121 2.78723 R7 2.27084 -0.00021 0.00000 -0.00248 -0.00248 2.26836 R8 2.08692 0.00003 0.00000 -0.00031 -0.00031 2.08661 R9 2.06143 -0.00017 0.00000 -0.00016 -0.00016 2.06127 R10 2.07191 0.00007 0.00000 0.00056 0.00056 2.07248 R11 2.06032 0.00034 0.00000 0.00102 0.00102 2.06133 A1 1.89746 -0.00062 0.00000 -0.00235 -0.00235 1.89511 A2 1.92171 0.00070 0.00000 -0.00152 -0.00152 1.92019 A3 1.95257 -0.00010 0.00000 0.00378 0.00378 1.95635 A4 1.88545 -0.00006 0.00000 -0.00002 -0.00003 1.88542 A5 1.90833 0.00028 0.00000 -0.00037 -0.00037 1.90795 A6 1.89714 -0.00020 0.00000 0.00037 0.00037 1.89751 A7 1.91073 -0.00320 0.00000 -0.00520 -0.00518 1.90555 A8 1.87848 0.00975 0.00000 0.03755 0.03757 1.91605 A9 1.94955 -0.00271 0.00000 -0.01144 -0.01153 1.93802 A10 2.18829 0.00183 0.00000 0.00135 -0.00027 2.18801 A11 1.96656 0.00096 0.00000 0.00970 0.00808 1.97463 A12 2.11420 -0.00016 0.00000 0.00554 0.00391 2.11811 A13 1.88668 0.00008 0.00000 -0.00002 -0.00002 1.88666 A14 1.97294 -0.00045 0.00000 0.00049 0.00049 1.97343 A15 1.91234 0.00080 0.00000 0.00030 0.00030 1.91264 A16 1.90304 0.00008 0.00000 0.00119 0.00119 1.90423 A17 1.88950 -0.00035 0.00000 -0.00234 -0.00234 1.88716 A18 1.89766 -0.00017 0.00000 0.00024 0.00024 1.89790 D1 -3.04551 0.00031 0.00000 -0.00185 -0.00181 -3.04732 D2 1.11544 -0.00046 0.00000 -0.00783 -0.00787 1.10757 D3 -0.98316 0.00028 0.00000 -0.00416 -0.00412 -0.98728 D4 -3.10539 -0.00050 0.00000 -0.01014 -0.01018 -3.11558 D5 1.12845 0.00044 0.00000 -0.00221 -0.00216 1.12629 D6 -0.99379 -0.00034 0.00000 -0.00818 -0.00823 -1.00201 D7 -1.25664 -0.01669 0.00000 0.00000 0.00000 -1.25664 D8 1.70570 -0.00016 0.00000 0.10474 0.10483 1.81053 D9 0.82222 -0.00834 0.00000 0.03620 0.03613 0.85835 D10 -2.49863 0.00819 0.00000 0.14095 0.14097 -2.35766 D11 -1.12807 0.00046 0.00000 0.01085 0.01083 -1.11724 D12 0.98013 0.00034 0.00000 0.01264 0.01262 0.99275 D13 3.09952 0.00040 0.00000 0.01350 0.01348 3.11300 D14 3.05725 -0.00026 0.00000 -0.00013 -0.00012 3.05713 D15 -1.11774 -0.00038 0.00000 0.00166 0.00168 -1.11606 D16 1.00165 -0.00033 0.00000 0.00252 0.00253 1.00419 Item Value Threshold Converged? Maximum Force 0.005243 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.148547 0.001800 NO RMS Displacement 0.038303 0.001200 NO Predicted change in Energy=-6.746588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150825 -0.301002 0.082464 2 7 0 0.118433 0.464888 1.313263 3 6 0 1.179201 -0.174525 2.045341 4 8 0 1.084300 -1.211460 2.642529 5 1 0 -0.886874 0.242562 -0.511099 6 1 0 0.762510 -0.389640 -0.510145 7 1 0 -0.530276 -1.308408 0.297770 8 1 0 2.147320 0.348192 1.951828 9 6 0 -1.109152 0.550797 2.126341 10 1 0 -1.850774 1.117096 1.561458 11 1 0 -1.525347 -0.431317 2.381289 12 1 0 -0.899202 1.092817 3.049382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474433 0.000000 3 C 2.374416 1.438755 0.000000 4 O 2.984694 2.347337 1.200365 0.000000 5 H 1.090664 2.094843 3.313309 3.993129 0.000000 6 H 1.092348 2.114207 2.598157 3.273880 1.766395 7 H 1.097819 2.143975 2.694812 2.848535 1.785200 8 H 3.032729 2.130203 1.104188 2.009874 3.909412 9 C 2.412755 1.474938 2.401919 2.860635 2.664678 10 H 2.662377 2.089199 3.329140 3.899429 2.447326 11 H 2.681584 2.155429 2.737404 2.736261 3.037708 12 H 3.362350 2.108076 2.633251 3.067491 3.660616 6 7 8 9 10 6 H 0.000000 7 H 1.779933 0.000000 8 H 2.919487 3.556649 0.000000 9 C 3.367284 2.671219 3.267432 0.000000 10 H 3.659378 3.037053 4.090031 1.090775 0.000000 11 H 3.687333 2.469920 3.778962 1.096707 1.782024 12 H 4.198714 3.670607 3.322708 1.090811 1.766351 11 12 11 H 0.000000 12 H 1.778029 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6307074 4.5881812 3.5032510 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.6155631927 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.05D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.014613 -0.007776 -0.017384 Rot= 0.999995 -0.001251 -0.001782 0.002194 Ang= -0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.561017422 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003813391 0.003147822 -0.002749371 2 7 -0.006205010 -0.002702638 0.006925837 3 6 0.004099945 -0.004757732 -0.010946168 4 8 -0.001984956 0.003808911 0.006709038 5 1 0.000000852 -0.000012729 -0.000012340 6 1 -0.000065708 0.000033797 0.000013598 7 1 0.000001426 -0.000020077 -0.000105187 8 1 -0.000081036 0.000165638 0.000185173 9 6 0.000510210 0.000475203 0.000159034 10 1 -0.000094783 -0.000058645 -0.000013605 11 1 0.000024856 -0.000060228 -0.000106509 12 1 -0.000019186 -0.000019321 -0.000059498 ------------------------------------------------------------------- Cartesian Forces: Max 0.010946168 RMS 0.003114198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009088872 RMS 0.001742363 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.82D-04 DEPred=-6.75D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D+00 5.5894D-01 Trust test= 1.01D+00 RLast= 1.86D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00317 0.00487 0.02025 0.04501 0.06107 Eigenvalues --- 0.06358 0.06690 0.07314 0.11829 0.12672 Eigenvalues --- 0.13816 0.14880 0.15411 0.16948 0.17698 Eigenvalues --- 0.18844 0.19964 0.24751 0.31677 0.32095 Eigenvalues --- 0.32789 0.33840 0.34094 0.34261 0.34973 Eigenvalues --- 0.35708 0.36699 0.41176 0.863391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.18997356D-06 EMin= 3.16874924D-03 Quartic linear search produced a step of 0.06898. Iteration 1 RMS(Cart)= 0.00479241 RMS(Int)= 0.00003629 Iteration 2 RMS(Cart)= 0.00002202 RMS(Int)= 0.00003155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78627 0.00006 0.00001 -0.00126 -0.00125 2.78503 R2 2.06106 0.00000 0.00001 0.00005 0.00006 2.06111 R3 2.06424 -0.00007 -0.00001 -0.00022 -0.00023 2.06401 R4 2.07458 -0.00000 -0.00000 0.00017 0.00016 2.07474 R5 2.71885 -0.00021 0.00078 -0.00146 -0.00068 2.71817 R6 2.78723 -0.00034 0.00008 -0.00164 -0.00156 2.78567 R7 2.26836 0.00020 -0.00017 0.00040 0.00023 2.26859 R8 2.08661 -0.00001 -0.00002 0.00004 0.00002 2.08664 R9 2.06127 0.00004 -0.00001 0.00021 0.00020 2.06147 R10 2.07248 0.00002 0.00004 0.00024 0.00027 2.07275 R11 2.06133 -0.00006 0.00007 -0.00029 -0.00022 2.06111 A1 1.89511 -0.00001 -0.00016 0.00009 -0.00007 1.89504 A2 1.92019 -0.00002 -0.00010 -0.00023 -0.00033 1.91986 A3 1.95635 0.00016 0.00026 0.00135 0.00161 1.95796 A4 1.88542 -0.00003 -0.00000 -0.00029 -0.00029 1.88513 A5 1.90795 -0.00006 -0.00003 -0.00077 -0.00080 1.90716 A6 1.89751 -0.00005 0.00003 -0.00021 -0.00019 1.89733 A7 1.90555 -0.00032 -0.00036 0.00467 0.00430 1.90986 A8 1.91605 0.00328 0.00259 0.00159 0.00417 1.92022 A9 1.93802 -0.00066 -0.00080 0.00097 0.00014 1.93816 A10 2.18801 0.00045 -0.00002 0.00088 0.00074 2.18876 A11 1.97463 -0.00002 0.00056 -0.00039 0.00005 1.97468 A12 2.11811 0.00006 0.00027 -0.00047 -0.00032 2.11779 A13 1.88666 0.00010 -0.00000 0.00066 0.00066 1.88732 A14 1.97343 -0.00018 0.00003 -0.00069 -0.00066 1.97277 A15 1.91264 0.00005 0.00002 0.00035 0.00037 1.91301 A16 1.90423 -0.00004 0.00008 -0.00129 -0.00121 1.90303 A17 1.88716 0.00000 -0.00016 0.00045 0.00028 1.88744 A18 1.89790 0.00008 0.00002 0.00056 0.00058 1.89848 D1 -3.04732 0.00054 -0.00012 0.00035 0.00023 -3.04708 D2 1.10757 -0.00052 -0.00054 -0.00485 -0.00540 1.10217 D3 -0.98728 0.00049 -0.00028 -0.00008 -0.00035 -0.98763 D4 -3.11558 -0.00057 -0.00070 -0.00527 -0.00598 -3.12156 D5 1.12629 0.00052 -0.00015 0.00040 0.00026 1.12655 D6 -1.00201 -0.00054 -0.00057 -0.00479 -0.00537 -1.00738 D7 -1.25664 -0.00909 0.00000 0.00000 0.00000 -1.25664 D8 1.81053 -0.00148 0.00723 0.00027 0.00751 1.81804 D9 0.85835 -0.00563 0.00249 0.00568 0.00817 0.86652 D10 -2.35766 0.00197 0.00972 0.00595 0.01567 -2.34199 D11 -1.11724 0.00074 0.00075 0.00472 0.00547 -1.11177 D12 0.99275 0.00065 0.00087 0.00312 0.00399 0.99673 D13 3.11300 0.00066 0.00093 0.00362 0.00455 3.11754 D14 3.05713 -0.00060 -0.00001 -0.00280 -0.00281 3.05432 D15 -1.11606 -0.00070 0.00012 -0.00441 -0.00429 -1.12036 D16 1.00419 -0.00069 0.00017 -0.00391 -0.00373 1.00045 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.015945 0.001800 NO RMS Displacement 0.004793 0.001200 NO Predicted change in Energy=-6.583043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151763 -0.302527 0.080214 2 7 0 0.117511 0.459661 1.312516 3 6 0 1.178907 -0.176228 2.046045 4 8 0 1.087247 -1.213554 2.643306 5 1 0 -0.888736 0.242168 -0.511219 6 1 0 0.761191 -0.387881 -0.513241 7 1 0 -0.530302 -1.311302 0.291108 8 1 0 2.143790 0.353773 1.960266 9 6 0 -1.107747 0.551603 2.126946 10 1 0 -1.849455 1.117699 1.561770 11 1 0 -1.526332 -0.428943 2.384629 12 1 0 -0.894997 1.095533 3.048081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473773 0.000000 3 C 2.377210 1.438396 0.000000 4 O 2.989073 2.347560 1.200486 0.000000 5 H 1.090695 2.094241 3.315087 3.996832 0.000000 6 H 1.092226 2.113301 2.601774 3.278999 1.766133 7 H 1.097905 2.144585 2.699924 2.856371 1.784790 8 H 3.038895 2.129929 1.104200 2.009811 3.913682 9 C 2.415068 1.474112 2.401056 2.863635 2.665264 10 H 2.663496 2.089042 3.328625 3.902394 2.446798 11 H 2.686215 2.154359 2.738032 2.741044 3.040207 12 H 3.363808 2.107531 2.631069 3.070019 3.660176 6 7 8 9 10 6 H 0.000000 7 H 1.779785 0.000000 8 H 2.929141 3.565014 0.000000 9 C 3.368404 2.678462 3.261811 0.000000 10 H 3.658950 3.042169 4.085142 1.090880 0.000000 11 H 3.692167 2.480618 3.776575 1.096852 1.781462 12 H 4.198391 3.677874 3.311762 1.090694 1.766523 11 12 11 H 0.000000 12 H 1.778420 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6305343 4.5822282 3.4967457 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.5730785851 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.07D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000370 -0.003503 -0.000130 Rot= 1.000000 0.000132 -0.000191 0.000068 Ang= 0.03 deg. 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) = -248.561024515 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003576701 0.002946087 -0.002566152 2 7 -0.005785656 -0.002179400 0.006589570 3 6 0.004161925 -0.004590595 -0.010178304 4 8 -0.002039694 0.003801980 0.006211155 5 1 0.000009770 0.000004671 -0.000007505 6 1 0.000004712 0.000006943 -0.000002839 7 1 0.000001227 -0.000009514 -0.000018859 8 1 -0.000004360 0.000012121 0.000008620 9 6 0.000096864 0.000027096 -0.000058815 10 1 -0.000012280 -0.000000610 0.000008635 11 1 0.000000886 -0.000013192 0.000011153 12 1 -0.000010095 -0.000005586 0.000003341 ------------------------------------------------------------------- Cartesian Forces: Max 0.010178304 RMS 0.002929285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008510500 RMS 0.001627449 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 49 out of 61 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 DE= -7.09D-06 DEPred=-6.58D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D+00 7.4527D-02 Trust test= 1.08D+00 RLast= 2.48D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00317 0.00487 0.01896 0.04489 0.06113 Eigenvalues --- 0.06383 0.06680 0.07307 0.11876 0.12658 Eigenvalues --- 0.13814 0.14909 0.15369 0.16938 0.17696 Eigenvalues --- 0.18777 0.19986 0.24672 0.31677 0.32101 Eigenvalues --- 0.32768 0.33837 0.34095 0.34258 0.34972 Eigenvalues --- 0.35710 0.36578 0.40882 0.865301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.42769257D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03920 -0.03920 Iteration 1 RMS(Cart)= 0.00047055 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78503 -0.00001 -0.00005 -0.00003 -0.00008 2.78495 R2 2.06111 0.00000 0.00000 0.00001 0.00001 2.06113 R3 2.06401 0.00000 -0.00001 0.00002 0.00001 2.06402 R4 2.07474 0.00001 0.00001 0.00002 0.00002 2.07476 R5 2.71817 -0.00011 -0.00003 -0.00023 -0.00025 2.71792 R6 2.78567 -0.00008 -0.00006 -0.00026 -0.00032 2.78535 R7 2.26859 -0.00004 0.00001 -0.00004 -0.00003 2.26856 R8 2.08664 0.00000 0.00000 0.00001 0.00001 2.08665 R9 2.06147 0.00000 0.00001 0.00000 0.00001 2.06147 R10 2.07275 0.00001 0.00001 0.00005 0.00006 2.07281 R11 2.06111 -0.00000 -0.00001 0.00002 0.00001 2.06112 A1 1.89504 -0.00000 -0.00000 0.00004 0.00004 1.89507 A2 1.91986 -0.00001 -0.00001 -0.00010 -0.00011 1.91975 A3 1.95796 0.00003 0.00006 0.00018 0.00025 1.95821 A4 1.88513 -0.00001 -0.00001 -0.00012 -0.00013 1.88500 A5 1.90716 -0.00001 -0.00003 0.00002 -0.00001 1.90715 A6 1.89733 -0.00001 -0.00001 -0.00004 -0.00005 1.89728 A7 1.90986 -0.00045 0.00017 -0.00017 0.00000 1.90986 A8 1.92022 0.00290 0.00016 0.00018 0.00034 1.92056 A9 1.93816 -0.00045 0.00001 0.00002 0.00002 1.93819 A10 2.18876 0.00015 0.00003 0.00003 0.00005 2.18881 A11 1.97468 0.00013 0.00000 -0.00000 -0.00000 1.97468 A12 2.11779 0.00014 -0.00001 -0.00002 -0.00003 2.11775 A13 1.88732 0.00002 0.00003 0.00017 0.00020 1.88751 A14 1.97277 -0.00001 -0.00003 0.00003 0.00001 1.97278 A15 1.91301 0.00001 0.00001 0.00005 0.00006 1.91307 A16 1.90303 -0.00000 -0.00005 0.00003 -0.00002 1.90301 A17 1.88744 -0.00001 0.00001 -0.00009 -0.00008 1.88737 A18 1.89848 -0.00001 0.00002 -0.00020 -0.00018 1.89831 D1 -3.04708 0.00052 0.00001 0.00051 0.00052 -3.04656 D2 1.10217 -0.00050 -0.00021 0.00048 0.00027 1.10244 D3 -0.98763 0.00051 -0.00001 0.00034 0.00032 -0.98730 D4 -3.12156 -0.00052 -0.00023 0.00030 0.00007 -3.12149 D5 1.12655 0.00051 0.00001 0.00034 0.00035 1.12690 D6 -1.00738 -0.00052 -0.00021 0.00031 0.00010 -1.00729 D7 -1.25664 -0.00851 0.00000 0.00000 -0.00000 -1.25664 D8 1.81804 -0.00152 0.00029 0.00004 0.00034 1.81837 D9 0.86652 -0.00546 0.00032 0.00012 0.00045 0.86697 D10 -2.34199 0.00153 0.00061 0.00018 0.00079 -2.34120 D11 -1.11177 0.00055 0.00021 0.00057 0.00078 -1.11099 D12 0.99673 0.00055 0.00016 0.00074 0.00090 0.99763 D13 3.11754 0.00054 0.00018 0.00055 0.00072 3.11827 D14 3.05432 -0.00054 -0.00011 0.00064 0.00053 3.05485 D15 -1.12036 -0.00054 -0.00017 0.00082 0.00065 -1.11971 D16 1.00045 -0.00055 -0.00015 0.00062 0.00047 1.00093 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001654 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-7.317553D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4738 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4384 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.4741 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.2005 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1042 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0969 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0907 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.5776 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.9996 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.1828 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.01 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.272 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.7088 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.4267 -DE/DX = -0.0004 ! ! A8 A(1,2,9) 110.0205 -DE/DX = 0.0029 ! ! A9 A(3,2,9) 111.0484 -DE/DX = -0.0004 ! ! A10 A(2,3,4) 125.4064 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 113.1408 -DE/DX = 0.0001 ! ! A12 A(4,3,8) 121.3402 -DE/DX = 0.0001 ! ! A13 A(2,9,10) 108.1354 -DE/DX = 0.0 ! ! A14 A(2,9,11) 113.0316 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.6074 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0353 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1425 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.775 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -174.585 -DE/DX = 0.0005 ! ! D2 D(5,1,2,9) 63.1498 -DE/DX = -0.0005 ! ! D3 D(6,1,2,3) -56.587 -DE/DX = 0.0005 ! ! D4 D(6,1,2,9) -178.8522 -DE/DX = -0.0005 ! ! D5 D(7,1,2,3) 64.5464 -DE/DX = 0.0005 ! ! D6 D(7,1,2,9) -57.7189 -DE/DX = -0.0005 ! ! D7 D(1,2,3,4) -72.0 -DE/DX = -0.0085 ! ! D8 D(1,2,3,8) 104.1658 -DE/DX = -0.0015 ! ! D9 D(9,2,3,4) 49.648 -DE/DX = -0.0055 ! ! D10 D(9,2,3,8) -134.1862 -DE/DX = 0.0015 ! ! D11 D(1,2,9,10) -63.6998 -DE/DX = 0.0005 ! ! D12 D(1,2,9,11) 57.1086 -DE/DX = 0.0006 ! ! D13 D(1,2,9,12) 178.6221 -DE/DX = 0.0005 ! ! D14 D(3,2,9,10) 174.9999 -DE/DX = -0.0005 ! ! D15 D(3,2,9,11) -64.1917 -DE/DX = -0.0005 ! ! D16 D(3,2,9,12) 57.3218 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01724252 RMS(Int)= 0.00977934 Iteration 2 RMS(Cart)= 0.00026676 RMS(Int)= 0.00977502 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00977502 Iteration 1 RMS(Cart)= 0.00679080 RMS(Int)= 0.00383281 Iteration 2 RMS(Cart)= 0.00266931 RMS(Int)= 0.00426484 Iteration 3 RMS(Cart)= 0.00104778 RMS(Int)= 0.00463409 Iteration 4 RMS(Cart)= 0.00041107 RMS(Int)= 0.00480188 Iteration 5 RMS(Cart)= 0.00016125 RMS(Int)= 0.00487076 Iteration 6 RMS(Cart)= 0.00006324 RMS(Int)= 0.00489822 Iteration 7 RMS(Cart)= 0.00002481 RMS(Int)= 0.00490906 Iteration 8 RMS(Cart)= 0.00000973 RMS(Int)= 0.00491332 Iteration 9 RMS(Cart)= 0.00000382 RMS(Int)= 0.00491499 Iteration 10 RMS(Cart)= 0.00000150 RMS(Int)= 0.00491565 Iteration 11 RMS(Cart)= 0.00000059 RMS(Int)= 0.00491591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158007 -0.300863 0.099528 2 7 0 0.131512 0.472723 1.320052 3 6 0 1.186550 -0.165556 2.060389 4 8 0 1.109659 -1.240755 2.589151 5 1 0 -0.894236 0.245219 -0.491565 6 1 0 0.748324 -0.403543 -0.501316 7 1 0 -0.545919 -1.302767 0.325716 8 1 0 2.152698 0.362455 1.976511 9 6 0 -1.108060 0.553141 2.113494 10 1 0 -1.844251 1.115566 1.537522 11 1 0 -1.523748 -0.431269 2.361081 12 1 0 -0.915208 1.095650 3.039857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473749 0.000000 3 C 2.381411 1.438264 0.000000 4 O 2.947643 2.345931 1.200647 0.000000 5 H 1.090701 2.094248 3.318264 3.964155 0.000000 6 H 1.092242 2.113216 2.609792 3.222185 1.766066 7 H 1.097929 2.144757 2.702552 2.804982 1.784806 8 H 3.049986 2.127977 1.104207 2.008367 3.922875 9 C 2.384949 1.473960 2.405116 2.891815 2.631895 10 H 2.630117 2.089062 3.331729 3.922213 2.403587 11 H 2.645161 2.154259 2.739842 2.764438 2.998585 12 H 3.342025 2.107460 2.639580 3.124421 3.632439 6 7 8 9 10 6 H 0.000000 7 H 1.779789 0.000000 8 H 2.949347 3.574999 0.000000 9 C 3.346437 2.637527 3.269200 0.000000 10 H 3.631253 3.000412 4.090903 1.090890 0.000000 11 H 3.654641 2.420407 3.780760 1.096887 1.781480 12 H 4.189848 3.640788 3.328712 1.090713 1.766501 11 12 11 H 0.000000 12 H 1.778353 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.7095040 4.5595153 3.5266663 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.7845420127 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.00D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000030 0.024782 -0.007477 Rot= 0.999988 -0.004470 -0.001882 -0.000415 Ang= -0.56 deg. 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) = -248.559184658 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006690939 0.001333224 -0.004459814 2 7 -0.010936790 -0.001164198 0.005959455 3 6 0.006831133 -0.009755499 -0.017695266 4 8 -0.002647735 0.004672427 0.008634351 5 1 0.000141437 0.000217368 0.000311226 6 1 -0.000150869 -0.000171418 -0.000305814 7 1 0.000164702 0.000150740 -0.000018550 8 1 -0.000833777 0.002086564 0.003653638 9 6 0.000937411 0.002698161 0.003393925 10 1 0.000053531 -0.000048073 0.000194791 11 1 0.000207718 -0.000186325 -0.000046930 12 1 -0.000457699 0.000167029 0.000378990 ------------------------------------------------------------------- Cartesian Forces: Max 0.017695266 RMS 0.004773219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012909255 RMS 0.002811193 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00317 0.00487 0.01894 0.04528 0.06112 Eigenvalues --- 0.06382 0.06681 0.07305 0.11834 0.12653 Eigenvalues --- 0.13808 0.14878 0.15316 0.16940 0.17697 Eigenvalues --- 0.18784 0.19980 0.24679 0.31679 0.32102 Eigenvalues --- 0.32758 0.33837 0.34093 0.34258 0.34973 Eigenvalues --- 0.35711 0.36559 0.40892 0.865291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44323952D-03 EMin= 3.17146883D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04395661 RMS(Int)= 0.00227333 Iteration 2 RMS(Cart)= 0.00212263 RMS(Int)= 0.00050239 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00050239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050239 Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000790 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78498 0.00156 0.00000 -0.00156 -0.00156 2.78342 R2 2.06113 -0.00015 0.00000 0.00029 0.00029 2.06142 R3 2.06404 0.00006 0.00000 -0.00048 -0.00048 2.06356 R4 2.07478 -0.00020 0.00000 0.00012 0.00012 2.07491 R5 2.71793 0.00100 0.00000 0.00726 0.00726 2.72519 R6 2.78538 0.00163 0.00000 -0.00311 -0.00311 2.78227 R7 2.26889 -0.00021 0.00000 -0.00228 -0.00228 2.26661 R8 2.08665 -0.00001 0.00000 -0.00027 -0.00027 2.08637 R9 2.06148 -0.00016 0.00000 0.00009 0.00009 2.06158 R10 2.07282 0.00008 0.00000 0.00137 0.00137 2.07419 R11 2.06115 0.00033 0.00000 0.00083 0.00083 2.06198 A1 1.89507 -0.00064 0.00000 -0.00220 -0.00221 1.89286 A2 1.91975 0.00065 0.00000 -0.00276 -0.00277 1.91698 A3 1.95821 -0.00003 0.00000 0.00721 0.00721 1.96542 A4 1.88500 -0.00003 0.00000 -0.00093 -0.00094 1.88406 A5 1.90714 0.00025 0.00000 -0.00152 -0.00152 1.90563 A6 1.89728 -0.00020 0.00000 -0.00008 -0.00008 1.89720 A7 1.91501 -0.00287 0.00000 0.00130 0.00115 1.91616 A8 1.88519 0.00837 0.00000 0.04373 0.04374 1.92893 A9 1.94338 -0.00247 0.00000 -0.00922 -0.00961 1.93378 A10 2.18601 0.00137 0.00000 0.00125 -0.00067 2.18534 A11 1.97200 0.00062 0.00000 0.00856 0.00664 1.97863 A12 2.11496 -0.00016 0.00000 0.00553 0.00361 2.11858 A13 1.88752 0.00013 0.00000 0.00248 0.00248 1.88999 A14 1.97278 -0.00057 0.00000 -0.00096 -0.00096 1.97182 A15 1.91307 0.00083 0.00000 0.00155 0.00155 1.91462 A16 1.90300 0.00010 0.00000 -0.00032 -0.00032 1.90267 A17 1.88737 -0.00034 0.00000 -0.00205 -0.00205 1.88532 A18 1.89831 -0.00015 0.00000 -0.00077 -0.00077 1.89754 D1 -3.05296 0.00017 0.00000 0.00724 0.00738 -3.04558 D2 1.10882 -0.00028 0.00000 -0.00941 -0.00955 1.09927 D3 -0.99371 0.00013 0.00000 0.00323 0.00337 -0.99033 D4 -3.11512 -0.00033 0.00000 -0.01342 -0.01356 -3.12867 D5 1.12051 0.00031 0.00000 0.00605 0.00619 1.12670 D6 -1.00090 -0.00014 0.00000 -0.01060 -0.01074 -1.01164 D7 -1.15192 -0.01291 0.00000 0.00000 0.00000 -1.15192 D8 1.83726 0.00061 0.00000 0.11410 0.11423 1.95149 D9 0.93421 -0.00591 0.00000 0.04952 0.04934 0.98355 D10 -2.35980 0.00761 0.00000 0.16363 0.16357 -2.19623 D11 -1.11778 0.00030 0.00000 0.01905 0.01906 -1.09871 D12 0.99083 0.00016 0.00000 0.01975 0.01976 1.01059 D13 3.11147 0.00018 0.00000 0.01922 0.01923 3.13070 D14 3.06165 -0.00006 0.00000 -0.00518 -0.00518 3.05647 D15 -1.11292 -0.00021 0.00000 -0.00448 -0.00449 -1.11741 D16 1.00772 -0.00019 0.00000 -0.00501 -0.00502 1.00270 Item Value Threshold Converged? Maximum Force 0.005324 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.169644 0.001800 NO RMS Displacement 0.044148 0.001200 NO Predicted change in Energy=-7.560991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159966 -0.315983 0.075702 2 7 0 0.116885 0.450087 1.302889 3 6 0 1.180570 -0.182115 2.043541 4 8 0 1.115161 -1.261333 2.562836 5 1 0 -0.895941 0.231657 -0.514554 6 1 0 0.751139 -0.403698 -0.519806 7 1 0 -0.542507 -1.323790 0.284454 8 1 0 2.111216 0.411462 2.066283 9 6 0 -1.098437 0.562467 2.126339 10 1 0 -1.844974 1.121466 1.560342 11 1 0 -1.518009 -0.412404 2.406235 12 1 0 -0.875823 1.122185 3.036159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472922 0.000000 3 C 2.384817 1.442107 0.000000 4 O 2.950504 2.347974 1.199440 0.000000 5 H 1.090857 2.092039 3.320686 3.967856 0.000000 6 H 1.091988 2.110319 2.608497 3.220362 1.765383 7 H 1.097994 2.149104 2.714185 2.818295 1.784025 8 H 3.106422 2.135794 1.104062 2.009212 3.966868 9 C 2.420230 1.472313 2.398986 2.901170 2.669224 10 H 2.666396 2.089478 3.329673 3.930028 2.449003 11 H 2.699067 2.152706 2.732565 2.771063 3.054962 12 H 3.368247 2.107465 2.629685 3.141530 3.660738 6 7 8 9 10 6 H 0.000000 7 H 1.779586 0.000000 8 H 3.033504 3.637067 0.000000 9 C 3.369939 2.694358 3.213764 0.000000 10 H 3.659637 3.050178 4.051113 1.090940 0.000000 11 H 3.702813 2.506827 3.737057 1.097613 1.781908 12 H 4.197644 3.696724 3.219967 1.091152 1.765584 11 12 11 H 0.000000 12 H 1.778811 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5971139 4.5768203 3.4990185 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.4852489732 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.10D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.015879 -0.012045 -0.018134 Rot= 0.999995 -0.000899 -0.002455 0.001647 Ang= -0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.559947249 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001995773 0.001723355 -0.001699731 2 7 -0.002972632 -0.002046744 0.003142749 3 6 0.002199551 -0.001384656 -0.005688167 4 8 -0.001107363 0.001158488 0.003527641 5 1 -0.000040643 -0.000017696 0.000034614 6 1 -0.000031251 -0.000024163 0.000013533 7 1 0.000023147 0.000083972 0.000096567 8 1 -0.000065065 0.000140150 0.000202515 9 6 -0.000147167 0.000298234 0.000454159 10 1 0.000049387 0.000003757 -0.000043507 11 1 0.000057354 0.000034725 -0.000065184 12 1 0.000038907 0.000030577 0.000024813 ------------------------------------------------------------------- Cartesian Forces: Max 0.005688167 RMS 0.001557130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004498608 RMS 0.000875351 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.63D-04 DEPred=-7.56D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D+00 6.4445D-01 Trust test= 1.01D+00 RLast= 2.15D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00317 0.00487 0.01790 0.04644 0.06110 Eigenvalues --- 0.06377 0.06681 0.07293 0.11935 0.12682 Eigenvalues --- 0.13770 0.14938 0.15342 0.16942 0.17707 Eigenvalues --- 0.18789 0.19873 0.24599 0.31633 0.32097 Eigenvalues --- 0.32770 0.33836 0.34097 0.34258 0.34966 Eigenvalues --- 0.35696 0.36584 0.40915 0.865551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28292115D-05 EMin= 3.17274003D-03 Quartic linear search produced a step of 0.08340. Iteration 1 RMS(Cart)= 0.00654005 RMS(Int)= 0.00005743 Iteration 2 RMS(Cart)= 0.00004099 RMS(Int)= 0.00004724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004724 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78342 0.00001 -0.00013 -0.00160 -0.00173 2.78169 R2 2.06142 -0.00000 0.00002 0.00001 0.00003 2.06145 R3 2.06356 -0.00003 -0.00004 -0.00017 -0.00021 2.06335 R4 2.07491 -0.00007 0.00001 0.00003 0.00004 2.07495 R5 2.72519 -0.00021 0.00061 -0.00244 -0.00183 2.72335 R6 2.78227 0.00024 -0.00026 0.00029 0.00003 2.78230 R7 2.26661 0.00055 -0.00019 0.00095 0.00076 2.26737 R8 2.08637 0.00002 -0.00002 0.00019 0.00016 2.08654 R9 2.06158 -0.00001 0.00001 0.00004 0.00005 2.06163 R10 2.07419 -0.00007 0.00011 -0.00016 -0.00004 2.07415 R11 2.06198 0.00004 0.00007 -0.00004 0.00003 2.06201 A1 1.89286 0.00001 -0.00018 0.00030 0.00012 1.89298 A2 1.91698 0.00008 -0.00023 0.00028 0.00005 1.91703 A3 1.96542 -0.00019 0.00060 -0.00085 -0.00025 1.96517 A4 1.88406 0.00003 -0.00008 0.00078 0.00070 1.88476 A5 1.90563 0.00004 -0.00013 -0.00047 -0.00060 1.90503 A6 1.89720 0.00004 -0.00001 0.00003 0.00002 1.89723 A7 1.91616 -0.00006 0.00010 0.00608 0.00614 1.92230 A8 1.92893 0.00179 0.00365 0.00228 0.00591 1.93484 A9 1.93378 -0.00048 -0.00080 0.00111 0.00023 1.93401 A10 2.18534 0.00037 -0.00006 0.00124 0.00102 2.18635 A11 1.97863 -0.00014 0.00055 -0.00012 0.00026 1.97889 A12 2.11858 -0.00011 0.00030 -0.00114 -0.00101 2.11756 A13 1.88999 -0.00008 0.00021 -0.00057 -0.00036 1.88963 A14 1.97182 -0.00006 -0.00008 -0.00017 -0.00025 1.97158 A15 1.91462 -0.00002 0.00013 -0.00056 -0.00043 1.91419 A16 1.90267 0.00006 -0.00003 0.00004 0.00002 1.90269 A17 1.88532 0.00005 -0.00017 0.00058 0.00041 1.88573 A18 1.89754 0.00006 -0.00006 0.00071 0.00064 1.89818 D1 -3.04558 0.00022 0.00062 0.00125 0.00189 -3.04369 D2 1.09927 -0.00033 -0.00080 -0.00576 -0.00658 1.09269 D3 -0.99033 0.00030 0.00028 0.00252 0.00283 -0.98751 D4 -3.12867 -0.00025 -0.00113 -0.00449 -0.00565 -3.13432 D5 1.12670 0.00028 0.00052 0.00218 0.00272 1.12942 D6 -1.01164 -0.00027 -0.00090 -0.00483 -0.00575 -1.01739 D7 -1.15192 -0.00450 0.00000 0.00000 -0.00000 -1.15192 D8 1.95149 -0.00071 0.00953 -0.00060 0.00894 1.96043 D9 0.98355 -0.00260 0.00412 0.00774 0.01183 0.99538 D10 -2.19623 0.00119 0.01364 0.00714 0.02077 -2.17546 D11 -1.09871 0.00041 0.00159 -0.00041 0.00118 -1.09753 D12 1.01059 0.00039 0.00165 -0.00085 0.00079 1.01139 D13 3.13070 0.00041 0.00160 -0.00046 0.00114 3.13185 D14 3.05647 -0.00041 -0.00043 -0.01042 -0.01085 3.04562 D15 -1.11741 -0.00043 -0.00037 -0.01086 -0.01124 -1.12865 D16 1.00270 -0.00041 -0.00042 -0.01047 -0.01089 0.99181 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.018850 0.001800 NO RMS Displacement 0.006540 0.001200 NO Predicted change in Energy=-1.041081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160892 -0.318513 0.072294 2 7 0 0.115310 0.442809 1.301481 3 6 0 1.180359 -0.182811 2.043874 4 8 0 1.121217 -1.262610 2.563640 5 1 0 -0.897696 0.230401 -0.515768 6 1 0 0.750221 -0.403788 -0.523351 7 1 0 -0.542986 -1.327206 0.277669 8 1 0 2.104839 0.420040 2.076258 9 6 0 -1.097614 0.562959 2.127396 10 1 0 -1.841416 1.126892 1.562644 11 1 0 -1.522937 -0.409311 2.407570 12 1 0 -0.869091 1.121138 3.036714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472005 0.000000 3 C 2.388408 1.441137 0.000000 4 O 2.956675 2.348052 1.199842 0.000000 5 H 1.090873 2.091338 3.322774 3.973393 0.000000 6 H 1.091876 2.109467 2.612373 3.225637 1.765753 7 H 1.098014 2.148138 2.720116 2.828322 1.783676 8 H 3.113658 2.135187 1.104148 2.009071 3.971118 9 C 2.424434 1.472330 2.398397 2.906238 2.671494 10 H 2.671048 2.089247 3.328367 3.935595 2.452366 11 H 2.704982 2.152532 2.737039 2.782809 3.057134 12 H 3.370746 2.107181 2.624168 3.141238 3.662562 6 7 8 9 10 6 H 0.000000 7 H 1.779527 0.000000 8 H 3.044938 3.646747 0.000000 9 C 3.372767 2.702189 3.206048 0.000000 10 H 3.662095 3.059359 4.041828 1.090967 0.000000 11 H 3.709122 2.517800 3.736088 1.097591 1.781923 12 H 4.197814 3.703115 3.202854 1.091167 1.765881 11 12 11 H 0.000000 12 H 1.779216 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5923710 4.5696348 3.4888241 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.4096781560 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.13D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000799 -0.004987 -0.000546 Rot= 1.000000 0.000281 -0.000355 -0.000281 Ang= 0.06 deg. 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) = -248.559958637 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001604282 0.001315442 -0.001163103 2 7 -0.002689446 -0.001164413 0.002972872 3 6 0.002173111 -0.001607090 -0.004554933 4 8 -0.001102220 0.001403846 0.002765992 5 1 -0.000001907 -0.000002074 0.000001659 6 1 -0.000001409 0.000002146 -0.000000240 7 1 -0.000006198 -0.000007853 -0.000010304 8 1 -0.000005727 0.000011218 0.000006102 9 6 0.000000604 0.000034445 -0.000069077 10 1 0.000011558 0.000013860 0.000003144 11 1 0.000026397 0.000000993 0.000033116 12 1 -0.000009044 -0.000000521 0.000014773 ------------------------------------------------------------------- Cartesian Forces: Max 0.004554933 RMS 0.001312140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003723330 RMS 0.000712659 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 50 out of 61 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 DE= -1.14D-05 DEPred=-1.04D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 5.0454D+00 1.0514D-01 Trust test= 1.09D+00 RLast= 3.50D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00323 0.00487 0.01544 0.04672 0.06120 Eigenvalues --- 0.06403 0.06684 0.07287 0.12044 0.12733 Eigenvalues --- 0.13747 0.14951 0.15413 0.16946 0.17724 Eigenvalues --- 0.18796 0.19927 0.24575 0.31636 0.32101 Eigenvalues --- 0.32772 0.33837 0.34098 0.34259 0.34956 Eigenvalues --- 0.35700 0.36597 0.40910 0.867471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.50016913D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04884 -0.04884 Iteration 1 RMS(Cart)= 0.00106125 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78169 0.00000 -0.00008 -0.00007 -0.00015 2.78153 R2 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06146 R3 2.06335 -0.00000 -0.00001 0.00000 -0.00001 2.06334 R4 2.07495 0.00001 0.00000 0.00004 0.00004 2.07499 R5 2.72335 -0.00005 -0.00009 -0.00015 -0.00024 2.72312 R6 2.78230 -0.00003 0.00000 -0.00028 -0.00028 2.78202 R7 2.26737 -0.00001 0.00004 -0.00003 0.00001 2.26738 R8 2.08654 0.00000 0.00001 0.00001 0.00002 2.08655 R9 2.06163 -0.00000 0.00000 -0.00002 -0.00002 2.06161 R10 2.07415 -0.00000 -0.00000 0.00002 0.00001 2.07416 R11 2.06201 0.00001 0.00000 0.00006 0.00006 2.06207 A1 1.89298 -0.00000 0.00001 0.00000 0.00001 1.89299 A2 1.91703 -0.00000 0.00000 -0.00006 -0.00005 1.91698 A3 1.96517 0.00002 -0.00001 0.00024 0.00023 1.96540 A4 1.88476 -0.00000 0.00003 -0.00007 -0.00004 1.88472 A5 1.90503 -0.00001 -0.00003 -0.00007 -0.00010 1.90493 A6 1.89723 -0.00000 0.00000 -0.00006 -0.00006 1.89717 A7 1.92230 -0.00022 0.00030 0.00001 0.00031 1.92261 A8 1.93484 0.00128 0.00029 0.00048 0.00076 1.93560 A9 1.93401 -0.00018 0.00001 0.00040 0.00040 1.93441 A10 2.18635 0.00004 0.00005 0.00003 0.00008 2.18643 A11 1.97889 0.00001 0.00001 -0.00004 -0.00003 1.97887 A12 2.11756 0.00002 -0.00005 0.00001 -0.00004 2.11752 A13 1.88963 -0.00000 -0.00002 0.00008 0.00006 1.88969 A14 1.97158 -0.00000 -0.00001 0.00007 0.00005 1.97163 A15 1.91419 0.00001 -0.00002 0.00001 -0.00001 1.91418 A16 1.90269 0.00002 0.00000 0.00031 0.00031 1.90300 A17 1.88573 -0.00001 0.00002 -0.00015 -0.00013 1.88560 A18 1.89818 -0.00002 0.00003 -0.00032 -0.00029 1.89789 D1 -3.04369 0.00025 0.00009 0.00051 0.00060 -3.04308 D2 1.09269 -0.00025 -0.00032 -0.00033 -0.00065 1.09204 D3 -0.98751 0.00025 0.00014 0.00039 0.00053 -0.98697 D4 -3.13432 -0.00025 -0.00028 -0.00044 -0.00072 -3.13504 D5 1.12942 0.00025 0.00013 0.00044 0.00057 1.12999 D6 -1.01739 -0.00025 -0.00028 -0.00040 -0.00068 -1.01807 D7 -1.15192 -0.00372 -0.00000 0.00000 -0.00000 -1.15192 D8 1.96043 -0.00067 0.00044 0.00014 0.00058 1.96101 D9 0.99538 -0.00237 0.00058 0.00088 0.00146 0.99684 D10 -2.17546 0.00069 0.00101 0.00103 0.00204 -2.17342 D11 -1.09753 0.00024 0.00006 0.00202 0.00208 -1.09546 D12 1.01139 0.00027 0.00004 0.00251 0.00255 1.01393 D13 3.13185 0.00024 0.00006 0.00215 0.00220 3.13405 D14 3.04562 -0.00025 -0.00053 0.00140 0.00087 3.04648 D15 -1.12865 -0.00022 -0.00055 0.00188 0.00133 -1.12731 D16 0.99181 -0.00024 -0.00053 0.00152 0.00099 0.99280 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003935 0.001800 NO RMS Displacement 0.001061 0.001200 YES Predicted change in Energy=-1.724916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160875 -0.318537 0.072030 2 7 0 0.115023 0.441995 1.301678 3 6 0 1.180249 -0.183310 2.043841 4 8 0 1.121765 -1.263395 2.563095 5 1 0 -0.897481 0.230770 -0.515917 6 1 0 0.750407 -0.403425 -0.523406 7 1 0 -0.543087 -1.327402 0.276459 8 1 0 2.104174 0.420357 2.077125 9 6 0 -1.097633 0.563067 2.127588 10 1 0 -1.841696 1.126041 1.562244 11 1 0 -1.522488 -0.408869 2.409653 12 1 0 -0.869044 1.122709 3.036031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471924 0.000000 3 C 2.388500 1.441013 0.000000 4 O 2.956911 2.347990 1.199845 0.000000 5 H 1.090876 2.091275 3.322768 3.973689 0.000000 6 H 1.091873 2.109355 2.612273 3.225515 1.765728 7 H 1.098037 2.148243 2.720748 2.829228 1.783636 8 H 3.113971 2.135066 1.104156 2.009059 3.971114 9 C 2.424883 1.472183 2.398507 2.907121 2.671816 10 H 2.670712 2.089154 3.328436 3.936141 2.451898 11 H 2.706775 2.152446 2.736692 2.783133 3.059205 12 H 3.371052 2.107069 2.624829 3.143323 3.662335 6 7 8 9 10 6 H 0.000000 7 H 1.779507 0.000000 8 H 3.045335 3.647609 0.000000 9 C 3.373000 2.703345 3.205383 0.000000 10 H 3.661721 3.059250 4.041408 1.090955 0.000000 11 H 3.710649 2.520604 3.735086 1.097598 1.782118 12 H 4.197774 3.704663 3.202003 1.091202 1.765818 11 12 11 H 0.000000 12 H 1.779064 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5918185 4.5691587 3.4877930 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.4046100584 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.14D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000161 -0.000127 -0.000083 Rot= 1.000000 -0.000075 -0.000040 0.000015 Ang= -0.01 deg. 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) = -248.559958813 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001550108 0.001276389 -0.001138844 2 7 -0.002626451 -0.001082384 0.002868991 3 6 0.002173612 -0.001575774 -0.004447422 4 8 -0.001101479 0.001381103 0.002725328 5 1 -0.000001628 0.000000192 0.000000980 6 1 0.000001253 0.000001042 0.000002232 7 1 -0.000002902 -0.000000662 -0.000002136 8 1 0.000003908 -0.000001661 -0.000001345 9 6 0.000006953 0.000004706 -0.000009899 10 1 -0.000000003 -0.000001265 0.000000190 11 1 -0.000003961 -0.000000555 -0.000000252 12 1 0.000000589 -0.000001131 0.000002177 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447422 RMS 0.001281985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003650350 RMS 0.000698539 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 50 out of 61 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= -1.76D-07 DEPred=-1.72D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.43D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00346 0.00492 0.01436 0.04456 0.06124 Eigenvalues --- 0.06438 0.06684 0.07268 0.11948 0.12730 Eigenvalues --- 0.13718 0.14907 0.15400 0.16940 0.17675 Eigenvalues --- 0.18807 0.19962 0.24848 0.31630 0.32144 Eigenvalues --- 0.32773 0.33838 0.34097 0.34259 0.34926 Eigenvalues --- 0.35693 0.36579 0.40733 0.868061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.55628726D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88032 0.14096 -0.02128 Iteration 1 RMS(Cart)= 0.00017318 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78153 0.00000 -0.00002 0.00001 -0.00001 2.78152 R2 2.06146 0.00000 0.00000 0.00001 0.00001 2.06146 R3 2.06334 -0.00000 -0.00000 0.00000 -0.00000 2.06334 R4 2.07499 0.00000 -0.00000 0.00001 0.00000 2.07499 R5 2.72312 -0.00001 -0.00001 -0.00002 -0.00003 2.72309 R6 2.78202 -0.00001 0.00003 -0.00009 -0.00005 2.78197 R7 2.26738 -0.00001 0.00002 -0.00002 -0.00000 2.26738 R8 2.08655 0.00000 0.00000 0.00000 0.00000 2.08656 R9 2.06161 -0.00000 0.00000 -0.00000 0.00000 2.06161 R10 2.07416 0.00000 -0.00000 0.00001 0.00001 2.07417 R11 2.06207 0.00000 -0.00001 0.00001 0.00000 2.06208 A1 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A2 1.91698 -0.00000 0.00001 -0.00002 -0.00002 1.91696 A3 1.96540 0.00000 -0.00003 0.00005 0.00002 1.96542 A4 1.88472 0.00000 0.00002 -0.00001 0.00001 1.88473 A5 1.90493 -0.00000 -0.00000 -0.00002 -0.00002 1.90491 A6 1.89717 0.00000 0.00001 0.00000 0.00001 1.89718 A7 1.92261 -0.00020 0.00009 -0.00007 0.00002 1.92263 A8 1.93560 0.00122 0.00003 0.00003 0.00006 1.93566 A9 1.93441 -0.00018 -0.00004 0.00015 0.00011 1.93452 A10 2.18643 0.00002 0.00001 -0.00003 -0.00002 2.18641 A11 1.97887 0.00003 0.00001 0.00002 0.00003 1.97890 A12 2.11752 0.00003 -0.00002 0.00001 -0.00001 2.11752 A13 1.88969 -0.00000 -0.00001 0.00002 0.00001 1.88969 A14 1.97163 0.00000 -0.00001 0.00004 0.00003 1.97166 A15 1.91418 -0.00000 -0.00001 0.00001 0.00001 1.91418 A16 1.90300 -0.00000 -0.00004 0.00001 -0.00003 1.90298 A17 1.88560 0.00000 0.00002 -0.00001 0.00001 1.88561 A18 1.89789 -0.00000 0.00005 -0.00007 -0.00003 1.89787 D1 -3.04308 0.00023 -0.00003 0.00022 0.00018 -3.04290 D2 1.09204 -0.00023 -0.00006 0.00006 -0.00001 1.09203 D3 -0.98697 0.00023 -0.00000 0.00019 0.00019 -0.98679 D4 -3.13504 -0.00023 -0.00003 0.00003 -0.00000 -3.13504 D5 1.12999 0.00024 -0.00001 0.00021 0.00020 1.13020 D6 -1.01807 -0.00023 -0.00004 0.00005 0.00001 -1.01806 D7 -1.15192 -0.00365 0.00000 0.00000 -0.00000 -1.15192 D8 1.96101 -0.00065 0.00012 -0.00019 -0.00007 1.96094 D9 0.99684 -0.00236 0.00008 0.00008 0.00016 0.99701 D10 -2.17342 0.00064 0.00020 -0.00010 0.00010 -2.17332 D11 -1.09546 0.00024 -0.00022 -0.00003 -0.00025 -1.09571 D12 1.01393 0.00023 -0.00029 0.00002 -0.00026 1.01367 D13 3.13405 0.00023 -0.00024 -0.00003 -0.00027 3.13378 D14 3.04648 -0.00024 -0.00033 -0.00006 -0.00039 3.04609 D15 -1.12731 -0.00024 -0.00040 -0.00001 -0.00040 -1.12772 D16 0.99280 -0.00024 -0.00035 -0.00006 -0.00041 0.99239 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-7.722274D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4719 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.441 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4722 -DE/DX = 0.0 ! ! R7 R(3,4) 1.1998 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1042 -DE/DX = 0.0 ! ! R9 R(9,10) 1.091 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0976 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.4601 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8346 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6093 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.9864 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.1446 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.6999 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1577 -DE/DX = -0.0002 ! ! A8 A(1,2,9) 110.9016 -DE/DX = 0.0012 ! ! A9 A(3,2,9) 110.8336 -DE/DX = -0.0002 ! ! A10 A(2,3,4) 125.2734 -DE/DX = 0.0 ! ! A11 A(2,3,8) 113.3809 -DE/DX = 0.0 ! ! A12 A(4,3,8) 121.3251 -DE/DX = 0.0 ! ! A13 A(2,9,10) 108.2711 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.9661 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.6744 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0341 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.0372 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.7412 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -174.3557 -DE/DX = 0.0002 ! ! D2 D(5,1,2,9) 62.5691 -DE/DX = -0.0002 ! ! D3 D(6,1,2,3) -56.5495 -DE/DX = 0.0002 ! ! D4 D(6,1,2,9) -179.6246 -DE/DX = -0.0002 ! ! D5 D(7,1,2,3) 64.7439 -DE/DX = 0.0002 ! ! D6 D(7,1,2,9) -58.3313 -DE/DX = -0.0002 ! ! D7 D(1,2,3,4) -66.0 -DE/DX = -0.0037 ! ! D8 D(1,2,3,8) 112.3574 -DE/DX = -0.0006 ! ! D9 D(9,2,3,4) 57.1149 -DE/DX = -0.0024 ! ! D10 D(9,2,3,8) -124.5277 -DE/DX = 0.0006 ! ! D11 D(1,2,9,10) -62.7651 -DE/DX = 0.0002 ! ! D12 D(1,2,9,11) 58.094 -DE/DX = 0.0002 ! ! D13 D(1,2,9,12) 179.5677 -DE/DX = 0.0002 ! ! D14 D(3,2,9,10) 174.5507 -DE/DX = -0.0002 ! ! D15 D(3,2,9,11) -64.5903 -DE/DX = -0.0002 ! ! D16 D(3,2,9,12) 56.8834 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01722449 RMS(Int)= 0.00978933 Iteration 2 RMS(Cart)= 0.00026491 RMS(Int)= 0.00978511 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00978511 Iteration 1 RMS(Cart)= 0.00679096 RMS(Int)= 0.00384302 Iteration 2 RMS(Cart)= 0.00267248 RMS(Int)= 0.00427640 Iteration 3 RMS(Cart)= 0.00105029 RMS(Int)= 0.00464734 Iteration 4 RMS(Cart)= 0.00041256 RMS(Int)= 0.00481614 Iteration 5 RMS(Cart)= 0.00016203 RMS(Int)= 0.00488553 Iteration 6 RMS(Cart)= 0.00006363 RMS(Int)= 0.00491323 Iteration 7 RMS(Cart)= 0.00002499 RMS(Int)= 0.00492418 Iteration 8 RMS(Cart)= 0.00000981 RMS(Int)= 0.00492848 Iteration 9 RMS(Cart)= 0.00000385 RMS(Int)= 0.00493018 Iteration 10 RMS(Cart)= 0.00000151 RMS(Int)= 0.00493084 Iteration 11 RMS(Cart)= 0.00000059 RMS(Int)= 0.00493110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167118 -0.316898 0.091116 2 7 0 0.128963 0.454351 1.309353 3 6 0 1.187109 -0.174207 2.058830 4 8 0 1.149222 -1.286082 2.508656 5 1 0 -0.902514 0.234382 -0.496507 6 1 0 0.737643 -0.419470 -0.511459 7 1 0 -0.559378 -1.318729 0.310620 8 1 0 2.113014 0.426296 2.094353 9 6 0 -1.098850 0.564519 2.114110 10 1 0 -1.836376 1.125024 1.537843 11 1 0 -1.522472 -0.411171 2.384881 12 1 0 -0.889928 1.121984 3.028625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471934 0.000000 3 C 2.392945 1.440997 0.000000 4 O 2.918316 2.346990 1.200019 0.000000 5 H 1.090879 2.091282 3.326141 3.943657 0.000000 6 H 1.091884 2.109363 2.620794 3.168834 1.765747 7 H 1.098051 2.148277 2.723305 2.784195 1.783633 8 H 3.124787 2.133886 1.104159 2.008179 3.980301 9 C 2.395313 1.472173 2.402994 2.938404 2.638723 10 H 2.637912 2.089155 3.331800 3.958498 2.409133 11 H 2.665939 2.152470 2.739396 2.814025 3.017198 12 H 3.349895 2.107076 2.633381 3.198012 3.635182 6 7 8 9 10 6 H 0.000000 7 H 1.779535 0.000000 8 H 3.065489 3.656295 0.000000 9 C 3.351799 2.662748 3.214897 0.000000 10 H 3.634649 3.018067 4.049149 1.090961 0.000000 11 H 3.673823 2.460441 3.741994 1.097608 1.782107 12 H 4.190139 3.667955 3.220949 1.091217 1.765844 11 12 11 H 0.000000 12 H 1.779068 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6854954 4.5416475 3.5091627 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.5812963053 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.08D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000290 0.023621 -0.007182 Rot= 0.999988 -0.004231 -0.002110 -0.000943 Ang= -0.55 deg. 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) = -248.558969571 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004521157 -0.000325569 -0.002927252 2 7 -0.007419124 -0.000919231 0.002756688 3 6 0.005246537 -0.005846869 -0.012166433 4 8 -0.001842854 0.002240922 0.004945254 5 1 0.000118208 0.000214358 0.000322982 6 1 -0.000160859 -0.000183768 -0.000237623 7 1 0.000126190 0.000207905 -0.000041684 8 1 -0.001395171 0.001799603 0.003683310 9 6 0.000952964 0.002947406 0.003199189 10 1 0.000036417 -0.000059605 0.000186494 11 1 0.000249411 -0.000200273 -0.000097175 12 1 -0.000432875 0.000125120 0.000376249 ------------------------------------------------------------------- Cartesian Forces: Max 0.012166433 RMS 0.003225894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007846763 RMS 0.001984620 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00346 0.00492 0.01428 0.04489 0.06123 Eigenvalues --- 0.06437 0.06685 0.07268 0.11920 0.12724 Eigenvalues --- 0.13717 0.14889 0.15331 0.16942 0.17677 Eigenvalues --- 0.18817 0.19954 0.24852 0.31632 0.32144 Eigenvalues --- 0.32763 0.33839 0.34096 0.34259 0.34926 Eigenvalues --- 0.35694 0.36560 0.40744 0.868051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.62199141D-03 EMin= 3.46497106D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05205092 RMS(Int)= 0.00300729 Iteration 2 RMS(Cart)= 0.00287985 RMS(Int)= 0.00062383 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00062382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062382 Iteration 1 RMS(Cart)= 0.00003924 RMS(Int)= 0.00002246 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00002500 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00002719 Iteration 4 RMS(Cart)= 0.00000242 RMS(Int)= 0.00002819 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00002860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78155 0.00151 0.00000 -0.00396 -0.00396 2.77759 R2 2.06146 -0.00015 0.00000 0.00057 0.00057 2.06203 R3 2.06336 0.00001 0.00000 -0.00094 -0.00094 2.06242 R4 2.07502 -0.00024 0.00000 0.00029 0.00029 2.07530 R5 2.72309 0.00042 0.00000 0.00157 0.00157 2.72466 R6 2.78200 0.00154 0.00000 -0.00631 -0.00631 2.77570 R7 2.26771 -0.00016 0.00000 -0.00142 -0.00142 2.26628 R8 2.08656 -0.00007 0.00000 0.00001 0.00001 2.08657 R9 2.06162 -0.00015 0.00000 0.00004 0.00004 2.06165 R10 2.07418 0.00006 0.00000 0.00183 0.00183 2.07601 R11 2.06210 0.00030 0.00000 0.00121 0.00121 2.06331 A1 1.89298 -0.00065 0.00000 -0.00224 -0.00224 1.89074 A2 1.91696 0.00061 0.00000 -0.00354 -0.00354 1.91342 A3 1.96542 -0.00000 0.00000 0.00812 0.00812 1.97355 A4 1.88473 0.00001 0.00000 0.00071 0.00070 1.88543 A5 1.90491 0.00022 0.00000 -0.00360 -0.00360 1.90131 A6 1.89718 -0.00018 0.00000 0.00029 0.00029 1.89747 A7 1.92796 -0.00253 0.00000 0.00995 0.00918 1.93714 A8 1.90062 0.00647 0.00000 0.05430 0.05407 1.95469 A9 1.93987 -0.00206 0.00000 -0.00197 -0.00309 1.93678 A10 2.18454 0.00084 0.00000 -0.00024 -0.00245 2.18209 A11 1.97716 0.00021 0.00000 0.00805 0.00583 1.98299 A12 2.11569 -0.00009 0.00000 0.00461 0.00239 2.11807 A13 1.88969 0.00016 0.00000 0.00273 0.00273 1.89242 A14 1.97167 -0.00068 0.00000 -0.00062 -0.00062 1.97105 A15 1.91418 0.00083 0.00000 0.00170 0.00169 1.91588 A16 1.90297 0.00011 0.00000 -0.00037 -0.00037 1.90260 A17 1.88562 -0.00031 0.00000 -0.00111 -0.00111 1.88451 A18 1.89787 -0.00012 0.00000 -0.00236 -0.00236 1.89551 D1 -3.04954 -0.00002 0.00000 0.02310 0.02342 -3.02611 D2 1.09865 -0.00008 0.00000 -0.01657 -0.01690 1.08175 D3 -0.99343 -0.00004 0.00000 0.02064 0.02097 -0.97246 D4 -3.12842 -0.00011 0.00000 -0.01903 -0.01936 3.13540 D5 1.12356 0.00015 0.00000 0.02399 0.02431 1.14787 D6 -1.01143 0.00009 0.00000 -0.01568 -0.01601 -1.02744 D7 -1.04720 -0.00785 0.00000 0.00000 0.00000 -1.04720 D8 1.97957 0.00161 0.00000 0.12296 0.12314 2.10271 D9 1.06460 -0.00276 0.00000 0.07400 0.07362 1.13821 D10 -2.19182 0.00669 0.00000 0.19696 0.19676 -1.99506 D11 -1.10251 0.00005 0.00000 0.01672 0.01683 -1.08567 D12 1.00686 -0.00012 0.00000 0.01775 0.01786 1.02472 D13 3.12697 -0.00014 0.00000 0.01552 0.01563 -3.14058 D14 3.05290 0.00022 0.00000 -0.03078 -0.03090 3.02200 D15 -1.12092 0.00005 0.00000 -0.02975 -0.02987 -1.15079 D16 0.99919 0.00003 0.00000 -0.03198 -0.03210 0.96709 Item Value Threshold Converged? Maximum Force 0.005307 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.187883 0.001800 NO RMS Displacement 0.052082 0.001200 NO Predicted change in Energy=-8.672282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169791 -0.337477 0.064859 2 7 0 0.109839 0.419435 1.293399 3 6 0 1.183997 -0.186631 2.040221 4 8 0 1.174029 -1.303467 2.477049 5 1 0 -0.901984 0.219317 -0.522121 6 1 0 0.742495 -0.424533 -0.527830 7 1 0 -0.560978 -1.344989 0.259651 8 1 0 2.048643 0.482686 2.193776 9 6 0 -1.088484 0.575083 2.128429 10 1 0 -1.829557 1.144393 1.565458 11 1 0 -1.528275 -0.385599 2.429344 12 1 0 -0.840620 1.141783 3.028186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469836 0.000000 3 C 2.399490 1.441830 0.000000 4 O 2.925346 2.345616 1.199266 0.000000 5 H 1.091180 2.088049 3.328921 3.952686 0.000000 6 H 1.091386 2.104616 2.616564 3.160387 1.766037 7 H 1.098204 2.152167 2.749030 2.815818 1.781715 8 H 3.182201 2.138607 1.104164 2.008864 4.018913 9 C 2.436203 1.468836 2.398366 2.961326 2.680815 10 H 2.683758 2.088262 3.328443 3.980520 2.464577 11 H 2.727377 2.149853 2.747258 2.854330 3.077225 12 H 3.379279 2.105859 2.615307 3.215868 3.668704 6 7 8 9 10 6 H 0.000000 7 H 1.779440 0.000000 8 H 3.152175 3.727112 0.000000 9 C 3.377488 2.730801 3.139168 0.000000 10 H 3.668628 3.084063 3.984102 1.090981 0.000000 11 H 3.728645 2.561965 3.688326 1.098579 1.782680 12 H 4.195812 3.731893 3.078715 1.091856 1.765666 11 12 11 H 0.000000 12 H 1.778870 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5725070 4.5562985 3.4640086 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.2348721728 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.24D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.018874 -0.018485 -0.019436 Rot= 0.999993 -0.000422 -0.003804 -0.000082 Ang= -0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.559837317 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000764152 -0.000200171 0.000360147 2 7 0.002039952 -0.000503739 -0.001136924 3 6 -0.002384318 0.001257397 0.001194425 4 8 0.001090941 -0.001267745 -0.000778608 5 1 0.000067472 -0.000005493 -0.000042240 6 1 -0.000075658 -0.000043193 -0.000046617 7 1 0.000112193 0.000056338 0.000100822 8 1 -0.000233045 0.000202725 0.000154135 9 6 0.000057852 0.000470341 0.000354116 10 1 -0.000098729 0.000029123 0.000021941 11 1 0.000182199 -0.000010717 -0.000092944 12 1 0.000005293 0.000015136 -0.000088253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384318 RMS 0.000728963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531806 RMS 0.000418113 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.68D-04 DEPred=-8.67D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 5.0454D+00 7.8666D-01 Trust test= 1.00D+00 RLast= 2.62D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00493 0.01344 0.04617 0.06122 Eigenvalues --- 0.06433 0.06683 0.07252 0.12042 0.12764 Eigenvalues --- 0.13694 0.14948 0.15379 0.16945 0.17724 Eigenvalues --- 0.18747 0.19898 0.24771 0.31576 0.32139 Eigenvalues --- 0.32781 0.33848 0.34101 0.34259 0.34915 Eigenvalues --- 0.35692 0.36600 0.40920 0.868641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.04160247D-05 EMin= 3.47230421D-03 Quartic linear search produced a step of 0.10994. Iteration 1 RMS(Cart)= 0.00997272 RMS(Int)= 0.00011587 Iteration 2 RMS(Cart)= 0.00009977 RMS(Int)= 0.00008577 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008577 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77759 -0.00009 -0.00044 -0.00234 -0.00278 2.77481 R2 2.06203 -0.00003 0.00006 -0.00011 -0.00004 2.06199 R3 2.06242 -0.00003 -0.00010 -0.00021 -0.00031 2.06211 R4 2.07530 -0.00007 0.00003 0.00016 0.00019 2.07549 R5 2.72466 -0.00092 0.00017 -0.00521 -0.00504 2.71962 R6 2.77570 0.00005 -0.00069 -0.00058 -0.00127 2.77443 R7 2.26628 0.00089 -0.00016 0.00145 0.00129 2.26758 R8 2.08657 -0.00004 0.00000 0.00028 0.00028 2.08684 R9 2.06165 0.00007 0.00000 0.00017 0.00017 2.06183 R10 2.07601 -0.00009 0.00020 -0.00015 0.00005 2.07607 R11 2.06331 -0.00006 0.00013 -0.00022 -0.00009 2.06322 A1 1.89074 0.00008 -0.00025 0.00093 0.00068 1.89142 A2 1.91342 0.00014 -0.00039 0.00037 -0.00002 1.91340 A3 1.97355 -0.00020 0.00089 -0.00040 0.00050 1.97404 A4 1.88543 -0.00008 0.00008 -0.00015 -0.00008 1.88535 A5 1.90131 0.00009 -0.00040 0.00008 -0.00032 1.90099 A6 1.89747 -0.00002 0.00003 -0.00081 -0.00078 1.89669 A7 1.93714 0.00038 0.00101 0.00785 0.00871 1.94585 A8 1.95469 -0.00023 0.00594 0.00329 0.00915 1.96384 A9 1.93678 -0.00028 -0.00034 0.00143 0.00085 1.93763 A10 2.18209 0.00092 -0.00027 0.00387 0.00334 2.18543 A11 1.98299 -0.00064 0.00064 -0.00180 -0.00143 1.98156 A12 2.11807 -0.00027 0.00026 -0.00206 -0.00207 2.11601 A13 1.89242 0.00017 0.00030 0.00115 0.00145 1.89387 A14 1.97105 -0.00029 -0.00007 -0.00128 -0.00135 1.96970 A15 1.91588 -0.00002 0.00019 -0.00070 -0.00051 1.91537 A16 1.90260 0.00006 -0.00004 0.00038 0.00034 1.90294 A17 1.88451 -0.00003 -0.00012 -0.00001 -0.00013 1.88438 A18 1.89551 0.00012 -0.00026 0.00052 0.00026 1.89576 D1 -3.02611 -0.00013 0.00258 0.00547 0.00811 -3.01800 D2 1.08175 0.00012 -0.00186 -0.00478 -0.00671 1.07504 D3 -0.97246 -0.00010 0.00231 0.00603 0.00840 -0.96406 D4 3.13540 0.00015 -0.00213 -0.00422 -0.00642 3.12899 D5 1.14787 -0.00016 0.00267 0.00498 0.00772 1.15560 D6 -1.02744 0.00009 -0.00176 -0.00527 -0.00710 -1.03454 D7 -1.04720 0.00153 0.00000 0.00000 -0.00000 -1.04720 D8 2.10271 0.00039 0.01354 -0.00086 0.01270 2.11541 D9 1.13821 0.00131 0.00809 0.01114 0.01919 1.15740 D10 -1.99506 0.00017 0.02163 0.01028 0.03188 -1.96318 D11 -1.08567 0.00010 0.00185 0.01091 0.01277 -1.07290 D12 1.02472 0.00011 0.00196 0.01136 0.01333 1.03806 D13 -3.14058 0.00005 0.00172 0.01065 0.01238 -3.12820 D14 3.02200 -0.00002 -0.00340 -0.00291 -0.00631 3.01568 D15 -1.15079 -0.00001 -0.00328 -0.00246 -0.00575 -1.15655 D16 0.96709 -0.00007 -0.00353 -0.00317 -0.00671 0.96038 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.026656 0.001800 NO RMS Displacement 0.009980 0.001200 NO Predicted change in Energy=-2.168534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171091 -0.339796 0.060091 2 7 0 0.107320 0.407975 1.292742 3 6 0 1.182466 -0.189180 2.040176 4 8 0 1.184548 -1.307007 2.476455 5 1 0 -0.900585 0.221903 -0.525534 6 1 0 0.742252 -0.425583 -0.530846 7 1 0 -0.564845 -1.347879 0.247169 8 1 0 2.034823 0.492628 2.207882 9 6 0 -1.086669 0.575818 2.130432 10 1 0 -1.827896 1.144704 1.567057 11 1 0 -1.528891 -0.381115 2.439717 12 1 0 -0.832118 1.147533 3.025080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468367 0.000000 3 C 2.403234 1.439163 0.000000 4 O 2.934632 2.345796 1.199951 0.000000 5 H 1.091157 2.087253 3.330309 3.961980 0.000000 6 H 1.091220 2.103196 2.619127 3.164869 1.765836 7 H 1.098304 2.151291 2.758723 2.834036 1.781574 8 H 3.189356 2.135396 1.104310 2.008429 4.020134 9 C 2.441914 1.468164 2.396319 2.970385 2.685896 10 H 2.686949 2.088799 3.326465 3.989074 2.467875 11 H 2.740063 2.148348 2.747350 2.867295 3.090487 12 H 3.382346 2.104872 2.610630 3.223771 3.669924 6 7 8 9 10 6 H 0.000000 7 H 1.778887 0.000000 8 H 3.164567 3.740339 0.000000 9 C 3.380851 2.742187 3.123561 0.000000 10 H 3.670512 3.090368 3.969441 1.091073 0.000000 11 H 3.739560 2.582883 3.676579 1.098607 1.782992 12 H 4.194990 3.743702 3.052224 1.091810 1.765619 11 12 11 H 0.000000 12 H 1.779018 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5694362 4.5477078 3.4484096 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1570597167 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.25D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.001310 -0.006087 -0.000695 Rot= 1.000000 0.000073 -0.000607 -0.000394 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.559864120 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001256349 -0.000956232 0.000848834 2 7 0.002194827 0.000677759 -0.001889906 3 6 -0.002014922 0.000971222 0.003224592 4 8 0.001025618 -0.000871299 -0.002036330 5 1 0.000033308 0.000019736 -0.000026765 6 1 0.000017631 -0.000008555 -0.000041655 7 1 0.000034634 0.000002504 -0.000006673 8 1 -0.000046984 0.000039542 -0.000006806 9 6 0.000011792 0.000104516 -0.000038875 10 1 -0.000027882 0.000004721 0.000002415 11 1 0.000024301 0.000015125 -0.000020929 12 1 0.000004026 0.000000960 -0.000007902 ------------------------------------------------------------------- Cartesian Forces: Max 0.003224592 RMS 0.000963856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002701039 RMS 0.000520549 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 51 out of 61 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 DE= -2.68D-05 DEPred=-2.17D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 5.0454D+00 1.5620D-01 Trust test= 1.24D+00 RLast= 5.21D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00348 0.00491 0.01018 0.04712 0.06123 Eigenvalues --- 0.06432 0.06686 0.07249 0.12110 0.12775 Eigenvalues --- 0.13705 0.14942 0.15588 0.16932 0.17726 Eigenvalues --- 0.18729 0.20088 0.24738 0.31507 0.32150 Eigenvalues --- 0.32785 0.33835 0.34101 0.34252 0.34904 Eigenvalues --- 0.35697 0.36585 0.40689 0.870181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.71863698D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27791 -0.27791 Iteration 1 RMS(Cart)= 0.00273610 RMS(Int)= 0.00001090 Iteration 2 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77481 0.00005 -0.00077 0.00029 -0.00048 2.77433 R2 2.06199 0.00000 -0.00001 0.00004 0.00003 2.06202 R3 2.06211 0.00004 -0.00009 0.00018 0.00009 2.06219 R4 2.07549 -0.00002 0.00005 -0.00004 0.00001 2.07551 R5 2.71962 -0.00022 -0.00140 -0.00009 -0.00149 2.71813 R6 2.77443 -0.00003 -0.00035 -0.00041 -0.00076 2.77367 R7 2.26758 0.00007 0.00036 -0.00013 0.00023 2.26781 R8 2.08684 -0.00001 0.00008 -0.00004 0.00004 2.08688 R9 2.06183 0.00002 0.00005 0.00001 0.00006 2.06189 R10 2.07607 -0.00003 0.00001 0.00001 0.00003 2.07609 R11 2.06322 -0.00001 -0.00002 0.00005 0.00003 2.06325 A1 1.89142 0.00001 0.00019 0.00000 0.00019 1.89161 A2 1.91340 0.00002 -0.00001 -0.00010 -0.00011 1.91330 A3 1.97404 0.00001 0.00014 0.00028 0.00042 1.97446 A4 1.88535 -0.00003 -0.00002 -0.00035 -0.00037 1.88499 A5 1.90099 0.00002 -0.00009 0.00026 0.00018 1.90116 A6 1.89669 -0.00002 -0.00022 -0.00012 -0.00034 1.89635 A7 1.94585 0.00018 0.00242 -0.00011 0.00228 1.94813 A8 1.96384 -0.00089 0.00254 -0.00033 0.00219 1.96603 A9 1.93763 0.00020 0.00024 0.00139 0.00158 1.93921 A10 2.18543 0.00010 0.00093 -0.00041 0.00051 2.18594 A11 1.98156 -0.00009 -0.00040 0.00004 -0.00036 1.98120 A12 2.11601 0.00003 -0.00057 0.00039 -0.00020 2.11581 A13 1.89387 0.00004 0.00040 -0.00000 0.00040 1.89427 A14 1.96970 -0.00004 -0.00038 0.00029 -0.00008 1.96962 A15 1.91537 -0.00001 -0.00014 0.00012 -0.00003 1.91534 A16 1.90294 -0.00000 0.00009 -0.00017 -0.00007 1.90286 A17 1.88438 -0.00000 -0.00004 0.00001 -0.00003 1.88435 A18 1.89576 0.00002 0.00007 -0.00026 -0.00019 1.89557 D1 -3.01800 -0.00012 0.00225 0.00198 0.00425 -3.01375 D2 1.07504 0.00016 -0.00186 0.00047 -0.00140 1.07364 D3 -0.96406 -0.00014 0.00234 0.00151 0.00386 -0.96020 D4 3.12899 0.00014 -0.00178 -0.00000 -0.00180 3.12719 D5 1.15560 -0.00015 0.00215 0.00147 0.00363 1.15923 D6 -1.03454 0.00013 -0.00197 -0.00004 -0.00203 -1.03657 D7 -1.04720 0.00270 -0.00000 0.00000 -0.00000 -1.04720 D8 2.11541 0.00047 0.00353 -0.00119 0.00234 2.11774 D9 1.15740 0.00182 0.00533 0.00056 0.00589 1.16329 D10 -1.96318 -0.00042 0.00886 -0.00063 0.00823 -1.95495 D11 -1.07290 -0.00014 0.00355 -0.00101 0.00254 -1.07036 D12 1.03806 -0.00014 0.00371 -0.00103 0.00267 1.04073 D13 -3.12820 -0.00015 0.00344 -0.00108 0.00236 -3.12584 D14 3.01568 0.00015 -0.00175 -0.00171 -0.00346 3.01222 D15 -1.15655 0.00015 -0.00160 -0.00173 -0.00333 -1.15988 D16 0.96038 0.00014 -0.00186 -0.00178 -0.00364 0.95674 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007921 0.001800 NO RMS Displacement 0.002736 0.001200 NO Predicted change in Energy=-1.353585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171589 -0.340729 0.059342 2 7 0 0.106439 0.404504 1.293311 3 6 0 1.182661 -0.189571 2.040131 4 8 0 1.188740 -1.307803 2.475664 5 1 0 -0.899557 0.222870 -0.526388 6 1 0 0.742328 -0.426533 -0.530789 7 1 0 -0.566516 -1.348829 0.243886 8 1 0 2.031609 0.495838 2.210554 9 6 0 -1.086603 0.575987 2.130907 10 1 0 -1.826996 1.145879 1.567392 11 1 0 -1.530767 -0.379637 2.441507 12 1 0 -0.830436 1.148025 3.024903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468112 0.000000 3 C 2.404239 1.438373 0.000000 4 O 2.936722 2.345492 1.200071 0.000000 5 H 1.091174 2.087181 3.330579 3.964374 0.000000 6 H 1.091266 2.102931 2.619098 3.164598 1.765653 7 H 1.098312 2.151358 2.762244 2.839619 1.781706 8 H 3.190868 2.134468 1.104328 2.008440 4.019589 9 C 2.443153 1.467761 2.396639 2.974005 2.687172 10 H 2.687859 2.088762 3.326401 3.992515 2.469009 11 H 2.742916 2.147947 2.749531 2.873739 3.093516 12 H 3.383049 2.104511 2.609884 3.226426 3.670472 6 7 8 9 10 6 H 0.000000 7 H 1.778714 0.000000 8 H 3.166698 3.744440 0.000000 9 C 3.381517 2.745223 3.120259 0.000000 10 H 3.671003 3.092579 3.965481 1.091104 0.000000 11 H 3.742153 2.588175 3.675638 1.098622 1.782983 12 H 4.194731 3.746730 3.046278 1.091824 1.765638 11 12 11 H 0.000000 12 H 1.778923 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5702590 4.5442161 3.4436650 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1333572449 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.26D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000613 -0.001715 -0.000009 Rot= 1.000000 0.000006 -0.000261 -0.000244 Ang= 0.04 deg. 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) = -248.559865662 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001252339 -0.001080456 0.000934205 2 7 0.002220434 0.001005707 -0.002301827 3 6 -0.002037621 0.000894017 0.003676073 4 8 0.001069803 -0.000846494 -0.002268231 5 1 0.000006476 0.000007656 0.000004995 6 1 0.000003397 -0.000005164 -0.000007945 7 1 0.000000354 -0.000002055 -0.000006022 8 1 0.000004631 -0.000002219 -0.000005650 9 6 -0.000004917 0.000024842 -0.000015694 10 1 -0.000009847 -0.000000834 -0.000001050 11 1 -0.000000969 0.000000703 -0.000006211 12 1 0.000000597 0.000004296 -0.000002643 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676073 RMS 0.001058309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002955164 RMS 0.000567185 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 51 out of 61 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= -1.54D-06 DEPred=-1.35D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 5.0454D+00 4.6039D-02 Trust test= 1.14D+00 RLast= 1.53D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00349 0.00481 0.00895 0.04350 0.06128 Eigenvalues --- 0.06436 0.06687 0.07245 0.12145 0.12783 Eigenvalues --- 0.13670 0.14884 0.15597 0.16898 0.17779 Eigenvalues --- 0.18663 0.19903 0.25511 0.31508 0.32271 Eigenvalues --- 0.32794 0.33818 0.34107 0.34257 0.34906 Eigenvalues --- 0.35687 0.36659 0.40733 0.874331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.44902176D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15834 -0.14765 -0.01070 Iteration 1 RMS(Cart)= 0.00059080 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77433 0.00001 -0.00011 0.00002 -0.00009 2.77424 R2 2.06202 -0.00000 0.00000 -0.00000 0.00000 2.06202 R3 2.06219 0.00001 0.00001 0.00001 0.00003 2.06222 R4 2.07551 0.00000 0.00000 0.00000 0.00001 2.07552 R5 2.71813 -0.00001 -0.00029 0.00007 -0.00022 2.71791 R6 2.77367 0.00000 -0.00013 -0.00004 -0.00018 2.77349 R7 2.26781 -0.00003 0.00005 -0.00005 0.00000 2.26781 R8 2.08688 0.00000 0.00001 -0.00000 0.00001 2.08689 R9 2.06189 0.00001 0.00001 0.00001 0.00002 2.06191 R10 2.07609 -0.00000 0.00001 0.00001 0.00002 2.07611 R11 2.06325 -0.00000 0.00000 0.00000 0.00001 2.06326 A1 1.89161 -0.00002 0.00004 -0.00009 -0.00006 1.89155 A2 1.91330 0.00001 -0.00002 0.00005 0.00003 1.91333 A3 1.97446 0.00001 0.00007 0.00005 0.00012 1.97458 A4 1.88499 -0.00000 -0.00006 0.00000 -0.00006 1.88493 A5 1.90116 0.00000 0.00002 0.00001 0.00003 1.90120 A6 1.89635 -0.00001 -0.00006 -0.00002 -0.00008 1.89627 A7 1.94813 0.00016 0.00045 -0.00011 0.00034 1.94847 A8 1.96603 -0.00097 0.00045 -0.00011 0.00033 1.96636 A9 1.93921 0.00021 0.00026 0.00033 0.00058 1.93980 A10 2.18594 -0.00000 0.00012 -0.00013 -0.00002 2.18592 A11 1.98120 0.00003 -0.00007 0.00011 0.00004 1.98123 A12 2.11581 0.00003 -0.00005 0.00003 -0.00002 2.11579 A13 1.89427 0.00001 0.00008 -0.00001 0.00006 1.89433 A14 1.96962 -0.00000 -0.00003 0.00003 0.00000 1.96962 A15 1.91534 -0.00000 -0.00001 0.00003 0.00002 1.91536 A16 1.90286 -0.00001 -0.00001 -0.00008 -0.00009 1.90277 A17 1.88435 -0.00000 -0.00001 -0.00001 -0.00001 1.88434 A18 1.89557 0.00001 -0.00003 0.00005 0.00002 1.89559 D1 -3.01375 -0.00018 0.00076 0.00057 0.00133 -3.01242 D2 1.07364 0.00019 -0.00029 0.00031 0.00001 1.07365 D3 -0.96020 -0.00018 0.00070 0.00055 0.00125 -0.95895 D4 3.12719 0.00018 -0.00035 0.00028 -0.00007 3.12712 D5 1.15923 -0.00018 0.00066 0.00059 0.00125 1.16048 D6 -1.03657 0.00019 -0.00040 0.00033 -0.00007 -1.03663 D7 -1.04720 0.00296 -0.00000 0.00000 -0.00000 -1.04720 D8 2.11774 0.00050 0.00051 -0.00043 0.00007 2.11782 D9 1.16329 0.00195 0.00114 0.00003 0.00116 1.16445 D10 -1.95495 -0.00051 0.00164 -0.00041 0.00123 -1.95372 D11 -1.07036 -0.00019 0.00054 0.00034 0.00088 -1.06948 D12 1.04073 -0.00020 0.00057 0.00024 0.00080 1.04153 D13 -3.12584 -0.00019 0.00051 0.00034 0.00085 -3.12500 D14 3.01222 0.00020 -0.00062 0.00031 -0.00031 3.01192 D15 -1.15988 0.00019 -0.00059 0.00021 -0.00038 -1.16025 D16 0.95674 0.00020 -0.00065 0.00031 -0.00034 0.95640 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001888 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-6.323288D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171668 -0.340845 0.059333 2 7 0 0.106244 0.403850 1.293598 3 6 0 1.182848 -0.189640 2.040110 4 8 0 1.189739 -1.308010 2.475279 5 1 0 -0.899068 0.223380 -0.526502 6 1 0 0.742429 -0.426939 -0.530502 7 1 0 -0.567177 -1.348830 0.243286 8 1 0 2.031303 0.496322 2.210787 9 6 0 -1.086714 0.575982 2.131014 10 1 0 -1.827019 1.145759 1.567243 11 1 0 -1.531136 -0.379405 2.442010 12 1 0 -0.830467 1.148377 3.024764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468065 0.000000 3 C 2.404382 1.438258 0.000000 4 O 2.936942 2.345377 1.200072 0.000000 5 H 1.091175 2.087099 3.330534 3.964714 0.000000 6 H 1.091280 2.102922 2.618840 3.164030 1.765628 7 H 1.098316 2.151403 2.763129 2.840811 1.781732 8 H 3.191032 2.134395 1.104332 2.008433 4.019244 9 C 2.443305 1.467666 2.396946 2.974925 2.687365 10 H 2.687744 2.088736 3.326589 3.993287 2.468936 11 H 2.743500 2.147871 2.750135 2.875165 3.094338 12 H 3.383132 2.104445 2.610225 3.227539 3.670398 6 7 8 9 10 6 H 0.000000 7 H 1.778679 0.000000 8 H 3.166745 3.745363 0.000000 9 C 3.381609 2.745603 3.120054 0.000000 10 H 3.670964 3.092416 3.965169 1.091117 0.000000 11 H 3.742617 2.589091 3.675776 1.098632 1.782944 12 H 4.194704 3.747263 3.045893 1.091828 1.765642 11 12 11 H 0.000000 12 H 1.778948 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5707968 4.5433104 3.4427195 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1283447873 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.26D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000153 -0.000190 0.000030 Rot= 1.000000 -0.000026 -0.000065 -0.000066 Ang= -0.01 deg. 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) = -248.559865733 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001251730 -0.001095729 0.000942287 2 7 0.002244434 0.001075377 -0.002384790 3 6 -0.002070971 0.000886863 0.003722719 4 8 0.001084824 -0.000867205 -0.002279121 5 1 -0.000000699 0.000000840 0.000002796 6 1 -0.000001584 -0.000001966 0.000001094 7 1 -0.000002569 -0.000001835 -0.000001654 8 1 0.000003513 -0.000001982 -0.000000972 9 6 -0.000003095 0.000006350 -0.000001031 10 1 -0.000000500 -0.000000764 -0.000000266 11 1 -0.000001344 -0.000000144 -0.000000667 12 1 -0.000000281 0.000000194 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.003722719 RMS 0.001074890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002982790 RMS 0.000572395 Search for a local minimum. Step number 5 out of a maximum of 55 on scan point 51 out of 61 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 5 DE= -7.09D-08 DEPred=-6.32D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.31D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00352 0.00460 0.00880 0.04014 0.06127 Eigenvalues --- 0.06438 0.06686 0.07255 0.12119 0.12804 Eigenvalues --- 0.13662 0.14867 0.15239 0.16907 0.17799 Eigenvalues --- 0.18616 0.19643 0.25441 0.31500 0.32236 Eigenvalues --- 0.32771 0.33845 0.34103 0.34260 0.34903 Eigenvalues --- 0.35701 0.36676 0.41041 0.871871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.82572379D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21692 -0.17412 -0.05900 0.01620 Iteration 1 RMS(Cart)= 0.00013235 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77424 0.00000 0.00000 -0.00002 -0.00001 2.77423 R2 2.06202 -0.00000 0.00000 -0.00000 0.00000 2.06202 R3 2.06222 -0.00000 0.00001 -0.00002 -0.00000 2.06222 R4 2.07552 0.00000 -0.00000 0.00001 0.00001 2.07552 R5 2.71791 0.00001 -0.00003 0.00002 -0.00001 2.71791 R6 2.77349 0.00000 -0.00005 0.00002 -0.00003 2.77346 R7 2.26781 -0.00001 -0.00001 0.00000 -0.00001 2.26780 R8 2.08689 0.00000 -0.00000 0.00000 0.00000 2.08689 R9 2.06191 0.00000 0.00001 -0.00000 0.00000 2.06192 R10 2.07611 0.00000 0.00000 0.00000 0.00001 2.07612 R11 2.06326 -0.00000 0.00000 -0.00001 -0.00000 2.06325 A1 1.89155 -0.00001 -0.00002 -0.00001 -0.00002 1.89153 A2 1.91333 0.00000 0.00000 0.00001 0.00001 1.91334 A3 1.97458 0.00000 0.00004 -0.00001 0.00003 1.97461 A4 1.88493 0.00000 -0.00003 0.00003 0.00001 1.88494 A5 1.90120 -0.00000 0.00002 -0.00003 -0.00001 1.90119 A6 1.89627 -0.00000 -0.00002 0.00000 -0.00002 1.89626 A7 1.94847 0.00016 0.00003 -0.00002 0.00001 1.94849 A8 1.96636 -0.00097 0.00002 0.00002 0.00004 1.96640 A9 1.93980 0.00018 0.00018 -0.00003 0.00015 1.93995 A10 2.18592 0.00000 -0.00004 -0.00001 -0.00005 2.18588 A11 1.98123 0.00003 0.00002 0.00003 0.00004 1.98127 A12 2.11579 0.00002 0.00002 -0.00001 0.00001 2.11580 A13 1.89433 -0.00000 0.00001 -0.00001 -0.00000 1.89433 A14 1.96962 0.00000 0.00002 -0.00001 0.00000 1.96962 A15 1.91536 0.00000 0.00001 0.00001 0.00002 1.91538 A16 1.90277 -0.00000 -0.00003 -0.00000 -0.00003 1.90274 A17 1.88434 0.00000 -0.00000 0.00001 0.00001 1.88434 A18 1.89559 0.00000 -0.00001 0.00001 0.00001 1.89560 D1 -3.01242 -0.00020 0.00034 -0.00001 0.00033 -3.01209 D2 1.07365 0.00020 0.00005 0.00004 0.00009 1.07374 D3 -0.95895 -0.00020 0.00030 0.00003 0.00033 -0.95862 D4 3.12712 0.00020 0.00001 0.00008 0.00009 3.12721 D5 1.16048 -0.00020 0.00030 0.00004 0.00034 1.16082 D6 -1.03663 0.00020 0.00001 0.00008 0.00010 -1.03654 D7 -1.04720 0.00298 -0.00000 0.00000 -0.00000 -1.04720 D8 2.11782 0.00051 -0.00009 0.00005 -0.00004 2.11778 D9 1.16445 0.00196 0.00019 -0.00001 0.00018 1.16464 D10 -1.95372 -0.00051 0.00010 0.00004 0.00014 -1.95358 D11 -1.06948 -0.00020 0.00009 -0.00003 0.00007 -1.06942 D12 1.04153 -0.00020 0.00007 -0.00004 0.00003 1.04156 D13 -3.12500 -0.00020 0.00008 -0.00003 0.00005 -3.12494 D14 3.01192 0.00020 -0.00011 0.00001 -0.00010 3.01181 D15 -1.16025 0.00020 -0.00013 -0.00001 -0.00014 -1.16039 D16 0.95640 0.00020 -0.00012 0.00000 -0.00012 0.95629 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.511521D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4681 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4383 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4677 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1043 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0986 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.3778 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6255 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.135 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.9987 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.9305 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.6484 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6393 -DE/DX = 0.0002 ! ! A8 A(1,2,9) 112.6642 -DE/DX = -0.001 ! ! A9 A(3,2,9) 111.1422 -DE/DX = 0.0002 ! ! A10 A(2,3,4) 125.2442 -DE/DX = 0.0 ! ! A11 A(2,3,8) 113.5162 -DE/DX = 0.0 ! ! A12 A(4,3,8) 121.2258 -DE/DX = 0.0 ! ! A13 A(2,9,10) 108.5373 -DE/DX = 0.0 ! ! A14 A(2,9,11) 112.8508 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.7419 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0207 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.9645 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6096 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -172.599 -DE/DX = -0.0002 ! ! D2 D(5,1,2,9) 61.5157 -DE/DX = 0.0002 ! ! D3 D(6,1,2,3) -54.9439 -DE/DX = -0.0002 ! ! D4 D(6,1,2,9) 179.1709 -DE/DX = 0.0002 ! ! D5 D(7,1,2,3) 66.4905 -DE/DX = -0.0002 ! ! D6 D(7,1,2,9) -59.3947 -DE/DX = 0.0002 ! ! D7 D(1,2,3,4) -60.0 -DE/DX = 0.003 ! ! D8 D(1,2,3,8) 121.3419 -DE/DX = 0.0005 ! ! D9 D(9,2,3,4) 66.7183 -DE/DX = 0.002 ! ! D10 D(9,2,3,8) -111.9398 -DE/DX = -0.0005 ! ! D11 D(1,2,9,10) -61.2768 -DE/DX = -0.0002 ! ! D12 D(1,2,9,11) 59.6755 -DE/DX = -0.0002 ! ! D13 D(1,2,9,12) -179.0491 -DE/DX = -0.0002 ! ! D14 D(3,2,9,10) 172.5701 -DE/DX = 0.0002 ! ! D15 D(3,2,9,11) -66.4776 -DE/DX = 0.0002 ! ! D16 D(3,2,9,12) 54.7979 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01696829 RMS(Int)= 0.00982822 Iteration 2 RMS(Cart)= 0.00026321 RMS(Int)= 0.00982417 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00982417 Iteration 1 RMS(Cart)= 0.00673454 RMS(Int)= 0.00388661 Iteration 2 RMS(Cart)= 0.00266798 RMS(Int)= 0.00432589 Iteration 3 RMS(Cart)= 0.00105554 RMS(Int)= 0.00470473 Iteration 4 RMS(Cart)= 0.00041740 RMS(Int)= 0.00487842 Iteration 5 RMS(Cart)= 0.00016503 RMS(Int)= 0.00495033 Iteration 6 RMS(Cart)= 0.00006524 RMS(Int)= 0.00497923 Iteration 7 RMS(Cart)= 0.00002579 RMS(Int)= 0.00499073 Iteration 8 RMS(Cart)= 0.00001020 RMS(Int)= 0.00499529 Iteration 9 RMS(Cart)= 0.00000403 RMS(Int)= 0.00499710 Iteration 10 RMS(Cart)= 0.00000159 RMS(Int)= 0.00499781 Iteration 11 RMS(Cart)= 0.00000063 RMS(Int)= 0.00499809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177707 -0.339249 0.077589 2 7 0 0.119770 0.415123 1.301381 3 6 0 1.188448 -0.182856 2.055658 4 8 0 1.222422 -1.325606 2.421100 5 1 0 -0.902947 0.227720 -0.508275 6 1 0 0.730271 -0.443086 -0.518825 7 1 0 -0.584146 -1.340198 0.275682 8 1 0 2.039724 0.498821 2.229436 9 6 0 -1.088910 0.577524 2.117941 10 1 0 -1.822346 1.144973 1.542941 11 1 0 -1.533289 -0.381464 2.417743 12 1 0 -0.851978 1.148297 3.018050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468072 0.000000 3 C 2.409065 1.438258 0.000000 4 O 2.902637 2.345154 1.200241 0.000000 5 H 1.091176 2.087085 3.334106 3.938433 0.000000 6 H 1.091290 2.102946 2.627853 3.108731 1.765642 7 H 1.098331 2.151444 2.765836 2.804767 1.781738 8 H 3.201532 2.134131 1.104334 2.008295 4.028383 9 C 2.415326 1.467669 2.401753 3.009329 2.655929 10 H 2.656126 2.088743 3.330299 4.018150 2.427783 11 H 2.704755 2.147887 2.752890 2.912964 3.054507 12 H 3.363590 2.104469 2.619447 3.283241 3.644863 6 7 8 9 10 6 H 0.000000 7 H 1.778691 0.000000 8 H 3.186658 3.752844 0.000000 9 C 3.362082 2.706726 3.131610 0.000000 10 H 3.645361 3.052075 3.975471 1.091124 0.000000 11 H 3.708224 2.531495 3.684669 1.098640 1.782931 12 H 4.188733 3.712805 3.066867 1.091840 1.765665 11 12 11 H 0.000000 12 H 1.778966 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6786572 4.5116915 3.4530065 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.2587551985 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.27D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000929 0.021911 -0.006734 Rot= 0.999988 -0.003917 -0.002368 -0.001475 Ang= -0.55 deg. 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) = -248.560043947 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001583086 -0.002545549 -0.000660865 2 7 -0.002061502 0.000353959 -0.001695717 3 6 0.001534773 -0.002296483 -0.004314543 4 8 0.000123772 0.000015280 -0.000217699 5 1 0.000085429 0.000210800 0.000341870 6 1 -0.000153315 -0.000211763 -0.000159784 7 1 0.000097052 0.000240493 -0.000014112 8 1 -0.002023065 0.001367459 0.003539632 9 6 0.000912844 0.003019092 0.002842545 10 1 0.000009668 -0.000068792 0.000166793 11 1 0.000269502 -0.000163803 -0.000170620 12 1 -0.000378244 0.000079306 0.000342499 ------------------------------------------------------------------- Cartesian Forces: Max 0.004314543 RMS 0.001493120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005288291 RMS 0.001240231 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00352 0.00460 0.00871 0.04029 0.06127 Eigenvalues --- 0.06437 0.06686 0.07255 0.12110 0.12800 Eigenvalues --- 0.13665 0.14862 0.15167 0.16908 0.17802 Eigenvalues --- 0.18628 0.19641 0.25442 0.31501 0.32235 Eigenvalues --- 0.32763 0.33845 0.34101 0.34260 0.34904 Eigenvalues --- 0.35701 0.36656 0.41053 0.871861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.96570837D-03 EMin= 3.51738709D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05989624 RMS(Int)= 0.00826160 Iteration 2 RMS(Cart)= 0.01129735 RMS(Int)= 0.00105900 Iteration 3 RMS(Cart)= 0.00014943 RMS(Int)= 0.00104813 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00104813 Iteration 1 RMS(Cart)= 0.00009803 RMS(Int)= 0.00005843 Iteration 2 RMS(Cart)= 0.00003936 RMS(Int)= 0.00006507 Iteration 3 RMS(Cart)= 0.00001581 RMS(Int)= 0.00007089 Iteration 4 RMS(Cart)= 0.00000635 RMS(Int)= 0.00007361 Iteration 5 RMS(Cart)= 0.00000255 RMS(Int)= 0.00007475 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00007522 Iteration 7 RMS(Cart)= 0.00000041 RMS(Int)= 0.00007541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77425 0.00127 0.00000 -0.00820 -0.00820 2.76605 R2 2.06202 -0.00013 0.00000 0.00053 0.00053 2.06255 R3 2.06224 -0.00002 0.00000 -0.00140 -0.00140 2.06084 R4 2.07555 -0.00026 0.00000 0.00056 0.00056 2.07611 R5 2.71791 -0.00041 0.00000 -0.01082 -0.01082 2.70709 R6 2.77349 0.00142 0.00000 -0.01002 -0.01002 2.76348 R7 2.26813 -0.00008 0.00000 0.00080 0.00080 2.26893 R8 2.08689 -0.00016 0.00000 0.00028 0.00028 2.08717 R9 2.06193 -0.00013 0.00000 0.00047 0.00047 2.06239 R10 2.07613 -0.00001 0.00000 0.00191 0.00191 2.07804 R11 2.06328 0.00024 0.00000 0.00095 0.00095 2.06422 A1 1.89152 -0.00065 0.00000 -0.00206 -0.00206 1.88946 A2 1.91334 0.00056 0.00000 -0.00308 -0.00308 1.91026 A3 1.97461 -0.00004 0.00000 0.00959 0.00959 1.98421 A4 1.88494 0.00007 0.00000 0.00083 0.00082 1.88576 A5 1.90118 0.00022 0.00000 -0.00364 -0.00364 1.89755 A6 1.89626 -0.00016 0.00000 -0.00196 -0.00196 1.89430 A7 1.95422 -0.00221 0.00000 0.02358 0.02117 1.97538 A8 1.93240 0.00386 0.00000 0.07047 0.06928 2.00168 A9 1.94566 -0.00137 0.00000 0.00701 0.00395 1.94960 A10 2.18531 0.00022 0.00000 0.00165 -0.00141 2.18390 A11 1.98084 -0.00017 0.00000 0.00377 0.00071 1.98155 A12 2.11528 0.00017 0.00000 0.00261 -0.00047 2.11481 A13 1.89433 0.00019 0.00000 0.00556 0.00556 1.89989 A14 1.96963 -0.00073 0.00000 -0.00371 -0.00371 1.96592 A15 1.91537 0.00078 0.00000 0.00177 0.00177 1.91714 A16 1.90273 0.00011 0.00000 -0.00093 -0.00093 1.90180 A17 1.88435 -0.00026 0.00000 -0.00045 -0.00046 1.88389 A18 1.89560 -0.00007 0.00000 -0.00215 -0.00215 1.89345 D1 -3.01927 -0.00031 0.00000 0.05416 0.05493 -2.96434 D2 1.08090 0.00020 0.00000 -0.02606 -0.02683 1.05407 D3 -0.96580 -0.00028 0.00000 0.05224 0.05301 -0.91279 D4 3.13437 0.00023 0.00000 -0.02798 -0.02876 3.10562 D5 1.15364 -0.00011 0.00000 0.05402 0.05480 1.20844 D6 -1.02937 0.00040 0.00000 -0.02620 -0.02697 -1.05634 D7 -0.94248 -0.00096 0.00000 0.00000 0.00000 -0.94248 D8 2.13587 0.00292 0.00000 0.14466 0.14496 2.28083 D9 1.23319 0.00141 0.00000 0.11605 0.11524 1.34843 D10 -1.97165 0.00529 0.00000 0.26071 0.26019 -1.71146 D11 -1.07647 -0.00036 0.00000 0.03944 0.03978 -1.03669 D12 1.03450 -0.00057 0.00000 0.03973 0.04005 1.07456 D13 -3.13200 -0.00060 0.00000 0.03574 0.03606 -3.09594 D14 3.01888 0.00065 0.00000 -0.04947 -0.04979 2.96908 D15 -1.15334 0.00044 0.00000 -0.04919 -0.04952 -1.20286 D16 0.96334 0.00041 0.00000 -0.05318 -0.05351 0.90983 Item Value Threshold Converged? Maximum Force 0.005122 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.224101 0.001800 NO RMS Displacement 0.068826 0.001200 NO Predicted change in Energy=-1.104332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182167 -0.365047 0.047772 2 7 0 0.094618 0.359750 1.288967 3 6 0 1.186776 -0.192965 2.033174 4 8 0 1.278135 -1.339607 2.377363 5 1 0 -0.894185 0.219189 -0.537870 6 1 0 0.737041 -0.456901 -0.531810 7 1 0 -0.596800 -1.369958 0.206566 8 1 0 1.931486 0.559467 2.348025 9 6 0 -1.075225 0.589936 2.135727 10 1 0 -1.810083 1.167771 1.572539 11 1 0 -1.541575 -0.345703 2.476802 12 1 0 -0.788707 1.174068 3.013168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463731 0.000000 3 C 2.417734 1.432531 0.000000 4 O 2.917061 2.339472 1.200666 0.000000 5 H 1.091457 2.082024 3.333247 3.955680 0.000000 6 H 1.090548 2.096391 2.617454 3.087918 1.765795 7 H 1.098628 2.154424 2.811219 2.868565 1.779891 8 H 3.257824 2.129688 1.104481 2.008534 4.053220 9 C 2.463554 1.462368 2.395850 3.052839 2.705245 10 H 2.706392 2.088348 3.323394 4.058543 2.488474 11 H 2.783622 2.141435 2.768399 2.991403 3.134720 12 H 3.395636 2.101487 2.594552 3.315817 3.678694 6 7 8 9 10 6 H 0.000000 7 H 1.777078 0.000000 8 H 3.279200 3.834157 0.000000 9 C 3.390565 2.791368 3.014350 0.000000 10 H 3.681805 3.126980 3.869205 1.091371 0.000000 11 H 3.775739 2.663770 3.591388 1.099652 1.783365 12 H 4.189849 3.792877 2.866984 1.092340 1.765973 11 12 11 H 0.000000 12 H 1.778820 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5764521 4.5242562 3.3830347 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.9057131394 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.32D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.024060 -0.025798 -0.021594 Rot= 0.999978 -0.000325 -0.006033 -0.002550 Ang= -0.75 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.561128473 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004133581 -0.003205542 0.002486554 2 7 0.008772545 0.002003700 -0.006452735 3 6 -0.009686421 0.003015357 0.011740884 4 8 0.005065697 -0.003031066 -0.007367334 5 1 -0.000043714 -0.000067055 -0.000123359 6 1 0.000028163 0.000003249 0.000054451 7 1 0.000006277 0.000133675 0.000164019 8 1 -0.000024053 0.000162526 -0.000125879 9 6 -0.000186235 0.000848891 -0.000498792 10 1 -0.000058589 0.000041592 0.000088750 11 1 0.000147309 0.000144228 0.000000528 12 1 0.000112600 -0.000049556 0.000032913 ------------------------------------------------------------------- Cartesian Forces: Max 0.011740884 RMS 0.003678910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010025202 RMS 0.001975360 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.08D-03 DEPred=-1.10D-03 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D+00 1.0863D+00 Trust test= 9.82D-01 RLast= 3.62D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00448 0.00740 0.04801 0.06129 Eigenvalues --- 0.06438 0.06682 0.07242 0.12085 0.12834 Eigenvalues --- 0.13575 0.14803 0.15388 0.16912 0.17850 Eigenvalues --- 0.18599 0.19692 0.25508 0.31420 0.32241 Eigenvalues --- 0.32785 0.33854 0.34118 0.34258 0.34880 Eigenvalues --- 0.35699 0.36727 0.41178 0.872841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39968441D-04 EMin= 3.50816967D-03 Quartic linear search produced a step of 0.20146. Iteration 1 RMS(Cart)= 0.03515096 RMS(Int)= 0.00110107 Iteration 2 RMS(Cart)= 0.00123642 RMS(Int)= 0.00054995 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00054995 Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00000802 RMS(Int)= 0.00001359 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00001483 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00001542 Iteration 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76605 0.00015 -0.00165 -0.00527 -0.00693 2.75912 R2 2.06255 0.00006 0.00011 0.00043 0.00054 2.06309 R3 2.06084 -0.00000 -0.00028 -0.00020 -0.00048 2.06036 R4 2.07611 -0.00010 0.00011 0.00058 0.00069 2.07680 R5 2.70709 -0.00139 -0.00218 -0.01422 -0.01640 2.69069 R6 2.76348 -0.00007 -0.00202 -0.00721 -0.00923 2.75425 R7 2.26893 0.00117 0.00016 0.00267 0.00283 2.27176 R8 2.08717 0.00006 0.00006 0.00109 0.00114 2.08831 R9 2.06239 0.00002 0.00009 0.00025 0.00034 2.06273 R10 2.07804 -0.00018 0.00039 0.00065 0.00103 2.07908 R11 2.06422 0.00003 0.00019 0.00016 0.00035 2.06458 A1 1.88946 0.00027 -0.00042 0.00229 0.00187 1.89133 A2 1.91026 -0.00005 -0.00062 -0.00112 -0.00174 1.90852 A3 1.98421 -0.00031 0.00193 0.00141 0.00334 1.98755 A4 1.88576 -0.00002 0.00017 0.00020 0.00037 1.88613 A5 1.89755 0.00000 -0.00073 -0.00120 -0.00193 1.89561 A6 1.89430 0.00012 -0.00040 -0.00162 -0.00201 1.89228 A7 1.97538 0.00078 0.00426 0.01859 0.02086 1.99625 A8 2.00168 -0.00296 0.01396 0.01653 0.02895 2.03063 A9 1.94960 0.00086 0.00079 0.01963 0.01825 1.96786 A10 2.18390 0.00132 -0.00028 0.00550 0.00450 2.18840 A11 1.98155 -0.00054 0.00014 -0.00061 -0.00118 1.98037 A12 2.11481 -0.00015 -0.00009 -0.00461 -0.00542 2.10940 A13 1.89989 0.00022 0.00112 0.00342 0.00453 1.90442 A14 1.96592 -0.00005 -0.00075 0.00108 0.00033 1.96626 A15 1.91714 -0.00019 0.00036 -0.00123 -0.00088 1.91626 A16 1.90180 0.00000 -0.00019 -0.00120 -0.00139 1.90042 A17 1.88389 0.00001 -0.00009 0.00059 0.00049 1.88438 A18 1.89345 0.00000 -0.00043 -0.00270 -0.00313 1.89032 D1 -2.96434 -0.00042 0.01107 0.04906 0.06049 -2.90384 D2 1.05407 0.00038 -0.00541 -0.01261 -0.01838 1.03569 D3 -0.91279 -0.00032 0.01068 0.04999 0.06103 -0.85176 D4 3.10562 0.00048 -0.00579 -0.01169 -0.01784 3.08778 D5 1.20844 -0.00041 0.01104 0.04805 0.05945 1.26789 D6 -1.05634 0.00039 -0.00543 -0.01363 -0.01942 -1.07576 D7 -0.94248 0.01003 0.00000 0.00000 0.00000 -0.94248 D8 2.28083 0.00128 0.02920 -0.00366 0.02558 2.30641 D9 1.34843 0.00733 0.02322 0.05826 0.08133 1.42975 D10 -1.71146 -0.00142 0.05242 0.05460 0.10691 -1.60455 D11 -1.03669 -0.00044 0.00801 0.01652 0.02476 -1.01193 D12 1.07456 -0.00031 0.00807 0.01808 0.02637 1.10092 D13 -3.09594 -0.00047 0.00727 0.01450 0.02199 -3.07395 D14 2.96908 0.00035 -0.01003 -0.04377 -0.05402 2.91506 D15 -1.20286 0.00048 -0.00998 -0.04221 -0.05241 -1.25526 D16 0.90983 0.00032 -0.01078 -0.04579 -0.05679 0.85304 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.110531 0.001800 NO RMS Displacement 0.035062 0.001200 NO Predicted change in Energy=-1.234984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186416 -0.377373 0.040803 2 7 0 0.079775 0.318474 1.296482 3 6 0 1.188753 -0.193316 2.028324 4 8 0 1.336625 -1.340310 2.356551 5 1 0 -0.878557 0.227880 -0.547844 6 1 0 0.741983 -0.473663 -0.522710 7 1 0 -0.619437 -1.379108 0.170445 8 1 0 1.884777 0.590582 2.377997 9 6 0 -1.075512 0.592088 2.141887 10 1 0 -1.796986 1.187606 1.579466 11 1 0 -1.569287 -0.325558 2.494804 12 1 0 -0.766405 1.172699 3.014216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460065 0.000000 3 C 2.423883 1.423852 0.000000 4 O 2.934210 2.335591 1.202163 0.000000 5 H 1.091740 2.080419 3.329838 3.975143 0.000000 6 H 1.090295 2.091760 2.604991 3.065098 1.766053 7 H 1.098993 2.153750 2.850854 2.933725 1.779183 8 H 3.269442 2.121733 1.105086 2.007305 4.040806 9 C 2.478891 1.457485 2.399303 3.098169 2.721413 10 H 2.722238 2.087511 3.320099 4.100456 2.507994 11 H 2.817293 2.137793 2.800335 3.081097 3.168770 12 H 3.402984 2.096743 2.580818 3.342225 3.686941 6 7 8 9 10 6 H 0.000000 7 H 1.775882 0.000000 8 H 3.294343 3.876087 0.000000 9 C 3.396938 2.824925 2.969691 0.000000 10 H 3.691249 3.155944 3.814376 1.091550 0.000000 11 H 3.803852 2.723018 3.575404 1.100199 1.783075 12 H 4.182773 3.823657 2.787903 1.092527 1.766586 11 12 11 H 0.000000 12 H 1.777409 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.5947481 4.4930909 3.3299398 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.7062328992 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.31D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.011584 -0.017311 -0.003134 Rot= 0.999982 -0.000059 -0.003967 -0.004408 Ang= -0.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.561369092 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005417234 -0.004706332 0.003113487 2 7 0.010689893 0.004054156 -0.009211786 3 6 -0.010872605 0.002146561 0.016858475 4 8 0.006126786 -0.002825742 -0.010053398 5 1 -0.000061783 -0.000055280 -0.000093739 6 1 -0.000006036 -0.000010459 0.000006908 7 1 -0.000013685 0.000138838 0.000126192 8 1 0.000048061 0.000120148 -0.000241535 9 6 -0.000710359 0.000816658 -0.000581571 10 1 -0.000143712 0.000094701 0.000090707 11 1 0.000278900 0.000192965 -0.000041069 12 1 0.000081773 0.000033786 0.000027329 ------------------------------------------------------------------- Cartesian Forces: Max 0.016858475 RMS 0.004807918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013017284 RMS 0.002540957 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 52 out of 61 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 DE= -2.41D-04 DEPred=-1.23D-04 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 5.0454D+00 6.2542D-01 Trust test= 1.95D+00 RLast= 2.08D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00076 0.00366 0.00526 0.05154 0.06127 Eigenvalues --- 0.06429 0.06680 0.07222 0.12088 0.12895 Eigenvalues --- 0.13678 0.15170 0.15549 0.16923 0.17884 Eigenvalues --- 0.18591 0.20085 0.26139 0.31394 0.32294 Eigenvalues --- 0.32802 0.33863 0.34122 0.34278 0.34979 Eigenvalues --- 0.35717 0.36774 0.44956 0.871421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.37219917D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.10098356 RMS(Int)= 0.04739354 Iteration 2 RMS(Cart)= 0.06194178 RMS(Int)= 0.00838232 Iteration 3 RMS(Cart)= 0.00346821 RMS(Int)= 0.00777003 Iteration 4 RMS(Cart)= 0.00001652 RMS(Int)= 0.00777002 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00777002 Iteration 1 RMS(Cart)= 0.00013837 RMS(Int)= 0.00010388 Iteration 2 RMS(Cart)= 0.00005984 RMS(Int)= 0.00011593 Iteration 3 RMS(Cart)= 0.00002588 RMS(Int)= 0.00012739 Iteration 4 RMS(Cart)= 0.00001119 RMS(Int)= 0.00013319 Iteration 5 RMS(Cart)= 0.00000484 RMS(Int)= 0.00013583 Iteration 6 RMS(Cart)= 0.00000209 RMS(Int)= 0.00013700 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.00013751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75912 0.00050 -0.01385 -0.01264 -0.02649 2.73263 R2 2.06309 0.00006 0.00107 0.00103 0.00211 2.06520 R3 2.06036 -0.00001 -0.00096 -0.00080 -0.00176 2.05860 R4 2.07680 -0.00011 0.00138 0.00129 0.00267 2.07947 R5 2.69069 -0.00008 -0.03280 -0.02928 -0.06208 2.62861 R6 2.75425 0.00031 -0.01846 -0.01987 -0.03832 2.71593 R7 2.27176 0.00070 0.00566 0.00485 0.01051 2.28227 R8 2.08831 0.00004 0.00229 0.00226 0.00454 2.09285 R9 2.06273 0.00010 0.00068 0.00155 0.00223 2.06496 R10 2.07908 -0.00030 0.00207 0.00083 0.00290 2.08197 R11 2.06458 0.00006 0.00071 0.00153 0.00224 2.06682 A1 1.89133 0.00019 0.00374 0.00184 0.00555 1.89687 A2 1.90852 0.00004 -0.00347 -0.00147 -0.00493 1.90359 A3 1.98755 -0.00026 0.00669 0.00825 0.01492 2.00247 A4 1.88613 -0.00003 0.00073 0.00064 0.00138 1.88750 A5 1.89561 -0.00002 -0.00387 -0.00449 -0.00842 1.88720 A6 1.89228 0.00009 -0.00402 -0.00507 -0.00907 1.88322 A7 1.99625 0.00123 0.04173 0.05475 0.06637 2.06262 A8 2.03063 -0.00418 0.05791 0.06022 0.09007 2.12070 A9 1.96786 0.00130 0.03651 0.04993 0.05560 2.02346 A10 2.18840 0.00086 0.00901 0.00404 0.01148 2.19988 A11 1.98037 -0.00006 -0.00236 -0.00119 -0.00512 1.97525 A12 2.10940 0.00027 -0.01083 -0.00731 -0.01974 2.08965 A13 1.90442 0.00032 0.00907 0.01323 0.02224 1.92667 A14 1.96626 -0.00018 0.00067 -0.00233 -0.00172 1.96454 A15 1.91626 -0.00014 -0.00176 -0.00173 -0.00354 1.91273 A16 1.90042 0.00003 -0.00277 -0.00232 -0.00515 1.89526 A17 1.88438 -0.00006 0.00099 -0.00112 -0.00019 1.88419 A18 1.89032 0.00004 -0.00626 -0.00586 -0.01217 1.87815 D1 -2.90384 -0.00064 0.12099 0.15119 0.27495 -2.62890 D2 1.03569 0.00057 -0.03675 -0.05687 -0.09634 0.93936 D3 -0.85176 -0.00055 0.12206 0.15218 0.27699 -0.57477 D4 3.08778 0.00066 -0.03568 -0.05588 -0.09429 2.99348 D5 1.26789 -0.00059 0.11889 0.15020 0.27181 1.53969 D6 -1.07576 0.00063 -0.03885 -0.05785 -0.09948 -1.17524 D7 -0.94248 0.01302 0.00000 0.00000 0.00000 -0.94247 D8 2.30641 0.00164 0.05117 0.04806 0.09987 2.40628 D9 1.42975 0.00934 0.16266 0.20512 0.36620 1.79595 D10 -1.60455 -0.00204 0.21382 0.25316 0.46606 -1.13849 D11 -1.01193 -0.00059 0.04951 0.10664 0.15785 -0.85408 D12 1.10092 -0.00046 0.05273 0.11138 0.16582 1.26674 D13 -3.07395 -0.00063 0.04397 0.10116 0.14683 -2.92713 D14 2.91506 0.00058 -0.10804 -0.10014 -0.20988 2.70518 D15 -1.25526 0.00071 -0.10481 -0.09540 -0.20192 -1.45718 D16 0.85304 0.00055 -0.11358 -0.10562 -0.22091 0.63214 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.450897 0.001800 NO RMS Displacement 0.143008 0.001200 NO Predicted change in Energy=-7.061995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203736 -0.422383 0.026310 2 7 0 0.021232 0.148817 1.335572 3 6 0 1.190300 -0.190940 2.008422 4 8 0 1.575230 -1.311398 2.242936 5 1 0 -0.805692 0.275272 -0.561275 6 1 0 0.754570 -0.549874 -0.475794 7 1 0 -0.715491 -1.396540 0.030750 8 1 0 1.669274 0.671071 2.512461 9 6 0 -1.069647 0.596201 2.157393 10 1 0 -1.743753 1.234434 1.580941 11 1 0 -1.651505 -0.239019 2.578894 12 1 0 -0.681467 1.184359 2.993812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.446046 0.000000 3 C 2.434270 1.391001 0.000000 4 O 2.978002 2.317422 1.207723 0.000000 5 H 1.092854 2.073119 3.287048 4.006234 0.000000 6 H 1.089363 2.075331 2.547553 2.940220 1.767086 7 H 1.100406 2.152545 2.999450 3.185658 1.775834 8 H 3.299205 2.091378 1.107490 2.002915 3.966103 9 C 2.515717 1.437206 2.397737 3.262150 2.750242 10 H 2.744736 2.086610 3.289847 4.234990 2.527655 11 H 2.940296 2.119980 2.898897 3.416824 3.292500 12 H 3.408213 2.077473 2.523084 3.447506 3.671583 6 7 8 9 10 6 H 0.000000 7 H 1.770455 0.000000 8 H 3.355154 4.015098 0.000000 9 C 3.402195 2.935823 2.762855 0.000000 10 H 3.695339 3.222179 3.582438 1.092729 0.000000 11 H 3.900891 2.951104 3.443872 1.101732 1.781988 12 H 4.136174 3.929623 2.453803 1.093713 1.768378 11 12 11 H 0.000000 12 H 1.771760 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.7761448 4.3999460 3.1629520 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4974116044 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.07D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.054120 -0.061420 -0.015871 Rot= 0.999652 -0.000551 -0.017258 -0.019948 Ang= -3.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.563630922 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008801390 -0.008976012 0.000000114 2 7 0.016617777 0.004899874 -0.014467649 3 6 -0.014152715 -0.002022668 0.034130921 4 8 0.011318272 -0.001697643 -0.018923690 5 1 -0.000276182 0.000005317 -0.000433117 6 1 -0.000054776 -0.000300085 -0.000048330 7 1 0.000210323 0.000936252 0.001021934 8 1 0.000157317 0.000697494 -0.000910212 9 6 -0.005441171 0.005467203 0.000409952 10 1 -0.000554981 0.000253635 0.000033142 11 1 0.000995012 0.000705924 -0.000789978 12 1 -0.000017485 0.000030709 -0.000023087 ------------------------------------------------------------------- Cartesian Forces: Max 0.034130921 RMS 0.008484829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022087516 RMS 0.004762217 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.26D-03 DEPred=-7.06D-04 R= 3.20D+00 TightC=F SS= 1.41D+00 RLast= 9.20D-01 DXNew= 5.0454D+00 2.7603D+00 Trust test= 3.20D+00 RLast= 9.20D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00350 0.00364 0.00516 0.04955 0.06133 Eigenvalues --- 0.06372 0.06656 0.07148 0.11876 0.12862 Eigenvalues --- 0.13594 0.15190 0.15841 0.16991 0.17745 Eigenvalues --- 0.18417 0.20992 0.26188 0.31273 0.32296 Eigenvalues --- 0.32812 0.33868 0.34131 0.34243 0.34983 Eigenvalues --- 0.35685 0.36856 0.41719 0.870161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.87355920D-03 EMin=-3.49903032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09237558 RMS(Int)= 0.05185853 Iteration 2 RMS(Cart)= 0.05997645 RMS(Int)= 0.00812399 Iteration 3 RMS(Cart)= 0.00346814 RMS(Int)= 0.00749603 Iteration 4 RMS(Cart)= 0.00001185 RMS(Int)= 0.00749602 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00749602 Iteration 1 RMS(Cart)= 0.00021516 RMS(Int)= 0.00019041 Iteration 2 RMS(Cart)= 0.00009553 RMS(Int)= 0.00021262 Iteration 3 RMS(Cart)= 0.00004241 RMS(Int)= 0.00023435 Iteration 4 RMS(Cart)= 0.00001883 RMS(Int)= 0.00024569 Iteration 5 RMS(Cart)= 0.00000836 RMS(Int)= 0.00025100 Iteration 6 RMS(Cart)= 0.00000371 RMS(Int)= 0.00025341 Iteration 7 RMS(Cart)= 0.00000165 RMS(Int)= 0.00025449 Iteration 8 RMS(Cart)= 0.00000073 RMS(Int)= 0.00025498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73263 0.00419 0.00000 0.00278 0.00278 2.73541 R2 2.06520 0.00039 0.00000 0.00219 0.00219 2.06738 R3 2.05860 0.00001 0.00000 -0.00164 -0.00164 2.05696 R4 2.07947 -0.00092 0.00000 -0.00480 -0.00480 2.07467 R5 2.62861 0.00540 0.00000 -0.04776 -0.04776 2.58085 R6 2.71593 0.00561 0.00000 -0.00381 -0.00381 2.71211 R7 2.28227 0.00151 0.00000 0.01306 0.01306 2.29533 R8 2.09285 0.00020 0.00000 0.00728 0.00728 2.10013 R9 2.06496 0.00047 0.00000 0.00281 0.00281 2.06777 R10 2.08197 -0.00136 0.00000 -0.00432 -0.00432 2.07765 R11 2.06682 -0.00001 0.00000 0.00027 0.00027 2.06709 A1 1.89687 0.00077 0.00000 0.00598 0.00597 1.90285 A2 1.90359 0.00055 0.00000 -0.00063 -0.00068 1.90291 A3 2.00247 -0.00182 0.00000 -0.01182 -0.01184 1.99062 A4 1.88750 -0.00009 0.00000 0.01001 0.00998 1.89749 A5 1.88720 0.00024 0.00000 0.00151 0.00152 1.88871 A6 1.88322 0.00040 0.00000 -0.00380 -0.00386 1.87936 A7 2.06262 0.00353 0.00000 0.06025 0.03132 2.09393 A8 2.12070 -0.00802 0.00000 0.04095 0.01210 2.13280 A9 2.02346 0.00376 0.00000 0.06179 0.03285 2.05631 A10 2.19988 0.00143 0.00000 0.01855 0.01854 2.21842 A11 1.97525 0.00050 0.00000 -0.01569 -0.01570 1.95955 A12 2.08965 0.00180 0.00000 -0.00844 -0.00845 2.08120 A13 1.92667 0.00071 0.00000 0.02072 0.02071 1.94737 A14 1.96454 -0.00090 0.00000 -0.01581 -0.01583 1.94871 A15 1.91273 0.00009 0.00000 -0.00281 -0.00292 1.90980 A16 1.89526 0.00002 0.00000 -0.00546 -0.00538 1.88988 A17 1.88419 -0.00016 0.00000 0.00721 0.00711 1.89130 A18 1.87815 0.00027 0.00000 -0.00357 -0.00368 1.87447 D1 -2.62890 -0.00069 0.00000 0.28202 0.28103 -2.34787 D2 0.93936 0.00027 0.00000 -0.16514 -0.16418 0.77518 D3 -0.57477 -0.00004 0.00000 0.29706 0.29607 -0.27870 D4 2.99348 0.00092 0.00000 -0.15010 -0.14914 2.84435 D5 1.53969 -0.00035 0.00000 0.28359 0.28264 1.82234 D6 -1.17524 0.00061 0.00000 -0.16357 -0.16256 -1.33780 D7 -0.94247 0.02209 0.00000 0.00000 -0.00001 -0.94248 D8 2.40628 0.00112 0.00000 0.03263 0.03090 2.43718 D9 1.79595 0.01831 0.00000 0.41746 0.42091 2.21686 D10 -1.13849 -0.00266 0.00000 0.45009 0.45182 -0.68667 D11 -0.85408 -0.00030 0.00000 0.20556 0.20478 -0.64930 D12 1.26674 -0.00040 0.00000 0.20245 0.20153 1.46827 D13 -2.92713 -0.00059 0.00000 0.18580 0.18496 -2.74217 D14 2.70518 0.00061 0.00000 -0.23197 -0.23106 2.47412 D15 -1.45718 0.00051 0.00000 -0.23508 -0.23431 -1.69149 D16 0.63214 0.00032 0.00000 -0.25173 -0.25088 0.38126 Item Value Threshold Converged? Maximum Force 0.005608 0.000450 NO RMS Force 0.001912 0.000300 NO Maximum Displacement 0.466055 0.001800 NO RMS Displacement 0.137627 0.001200 NO Predicted change in Energy=-6.821691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221004 -0.459855 0.031857 2 7 0 -0.025926 -0.028134 1.399652 3 6 0 1.189073 -0.194132 2.000849 4 8 0 1.821855 -1.225998 2.101746 5 1 0 -0.747956 0.325368 -0.518244 6 1 0 0.750720 -0.619361 -0.431969 7 1 0 -0.794074 -1.391153 -0.066037 8 1 0 1.472896 0.680094 2.625550 9 6 0 -1.069079 0.599512 2.159688 10 1 0 -1.675990 1.264285 1.537555 11 1 0 -1.735150 -0.141911 2.623823 12 1 0 -0.626053 1.191285 2.965950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.447516 0.000000 3 C 2.436361 1.365729 0.000000 4 O 3.007439 2.311300 1.214636 0.000000 5 H 1.094013 2.079571 3.219905 3.984346 0.000000 6 H 1.088496 2.075468 2.508302 2.816922 1.773693 7 H 1.097866 2.143856 3.104472 3.401417 1.775686 8 H 3.300913 2.061766 1.111341 2.007320 3.865418 9 C 2.523719 1.435187 2.398823 3.419553 2.711013 10 H 2.712336 2.100493 3.248108 4.330674 2.443178 11 H 3.018612 2.105466 2.990301 3.755009 3.326482 12 H 3.391052 2.073746 2.479008 3.547162 3.592253 6 7 8 9 10 6 H 0.000000 7 H 1.765208 0.000000 8 H 3.399786 4.083363 0.000000 9 C 3.393230 2.998704 2.585567 0.000000 10 H 3.649119 3.225001 3.382380 1.094218 0.000000 11 H 3.968044 3.111523 3.311684 1.099445 1.777882 12 H 4.088985 3.986247 2.186955 1.093858 1.774263 11 12 11 H 0.000000 12 H 1.767642 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.0974280 4.2747272 3.0281601 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1862779272 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.14D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.061069 -0.053066 -0.010097 Rot= 0.999544 -0.000191 -0.018532 -0.023824 Ang= -3.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.570170057 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007548061 -0.009192848 -0.000542373 2 7 0.008841279 0.003987247 -0.015831456 3 6 -0.004345781 -0.009173845 0.042083502 4 8 0.008054643 0.005846421 -0.022930985 5 1 0.000030755 -0.000084592 -0.000354531 6 1 0.000238738 -0.000485660 0.000135870 7 1 -0.000268821 0.000979786 0.001047981 8 1 0.000299619 -0.000154644 -0.001332520 9 6 -0.006066460 0.007184498 -0.000737310 10 1 0.000286816 0.000223411 -0.000260049 11 1 0.000872787 0.000902407 -0.001010659 12 1 -0.000395514 -0.000032181 -0.000267469 ------------------------------------------------------------------- Cartesian Forces: Max 0.042083502 RMS 0.009252455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022747463 RMS 0.005461061 Search for a local minimum. Step number 5 out of a maximum of 55 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.54D-03 DEPred=-6.82D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-01 DXNew= 5.0454D+00 2.9984D+00 Trust test= 9.59D-01 RLast= 9.99D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00192 0.00358 0.00491 0.05025 0.06104 Eigenvalues --- 0.06341 0.06664 0.07164 0.10927 0.12833 Eigenvalues --- 0.13341 0.15279 0.15834 0.17013 0.17902 Eigenvalues --- 0.18177 0.21902 0.24444 0.31339 0.32297 Eigenvalues --- 0.32777 0.33849 0.34134 0.34262 0.34753 Eigenvalues --- 0.35775 0.36777 0.41021 0.863361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.01567362D-03 EMin=-1.92216061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08356213 RMS(Int)= 0.05604159 Iteration 2 RMS(Cart)= 0.06041784 RMS(Int)= 0.00820133 Iteration 3 RMS(Cart)= 0.00335304 RMS(Int)= 0.00767173 Iteration 4 RMS(Cart)= 0.00000821 RMS(Int)= 0.00767173 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00767173 Iteration 1 RMS(Cart)= 0.00066562 RMS(Int)= 0.00052311 Iteration 2 RMS(Cart)= 0.00028464 RMS(Int)= 0.00058362 Iteration 3 RMS(Cart)= 0.00012174 RMS(Int)= 0.00064045 Iteration 4 RMS(Cart)= 0.00005207 RMS(Int)= 0.00066890 Iteration 5 RMS(Cart)= 0.00002227 RMS(Int)= 0.00068170 Iteration 6 RMS(Cart)= 0.00000953 RMS(Int)= 0.00068729 Iteration 7 RMS(Cart)= 0.00000408 RMS(Int)= 0.00068970 Iteration 8 RMS(Cart)= 0.00000174 RMS(Int)= 0.00069074 Iteration 9 RMS(Cart)= 0.00000075 RMS(Int)= 0.00069118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73541 0.00337 0.00000 0.00437 0.00437 2.73978 R2 2.06738 0.00010 0.00000 0.00126 0.00126 2.06864 R3 2.05696 0.00023 0.00000 0.00159 0.00159 2.05855 R4 2.07467 -0.00078 0.00000 -0.00671 -0.00671 2.06796 R5 2.58085 0.01183 0.00000 0.01149 0.01149 2.59234 R6 2.71211 0.00627 0.00000 0.01481 0.01481 2.72692 R7 2.29533 -0.00268 0.00000 -0.00084 -0.00084 2.29449 R8 2.10013 -0.00079 0.00000 -0.00286 -0.00286 2.09727 R9 2.06777 0.00012 0.00000 0.00071 0.00071 2.06848 R10 2.07765 -0.00156 0.00000 -0.00739 -0.00739 2.07026 R11 2.06709 -0.00037 0.00000 -0.00585 -0.00585 2.06125 A1 1.90285 0.00080 0.00000 0.01288 0.01288 1.91573 A2 1.90291 0.00018 0.00000 -0.00136 -0.00148 1.90143 A3 1.99062 -0.00172 0.00000 -0.02301 -0.02306 1.96757 A4 1.89749 0.00006 0.00000 0.00952 0.00946 1.90694 A5 1.88871 0.00012 0.00000 0.00534 0.00540 1.89411 A6 1.87936 0.00061 0.00000 -0.00216 -0.00232 1.87704 A7 2.09393 0.00396 0.00000 0.02745 -0.00310 2.09084 A8 2.13280 -0.00837 0.00000 -0.05385 -0.07700 2.05580 A9 2.05631 0.00443 0.00000 0.01957 -0.01005 2.04625 A10 2.21842 -0.00240 0.00000 -0.01538 -0.01509 2.20333 A11 1.95955 0.00346 0.00000 0.00032 0.00062 1.96017 A12 2.08120 0.00354 0.00000 0.01657 0.01688 2.09808 A13 1.94737 -0.00057 0.00000 -0.00802 -0.00809 1.93929 A14 1.94871 -0.00024 0.00000 -0.01141 -0.01147 1.93724 A15 1.90980 0.00056 0.00000 0.00988 0.00990 1.91970 A16 1.88988 0.00026 0.00000 -0.00367 -0.00380 1.88607 A17 1.89130 -0.00012 0.00000 0.00772 0.00773 1.89903 A18 1.87447 0.00013 0.00000 0.00647 0.00649 1.88097 D1 -2.34787 -0.00050 0.00000 0.30477 0.30097 -2.04690 D2 0.77518 0.00062 0.00000 -0.13977 -0.13607 0.63911 D3 -0.27870 0.00014 0.00000 0.32294 0.31915 0.04045 D4 2.84435 0.00126 0.00000 -0.12160 -0.11789 2.72646 D5 1.82234 -0.00009 0.00000 0.30398 0.30031 2.12265 D6 -1.33780 0.00103 0.00000 -0.14056 -0.13672 -1.47453 D7 -0.94248 0.02275 0.00000 0.00000 0.00000 -0.94248 D8 2.43718 -0.00027 0.00000 -0.00997 -0.01459 2.42259 D9 2.21686 0.02181 0.00000 0.42610 0.43541 2.65227 D10 -0.68667 -0.00121 0.00000 0.41613 0.42082 -0.26585 D11 -0.64930 -0.00068 0.00000 0.17438 0.16954 -0.47977 D12 1.46827 -0.00091 0.00000 0.15597 0.15124 1.61951 D13 -2.74217 -0.00053 0.00000 0.16331 0.15852 -2.58365 D14 2.47412 0.00042 0.00000 -0.26092 -0.25618 2.21794 D15 -1.69149 0.00019 0.00000 -0.27933 -0.27448 -1.96597 D16 0.38126 0.00057 0.00000 -0.27199 -0.26720 0.11405 Item Value Threshold Converged? Maximum Force 0.011834 0.000450 NO RMS Force 0.003058 0.000300 NO Maximum Displacement 0.388481 0.001800 NO RMS Displacement 0.136756 0.001200 NO Predicted change in Energy=-9.382786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246754 -0.484999 0.068368 2 7 0 -0.060608 -0.203776 1.478429 3 6 0 1.204342 -0.186920 2.008974 4 8 0 2.027430 -1.076121 1.930812 5 1 0 -0.694726 0.382809 -0.426153 6 1 0 0.723039 -0.694042 -0.381583 7 1 0 -0.886865 -1.354776 -0.108478 8 1 0 1.348339 0.645681 2.728529 9 6 0 -1.067259 0.586142 2.145511 10 1 0 -1.570919 1.257754 1.443091 11 1 0 -1.826788 -0.054436 2.607004 12 1 0 -0.609916 1.182686 2.935916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449830 0.000000 3 C 2.441410 1.371809 0.000000 4 O 2.998339 2.307713 1.214192 0.000000 5 H 1.094679 2.091320 3.140206 3.885086 0.000000 6 H 1.089336 2.077042 2.490700 2.682273 1.780913 7 H 1.094317 2.127387 3.196973 3.567838 1.776806 8 H 3.301396 2.066267 1.109828 2.015470 3.767656 9 C 2.476912 1.443024 2.403422 3.519420 2.606450 10 H 2.584659 2.101989 3.179525 4.316591 2.242168 11 H 3.021020 2.101280 3.092400 4.044264 3.266923 12 H 3.337048 2.085254 2.454908 3.614974 3.456950 6 7 8 9 10 6 H 0.000000 7 H 1.761518 0.000000 8 H 3.443639 4.128750 0.000000 9 C 3.351155 2.979962 2.485673 0.000000 10 H 3.521531 3.114580 3.247931 1.094591 0.000000 11 H 3.980246 3.154074 3.253669 1.095536 1.772570 12 H 4.037904 3.972877 2.041114 1.090765 1.776989 11 12 11 H 0.000000 12 H 1.766191 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5587714 4.1705280 2.9715958 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1676662907 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.16D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.078975 -0.039196 -0.004971 Rot= 0.999439 0.000230 -0.019816 -0.026992 Ang= 3.84 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.577265934 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762748 -0.012001523 -0.003560550 2 7 0.006248879 0.013505679 -0.007358283 3 6 -0.002431115 -0.017103415 0.030508707 4 8 0.003728841 0.009784751 -0.018120912 5 1 0.000383526 -0.000139969 -0.000096230 6 1 -0.000112755 -0.000699176 -0.000016209 7 1 -0.001104553 0.000729804 0.000459200 8 1 0.000850418 0.000137158 -0.001726565 9 6 -0.006820290 0.003862890 -0.001322471 10 1 0.000071830 0.001019263 0.000791077 11 1 0.000209573 0.000524743 -0.000423045 12 1 -0.000261605 0.000379794 0.000865281 ------------------------------------------------------------------- Cartesian Forces: Max 0.030508707 RMS 0.007768892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020001920 RMS 0.004533436 Search for a local minimum. Step number 6 out of a maximum of 55 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.10D-03 DEPred=-9.38D-03 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-01 DXNew= 5.0454D+00 2.9970D+00 Trust test= 7.56D-01 RLast= 9.99D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00367 0.00661 0.05093 0.06135 Eigenvalues --- 0.06348 0.06665 0.07232 0.09156 0.12751 Eigenvalues --- 0.13221 0.15506 0.16368 0.17011 0.17947 Eigenvalues --- 0.18574 0.22051 0.28006 0.31618 0.32345 Eigenvalues --- 0.32826 0.33900 0.34176 0.34316 0.35364 Eigenvalues --- 0.36027 0.37093 0.56208 0.867231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68977305D-03 EMin= 3.02523888D-03 Quartic linear search produced a step of 0.39132. Iteration 1 RMS(Cart)= 0.09358080 RMS(Int)= 0.01947358 Iteration 2 RMS(Cart)= 0.02145580 RMS(Int)= 0.00522947 Iteration 3 RMS(Cart)= 0.00033742 RMS(Int)= 0.00522269 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00522269 Iteration 1 RMS(Cart)= 0.00025626 RMS(Int)= 0.00017750 Iteration 2 RMS(Cart)= 0.00010612 RMS(Int)= 0.00019786 Iteration 3 RMS(Cart)= 0.00004395 RMS(Int)= 0.00021632 Iteration 4 RMS(Cart)= 0.00001820 RMS(Int)= 0.00022523 Iteration 5 RMS(Cart)= 0.00000754 RMS(Int)= 0.00022910 Iteration 6 RMS(Cart)= 0.00000312 RMS(Int)= 0.00023074 Iteration 7 RMS(Cart)= 0.00000129 RMS(Int)= 0.00023142 Iteration 8 RMS(Cart)= 0.00000054 RMS(Int)= 0.00023170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73978 0.00568 0.00171 0.02571 0.02742 2.76720 R2 2.06864 -0.00022 0.00049 0.00067 0.00117 2.06981 R3 2.05855 0.00004 0.00062 -0.00068 -0.00006 2.05849 R4 2.06796 -0.00001 -0.00262 -0.00181 -0.00444 2.06352 R5 2.59234 0.00601 0.00450 0.01391 0.01841 2.61075 R6 2.72692 0.00787 0.00580 0.02091 0.02670 2.75362 R7 2.29449 -0.00347 -0.00033 -0.00494 -0.00527 2.28922 R8 2.09727 -0.00091 -0.00112 -0.00515 -0.00627 2.09100 R9 2.06848 0.00008 0.00028 0.00164 0.00192 2.07039 R10 2.07026 -0.00063 -0.00289 -0.00281 -0.00570 2.06456 R11 2.06125 0.00073 -0.00229 0.00173 -0.00056 2.06069 A1 1.91573 0.00022 0.00504 0.00135 0.00639 1.92211 A2 1.90143 0.00052 -0.00058 -0.00012 -0.00080 1.90063 A3 1.96757 -0.00090 -0.00902 -0.01086 -0.01993 1.94764 A4 1.90694 -0.00001 0.00370 0.00384 0.00749 1.91443 A5 1.89411 -0.00017 0.00211 0.00298 0.00513 1.89924 A6 1.87704 0.00036 -0.00091 0.00321 0.00217 1.87920 A7 2.09084 -0.00215 -0.00121 -0.04078 -0.06053 2.03030 A8 2.05580 -0.00004 -0.03013 -0.00858 -0.05426 2.00154 A9 2.04625 0.00319 -0.00393 0.03143 0.00510 2.05135 A10 2.20333 -0.00174 -0.00590 -0.00187 -0.00812 2.19521 A11 1.96017 0.00331 0.00024 0.00280 0.00270 1.96287 A12 2.09808 0.00231 0.00661 0.00881 0.01506 2.11314 A13 1.93929 0.00119 -0.00316 0.00906 0.00586 1.94515 A14 1.93724 -0.00002 -0.00449 -0.00515 -0.00966 1.92758 A15 1.91970 0.00046 0.00387 -0.00207 0.00180 1.92150 A16 1.88607 -0.00034 -0.00149 -0.00094 -0.00247 1.88360 A17 1.89903 -0.00096 0.00302 -0.00198 0.00103 1.90006 A18 1.88097 -0.00042 0.00254 0.00090 0.00345 1.88442 D1 -2.04690 -0.00123 0.11778 0.14301 0.25626 -1.79063 D2 0.63911 0.00199 -0.05325 0.10886 0.06008 0.69919 D3 0.04045 -0.00079 0.12489 0.14843 0.26880 0.30925 D4 2.72646 0.00243 -0.04613 0.11428 0.07261 2.79907 D5 2.12265 -0.00056 0.11752 0.14555 0.25865 2.38130 D6 -1.47453 0.00266 -0.05350 0.11140 0.06246 -1.41206 D7 -0.94248 0.02000 0.00000 0.00000 0.00000 -0.94248 D8 2.42259 -0.00016 -0.00571 -0.05090 -0.05824 2.36435 D9 2.65227 0.01761 0.17038 0.04402 0.21761 2.86988 D10 -0.26585 -0.00255 0.16467 -0.00688 0.15938 -0.10648 D11 -0.47977 -0.00152 0.06634 -0.07187 -0.00675 -0.48652 D12 1.61951 -0.00116 0.05918 -0.07045 -0.01245 1.60706 D13 -2.58365 -0.00140 0.06203 -0.07391 -0.01310 -2.59675 D14 2.21794 0.00024 -0.10025 -0.12381 -0.22286 1.99508 D15 -1.96597 0.00059 -0.10741 -0.12239 -0.22856 -2.19454 D16 0.11405 0.00036 -0.10456 -0.12585 -0.22921 -0.11516 Item Value Threshold Converged? Maximum Force 0.007871 0.000450 NO RMS Force 0.002265 0.000300 NO Maximum Displacement 0.274668 0.001800 NO RMS Displacement 0.108970 0.001200 NO Predicted change in Energy=-2.802406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247505 -0.505542 0.102080 2 7 0 -0.078053 -0.288166 1.540249 3 6 0 1.221423 -0.161174 1.991821 4 8 0 2.118897 -0.951446 1.798152 5 1 0 -0.560392 0.424074 -0.385350 6 1 0 0.700314 -0.839390 -0.318365 7 1 0 -0.991414 -1.278263 -0.102615 8 1 0 1.340537 0.674141 2.707658 9 6 0 -1.089476 0.565438 2.149906 10 1 0 -1.500576 1.278614 1.426907 11 1 0 -1.915604 -0.036991 2.534864 12 1 0 -0.658838 1.118704 2.985115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464342 0.000000 3 C 2.418152 1.381550 0.000000 4 O 2.945394 2.309338 1.211403 0.000000 5 H 1.095296 2.108997 3.027924 3.719990 0.000000 6 H 1.089307 2.089054 2.463430 2.550407 1.786115 7 H 1.091970 2.124505 3.245180 3.659748 1.778671 8 H 3.271478 2.073952 1.106509 2.018806 3.639062 9 C 2.459575 1.457155 2.427594 3.566276 2.593731 10 H 2.551189 2.119250 3.130718 4.267502 2.213247 11 H 2.986726 2.104505 3.186103 4.201924 3.252204 12 H 3.334556 2.098626 2.481955 3.661995 3.442708 6 7 8 9 10 6 H 0.000000 7 H 1.760995 0.000000 8 H 3.443469 4.140956 0.000000 9 C 3.356971 2.912508 2.495570 0.000000 10 H 3.517930 3.022632 3.174529 1.095605 0.000000 11 H 3.953199 3.057969 3.337368 1.092520 1.769360 12 H 4.073623 3.923026 2.066911 1.090470 1.778231 11 12 11 H 0.000000 12 H 1.765735 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7923183 4.1237076 2.9691643 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0009719401 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.31D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.073191 -0.010982 -0.004524 Rot= 0.999706 0.000211 -0.014266 -0.019608 Ang= 2.78 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.579602618 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445734 -0.013092511 0.000050772 2 7 0.003832127 0.017407872 -0.012452936 3 6 -0.003053328 -0.013511921 0.023490201 4 8 0.000752613 0.008449884 -0.013588006 5 1 0.000408100 -0.000282510 0.000007841 6 1 -0.000302140 -0.000217439 0.000423794 7 1 -0.001452525 0.000629174 0.000045252 8 1 0.000919424 0.000075106 0.001065292 9 6 -0.001378135 0.000186418 -0.000752517 10 1 0.000905956 0.000679515 0.000791298 11 1 -0.000117727 -0.000295997 0.000032273 12 1 -0.000068632 -0.000027590 0.000886737 ------------------------------------------------------------------- Cartesian Forces: Max 0.023490201 RMS 0.006780398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017138489 RMS 0.003558398 Search for a local minimum. Step number 7 out of a maximum of 55 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.34D-03 DEPred=-2.80D-03 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 6.77D-01 DXNew= 5.0454D+00 2.0305D+00 Trust test= 8.34D-01 RLast= 6.77D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00388 0.00996 0.05276 0.06134 Eigenvalues --- 0.06366 0.06644 0.07264 0.09801 0.12685 Eigenvalues --- 0.13229 0.15499 0.16472 0.16993 0.17954 Eigenvalues --- 0.18718 0.22425 0.27540 0.31059 0.32463 Eigenvalues --- 0.32739 0.33895 0.34116 0.34354 0.35025 Eigenvalues --- 0.35724 0.37035 0.54092 0.861401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70284795D-03 EMin= 2.45984462D-03 Quartic linear search produced a step of 0.24485. Iteration 1 RMS(Cart)= 0.10669545 RMS(Int)= 0.00618263 Iteration 2 RMS(Cart)= 0.00656574 RMS(Int)= 0.00076295 Iteration 3 RMS(Cart)= 0.00002040 RMS(Int)= 0.00076278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076278 Iteration 1 RMS(Cart)= 0.00006342 RMS(Int)= 0.00004224 Iteration 2 RMS(Cart)= 0.00002600 RMS(Int)= 0.00004707 Iteration 3 RMS(Cart)= 0.00001066 RMS(Int)= 0.00005140 Iteration 4 RMS(Cart)= 0.00000437 RMS(Int)= 0.00005346 Iteration 5 RMS(Cart)= 0.00000179 RMS(Int)= 0.00005435 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00005472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76720 0.00161 0.00671 -0.00051 0.00620 2.77341 R2 2.06981 -0.00036 0.00029 -0.00302 -0.00273 2.06707 R3 2.05849 -0.00036 -0.00001 0.00028 0.00026 2.05876 R4 2.06352 0.00053 -0.00109 0.00111 0.00003 2.06355 R5 2.61075 0.00183 0.00451 0.01690 0.02140 2.63215 R6 2.75362 0.00118 0.00654 0.01551 0.02205 2.77567 R7 2.28922 -0.00278 -0.00129 -0.00695 -0.00824 2.28098 R8 2.09100 0.00084 -0.00154 0.00015 -0.00139 2.08961 R9 2.07039 -0.00042 0.00047 -0.00301 -0.00254 2.06785 R10 2.06456 0.00026 -0.00140 0.00052 -0.00088 2.06369 R11 2.06069 0.00064 -0.00014 -0.00078 -0.00091 2.05978 A1 1.92211 0.00009 0.00156 0.01271 0.01427 1.93639 A2 1.90063 -0.00015 -0.00020 -0.00033 -0.00059 1.90004 A3 1.94764 -0.00026 -0.00488 -0.01532 -0.02021 1.92743 A4 1.91443 0.00009 0.00183 0.00104 0.00282 1.91725 A5 1.89924 -0.00035 0.00126 -0.00314 -0.00183 1.89741 A6 1.87920 0.00060 0.00053 0.00499 0.00545 1.88465 A7 2.03030 0.00245 -0.01482 0.05208 0.03393 2.06424 A8 2.00154 0.00414 -0.01329 -0.01522 -0.03040 1.97114 A9 2.05135 -0.00405 0.00125 -0.04424 -0.04561 2.00574 A10 2.19521 -0.00253 -0.00199 -0.02827 -0.03036 2.16485 A11 1.96287 0.00327 0.00066 0.02179 0.02235 1.98522 A12 2.11314 0.00125 0.00369 0.00567 0.00926 2.12241 A13 1.94515 0.00052 0.00144 -0.00138 0.00005 1.94521 A14 1.92758 -0.00028 -0.00237 0.00136 -0.00100 1.92658 A15 1.92150 0.00004 0.00044 0.00688 0.00732 1.92882 A16 1.88360 0.00039 -0.00061 0.01033 0.00972 1.89332 A17 1.90006 -0.00047 0.00025 -0.00858 -0.00833 1.89173 A18 1.88442 -0.00022 0.00085 -0.00899 -0.00814 1.87628 D1 -1.79063 -0.00054 0.06275 0.13077 0.19323 -1.59741 D2 0.69919 0.00152 0.01471 0.10301 0.11792 0.81711 D3 0.30925 -0.00047 0.06581 0.13962 0.20518 0.51443 D4 2.79907 0.00158 0.01778 0.11185 0.12987 2.92895 D5 2.38130 0.00001 0.06333 0.13627 0.19941 2.58071 D6 -1.41206 0.00207 0.01529 0.10851 0.12410 -1.28796 D7 -0.94248 0.01714 0.00000 0.00000 -0.00000 -0.94248 D8 2.36435 0.00331 -0.01426 0.00437 -0.01027 2.35408 D9 2.86988 0.01182 0.05328 0.01612 0.07016 2.94004 D10 -0.10648 -0.00201 0.03902 0.02049 0.05989 -0.04659 D11 -0.48652 -0.00323 -0.00165 -0.15392 -0.15637 -0.64288 D12 1.60706 -0.00258 -0.00305 -0.14091 -0.14474 1.46231 D13 -2.59675 -0.00300 -0.00321 -0.14684 -0.15084 -2.74759 D14 1.99508 0.00144 -0.05457 -0.14426 -0.19804 1.79703 D15 -2.19454 0.00209 -0.05596 -0.13125 -0.18642 -2.38096 D16 -0.11516 0.00166 -0.05612 -0.13718 -0.19251 -0.30767 Item Value Threshold Converged? Maximum Force 0.003404 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.277877 0.001800 NO RMS Displacement 0.107095 0.001200 NO Predicted change in Energy=-1.236686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264539 -0.530529 0.104022 2 7 0 -0.056640 -0.320714 1.541616 3 6 0 1.241485 -0.098329 1.994958 4 8 0 2.172208 -0.831851 1.765503 5 1 0 -0.474012 0.415798 -0.403020 6 1 0 0.630207 -0.986436 -0.318437 7 1 0 -1.101561 -1.211212 -0.064781 8 1 0 1.323877 0.733266 2.719113 9 6 0 -1.080152 0.540528 2.148348 10 1 0 -1.383147 1.342246 1.468022 11 1 0 -1.964370 -0.045044 2.408832 12 1 0 -0.704040 0.992278 3.066244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467624 0.000000 3 C 2.455717 1.392876 0.000000 4 O 2.964634 2.297640 1.207041 0.000000 5 H 1.093849 2.120910 2.992918 3.641648 0.000000 6 H 1.089446 2.091588 2.552291 2.597012 1.786816 7 H 1.091984 2.113139 3.312235 3.769804 1.776340 8 H 3.310430 2.098380 1.105775 2.019561 3.616753 9 C 2.447787 1.468823 2.412814 3.550753 2.625347 10 H 2.572755 2.128491 3.040003 4.178007 2.277198 11 H 2.904698 2.113644 3.232900 4.259603 3.215596 12 H 3.359592 2.113662 2.474297 3.645843 3.524349 6 7 8 9 10 6 H 0.000000 7 H 1.764621 0.000000 8 H 3.558828 4.172986 0.000000 9 C 3.367785 2.822587 2.478362 0.000000 10 H 3.559184 2.991475 3.043693 1.094259 0.000000 11 H 3.880212 2.867603 3.393318 1.092057 1.774125 12 H 4.141447 3.849248 2.073652 1.089987 1.771434 11 12 11 H 0.000000 12 H 1.759733 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7186343 4.1344248 2.9662560 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.7293149738 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.33D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.022310 -0.007558 -0.004998 Rot= 0.999840 0.003832 -0.006398 -0.016253 Ang= 2.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.580451014 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003837668 -0.014211847 0.003835412 2 7 -0.001827726 0.027724229 -0.001403915 3 6 -0.008049493 -0.019213632 0.010435721 4 8 0.007070737 0.006462937 -0.010775134 5 1 0.000357192 0.001301293 0.000075400 6 1 -0.000170441 0.000328218 0.000261839 7 1 -0.000529362 0.000636544 0.000178439 8 1 -0.000630267 -0.000304083 0.000341164 9 6 -0.000041971 -0.002309557 -0.001880896 10 1 -0.000840651 0.001188047 -0.000366447 11 1 0.000023074 -0.000597291 -0.001099429 12 1 0.000801240 -0.001004857 0.000397846 ------------------------------------------------------------------- Cartesian Forces: Max 0.027724229 RMS 0.007019709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015825987 RMS 0.003553491 Search for a local minimum. Step number 8 out of a maximum of 55 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.48D-04 DEPred=-1.24D-03 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 5.0454D+00 1.8021D+00 Trust test= 6.86D-01 RLast= 6.01D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00388 0.01042 0.05202 0.06133 Eigenvalues --- 0.06399 0.06709 0.07232 0.12495 0.13114 Eigenvalues --- 0.14246 0.15909 0.16561 0.16992 0.18132 Eigenvalues --- 0.18678 0.22864 0.27834 0.31616 0.32617 Eigenvalues --- 0.32962 0.33992 0.34337 0.34460 0.35061 Eigenvalues --- 0.35943 0.37421 0.58052 0.875561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.11173909D-04 EMin= 2.07015988D-03 Quartic linear search produced a step of -0.08654. Iteration 1 RMS(Cart)= 0.06758532 RMS(Int)= 0.00252739 Iteration 2 RMS(Cart)= 0.00277112 RMS(Int)= 0.00002856 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00002840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002840 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77341 -0.00305 -0.00054 0.00409 0.00356 2.77697 R2 2.06707 0.00102 0.00024 0.00353 0.00376 2.07084 R3 2.05876 -0.00038 -0.00002 -0.00121 -0.00123 2.05753 R4 2.06355 -0.00002 -0.00000 -0.00083 -0.00084 2.06271 R5 2.63215 -0.00358 -0.00185 0.01000 0.00815 2.64031 R6 2.77567 -0.00277 -0.00191 0.00163 -0.00028 2.77539 R7 2.28098 0.00357 0.00071 -0.00173 -0.00101 2.27996 R8 2.08961 -0.00005 0.00012 -0.00169 -0.00157 2.08804 R9 2.06785 0.00133 0.00022 0.00441 0.00463 2.07247 R10 2.06369 0.00004 0.00008 -0.00160 -0.00153 2.06216 R11 2.05978 0.00019 0.00008 0.00147 0.00155 2.06132 A1 1.93639 -0.00120 -0.00124 -0.00444 -0.00570 1.93069 A2 1.90004 0.00005 0.00005 0.00271 0.00276 1.90280 A3 1.92743 0.00006 0.00175 -0.00752 -0.00579 1.92163 A4 1.91725 0.00021 -0.00024 -0.00069 -0.00093 1.91632 A5 1.89741 0.00037 0.00016 0.00037 0.00049 1.89790 A6 1.88465 0.00056 -0.00047 0.00996 0.00950 1.89415 A7 2.06424 -0.00554 -0.00294 -0.01533 -0.01830 2.04594 A8 1.97114 0.00452 0.00263 -0.00635 -0.00370 1.96745 A9 2.00574 0.00377 0.00395 0.03207 0.03609 2.04183 A10 2.16485 0.00486 0.00263 0.00148 0.00409 2.16894 A11 1.98522 -0.00211 -0.00193 -0.00408 -0.00603 1.97919 A12 2.12241 -0.00097 -0.00080 0.00417 0.00335 2.12576 A13 1.94521 0.00160 -0.00000 0.01094 0.01095 1.95616 A14 1.92658 -0.00141 0.00009 -0.01023 -0.01015 1.91643 A15 1.92882 -0.00151 -0.00063 -0.00633 -0.00699 1.92183 A16 1.89332 -0.00019 -0.00084 -0.00087 -0.00168 1.89164 A17 1.89173 0.00050 0.00072 0.00281 0.00354 1.89527 A18 1.87628 0.00104 0.00070 0.00373 0.00438 1.88067 D1 -1.59741 -0.00220 -0.01672 0.08659 0.06992 -1.52748 D2 0.81711 0.00306 -0.01021 0.11336 0.10313 0.92024 D3 0.51443 -0.00267 -0.01776 0.08470 0.06699 0.58141 D4 2.92895 0.00260 -0.01124 0.11147 0.10020 3.02914 D5 2.58071 -0.00192 -0.01726 0.09405 0.07682 2.65752 D6 -1.28796 0.00335 -0.01074 0.12083 0.11003 -1.17793 D7 -0.94248 0.01583 0.00000 0.00000 0.00000 -0.94248 D8 2.35408 0.00324 0.00089 -0.01161 -0.01072 2.34335 D9 2.94004 0.01027 -0.00607 -0.01144 -0.01751 2.92253 D10 -0.04659 -0.00232 -0.00518 -0.02305 -0.02823 -0.07482 D11 -0.64288 -0.00074 0.01353 -0.12797 -0.11447 -0.75736 D12 1.46231 -0.00086 0.01253 -0.12872 -0.11626 1.34605 D13 -2.74759 -0.00141 0.01305 -0.13453 -0.12149 -2.86908 D14 1.79703 0.00027 0.01714 -0.12210 -0.10492 1.69212 D15 -2.38096 0.00015 0.01613 -0.12285 -0.10671 -2.48766 D16 -0.30767 -0.00041 0.01666 -0.12866 -0.11194 -0.41961 Item Value Threshold Converged? Maximum Force 0.004633 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 0.175821 0.001800 NO RMS Displacement 0.067609 0.001200 NO Predicted change in Energy=-5.439895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262295 -0.540700 0.118709 2 7 0 -0.047875 -0.303119 1.552944 3 6 0 1.264516 -0.073183 1.973536 4 8 0 2.191260 -0.810058 1.741555 5 1 0 -0.404035 0.407219 -0.412541 6 1 0 0.601174 -1.065322 -0.287087 7 1 0 -1.147248 -1.162052 -0.030435 8 1 0 1.359383 0.780615 2.668466 9 6 0 -1.096056 0.532843 2.152520 10 1 0 -1.357297 1.386462 1.515453 11 1 0 -1.995720 -0.062783 2.315792 12 1 0 -0.766492 0.910078 3.121509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469507 0.000000 3 C 2.447470 1.397190 0.000000 4 O 2.953999 2.303538 1.206505 0.000000 5 H 1.095841 2.120038 2.950968 3.585728 0.000000 6 H 1.088796 2.094739 2.556321 2.590158 1.787333 7 H 1.091542 2.110326 3.319359 3.795982 1.777914 8 H 3.298026 2.097438 1.104943 2.020254 3.569548 9 C 2.446229 1.468675 2.443686 3.574734 2.659738 10 H 2.619900 2.137914 3.035507 4.179482 2.363215 11 H 2.839074 2.105658 3.278168 4.291733 3.193456 12 H 3.372800 2.109183 2.531726 3.689368 3.588000 6 7 8 9 10 6 H 0.000000 7 H 1.769804 0.000000 8 H 3.566183 4.164280 0.000000 9 C 3.374374 2.764160 2.521264 0.000000 10 H 3.618840 2.988112 3.012779 1.096706 0.000000 11 H 3.811026 2.726367 3.477415 1.091249 1.774383 12 H 4.170280 3.791233 2.177465 1.090806 1.776346 11 12 11 H 0.000000 12 H 1.762566 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8066752 4.0878131 2.9545859 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.4859424347 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.23D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.012947 -0.000470 -0.002035 Rot= 0.999983 0.001644 -0.003703 -0.004237 Ang= 0.67 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.580925838 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002396456 -0.011140506 0.005028098 2 7 0.000548109 0.021452014 -0.005929414 3 6 -0.013750289 -0.015054196 0.012780242 4 8 0.006027709 0.005865557 -0.011348991 5 1 0.000154902 0.000226479 -0.000149047 6 1 -0.000242123 0.000182937 0.000122419 7 1 -0.000124299 0.000127940 -0.000196600 8 1 -0.000276479 -0.000016948 0.001613841 9 6 0.005019636 -0.000449878 -0.001053531 10 1 -0.000100518 0.000246469 -0.000166946 11 1 0.000064323 -0.000711591 -0.000586272 12 1 0.000282572 -0.000728276 -0.000113797 ------------------------------------------------------------------- Cartesian Forces: Max 0.021452014 RMS 0.006369188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015518022 RMS 0.003513264 Search for a local minimum. Step number 9 out of a maximum of 55 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.75D-04 DEPred=-5.44D-04 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D+00 1.0729D+00 Trust test= 8.73D-01 RLast= 3.58D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00397 0.01239 0.05219 0.06111 Eigenvalues --- 0.06406 0.06640 0.07213 0.12609 0.13169 Eigenvalues --- 0.14590 0.15769 0.16764 0.17287 0.17912 Eigenvalues --- 0.19141 0.22605 0.27508 0.30846 0.32542 Eigenvalues --- 0.33034 0.33814 0.34094 0.34393 0.35074 Eigenvalues --- 0.35629 0.37589 0.57656 0.861671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.12738564D-04 EMin= 2.07593038D-03 Quartic linear search produced a step of 0.00274. Iteration 1 RMS(Cart)= 0.03462100 RMS(Int)= 0.00082030 Iteration 2 RMS(Cart)= 0.00089966 RMS(Int)= 0.00005522 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00005522 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77697 -0.00329 0.00001 -0.00622 -0.00621 2.77076 R2 2.07084 0.00025 0.00001 0.00226 0.00227 2.07311 R3 2.05753 -0.00033 -0.00000 -0.00143 -0.00144 2.05609 R4 2.06271 0.00005 -0.00000 -0.00072 -0.00073 2.06199 R5 2.64031 -0.00811 0.00002 -0.01210 -0.01208 2.62823 R6 2.77539 -0.00548 -0.00000 -0.00708 -0.00708 2.76831 R7 2.27996 0.00323 -0.00000 0.00403 0.00403 2.28399 R8 2.08804 0.00098 -0.00000 0.00285 0.00285 2.09089 R9 2.07247 0.00031 0.00001 0.00277 0.00279 2.07526 R10 2.06216 0.00025 -0.00000 -0.00137 -0.00138 2.06078 R11 2.06132 -0.00027 0.00000 -0.00059 -0.00058 2.06074 A1 1.93069 -0.00009 -0.00002 -0.00091 -0.00093 1.92976 A2 1.90280 -0.00006 0.00001 0.00284 0.00285 1.90565 A3 1.92163 0.00033 -0.00002 -0.00425 -0.00427 1.91736 A4 1.91632 -0.00008 -0.00000 -0.00053 -0.00054 1.91579 A5 1.89790 -0.00009 0.00000 -0.00333 -0.00334 1.89456 A6 1.89415 -0.00001 0.00003 0.00631 0.00634 1.90049 A7 2.04594 -0.00063 -0.00005 -0.00587 -0.00614 2.03980 A8 1.96745 0.00587 -0.00001 -0.00917 -0.00936 1.95808 A9 2.04183 -0.00312 0.00010 -0.00682 -0.00692 2.03491 A10 2.16894 0.00320 0.00001 0.00680 0.00681 2.17575 A11 1.97919 -0.00102 -0.00002 -0.00252 -0.00254 1.97665 A12 2.12576 -0.00065 0.00001 -0.00383 -0.00382 2.12194 A13 1.95616 0.00047 0.00003 0.00868 0.00872 1.96487 A14 1.91643 -0.00120 -0.00003 -0.01201 -0.01206 1.90437 A15 1.92183 -0.00067 -0.00002 -0.00447 -0.00452 1.91731 A16 1.89164 0.00031 -0.00000 0.00098 0.00100 1.89264 A17 1.89527 0.00047 0.00001 0.00521 0.00521 1.90048 A18 1.88067 0.00067 0.00001 0.00162 0.00157 1.88224 D1 -1.52748 -0.00059 0.00019 0.03301 0.03319 -1.49429 D2 0.92024 0.00097 0.00028 0.00196 0.00227 0.92251 D3 0.58141 -0.00078 0.00018 0.03361 0.03378 0.61519 D4 3.02914 0.00078 0.00027 0.00256 0.00285 3.03200 D5 2.65752 -0.00064 0.00021 0.04051 0.04069 2.69822 D6 -1.17793 0.00093 0.00030 0.00946 0.00977 -1.16816 D7 -0.94248 0.01552 0.00000 0.00000 0.00000 -0.94248 D8 2.34335 0.00382 -0.00003 -0.00304 -0.00307 2.34029 D9 2.92253 0.01028 -0.00005 0.03329 0.03324 2.95577 D10 -0.07482 -0.00141 -0.00008 0.03025 0.03017 -0.04465 D11 -0.75736 -0.00136 -0.00031 -0.05062 -0.05095 -0.80830 D12 1.34605 -0.00148 -0.00032 -0.05188 -0.05226 1.29379 D13 -2.86908 -0.00181 -0.00033 -0.05997 -0.06030 -2.92938 D14 1.69212 0.00125 -0.00029 -0.08119 -0.08144 1.61068 D15 -2.48766 0.00112 -0.00029 -0.08245 -0.08275 -2.57041 D16 -0.41961 0.00080 -0.00031 -0.09054 -0.09079 -0.51040 Item Value Threshold Converged? Maximum Force 0.008112 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.113854 0.001800 NO RMS Displacement 0.034636 0.001200 NO Predicted change in Energy=-2.139342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265727 -0.551460 0.131445 2 7 0 -0.046951 -0.314793 1.561806 3 6 0 1.260091 -0.062211 1.964500 4 8 0 2.204197 -0.776998 1.722541 5 1 0 -0.396208 0.398852 -0.400889 6 1 0 0.588327 -1.087752 -0.276975 7 1 0 -1.163247 -1.155374 -0.011282 8 1 0 1.345344 0.795102 2.658746 9 6 0 -1.088963 0.531528 2.148294 10 1 0 -1.309833 1.414884 1.534371 11 1 0 -2.004210 -0.051614 2.255543 12 1 0 -0.783505 0.859838 3.142321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466222 0.000000 3 C 2.434661 1.390798 0.000000 4 O 2.946689 2.303722 1.208636 0.000000 5 H 1.097041 2.117414 2.924204 3.557202 0.000000 6 H 1.088037 2.093361 2.554841 2.589531 1.787360 7 H 1.091158 2.104115 3.312293 3.806440 1.776446 8 H 3.285731 2.091322 1.106449 2.021288 3.542793 9 C 2.432747 1.464929 2.429889 3.569090 2.644966 10 H 2.631514 2.141823 2.995217 4.145860 2.369021 11 H 2.789975 2.093179 3.277267 4.303598 3.137709 12 H 3.365298 2.102451 2.532533 3.690714 3.594001 6 7 8 9 10 6 H 0.000000 7 H 1.772901 0.000000 8 H 3.568847 4.150474 0.000000 9 C 3.364119 2.741336 2.501176 0.000000 10 H 3.625903 3.002791 2.949290 1.098181 0.000000 11 H 3.769414 2.657819 3.478363 1.090520 1.775631 12 H 4.167328 3.761715 2.184041 1.090497 1.780617 11 12 11 H 0.000000 12 H 1.762737 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8881253 4.1031784 2.9716141 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.8744494123 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.11D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.014401 -0.007809 -0.001722 Rot= 0.999986 0.001814 -0.002826 -0.004061 Ang= 0.60 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.581196480 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001426724 -0.010723059 0.002645185 2 7 -0.000464910 0.021112279 -0.007771440 3 6 -0.006643662 -0.014513873 0.014903053 4 8 0.002954527 0.006892223 -0.010944915 5 1 0.000395083 -0.000301024 -0.000042650 6 1 -0.000130390 -0.000217566 -0.000121225 7 1 0.000049057 -0.000377524 -0.000604993 8 1 0.000022210 -0.000683375 0.001239474 9 6 0.003060780 -0.000530384 0.000920470 10 1 0.000380875 -0.000428175 0.000058192 11 1 -0.000743661 -0.000068475 -0.000147087 12 1 -0.000306634 -0.000161047 -0.000134064 ------------------------------------------------------------------- Cartesian Forces: Max 0.021112279 RMS 0.006003840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015448698 RMS 0.003128772 Search for a local minimum. Step number 10 out of a maximum of 55 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -2.71D-04 DEPred=-2.14D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.0454D+00 5.8162D-01 Trust test= 1.27D+00 RLast= 1.94D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00394 0.01283 0.05174 0.06156 Eigenvalues --- 0.06419 0.06644 0.07522 0.12594 0.13262 Eigenvalues --- 0.14989 0.15366 0.17036 0.17265 0.18490 Eigenvalues --- 0.19133 0.23914 0.25471 0.31859 0.32315 Eigenvalues --- 0.33238 0.33964 0.34270 0.34584 0.35335 Eigenvalues --- 0.36198 0.39571 0.43176 0.872901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60799744D-04 EMin= 1.70044335D-03 Quartic linear search produced a step of 0.40865. Iteration 1 RMS(Cart)= 0.03738317 RMS(Int)= 0.00107362 Iteration 2 RMS(Cart)= 0.00111511 RMS(Int)= 0.00002435 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00002434 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77076 -0.00021 -0.00254 -0.00111 -0.00364 2.76711 R2 2.07311 -0.00029 0.00093 -0.00024 0.00068 2.07379 R3 2.05609 0.00005 -0.00059 0.00027 -0.00032 2.05577 R4 2.06199 0.00025 -0.00030 0.00041 0.00011 2.06210 R5 2.62823 -0.00345 -0.00494 -0.00317 -0.00810 2.62012 R6 2.76831 -0.00211 -0.00289 -0.00340 -0.00630 2.76202 R7 2.28399 0.00042 0.00165 0.00038 0.00203 2.28602 R8 2.09089 0.00025 0.00116 0.00013 0.00129 2.09218 R9 2.07526 -0.00045 0.00114 -0.00004 0.00110 2.07636 R10 2.06078 0.00065 -0.00056 0.00104 0.00047 2.06126 R11 2.06074 -0.00026 -0.00024 -0.00092 -0.00116 2.05958 A1 1.92976 0.00011 -0.00038 0.00145 0.00107 1.93082 A2 1.90565 -0.00006 0.00116 0.00012 0.00128 1.90693 A3 1.91736 0.00088 -0.00175 0.00383 0.00208 1.91945 A4 1.91579 -0.00023 -0.00022 -0.00341 -0.00362 1.91216 A5 1.89456 -0.00014 -0.00137 0.00066 -0.00071 1.89384 A6 1.90049 -0.00057 0.00259 -0.00274 -0.00015 1.90034 A7 2.03980 -0.00079 -0.00251 0.00518 0.00259 2.04239 A8 1.95808 0.00633 -0.00383 0.00601 0.00211 1.96019 A9 2.03491 -0.00293 -0.00283 -0.00053 -0.00345 2.03147 A10 2.17575 0.00150 0.00278 0.00211 0.00486 2.18061 A11 1.97665 0.00014 -0.00104 -0.00086 -0.00193 1.97472 A12 2.12194 -0.00022 -0.00156 -0.00330 -0.00489 2.11705 A13 1.96487 -0.00067 0.00356 -0.00174 0.00182 1.96669 A14 1.90437 0.00039 -0.00493 0.00175 -0.00318 1.90119 A15 1.91731 0.00035 -0.00185 0.00233 0.00047 1.91778 A16 1.89264 -0.00004 0.00041 -0.00177 -0.00135 1.89129 A17 1.90048 0.00013 0.00213 -0.00023 0.00190 1.90238 A18 1.88224 -0.00014 0.00064 -0.00036 0.00026 1.88250 D1 -1.49429 -0.00069 0.01356 0.00806 0.02162 -1.47268 D2 0.92251 0.00135 0.00093 0.02071 0.02165 0.94416 D3 0.61519 -0.00094 0.01380 0.00483 0.01862 0.63381 D4 3.03200 0.00110 0.00117 0.01748 0.01865 3.05065 D5 2.69822 -0.00114 0.01663 0.00387 0.02049 2.71870 D6 -1.16816 0.00090 0.00399 0.01652 0.02052 -1.14764 D7 -0.94248 0.01545 0.00000 0.00000 0.00000 -0.94248 D8 2.34029 0.00431 -0.00125 0.01651 0.01525 2.35554 D9 2.95577 0.00945 0.01358 -0.01605 -0.00246 2.95331 D10 -0.04465 -0.00168 0.01233 0.00046 0.01279 -0.03187 D11 -0.80830 -0.00162 -0.02082 -0.05841 -0.07923 -0.88754 D12 1.29379 -0.00185 -0.02136 -0.06056 -0.08194 1.21185 D13 -2.92938 -0.00158 -0.02464 -0.05859 -0.08324 -3.01262 D14 1.61068 0.00135 -0.03328 -0.04327 -0.07654 1.53414 D15 -2.57041 0.00113 -0.03382 -0.04542 -0.07924 -2.64965 D16 -0.51040 0.00139 -0.03710 -0.04345 -0.08054 -0.59094 Item Value Threshold Converged? Maximum Force 0.003449 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.117993 0.001800 NO RMS Displacement 0.037389 0.001200 NO Predicted change in Energy=-1.122179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271116 -0.563075 0.137547 2 7 0 -0.042558 -0.310631 1.561692 3 6 0 1.260624 -0.044105 1.952956 4 8 0 2.213622 -0.750160 1.714890 5 1 0 -0.392004 0.381421 -0.407986 6 1 0 0.574519 -1.113154 -0.269602 7 1 0 -1.176232 -1.158001 0.004960 8 1 0 1.339003 0.811782 2.650852 9 6 0 -1.082613 0.531125 2.149907 10 1 0 -1.261953 1.448665 1.572639 11 1 0 -2.013834 -0.035214 2.193104 12 1 0 -0.808143 0.801345 3.169463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464293 0.000000 3 C 2.431311 1.386509 0.000000 4 O 2.949056 2.303693 1.209708 0.000000 5 H 1.097403 2.116762 2.913126 3.546317 0.000000 6 H 1.087867 2.092477 2.559955 2.599352 1.785237 7 H 1.091215 2.103964 3.312661 3.818547 1.776333 8 H 3.286247 2.086813 1.107133 2.020061 3.540916 9 C 2.430102 1.461597 2.420834 3.563158 2.653709 10 H 2.662395 2.140600 2.955740 4.115178 2.412198 11 H 2.746091 2.088173 3.283265 4.314072 3.093475 12 H 3.367871 2.099414 2.544498 3.695133 3.625969 6 7 8 9 10 6 H 0.000000 7 H 1.772717 0.000000 8 H 3.580344 4.148155 0.000000 9 C 3.362107 2.731796 2.488762 0.000000 10 H 3.650945 3.042971 2.886717 1.098763 0.000000 11 H 3.731815 2.598114 3.488331 1.090770 1.775444 12 H 4.171837 3.740134 2.208914 1.089884 1.781800 11 12 11 H 0.000000 12 H 1.762612 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8945602 4.1148107 2.9773250 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0420662920 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.02D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.009557 -0.004093 -0.002285 Rot= 0.999990 0.002063 -0.002137 -0.003276 Ang= 0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.581326927 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001519962 -0.010159251 0.001323076 2 7 -0.001385327 0.019160006 -0.008695601 3 6 -0.003219609 -0.014971923 0.017826046 4 8 0.001963264 0.007313768 -0.011756107 5 1 0.000205402 -0.000320368 0.000055756 6 1 0.000022781 -0.000293136 -0.000046881 7 1 0.000144122 -0.000390258 -0.000283491 8 1 0.000119937 -0.000477317 0.000560233 9 6 0.001244498 0.000398190 0.000902835 10 1 0.000149105 -0.000477775 0.000116027 11 1 -0.000499643 0.000102207 0.000033305 12 1 -0.000264491 0.000115855 -0.000035197 ------------------------------------------------------------------- Cartesian Forces: Max 0.019160006 RMS 0.006018333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015876940 RMS 0.003110216 Search for a local minimum. Step number 11 out of a maximum of 55 on scan point 52 out of 61 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 9 10 11 DE= -1.30D-04 DEPred=-1.12D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D+00 6.1232D-01 Trust test= 1.16D+00 RLast= 2.04D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00393 0.01316 0.04933 0.06152 Eigenvalues --- 0.06421 0.06663 0.07465 0.12529 0.13261 Eigenvalues --- 0.14767 0.14997 0.17068 0.17308 0.18630 Eigenvalues --- 0.18888 0.22100 0.24205 0.31960 0.32305 Eigenvalues --- 0.33238 0.33996 0.34318 0.34664 0.35316 Eigenvalues --- 0.37018 0.38183 0.43578 0.877421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-4.45410586D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19559 -0.19559 Iteration 1 RMS(Cart)= 0.00894695 RMS(Int)= 0.00005134 Iteration 2 RMS(Cart)= 0.00005788 RMS(Int)= 0.00000773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000773 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76711 0.00061 -0.00071 0.00108 0.00037 2.76749 R2 2.07379 -0.00033 0.00013 -0.00075 -0.00062 2.07318 R3 2.05577 0.00018 -0.00006 0.00045 0.00039 2.05616 R4 2.06210 0.00013 0.00002 0.00005 0.00008 2.06217 R5 2.62012 -0.00076 -0.00159 -0.00076 -0.00235 2.61777 R6 2.76202 0.00004 -0.00123 0.00071 -0.00052 2.76150 R7 2.28602 -0.00041 0.00040 -0.00007 0.00032 2.28634 R8 2.09218 -0.00001 0.00025 -0.00001 0.00024 2.09242 R9 2.07636 -0.00048 0.00022 -0.00088 -0.00066 2.07570 R10 2.06126 0.00038 0.00009 0.00043 0.00052 2.06178 R11 2.05958 -0.00007 -0.00023 -0.00024 -0.00047 2.05911 A1 1.93082 0.00016 0.00021 0.00140 0.00160 1.93243 A2 1.90693 -0.00015 0.00025 -0.00223 -0.00198 1.90496 A3 1.91945 0.00042 0.00041 0.00149 0.00190 1.92135 A4 1.91216 -0.00005 -0.00071 0.00021 -0.00050 1.91166 A5 1.89384 0.00000 -0.00014 0.00181 0.00166 1.89551 A6 1.90034 -0.00038 -0.00003 -0.00272 -0.00275 1.89759 A7 2.04239 -0.00097 0.00051 -0.00241 -0.00191 2.04048 A8 1.96019 0.00567 0.00041 0.00268 0.00307 1.96326 A9 2.03147 -0.00218 -0.00067 -0.00548 -0.00616 2.02531 A10 2.18061 0.00075 0.00095 0.00086 0.00179 2.18240 A11 1.97472 0.00069 -0.00038 0.00001 -0.00039 1.97434 A12 2.11705 0.00028 -0.00096 -0.00190 -0.00287 2.11417 A13 1.96669 -0.00044 0.00036 -0.00096 -0.00060 1.96609 A14 1.90119 0.00046 -0.00062 0.00129 0.00067 1.90186 A15 1.91778 0.00043 0.00009 0.00151 0.00160 1.91939 A16 1.89129 -0.00016 -0.00026 -0.00160 -0.00186 1.88943 A17 1.90238 -0.00005 0.00037 -0.00002 0.00035 1.90273 A18 1.88250 -0.00025 0.00005 -0.00025 -0.00020 1.88230 D1 -1.47268 -0.00098 0.00423 0.00289 0.00712 -1.46555 D2 0.94416 0.00128 0.00423 -0.00568 -0.00145 0.94271 D3 0.63381 -0.00104 0.00364 0.00259 0.00623 0.64005 D4 3.05065 0.00122 0.00365 -0.00598 -0.00234 3.04831 D5 2.71870 -0.00135 0.00401 -0.00121 0.00280 2.72150 D6 -1.14764 0.00091 0.00401 -0.00978 -0.00577 -1.15342 D7 -0.94248 0.01588 0.00000 0.00000 -0.00000 -0.94248 D8 2.35554 0.00351 0.00298 0.00754 0.01053 2.36607 D9 2.95331 0.01028 -0.00048 0.00551 0.00500 2.95831 D10 -0.03187 -0.00209 0.00250 0.01304 0.01554 -0.01633 D11 -0.88754 -0.00136 -0.01550 0.00412 -0.01137 -0.89891 D12 1.21185 -0.00154 -0.01603 0.00238 -0.01365 1.19821 D13 -3.01262 -0.00131 -0.01628 0.00372 -0.01256 -3.02518 D14 1.53414 0.00139 -0.01497 -0.00305 -0.01802 1.51612 D15 -2.64965 0.00122 -0.01550 -0.00480 -0.02030 -2.66995 D16 -0.59094 0.00144 -0.01575 -0.00346 -0.01921 -0.61015 Item Value Threshold Converged? Maximum Force 0.001428 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.025420 0.001800 NO RMS Displacement 0.008945 0.001200 NO Predicted change in Energy=-2.180376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272520 -0.566525 0.137429 2 7 0 -0.044005 -0.312862 1.561566 3 6 0 1.257676 -0.039626 1.948777 4 8 0 2.215128 -0.739416 1.709218 5 1 0 -0.392129 0.376385 -0.410470 6 1 0 0.573988 -1.117502 -0.267236 7 1 0 -1.175763 -1.164045 0.003417 8 1 0 1.332028 0.810260 2.654602 9 6 0 -1.079766 0.532157 2.151994 10 1 0 -1.248502 1.455464 1.581432 11 1 0 -2.016839 -0.025725 2.184325 12 1 0 -0.809981 0.791436 3.175369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464490 0.000000 3 C 2.429013 1.385266 0.000000 4 O 2.947678 2.303786 1.209880 0.000000 5 H 1.097078 2.117824 2.908774 3.540604 0.000000 6 H 1.088074 2.091383 2.557334 2.596663 1.784824 7 H 1.091256 2.105521 3.312155 3.819452 1.777164 8 H 3.287289 2.085568 1.107259 2.018691 3.543392 9 C 2.432534 1.461323 2.414926 3.559393 2.657693 10 H 2.669480 2.139669 2.941286 4.102506 2.421871 11 H 2.743155 2.088624 3.283006 4.317943 3.087772 12 H 3.370757 2.100131 2.543697 3.693831 3.633883 6 7 8 9 10 6 H 0.000000 7 H 1.771172 0.000000 8 H 3.581624 4.149178 0.000000 9 C 3.362879 2.739106 2.479255 0.000000 10 H 3.655023 3.058962 2.868295 1.098412 0.000000 11 H 3.730217 2.599912 3.483524 1.091047 1.774188 12 H 4.172642 3.744193 2.204485 1.089636 1.781536 11 12 11 H 0.000000 12 H 1.762506 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8765067 4.1255964 2.9804433 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0973926006 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.00D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.006001 -0.000604 -0.001660 Rot= 0.999999 0.000456 -0.000879 -0.001180 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.581353248 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001675131 -0.010565147 0.001260894 2 7 -0.001692654 0.019373765 -0.008912171 3 6 -0.001874831 -0.015628121 0.019245691 4 8 0.001870897 0.007338959 -0.012213888 5 1 0.000076836 -0.000152082 0.000080292 6 1 0.000022011 -0.000124813 -0.000049649 7 1 0.000031711 -0.000155075 -0.000064793 8 1 0.000107625 -0.000191590 0.000126189 9 6 0.000057839 0.000173267 0.000409564 10 1 0.000102766 -0.000202324 0.000042449 11 1 -0.000264315 0.000068517 0.000076754 12 1 -0.000113017 0.000064645 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.019373765 RMS 0.006233515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016039105 RMS 0.003115812 Search for a local minimum. Step number 12 out of a maximum of 55 on scan point 52 out of 61 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 9 10 11 12 DE= -2.63D-05 DEPred=-2.18D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 5.0454D+00 1.4048D-01 Trust test= 1.21D+00 RLast= 4.68D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00392 0.01351 0.04658 0.06157 Eigenvalues --- 0.06423 0.06662 0.07167 0.12573 0.13237 Eigenvalues --- 0.14515 0.15048 0.17019 0.17307 0.18048 Eigenvalues --- 0.19178 0.20639 0.24452 0.31602 0.32326 Eigenvalues --- 0.33222 0.33975 0.34316 0.34387 0.35029 Eigenvalues --- 0.35843 0.38020 0.46119 0.870191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-6.79321578D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14598 -0.15068 0.00470 Iteration 1 RMS(Cart)= 0.00200496 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76749 0.00043 0.00007 0.00062 0.00069 2.76818 R2 2.07318 -0.00018 -0.00009 -0.00048 -0.00057 2.07261 R3 2.05616 0.00010 0.00006 0.00025 0.00031 2.05647 R4 2.06217 0.00007 0.00001 0.00014 0.00015 2.06232 R5 2.61777 0.00043 -0.00030 0.00118 0.00087 2.61865 R6 2.76150 0.00043 -0.00005 0.00084 0.00079 2.76229 R7 2.28634 -0.00035 0.00004 -0.00033 -0.00029 2.28605 R8 2.09242 -0.00006 0.00003 -0.00022 -0.00019 2.09223 R9 2.07570 -0.00021 -0.00010 -0.00041 -0.00051 2.07518 R10 2.06178 0.00019 0.00007 0.00046 0.00053 2.06231 R11 2.05911 -0.00001 -0.00006 -0.00006 -0.00012 2.05899 A1 1.93243 0.00001 0.00023 0.00008 0.00031 1.93274 A2 1.90496 0.00000 -0.00029 -0.00029 -0.00058 1.90437 A3 1.92135 0.00009 0.00027 0.00025 0.00051 1.92186 A4 1.91166 -0.00001 -0.00006 0.00007 0.00001 1.91167 A5 1.89551 0.00003 0.00025 0.00079 0.00103 1.89654 A6 1.89759 -0.00013 -0.00040 -0.00092 -0.00132 1.89627 A7 2.04048 -0.00095 -0.00029 0.00048 0.00019 2.04067 A8 1.96326 0.00473 0.00044 0.00133 0.00176 1.96502 A9 2.02531 -0.00118 -0.00088 -0.00034 -0.00123 2.02408 A10 2.18240 0.00053 0.00024 -0.00041 -0.00018 2.18222 A11 1.97434 0.00084 -0.00005 0.00049 0.00043 1.97477 A12 2.11417 0.00057 -0.00040 -0.00048 -0.00088 2.11329 A13 1.96609 -0.00025 -0.00010 -0.00116 -0.00126 1.96483 A14 1.90186 0.00031 0.00011 0.00151 0.00162 1.90349 A15 1.91939 0.00018 0.00023 0.00053 0.00076 1.92014 A16 1.88943 -0.00007 -0.00027 -0.00026 -0.00053 1.88890 A17 1.90273 -0.00002 0.00004 -0.00025 -0.00021 1.90253 A18 1.88230 -0.00015 -0.00003 -0.00035 -0.00038 1.88192 D1 -1.46555 -0.00132 0.00094 -0.00117 -0.00023 -1.46578 D2 0.94271 0.00140 -0.00031 0.00046 0.00015 0.94286 D3 0.64005 -0.00133 0.00082 -0.00121 -0.00039 0.63966 D4 3.04831 0.00139 -0.00043 0.00042 -0.00001 3.04830 D5 2.72150 -0.00143 0.00031 -0.00237 -0.00205 2.71945 D6 -1.15342 0.00129 -0.00094 -0.00073 -0.00167 -1.15509 D7 -0.94248 0.01604 -0.00000 0.00000 0.00000 -0.94248 D8 2.36607 0.00287 0.00147 0.00281 0.00427 2.37034 D9 2.95831 0.01077 0.00074 -0.00238 -0.00166 2.95665 D10 -0.01633 -0.00239 0.00221 0.00041 0.00262 -0.01371 D11 -0.89891 -0.00140 -0.00129 -0.00126 -0.00255 -0.90146 D12 1.19821 -0.00143 -0.00161 -0.00131 -0.00291 1.19529 D13 -3.02518 -0.00133 -0.00144 -0.00052 -0.00196 -3.02714 D14 1.51612 0.00136 -0.00227 0.00071 -0.00156 1.51456 D15 -2.66995 0.00133 -0.00259 0.00067 -0.00192 -2.67187 D16 -0.61015 0.00144 -0.00243 0.00145 -0.00097 -0.61113 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000187 0.000300 YES Maximum Displacement 0.005116 0.001800 NO RMS Displacement 0.002004 0.001200 NO Predicted change in Energy=-3.187263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272816 -0.567114 0.136272 2 7 0 -0.044316 -0.312300 1.560583 3 6 0 1.257647 -0.038334 1.947983 4 8 0 2.215093 -0.738071 1.709017 5 1 0 -0.392904 0.374928 -0.412411 6 1 0 0.574420 -1.117898 -0.267573 7 1 0 -1.174747 -1.166753 0.002255 8 1 0 1.331675 0.809180 2.656531 9 6 0 -1.079673 0.532576 2.152961 10 1 0 -1.246653 1.456596 1.583560 11 1 0 -2.018332 -0.023227 2.184562 12 1 0 -0.810081 0.790415 3.176682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464856 0.000000 3 C 2.429861 1.385729 0.000000 4 O 2.948295 2.303962 1.209727 0.000000 5 H 1.096776 2.118136 2.909737 3.541310 0.000000 6 H 1.088238 2.091405 2.557527 2.596726 1.784719 7 H 1.091333 2.106264 3.312964 3.819400 1.777641 8 H 3.289419 2.086185 1.107158 2.017968 3.546992 9 C 2.434619 1.461743 2.414751 3.559089 2.660383 10 H 2.671779 2.138957 2.939241 4.100730 2.425447 11 H 2.745566 2.090372 3.284545 4.319610 3.089469 12 H 3.372778 2.100989 2.544018 3.693507 3.637067 6 7 8 9 10 6 H 0.000000 7 H 1.770530 0.000000 8 H 3.582938 4.151101 0.000000 9 C 3.364382 2.742680 2.478849 0.000000 10 H 3.656640 3.063928 2.866738 1.098140 0.000000 11 H 3.732778 2.604180 3.483992 1.091328 1.773858 12 H 4.173894 3.747062 2.204094 1.089571 1.781132 11 12 11 H 0.000000 12 H 1.762437 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8628612 4.1265912 2.9792390 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0655029698 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.01D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000683 0.000372 -0.000523 Rot= 1.000000 0.000058 -0.000077 -0.000140 Ang= 0.02 deg. 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) = -248.581356745 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001799843 -0.010724125 0.001546557 2 7 -0.001599329 0.019473382 -0.008686623 3 6 -0.002291446 -0.015984089 0.019496141 4 8 0.002130015 0.007258822 -0.012436382 5 1 0.000000114 -0.000024158 0.000011205 6 1 0.000002913 -0.000018412 -0.000004793 7 1 0.000003529 -0.000021668 0.000003126 8 1 0.000020771 -0.000019222 -0.000003089 9 6 -0.000045651 0.000063347 0.000051176 10 1 0.000002398 -0.000024195 0.000007350 11 1 -0.000013258 0.000010985 0.000011810 12 1 -0.000009899 0.000009333 0.000003522 ------------------------------------------------------------------- Cartesian Forces: Max 0.019496141 RMS 0.006303903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016110366 RMS 0.003124785 Search for a local minimum. Step number 13 out of a maximum of 55 on scan point 52 out of 61 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 9 10 11 12 13 DE= -3.50D-06 DEPred=-3.19D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.85D-03 DXNew= 5.0454D+00 2.6560D-02 Trust test= 1.10D+00 RLast= 8.85D-03 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00391 0.01365 0.04724 0.06165 Eigenvalues --- 0.06420 0.06619 0.07115 0.12556 0.13256 Eigenvalues --- 0.14280 0.15053 0.17003 0.17288 0.18106 Eigenvalues --- 0.19123 0.20459 0.24132 0.31117 0.32276 Eigenvalues --- 0.33225 0.33726 0.34035 0.34355 0.34939 Eigenvalues --- 0.35618 0.38068 0.41802 0.867821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-6.60126112D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12136 -0.10216 -0.05197 0.03277 Iteration 1 RMS(Cart)= 0.00102177 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000167 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76818 0.00008 0.00021 0.00005 0.00026 2.76843 R2 2.07261 -0.00003 -0.00010 -0.00001 -0.00012 2.07249 R3 2.05647 0.00001 0.00006 -0.00001 0.00004 2.05651 R4 2.06232 0.00001 0.00002 0.00002 0.00003 2.06235 R5 2.61865 0.00011 0.00033 -0.00001 0.00032 2.61897 R6 2.76229 0.00011 0.00029 0.00001 0.00030 2.76259 R7 2.28605 -0.00006 -0.00010 0.00001 -0.00009 2.28597 R8 2.09223 -0.00002 -0.00006 -0.00000 -0.00006 2.09216 R9 2.07518 -0.00002 -0.00011 0.00000 -0.00011 2.07508 R10 2.06231 0.00001 0.00006 -0.00003 0.00003 2.06234 R11 2.05899 0.00000 0.00001 0.00000 0.00002 2.05901 A1 1.93274 0.00001 0.00003 0.00002 0.00006 1.93280 A2 1.90437 0.00000 -0.00015 0.00004 -0.00011 1.90427 A3 1.92186 -0.00001 0.00003 -0.00006 -0.00003 1.92183 A4 1.91167 0.00000 0.00011 0.00003 0.00014 1.91182 A5 1.89654 0.00001 0.00018 -0.00005 0.00014 1.89668 A6 1.89627 -0.00001 -0.00021 0.00000 -0.00020 1.89607 A7 2.04067 -0.00094 -0.00010 -0.00015 -0.00025 2.04042 A8 1.96502 0.00440 0.00020 0.00009 0.00029 1.96531 A9 2.02408 -0.00090 -0.00015 0.00007 -0.00008 2.02400 A10 2.18222 0.00065 -0.00015 0.00001 -0.00014 2.18208 A11 1.97477 0.00072 0.00011 0.00005 0.00016 1.97493 A12 2.11329 0.00068 -0.00000 -0.00004 -0.00004 2.11325 A13 1.96483 -0.00001 -0.00022 0.00007 -0.00015 1.96468 A14 1.90349 0.00003 0.00031 -0.00009 0.00022 1.90371 A15 1.92014 0.00002 0.00011 -0.00009 0.00002 1.92017 A16 1.88890 -0.00001 -0.00006 0.00005 -0.00001 1.88889 A17 1.90253 -0.00000 -0.00008 0.00006 -0.00002 1.90251 A18 1.88192 -0.00002 -0.00006 -0.00001 -0.00006 1.88186 D1 -1.46578 -0.00140 -0.00060 -0.00023 -0.00083 -1.46661 D2 0.94286 0.00139 -0.00072 -0.00019 -0.00091 0.94195 D3 0.63966 -0.00139 -0.00054 -0.00015 -0.00069 0.63897 D4 3.04830 0.00140 -0.00066 -0.00011 -0.00077 3.04753 D5 2.71945 -0.00141 -0.00087 -0.00016 -0.00102 2.71843 D6 -1.15509 0.00138 -0.00099 -0.00011 -0.00110 -1.15619 D7 -0.94248 0.01611 0.00000 0.00000 -0.00000 -0.94248 D8 2.37034 0.00259 0.00022 -0.00008 0.00014 2.37048 D9 2.95665 0.01104 -0.00002 -0.00003 -0.00007 2.95658 D10 -0.01371 -0.00248 0.00020 -0.00013 0.00007 -0.01364 D11 -0.90146 -0.00135 0.00207 -0.00001 0.00206 -0.89940 D12 1.19529 -0.00136 0.00207 0.00003 0.00210 1.19740 D13 -3.02714 -0.00135 0.00225 -0.00008 0.00217 -3.02497 D14 1.51456 0.00136 0.00197 -0.00007 0.00191 1.51646 D15 -2.67187 0.00136 0.00197 -0.00002 0.00195 -2.66992 D16 -0.61113 0.00136 0.00215 -0.00013 0.00202 -0.60911 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003534 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-1.044623D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272638 -0.566873 0.135925 2 7 0 -0.044595 -0.312368 1.560505 3 6 0 1.257540 -0.038721 1.948159 4 8 0 2.214725 -0.738713 1.709126 5 1 0 -0.393194 0.375192 -0.412494 6 1 0 0.575033 -1.117132 -0.267780 7 1 0 -1.174077 -1.167202 0.001548 8 1 0 1.331831 0.808526 2.656946 9 6 0 -1.079876 0.532734 2.153088 10 1 0 -1.247794 1.455941 1.582754 11 1 0 -2.018330 -0.023341 2.186433 12 1 0 -0.809310 0.791957 3.176212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464993 0.000000 3 C 2.429934 1.385898 0.000000 4 O 2.948129 2.303994 1.209682 0.000000 5 H 1.096715 2.118250 2.910142 3.541652 0.000000 6 H 1.088260 2.091461 2.557181 2.596141 1.784778 7 H 1.091349 2.106376 3.312933 3.818823 1.777691 8 H 3.289618 2.086416 1.107124 2.017874 3.547527 9 C 2.435100 1.461902 2.414968 3.559224 2.660557 10 H 2.671333 2.138948 2.940108 4.101404 2.424742 11 H 2.747261 2.090682 3.284560 4.319529 3.091005 12 H 3.373097 2.101150 2.543621 3.693248 3.636710 6 7 8 9 10 6 H 0.000000 7 H 1.770433 0.000000 8 H 3.582586 4.151411 0.000000 9 C 3.364726 2.743680 2.479166 0.000000 10 H 3.656211 3.063743 2.868362 1.098084 0.000000 11 H 3.734310 2.606703 3.483814 1.091342 1.773817 12 H 4.173980 3.748313 2.203269 1.089581 1.781082 11 12 11 H 0.000000 12 H 1.762414 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8605252 4.1265611 2.9789790 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0568437078 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.01D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000094 0.000164 -0.000020 Rot= 1.000000 -0.000051 0.000048 0.000085 Ang= -0.01 deg. 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) = -248.581356852 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001778380 -0.010771437 0.001639360 2 7 -0.001537755 0.019548000 -0.008658082 3 6 -0.002420793 -0.016013129 0.019466653 4 8 0.002183767 0.007235202 -0.012445317 5 1 -0.000001130 0.000000871 0.000001210 6 1 -0.000000990 0.000000019 0.000001852 7 1 -0.000001386 -0.000000601 0.000000805 8 1 0.000001451 -0.000000546 -0.000000533 9 6 -0.000000987 0.000000962 -0.000000621 10 1 -0.000000465 0.000002212 -0.000001023 11 1 -0.000000191 -0.000000548 -0.000001929 12 1 0.000000098 -0.000001006 -0.000002376 ------------------------------------------------------------------- Cartesian Forces: Max 0.019548000 RMS 0.006312596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016100889 RMS 0.003122805 Search for a local minimum. Step number 14 out of a maximum of 55 on scan point 52 out of 61 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 9 10 11 12 13 14 DE= -1.07D-07 DEPred=-1.04D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.52D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00391 0.01359 0.04691 0.06169 Eigenvalues --- 0.06424 0.06594 0.07135 0.12538 0.13251 Eigenvalues --- 0.14406 0.15106 0.17025 0.17302 0.18109 Eigenvalues --- 0.18998 0.20632 0.23828 0.31572 0.32187 Eigenvalues --- 0.33224 0.33491 0.34002 0.34352 0.35010 Eigenvalues --- 0.35676 0.38010 0.40189 0.868841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-4.39647864D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.97061 0.02645 0.00981 -0.00687 0.00000 Iteration 1 RMS(Cart)= 0.00009042 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76843 -0.00000 -0.00001 0.00001 -0.00000 2.76843 R2 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 R3 2.05651 -0.00000 0.00000 -0.00000 -0.00000 2.05651 R4 2.06235 0.00000 -0.00000 0.00000 0.00000 2.06236 R5 2.61897 0.00001 -0.00003 0.00006 0.00003 2.61900 R6 2.76259 -0.00000 -0.00001 0.00002 0.00000 2.76260 R7 2.28597 0.00000 0.00001 -0.00001 -0.00000 2.28596 R8 2.09216 -0.00000 0.00000 -0.00001 -0.00000 2.09216 R9 2.07508 0.00000 0.00000 0.00001 0.00001 2.07508 R10 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 R11 2.05901 -0.00000 -0.00000 -0.00001 -0.00001 2.05900 A1 1.93280 -0.00000 0.00001 -0.00002 -0.00001 1.93279 A2 1.90427 -0.00000 -0.00001 0.00001 -0.00000 1.90427 A3 1.92183 -0.00000 0.00001 -0.00003 -0.00002 1.92182 A4 1.91182 0.00000 -0.00001 0.00003 0.00002 1.91184 A5 1.89668 0.00000 0.00000 -0.00001 -0.00000 1.89668 A6 1.89607 0.00000 -0.00001 0.00002 0.00001 1.89607 A7 2.04042 -0.00090 -0.00001 -0.00001 -0.00001 2.04041 A8 1.96531 0.00434 0.00001 -0.00005 -0.00005 1.96527 A9 2.02400 -0.00088 -0.00004 0.00005 0.00001 2.02401 A10 2.18208 0.00068 0.00002 -0.00003 -0.00002 2.18206 A11 1.97493 0.00068 -0.00001 0.00002 0.00001 1.97494 A12 2.11325 0.00069 -0.00002 0.00002 0.00001 2.11325 A13 1.96468 0.00000 0.00000 0.00000 0.00000 1.96469 A14 1.90371 -0.00000 -0.00001 -0.00001 -0.00001 1.90369 A15 1.92017 -0.00000 0.00001 -0.00001 0.00000 1.92017 A16 1.88889 0.00000 -0.00001 0.00001 -0.00000 1.88889 A17 1.90251 0.00000 0.00000 0.00000 0.00001 1.90252 A18 1.88186 0.00000 0.00000 0.00000 0.00001 1.88186 D1 -1.46661 -0.00140 0.00007 -0.00008 -0.00000 -1.46662 D2 0.94195 0.00139 0.00002 -0.00007 -0.00005 0.94190 D3 0.63897 -0.00140 0.00006 -0.00005 0.00001 0.63898 D4 3.04753 0.00140 0.00001 -0.00004 -0.00003 3.04750 D5 2.71843 -0.00140 0.00006 -0.00004 0.00001 2.71845 D6 -1.15619 0.00140 -0.00000 -0.00003 -0.00004 -1.15622 D7 -0.94248 0.01610 0.00000 0.00000 -0.00000 -0.94248 D8 2.37048 0.00257 0.00006 -0.00006 -0.00000 2.37048 D9 2.95658 0.01105 0.00004 0.00004 0.00007 2.95666 D10 -0.01364 -0.00247 0.00010 -0.00003 0.00007 -0.01357 D11 -0.89940 -0.00136 -0.00013 -0.00002 -0.00015 -0.89955 D12 1.19740 -0.00136 -0.00015 -0.00001 -0.00016 1.19724 D13 -3.02497 -0.00136 -0.00014 -0.00002 -0.00016 -3.02513 D14 1.51646 0.00136 -0.00018 -0.00003 -0.00021 1.51626 D15 -2.66992 0.00136 -0.00019 -0.00003 -0.00022 -2.67014 D16 -0.60911 0.00136 -0.00019 -0.00003 -0.00022 -0.60933 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-2.914486D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.465 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3859 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4619 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2097 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1071 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0981 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7411 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.1064 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1128 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.5391 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.6716 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.6367 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9076 -DE/DX = -0.0009 ! ! A8 A(1,2,9) 112.6041 -DE/DX = 0.0043 ! ! A9 A(3,2,9) 115.9666 -DE/DX = -0.0009 ! ! A10 A(2,3,4) 125.0239 -DE/DX = 0.0007 ! ! A11 A(2,3,8) 113.1552 -DE/DX = 0.0007 ! ! A12 A(4,3,8) 121.0802 -DE/DX = 0.0007 ! ! A13 A(2,9,10) 112.5679 -DE/DX = 0.0 ! ! A14 A(2,9,11) 109.0745 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.0174 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2256 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0057 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8223 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -84.0308 -DE/DX = -0.0014 ! ! D2 D(5,1,2,9) 53.9698 -DE/DX = 0.0014 ! ! D3 D(6,1,2,3) 36.6102 -DE/DX = -0.0014 ! ! D4 D(6,1,2,9) 174.6108 -DE/DX = 0.0014 ! ! D5 D(7,1,2,3) 155.7547 -DE/DX = -0.0014 ! ! D6 D(7,1,2,9) -66.2447 -DE/DX = 0.0014 ! ! D7 D(1,2,3,4) -53.9999 -DE/DX = 0.0161 ! ! D8 D(1,2,3,8) 135.8185 -DE/DX = 0.0026 ! ! D9 D(9,2,3,4) 169.3998 -DE/DX = 0.0111 ! ! D10 D(9,2,3,8) -0.7817 -DE/DX = -0.0025 ! ! D11 D(1,2,9,10) -51.5318 -DE/DX = -0.0014 ! ! D12 D(1,2,9,11) 68.6059 -DE/DX = -0.0014 ! ! D13 D(1,2,9,12) -173.3181 -DE/DX = -0.0014 ! ! D14 D(3,2,9,10) 86.887 -DE/DX = 0.0014 ! ! D15 D(3,2,9,11) -152.9753 -DE/DX = 0.0014 ! ! D16 D(3,2,9,12) -34.8993 -DE/DX = 0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01504297 RMS(Int)= 0.00998998 Iteration 2 RMS(Cart)= 0.00026597 RMS(Int)= 0.00998694 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00998694 Iteration 1 RMS(Cart)= 0.00613629 RMS(Int)= 0.00408923 Iteration 2 RMS(Cart)= 0.00250953 RMS(Int)= 0.00455706 Iteration 3 RMS(Cart)= 0.00102738 RMS(Int)= 0.00497572 Iteration 4 RMS(Cart)= 0.00042082 RMS(Int)= 0.00517538 Iteration 5 RMS(Cart)= 0.00017241 RMS(Int)= 0.00526125 Iteration 6 RMS(Cart)= 0.00007064 RMS(Int)= 0.00529707 Iteration 7 RMS(Cart)= 0.00002894 RMS(Int)= 0.00531186 Iteration 8 RMS(Cart)= 0.00001186 RMS(Int)= 0.00531793 Iteration 9 RMS(Cart)= 0.00000486 RMS(Int)= 0.00532042 Iteration 10 RMS(Cart)= 0.00000199 RMS(Int)= 0.00532144 Iteration 11 RMS(Cart)= 0.00000082 RMS(Int)= 0.00532186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263943 -0.576000 0.132918 2 7 0 -0.057819 -0.305997 1.558001 3 6 0 1.243793 -0.048021 1.958052 4 8 0 2.210456 -0.709924 1.656127 5 1 0 -0.369120 0.360227 -0.428539 6 1 0 0.586608 -1.136538 -0.250101 7 1 0 -1.167039 -1.172023 -0.009305 8 1 0 1.325098 0.796967 2.668761 9 6 0 -1.084795 0.540900 2.162369 10 1 0 -1.246802 1.471509 1.602431 11 1 0 -2.027572 -0.008025 2.192203 12 1 0 -0.809550 0.786924 3.187504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465009 0.000000 3 C 2.425519 1.385924 0.000000 4 O 2.908737 2.306048 1.209839 0.000000 5 H 1.096730 2.118278 2.909290 3.485006 0.000000 6 H 1.088275 2.091487 2.548078 2.540195 1.784814 7 H 1.091354 2.106375 3.308471 3.794031 1.777701 8 H 3.292505 2.088726 1.107124 2.019902 3.557300 9 C 2.457628 1.461908 2.410580 3.560831 2.694000 10 H 2.705138 2.138967 2.939133 4.088296 2.475906 11 H 2.770133 2.090676 3.279978 4.329078 3.123197 12 H 3.389063 2.101156 2.534740 3.702176 3.667672 6 7 8 9 10 6 H 0.000000 7 H 1.770458 0.000000 8 H 3.578207 4.154480 0.000000 9 C 3.380443 2.767134 2.475801 0.000000 10 H 3.687164 3.097146 2.864740 1.098093 0.000000 11 H 3.751310 2.634776 3.480735 1.091346 1.773824 12 H 4.179246 3.766279 2.196797 1.089583 1.781096 11 12 11 H 0.000000 12 H 1.762426 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7952378 4.1641974 2.9831330 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1109222449 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.11D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.028269 0.010030 -0.009582 Rot= 0.999991 -0.000792 -0.003401 -0.002604 Ang= -0.50 deg. 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) = -248.583746707 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000516115 -0.009435811 0.002529350 2 7 0.003445592 0.018422726 -0.004248091 3 6 -0.001570326 -0.011074901 0.009801021 4 8 0.001015513 0.005320457 -0.008542979 5 1 0.000010128 0.000031290 0.000107370 6 1 -0.000008376 0.000336085 0.000471881 7 1 -0.000091292 0.000026418 -0.000009213 8 1 -0.000882796 -0.002397748 0.002328160 9 6 -0.001456952 -0.001206641 -0.002242908 10 1 0.000065200 -0.000085501 -0.000051760 11 1 -0.000230552 0.000212324 0.000107223 12 1 0.000219976 -0.000148699 -0.000250054 ------------------------------------------------------------------- Cartesian Forces: Max 0.018422726 RMS 0.004742499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010862923 RMS 0.002364405 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.00389 0.01357 0.04639 0.06170 Eigenvalues --- 0.06426 0.06595 0.07135 0.12538 0.13250 Eigenvalues --- 0.14414 0.15106 0.17024 0.17320 0.18118 Eigenvalues --- 0.18977 0.20664 0.23813 0.31574 0.32192 Eigenvalues --- 0.33224 0.33490 0.34002 0.34351 0.35013 Eigenvalues --- 0.35676 0.38037 0.40188 0.868851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.35440510D-04 EMin= 1.96549701D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02969149 RMS(Int)= 0.00081596 Iteration 2 RMS(Cart)= 0.00074246 RMS(Int)= 0.00025686 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00025686 Iteration 1 RMS(Cart)= 0.00003535 RMS(Int)= 0.00002410 Iteration 2 RMS(Cart)= 0.00001455 RMS(Int)= 0.00002686 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00002934 Iteration 4 RMS(Cart)= 0.00000247 RMS(Int)= 0.00003053 Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.00003105 Iteration 6 RMS(Cart)= 0.00000042 RMS(Int)= 0.00003126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76847 -0.00126 0.00000 -0.00139 -0.00139 2.76707 R2 2.07252 -0.00003 0.00000 -0.00004 -0.00004 2.07248 R3 2.05654 -0.00035 0.00000 -0.00057 -0.00057 2.05598 R4 2.06236 0.00006 0.00000 -0.00075 -0.00075 2.06161 R5 2.61902 -0.00183 0.00000 -0.00757 -0.00757 2.61145 R6 2.76261 -0.00073 0.00000 -0.00214 -0.00214 2.76047 R7 2.28626 0.00003 0.00000 0.00197 0.00197 2.28823 R8 2.09216 -0.00040 0.00000 -0.00120 -0.00120 2.09096 R9 2.07510 -0.00006 0.00000 -0.00002 -0.00002 2.07508 R10 2.06235 0.00010 0.00000 -0.00012 -0.00012 2.06223 R11 2.05901 -0.00021 0.00000 -0.00016 -0.00016 2.05885 A1 1.93280 -0.00009 0.00000 -0.00301 -0.00301 1.92979 A2 1.90427 -0.00062 0.00000 -0.00026 -0.00026 1.90400 A3 1.92181 0.00016 0.00000 0.00064 0.00064 1.92245 A4 1.91184 0.00021 0.00000 -0.00071 -0.00072 1.91112 A5 1.89667 0.00004 0.00000 0.00112 0.00112 1.89779 A6 1.89608 0.00031 0.00000 0.00232 0.00232 1.89840 A7 2.03446 0.00045 0.00000 0.01360 0.01360 2.04806 A8 1.99333 0.00005 0.00000 -0.01705 -0.01733 1.97600 A9 2.01816 0.00176 0.00000 0.01954 0.01955 2.03771 A10 2.18526 -0.00053 0.00000 -0.00204 -0.00300 2.18227 A11 1.97832 -0.00003 0.00000 -0.00628 -0.00724 1.97108 A12 2.11658 0.00099 0.00000 0.00246 0.00149 2.11807 A13 1.96469 -0.00018 0.00000 -0.00218 -0.00218 1.96251 A14 1.90369 0.00059 0.00000 0.00204 0.00204 1.90572 A15 1.92016 -0.00048 0.00000 -0.00099 -0.00099 1.91917 A16 1.88889 -0.00013 0.00000 -0.00065 -0.00065 1.88823 A17 1.90252 0.00019 0.00000 0.00108 0.00108 1.90359 A18 1.88187 0.00002 0.00000 0.00083 0.00083 1.88270 D1 -1.47567 -0.00173 0.00000 -0.04469 -0.04460 -1.52028 D2 0.95095 0.00186 0.00000 -0.01642 -0.01650 0.93445 D3 0.62993 -0.00193 0.00000 -0.04762 -0.04754 0.58240 D4 3.05655 0.00166 0.00000 -0.01935 -0.01943 3.03712 D5 2.70940 -0.00183 0.00000 -0.04456 -0.04448 2.66492 D6 -1.14717 0.00176 0.00000 -0.01629 -0.01638 -1.16354 D7 -0.83776 0.01086 0.00000 0.00000 0.00000 -0.83776 D8 2.38687 0.00477 0.00000 0.08009 0.08017 2.46704 D9 3.02892 0.00792 0.00000 -0.01375 -0.01404 3.01488 D10 -0.02963 0.00183 0.00000 0.06634 0.06612 0.03649 D11 -0.90840 -0.00161 0.00000 -0.00988 -0.00981 -0.91820 D12 1.18839 -0.00148 0.00000 -0.01071 -0.01064 1.17775 D13 -3.03398 -0.00138 0.00000 -0.00906 -0.00899 -3.04297 D14 1.52511 0.00140 0.00000 0.01580 0.01573 1.54084 D15 -2.66129 0.00153 0.00000 0.01497 0.01490 -2.64640 D16 -0.60048 0.00163 0.00000 0.01662 0.01654 -0.58393 Item Value Threshold Converged? Maximum Force 0.003491 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.089852 0.001800 NO RMS Displacement 0.029696 0.001200 NO Predicted change in Energy=-3.681342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270387 -0.572443 0.136816 2 7 0 -0.043139 -0.289429 1.555392 3 6 0 1.257115 -0.042748 1.953116 4 8 0 2.215371 -0.720852 1.656212 5 1 0 -0.414855 0.359120 -0.423617 6 1 0 0.589697 -1.106378 -0.261755 7 1 0 -1.157573 -1.195612 0.015380 8 1 0 1.330568 0.755036 2.716309 9 6 0 -1.082474 0.547820 2.149248 10 1 0 -1.254661 1.470147 1.578763 11 1 0 -2.018649 -0.011983 2.182399 12 1 0 -0.811697 0.807322 3.172158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464273 0.000000 3 C 2.431622 1.381918 0.000000 4 O 2.917119 2.301555 1.210880 0.000000 5 H 1.096707 2.115482 2.933571 3.522800 0.000000 6 H 1.087975 2.090432 2.546057 2.543628 1.784099 7 H 1.090956 2.105889 3.303730 3.780804 1.778073 8 H 3.313463 2.079833 1.106490 2.021121 3.614192 9 C 2.442203 1.460777 2.420934 3.567688 2.664762 10 H 2.687038 2.136455 2.956013 4.104582 2.439093 11 H 2.748625 2.091113 3.283923 4.325078 3.082400 12 H 3.377879 2.099399 2.547286 3.714370 3.645266 6 7 8 9 10 6 H 0.000000 7 H 1.771361 0.000000 8 H 3.589236 4.158232 0.000000 9 C 3.368302 2.756554 2.487422 0.000000 10 H 3.664374 3.091903 2.913555 1.098083 0.000000 11 H 3.738322 2.615033 3.477159 1.091285 1.773348 12 H 4.173477 3.754547 2.190852 1.089499 1.781702 11 12 11 H 0.000000 12 H 1.762844 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8775982 4.1427686 2.9772022 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1524089742 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.07D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.008107 0.001179 -0.004532 Rot= 0.999998 0.000983 -0.000156 0.001489 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.584120124 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001474862 -0.009523808 0.002205119 2 7 -0.000688853 0.019039030 -0.008510205 3 6 -0.002865663 -0.016869841 0.017069413 4 8 0.002066538 0.007870109 -0.010816279 5 1 -0.000067610 -0.000151492 0.000065196 6 1 0.000066662 -0.000066384 0.000209547 7 1 -0.000270544 -0.000134690 -0.000178914 8 1 0.000083557 -0.000006329 0.000045039 9 6 0.000182113 -0.000080507 -0.000308495 10 1 0.000048114 -0.000132549 0.000137265 11 1 -0.000072904 -0.000097040 0.000069663 12 1 0.000043728 0.000153500 0.000012649 ------------------------------------------------------------------- Cartesian Forces: Max 0.019039030 RMS 0.006011398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014930064 RMS 0.002907230 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.73D-04 DEPred=-3.68D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D+00 4.2644D-01 Trust test= 1.01D+00 RLast= 1.42D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00399 0.01358 0.04632 0.06162 Eigenvalues --- 0.06425 0.06602 0.07143 0.12550 0.13250 Eigenvalues --- 0.14513 0.15072 0.17036 0.17322 0.18110 Eigenvalues --- 0.19067 0.20592 0.23875 0.31481 0.32195 Eigenvalues --- 0.33180 0.33507 0.33997 0.34359 0.35016 Eigenvalues --- 0.35621 0.38044 0.40011 0.868761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59188122D-05 EMin= 1.94166363D-03 Quartic linear search produced a step of 0.01286. Iteration 1 RMS(Cart)= 0.01275282 RMS(Int)= 0.00012506 Iteration 2 RMS(Cart)= 0.00013071 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000441 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76707 -0.00051 -0.00002 -0.00212 -0.00214 2.76494 R2 2.07248 -0.00015 -0.00000 -0.00042 -0.00042 2.07205 R3 2.05598 0.00001 -0.00001 0.00009 0.00009 2.05606 R4 2.06161 0.00032 -0.00001 0.00112 0.00111 2.06272 R5 2.61145 -0.00047 -0.00010 -0.00191 -0.00201 2.60944 R6 2.76047 -0.00027 -0.00003 -0.00120 -0.00123 2.75924 R7 2.28823 -0.00012 0.00003 0.00013 0.00015 2.28838 R8 2.09096 0.00003 -0.00002 0.00033 0.00031 2.09128 R9 2.07508 -0.00019 -0.00000 -0.00060 -0.00060 2.07448 R10 2.06223 0.00011 -0.00000 0.00031 0.00031 2.06254 R11 2.05885 0.00006 -0.00000 0.00042 0.00041 2.05927 A1 1.92979 0.00007 -0.00004 0.00009 0.00005 1.92984 A2 1.90400 -0.00035 -0.00000 -0.00163 -0.00163 1.90237 A3 1.92245 0.00024 0.00001 0.00249 0.00250 1.92494 A4 1.91112 0.00015 -0.00001 0.00080 0.00079 1.91190 A5 1.89779 -0.00013 0.00001 -0.00111 -0.00109 1.89669 A6 1.89840 0.00003 0.00003 -0.00064 -0.00061 1.89778 A7 2.04806 -0.00069 0.00017 0.00158 0.00174 2.04980 A8 1.97600 0.00379 -0.00022 0.00162 0.00138 1.97738 A9 2.03771 -0.00089 0.00025 0.00132 0.00156 2.03927 A10 2.18227 0.00112 -0.00004 0.00247 0.00242 2.18468 A11 1.97108 0.00044 -0.00009 -0.00069 -0.00079 1.97028 A12 2.11807 0.00027 0.00002 -0.00185 -0.00184 2.11623 A13 1.96251 0.00001 -0.00003 -0.00042 -0.00044 1.96207 A14 1.90572 -0.00000 0.00003 0.00076 0.00079 1.90652 A15 1.91917 0.00004 -0.00001 0.00009 0.00008 1.91925 A16 1.88823 0.00004 -0.00001 0.00051 0.00050 1.88873 A17 1.90359 -0.00010 0.00001 -0.00154 -0.00152 1.90207 A18 1.88270 0.00001 0.00001 0.00065 0.00066 1.88336 D1 -1.52028 -0.00129 -0.00057 -0.00958 -0.01015 -1.53043 D2 0.93445 0.00134 -0.00021 -0.00308 -0.00329 0.93116 D3 0.58240 -0.00128 -0.00061 -0.00958 -0.01019 0.57220 D4 3.03712 0.00134 -0.00025 -0.00308 -0.00333 3.03379 D5 2.66492 -0.00132 -0.00057 -0.00987 -0.01044 2.65448 D6 -1.16354 0.00130 -0.00021 -0.00337 -0.00358 -1.16712 D7 -0.83776 0.01493 0.00000 0.00000 0.00000 -0.83776 D8 2.46704 0.00232 0.00103 0.00067 0.00170 2.46874 D9 3.01488 0.01038 -0.00018 -0.00686 -0.00704 3.00784 D10 0.03649 -0.00223 0.00085 -0.00619 -0.00534 0.03115 D11 -0.91820 -0.00133 -0.00013 0.02281 0.02269 -0.89551 D12 1.17775 -0.00127 -0.00014 0.02370 0.02357 1.20132 D13 -3.04297 -0.00124 -0.00012 0.02500 0.02488 -3.01809 D14 1.54084 0.00135 0.00020 0.02938 0.02959 1.57042 D15 -2.64640 0.00140 0.00019 0.03027 0.03046 -2.61593 D16 -0.58393 0.00144 0.00021 0.03157 0.03178 -0.55215 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.039180 0.001800 NO RMS Displacement 0.012757 0.001200 NO Predicted change in Energy=-7.351874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269502 -0.568214 0.134698 2 7 0 -0.043742 -0.287160 1.552733 3 6 0 1.255362 -0.048223 1.955229 4 8 0 2.212694 -0.729862 1.663154 5 1 0 -0.417471 0.363596 -0.423971 6 1 0 0.593533 -1.098001 -0.263154 7 1 0 -1.154192 -1.195154 0.009227 8 1 0 1.329386 0.747793 2.720452 9 6 0 -1.082701 0.548134 2.148402 10 1 0 -1.270967 1.460222 1.567244 11 1 0 -2.013195 -0.019713 2.203132 12 1 0 -0.799890 0.826582 3.163276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463142 0.000000 3 C 2.431036 1.380856 0.000000 4 O 2.919522 2.302103 1.210960 0.000000 5 H 1.096483 2.114360 2.937440 3.531219 0.000000 6 H 1.088022 2.088308 2.541904 2.543201 1.784449 7 H 1.091545 2.107122 3.302775 3.779933 1.777672 8 H 3.312770 2.078503 1.106656 2.020292 3.617528 9 C 2.441829 1.460128 2.420640 3.567684 2.663398 10 H 2.677624 2.135330 2.967874 4.116013 2.428164 11 H 2.760387 2.091242 3.278068 4.319031 3.097569 12 H 3.376248 2.099054 2.539433 3.707903 3.637161 6 7 8 9 10 6 H 0.000000 7 H 1.771488 0.000000 8 H 3.584738 4.158599 0.000000 9 C 3.366768 2.760477 2.487021 0.000000 10 H 3.656669 3.080921 2.932453 1.097767 0.000000 11 H 3.747040 2.633015 3.468362 1.091450 1.773545 12 H 4.169661 3.763106 2.176262 1.089718 1.780655 11 12 11 H 0.000000 12 H 1.763576 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8810371 4.1418669 2.9766446 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1789427648 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.08D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.004913 0.001898 0.000499 Rot= 0.999999 -0.000528 0.000973 0.001242 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.584127251 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001282701 -0.010066018 0.001727019 2 7 -0.000920983 0.018944720 -0.008403783 3 6 -0.002293039 -0.016461158 0.017804987 4 8 0.001943107 0.007725117 -0.011167633 5 1 -0.000009452 -0.000030550 0.000010939 6 1 0.000017501 -0.000068166 0.000047191 7 1 -0.000026921 0.000027362 0.000004924 8 1 0.000039681 -0.000009285 -0.000024273 9 6 0.000041478 -0.000006033 -0.000021326 10 1 0.000049384 -0.000037023 0.000002092 11 1 -0.000081442 -0.000010554 0.000063800 12 1 -0.000042014 -0.000008411 -0.000043938 ------------------------------------------------------------------- Cartesian Forces: Max 0.018944720 RMS 0.006050193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015066085 RMS 0.002929502 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 53 out of 61 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 DE= -7.13D-06 DEPred=-7.35D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-02 DXNew= 5.0454D+00 2.1169D-01 Trust test= 9.69D-01 RLast= 7.06D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00199 0.00392 0.01372 0.04605 0.06159 Eigenvalues --- 0.06419 0.06582 0.07142 0.12615 0.13250 Eigenvalues --- 0.14481 0.15012 0.16713 0.17359 0.17963 Eigenvalues --- 0.19317 0.20558 0.24586 0.31061 0.32199 Eigenvalues --- 0.33176 0.33600 0.33992 0.34414 0.35006 Eigenvalues --- 0.35670 0.38052 0.40528 0.867321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.25952263D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95112 0.04888 Iteration 1 RMS(Cart)= 0.00355610 RMS(Int)= 0.00001029 Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76494 0.00002 0.00010 -0.00005 0.00005 2.76499 R2 2.07205 -0.00003 0.00002 -0.00010 -0.00008 2.07197 R3 2.05606 0.00003 -0.00000 0.00008 0.00008 2.05614 R4 2.06272 0.00001 -0.00005 0.00011 0.00005 2.06277 R5 2.60944 0.00012 0.00010 0.00056 0.00066 2.61010 R6 2.75924 -0.00001 0.00006 0.00009 0.00015 2.75939 R7 2.28838 -0.00012 -0.00001 -0.00026 -0.00026 2.28812 R8 2.09128 -0.00002 -0.00002 -0.00015 -0.00017 2.09111 R9 2.07448 -0.00004 0.00003 -0.00013 -0.00010 2.07438 R10 2.06254 0.00008 -0.00002 0.00017 0.00015 2.06270 R11 2.05927 -0.00005 -0.00002 -0.00011 -0.00013 2.05913 A1 1.92984 0.00003 -0.00000 0.00059 0.00058 1.93043 A2 1.90237 -0.00006 0.00008 -0.00058 -0.00050 1.90188 A3 1.92494 -0.00002 -0.00012 -0.00033 -0.00045 1.92449 A4 1.91190 0.00005 -0.00004 0.00061 0.00057 1.91247 A5 1.89669 -0.00002 0.00005 -0.00013 -0.00008 1.89662 A6 1.89778 0.00002 0.00003 -0.00016 -0.00013 1.89766 A7 2.04980 -0.00079 -0.00009 -0.00007 -0.00016 2.04965 A8 1.97738 0.00381 -0.00007 -0.00068 -0.00075 1.97663 A9 2.03927 -0.00083 -0.00008 -0.00031 -0.00038 2.03889 A10 2.18468 0.00055 -0.00012 -0.00028 -0.00040 2.18428 A11 1.97028 0.00069 0.00004 0.00038 0.00042 1.97070 A12 2.11623 0.00062 0.00009 0.00000 0.00009 2.11632 A13 1.96207 -0.00008 0.00002 -0.00036 -0.00034 1.96173 A14 1.90652 0.00009 -0.00004 0.00038 0.00034 1.90686 A15 1.91925 0.00003 -0.00000 0.00026 0.00025 1.91950 A16 1.88873 0.00001 -0.00002 0.00019 0.00017 1.88890 A17 1.90207 0.00000 0.00007 -0.00031 -0.00024 1.90183 A18 1.88336 -0.00006 -0.00003 -0.00015 -0.00018 1.88317 D1 -1.53043 -0.00133 0.00050 0.00774 0.00824 -1.52219 D2 0.93116 0.00135 0.00016 0.00619 0.00635 0.93751 D3 0.57220 -0.00129 0.00050 0.00849 0.00899 0.58119 D4 3.03379 0.00139 0.00016 0.00694 0.00710 3.04089 D5 2.65448 -0.00132 0.00051 0.00774 0.00825 2.66273 D6 -1.16712 0.00136 0.00017 0.00619 0.00636 -1.16076 D7 -0.83776 0.01507 -0.00000 0.00000 -0.00000 -0.83776 D8 2.46874 0.00231 -0.00008 -0.00067 -0.00076 2.46798 D9 3.00784 0.01050 0.00034 0.00176 0.00210 3.00993 D10 0.03115 -0.00225 0.00026 0.00108 0.00134 0.03249 D11 -0.89551 -0.00135 -0.00111 0.00261 0.00150 -0.89402 D12 1.20132 -0.00132 -0.00115 0.00287 0.00172 1.20304 D13 -3.01809 -0.00132 -0.00122 0.00307 0.00186 -3.01623 D14 1.57042 0.00132 -0.00145 0.00116 -0.00029 1.57014 D15 -2.61593 0.00134 -0.00149 0.00143 -0.00006 -2.61600 D16 -0.55215 0.00135 -0.00155 0.00163 0.00007 -0.55208 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.012160 0.001800 NO RMS Displacement 0.003556 0.001200 NO Predicted change in Energy=-9.148312D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269348 -0.567854 0.134744 2 7 0 -0.043511 -0.288032 1.553038 3 6 0 1.255711 -0.047101 1.955166 4 8 0 2.213732 -0.726856 1.661538 5 1 0 -0.411036 0.364414 -0.424705 6 1 0 0.590827 -1.103624 -0.261401 7 1 0 -1.157807 -1.189391 0.008796 8 1 0 1.329236 0.748580 2.720656 9 6 0 -1.083043 0.546784 2.148568 10 1 0 -1.271970 1.458231 1.566720 11 1 0 -2.013230 -0.021628 2.204272 12 1 0 -0.800246 0.826477 3.163028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463169 0.000000 3 C 2.431240 1.381206 0.000000 4 O 2.919258 2.302061 1.210821 0.000000 5 H 1.096440 2.114764 2.934481 3.526001 0.000000 6 H 1.088064 2.088005 2.543911 2.544301 1.784807 7 H 1.091573 2.106843 3.304278 3.783222 1.777611 8 H 3.312916 2.079021 1.106566 2.020143 3.615166 9 C 2.441312 1.460206 2.420718 3.567644 2.665818 10 H 2.675972 2.135119 2.967505 4.115059 2.429695 11 H 2.760875 2.091619 3.278517 4.319619 3.102833 12 H 3.375873 2.099249 2.539494 3.708286 3.638243 6 7 8 9 10 6 H 0.000000 7 H 1.771464 0.000000 8 H 3.587279 4.158762 0.000000 9 C 3.366548 2.756541 2.487387 0.000000 10 H 3.657205 3.074096 2.932822 1.097714 0.000000 11 H 3.745847 2.629740 3.468710 1.091532 1.773674 12 H 4.169784 3.760419 2.176340 1.089647 1.780403 11 12 11 H 0.000000 12 H 1.763469 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8829288 4.1416774 2.9768478 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1787914872 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.08D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000791 0.000666 -0.000150 Rot= 1.000000 -0.000077 -0.000171 -0.000433 Ang= -0.05 deg. 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) = -248.584128324 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001372347 -0.010228569 0.001765032 2 7 -0.000947232 0.019067083 -0.008239577 3 6 -0.002497738 -0.016485317 0.017568454 4 8 0.002061319 0.007632808 -0.011130236 5 1 0.000014013 -0.000001795 0.000004480 6 1 -0.000004543 0.000001518 -0.000028758 7 1 0.000004197 0.000035858 0.000026130 8 1 -0.000004150 0.000012603 0.000016642 9 6 0.000019431 -0.000018426 -0.000013214 10 1 0.000011339 -0.000007474 -0.000005774 11 1 -0.000023185 0.000002232 0.000030398 12 1 -0.000005798 -0.000010520 0.000006424 ------------------------------------------------------------------- Cartesian Forces: Max 0.019067083 RMS 0.006043858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015032138 RMS 0.002922297 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 53 out of 61 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= -1.07D-06 DEPred=-9.15D-07 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D+00 5.7457D-02 Trust test= 1.17D+00 RLast= 1.92D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00196 0.00268 0.01410 0.04656 0.06163 Eigenvalues --- 0.06397 0.06700 0.07153 0.12596 0.13250 Eigenvalues --- 0.14405 0.15170 0.17286 0.17487 0.17828 Eigenvalues --- 0.19628 0.21082 0.25320 0.31660 0.32241 Eigenvalues --- 0.33335 0.33483 0.34010 0.34401 0.35183 Eigenvalues --- 0.35710 0.38039 0.41693 0.874041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.09666603D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48258 -0.44314 -0.03944 Iteration 1 RMS(Cart)= 0.00181508 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76499 0.00002 -0.00006 0.00019 0.00013 2.76512 R2 2.07197 -0.00001 -0.00006 0.00004 -0.00002 2.07195 R3 2.05614 0.00001 0.00004 -0.00005 -0.00000 2.05614 R4 2.06277 -0.00003 0.00007 -0.00016 -0.00009 2.06269 R5 2.61010 -0.00008 0.00024 -0.00043 -0.00019 2.60991 R6 2.75939 -0.00001 0.00002 -0.00011 -0.00009 2.75930 R7 2.28812 0.00004 -0.00012 0.00017 0.00005 2.28817 R8 2.09111 0.00002 -0.00007 0.00013 0.00006 2.09117 R9 2.07438 -0.00001 -0.00007 0.00005 -0.00002 2.07435 R10 2.06270 0.00002 0.00009 -0.00003 0.00006 2.06276 R11 2.05913 0.00000 -0.00005 0.00006 0.00001 2.05915 A1 1.93043 -0.00001 0.00028 -0.00027 0.00001 1.93044 A2 1.90188 0.00005 -0.00030 0.00056 0.00025 1.90213 A3 1.92449 -0.00004 -0.00012 -0.00026 -0.00038 1.92411 A4 1.91247 -0.00002 0.00031 -0.00032 -0.00001 1.91246 A5 1.89662 0.00001 -0.00008 0.00003 -0.00005 1.89657 A6 1.89766 0.00001 -0.00009 0.00027 0.00018 1.89784 A7 2.04965 -0.00086 -0.00001 -0.00011 -0.00012 2.04953 A8 1.97663 0.00389 -0.00031 0.00041 0.00010 1.97673 A9 2.03889 -0.00083 -0.00012 0.00014 0.00002 2.03891 A10 2.18428 0.00062 -0.00010 0.00015 0.00005 2.18433 A11 1.97070 0.00060 0.00017 -0.00015 0.00002 1.97072 A12 2.11632 0.00062 -0.00003 -0.00002 -0.00005 2.11626 A13 1.96173 -0.00002 -0.00018 0.00011 -0.00007 1.96165 A14 1.90686 0.00004 0.00020 0.00004 0.00023 1.90709 A15 1.91950 -0.00001 0.00013 -0.00018 -0.00006 1.91945 A16 1.88890 0.00000 0.00010 0.00002 0.00012 1.88902 A17 1.90183 0.00001 -0.00017 0.00015 -0.00003 1.90180 A18 1.88317 -0.00002 -0.00006 -0.00014 -0.00020 1.88298 D1 -1.52219 -0.00134 0.00358 -0.00018 0.00340 -1.51879 D2 0.93751 0.00135 0.00293 0.00048 0.00341 0.94092 D3 0.58119 -0.00134 0.00394 -0.00039 0.00355 0.58474 D4 3.04089 0.00135 0.00329 0.00027 0.00356 3.04445 D5 2.66273 -0.00132 0.00357 0.00012 0.00370 2.66643 D6 -1.16076 0.00137 0.00293 0.00078 0.00371 -1.15705 D7 -0.83776 0.01503 -0.00000 0.00000 -0.00000 -0.83776 D8 2.46798 0.00235 -0.00030 0.00021 -0.00009 2.46790 D9 3.00993 0.01042 0.00073 -0.00077 -0.00005 3.00989 D10 0.03249 -0.00226 0.00044 -0.00057 -0.00013 0.03236 D11 -0.89402 -0.00133 0.00162 -0.00035 0.00127 -0.89275 D12 1.20304 -0.00131 0.00176 -0.00023 0.00153 1.20456 D13 -3.01623 -0.00132 0.00188 -0.00049 0.00139 -3.01484 D14 1.57014 0.00132 0.00103 0.00020 0.00122 1.57136 D15 -2.61600 0.00133 0.00117 0.00032 0.00148 -2.61451 D16 -0.55208 0.00132 0.00129 0.00006 0.00135 -0.55073 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006448 0.001800 NO RMS Displacement 0.001815 0.001200 NO Predicted change in Energy=-1.575854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269043 -0.567674 0.134545 2 7 0 -0.043420 -0.288028 1.552978 3 6 0 1.255631 -0.046698 1.955077 4 8 0 2.213953 -0.726016 1.661316 5 1 0 -0.407624 0.364802 -0.425316 6 1 0 0.589678 -1.106204 -0.261007 7 1 0 -1.159398 -1.186403 0.008550 8 1 0 1.328913 0.748954 2.720665 9 6 0 -1.083237 0.546210 2.148707 10 1 0 -1.273353 1.457074 1.566360 11 1 0 -2.012944 -0.022909 2.205811 12 1 0 -0.799840 0.826892 3.162734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463237 0.000000 3 C 2.431129 1.381107 0.000000 4 O 2.919139 2.302021 1.210847 0.000000 5 H 1.096430 2.114824 2.932920 3.523717 0.000000 6 H 1.088062 2.088245 2.545010 2.545219 1.784788 7 H 1.091527 2.106596 3.304582 3.784586 1.777537 8 H 3.312853 2.078971 1.106597 2.020162 3.613908 9 C 2.441413 1.460160 2.420607 3.567572 2.667388 10 H 2.675507 2.135017 2.967860 4.115362 2.430909 11 H 2.761902 2.091771 3.278265 4.319432 3.106477 12 H 3.375869 2.099175 2.539007 3.707928 3.638882 6 7 8 9 10 6 H 0.000000 7 H 1.771541 0.000000 8 H 3.588656 4.158469 0.000000 9 C 3.366874 2.754636 2.487309 0.000000 10 H 3.657944 3.070461 2.933538 1.097701 0.000000 11 H 3.745980 2.628730 3.468264 1.091564 1.773765 12 H 4.170087 3.759191 2.175566 1.089655 1.780381 11 12 11 H 0.000000 12 H 1.763373 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8825650 4.1419493 2.9769592 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1802459699 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.08D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000061 0.000357 -0.000079 Rot= 1.000000 -0.000043 -0.000014 -0.000129 Ang= -0.02 deg. 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) = -248.584128504 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001345809 -0.010199095 0.001806416 2 7 -0.000978263 0.019012067 -0.008281915 3 6 -0.002402814 -0.016477404 0.017593335 4 8 0.002034758 0.007645206 -0.011124532 5 1 0.000010547 0.000005140 -0.000002951 6 1 -0.000001725 0.000010116 -0.000012890 7 1 0.000001447 0.000007886 0.000009523 8 1 -0.000002647 -0.000000444 0.000008685 9 6 -0.000002062 -0.000002108 0.000001927 10 1 -0.000000286 -0.000001673 -0.000003583 11 1 -0.000004890 0.000004648 0.000004351 12 1 0.000000127 -0.000004338 0.000001635 ------------------------------------------------------------------- Cartesian Forces: Max 0.019012067 RMS 0.006039801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015022507 RMS 0.002920349 Search for a local minimum. Step number 5 out of a maximum of 55 on scan point 53 out of 61 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 5 DE= -1.80D-07 DEPred=-1.58D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.37D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00195 0.00251 0.01411 0.04630 0.06162 Eigenvalues --- 0.06389 0.06747 0.07119 0.12641 0.13243 Eigenvalues --- 0.14400 0.15202 0.17262 0.17517 0.17705 Eigenvalues --- 0.19127 0.20960 0.25355 0.31603 0.32277 Eigenvalues --- 0.33300 0.33504 0.34011 0.34381 0.35188 Eigenvalues --- 0.35694 0.38227 0.41401 0.874111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.93227626D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23034 -0.26507 0.03131 0.00342 Iteration 1 RMS(Cart)= 0.00029978 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76512 -0.00001 0.00004 -0.00006 -0.00002 2.76509 R2 2.07195 0.00000 0.00000 0.00002 0.00002 2.07197 R3 2.05614 -0.00000 -0.00000 -0.00001 -0.00001 2.05613 R4 2.06269 -0.00001 -0.00003 0.00000 -0.00002 2.06266 R5 2.60991 -0.00001 -0.00006 0.00005 -0.00001 2.60990 R6 2.75930 0.00000 -0.00002 0.00001 -0.00001 2.75929 R7 2.28817 0.00002 0.00002 0.00001 0.00002 2.28819 R8 2.09117 0.00001 0.00002 -0.00000 0.00002 2.09118 R9 2.07435 0.00000 -0.00000 -0.00000 -0.00000 2.07435 R10 2.06276 0.00000 0.00001 0.00000 0.00001 2.06277 R11 2.05915 0.00000 0.00001 -0.00001 0.00000 2.05915 A1 1.93044 -0.00001 -0.00002 -0.00001 -0.00003 1.93041 A2 1.90213 0.00002 0.00008 0.00004 0.00012 1.90225 A3 1.92411 -0.00001 -0.00008 0.00001 -0.00008 1.92403 A4 1.91246 -0.00001 -0.00003 -0.00011 -0.00014 1.91232 A5 1.89657 0.00001 -0.00000 0.00003 0.00003 1.89660 A6 1.89784 0.00000 0.00005 0.00005 0.00009 1.89793 A7 2.04953 -0.00084 -0.00003 -0.00003 -0.00006 2.04947 A8 1.97673 0.00386 0.00004 0.00001 0.00005 1.97678 A9 2.03891 -0.00082 0.00001 0.00003 0.00004 2.03895 A10 2.18433 0.00061 0.00002 -0.00002 -0.00000 2.18433 A11 1.97072 0.00061 -0.00001 -0.00000 -0.00001 1.97071 A12 2.11626 0.00062 -0.00001 -0.00000 -0.00001 2.11625 A13 1.96165 -0.00000 -0.00000 -0.00002 -0.00002 1.96163 A14 1.90709 0.00001 0.00004 0.00003 0.00007 1.90716 A15 1.91945 -0.00000 -0.00002 -0.00001 -0.00004 1.91941 A16 1.88902 -0.00000 0.00002 -0.00003 -0.00001 1.88900 A17 1.90180 0.00000 0.00001 0.00003 0.00003 1.90184 A18 1.88298 -0.00000 -0.00004 0.00001 -0.00004 1.88294 D1 -1.51879 -0.00134 0.00053 0.00004 0.00058 -1.51822 D2 0.94092 0.00135 0.00058 0.00006 0.00064 0.94155 D3 0.58474 -0.00135 0.00054 -0.00008 0.00046 0.58520 D4 3.04445 0.00134 0.00059 -0.00006 0.00052 3.04498 D5 2.66643 -0.00134 0.00060 0.00001 0.00061 2.66703 D6 -1.15705 0.00135 0.00065 0.00002 0.00067 -1.15638 D7 -0.83776 0.01502 -0.00000 0.00000 0.00000 -0.83776 D8 2.46790 0.00235 0.00000 0.00014 0.00014 2.46804 D9 3.00989 0.01043 -0.00006 0.00001 -0.00006 3.00982 D10 0.03236 -0.00225 -0.00006 0.00014 0.00008 0.03243 D11 -0.89275 -0.00132 0.00016 0.00002 0.00019 -0.89256 D12 1.20456 -0.00132 0.00021 -0.00001 0.00020 1.20477 D13 -3.01484 -0.00132 0.00017 0.00001 0.00018 -3.01466 D14 1.57136 0.00132 0.00019 0.00001 0.00020 1.57157 D15 -2.61451 0.00132 0.00024 -0.00002 0.00022 -2.61429 D16 -0.55073 0.00132 0.00020 0.00000 0.00020 -0.55053 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001166 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-9.958893D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4632 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3811 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4602 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2108 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1066 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0977 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.606 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.984 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.2431 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.5759 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.6656 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.7381 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.4295 -DE/DX = -0.0008 ! ! A8 A(1,2,9) 113.2585 -DE/DX = 0.0039 ! ! A9 A(3,2,9) 116.8207 -DE/DX = -0.0008 ! ! A10 A(2,3,4) 125.1528 -DE/DX = 0.0006 ! ! A11 A(2,3,8) 112.914 -DE/DX = 0.0006 ! ! A12 A(4,3,8) 121.253 -DE/DX = 0.0006 ! ! A13 A(2,9,10) 112.3944 -DE/DX = 0.0 ! ! A14 A(2,9,11) 109.2684 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.9763 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2327 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.9652 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8865 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -87.0205 -DE/DX = -0.0013 ! ! D2 D(5,1,2,9) 53.9107 -DE/DX = 0.0013 ! ! D3 D(6,1,2,3) 33.5031 -DE/DX = -0.0013 ! ! D4 D(6,1,2,9) 174.4342 -DE/DX = 0.0013 ! ! D5 D(7,1,2,3) 152.7749 -DE/DX = -0.0013 ! ! D6 D(7,1,2,9) -66.294 -DE/DX = 0.0014 ! ! D7 D(1,2,3,4) -47.9999 -DE/DX = 0.015 ! ! D8 D(1,2,3,8) 141.4 -DE/DX = 0.0023 ! ! D9 D(9,2,3,4) 172.4539 -DE/DX = 0.0104 ! ! D10 D(9,2,3,8) 1.8538 -DE/DX = -0.0022 ! ! D11 D(1,2,9,10) -51.1508 -DE/DX = -0.0013 ! ! D12 D(1,2,9,11) 69.0163 -DE/DX = -0.0013 ! ! D13 D(1,2,9,12) -172.7376 -DE/DX = -0.0013 ! ! D14 D(3,2,9,10) 90.0324 -DE/DX = 0.0013 ! ! D15 D(3,2,9,11) -149.8005 -DE/DX = 0.0013 ! ! D16 D(3,2,9,12) -31.5545 -DE/DX = 0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01463067 RMS(Int)= 0.01002350 Iteration 2 RMS(Cart)= 0.00026696 RMS(Int)= 0.01002052 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.01002052 Iteration 1 RMS(Cart)= 0.00600595 RMS(Int)= 0.00413107 Iteration 2 RMS(Cart)= 0.00247263 RMS(Int)= 0.00460465 Iteration 3 RMS(Cart)= 0.00101920 RMS(Int)= 0.00503164 Iteration 4 RMS(Cart)= 0.00042036 RMS(Int)= 0.00523685 Iteration 5 RMS(Cart)= 0.00017341 RMS(Int)= 0.00532576 Iteration 6 RMS(Cart)= 0.00007155 RMS(Int)= 0.00536312 Iteration 7 RMS(Cart)= 0.00002952 RMS(Int)= 0.00537865 Iteration 8 RMS(Cart)= 0.00001218 RMS(Int)= 0.00538507 Iteration 9 RMS(Cart)= 0.00000503 RMS(Int)= 0.00538773 Iteration 10 RMS(Cart)= 0.00000207 RMS(Int)= 0.00538882 Iteration 11 RMS(Cart)= 0.00000086 RMS(Int)= 0.00538928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261043 -0.576710 0.131713 2 7 0 -0.055892 -0.282262 1.550263 3 6 0 1.242260 -0.057356 1.964612 4 8 0 2.210246 -0.693565 1.611329 5 1 0 -0.383791 0.350216 -0.440960 6 1 0 0.599827 -1.125918 -0.244021 7 1 0 -1.153885 -1.190354 -0.001268 8 1 0 1.321692 0.735741 2.732252 9 6 0 -1.087485 0.554046 2.157275 10 1 0 -1.271930 1.472254 1.584708 11 1 0 -2.021544 -0.008231 2.211200 12 1 0 -0.799141 0.822140 3.173319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463239 0.000000 3 C 2.426760 1.381111 0.000000 4 O 2.882740 2.303971 1.211020 0.000000 5 H 1.096454 2.114832 2.932052 3.468487 0.000000 6 H 1.088073 2.088343 2.536258 2.494535 1.784729 7 H 1.091517 2.106530 3.299982 3.763596 1.777562 8 H 3.315174 2.081145 1.106608 2.022106 3.623061 9 C 2.462624 1.460157 2.416328 3.567859 2.699547 10 H 2.707644 2.135008 2.967353 4.100858 2.480139 11 H 2.783307 2.091821 3.273474 4.328692 3.137622 12 H 3.390825 2.099151 2.530178 3.713971 3.668548 6 7 8 9 10 6 H 0.000000 7 H 1.771606 0.000000 8 H 3.584001 4.160583 0.000000 9 C 3.381645 2.776085 2.483494 0.000000 10 H 3.687576 3.101408 2.930219 1.097706 0.000000 11 H 3.761505 2.654291 3.464421 1.091572 1.773767 12 H 4.174956 3.775444 2.167934 1.089662 1.780411 11 12 11 H 0.000000 12 H 1.763365 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8221491 4.1772758 2.9813865 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.2377790811 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.18D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.027051 0.009914 -0.009099 Rot= 0.999990 -0.000720 -0.003267 -0.002890 Ang= -0.51 deg. 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) = -248.586333563 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852570 -0.008808561 0.002579826 2 7 0.003686718 0.017437814 -0.004068474 3 6 -0.001453094 -0.010609630 0.008299139 4 8 0.000871849 0.005344685 -0.007229259 5 1 0.000031533 0.000016021 0.000069209 6 1 -0.000004351 0.000353262 0.000419404 7 1 -0.000101901 0.000041879 0.000017139 8 1 -0.000823114 -0.002496846 0.002110027 9 6 -0.001419757 -0.001273958 -0.002010916 10 1 0.000095988 -0.000088342 -0.000054020 11 1 -0.000238747 0.000213771 0.000105618 12 1 0.000207447 -0.000130095 -0.000237693 ------------------------------------------------------------------- Cartesian Forces: Max 0.017437814 RMS 0.004422010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009736306 RMS 0.002154514 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.00251 0.01407 0.04596 0.06162 Eigenvalues --- 0.06389 0.06747 0.07119 0.12641 0.13242 Eigenvalues --- 0.14400 0.15216 0.17273 0.17523 0.17706 Eigenvalues --- 0.19098 0.20963 0.25352 0.31608 0.32281 Eigenvalues --- 0.33302 0.33503 0.34011 0.34380 0.35192 Eigenvalues --- 0.35693 0.38249 0.41405 0.874111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.10228866D-04 EMin= 1.94809875D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02968061 RMS(Int)= 0.00080032 Iteration 2 RMS(Cart)= 0.00076057 RMS(Int)= 0.00025171 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00025170 Iteration 1 RMS(Cart)= 0.00004095 RMS(Int)= 0.00002899 Iteration 2 RMS(Cart)= 0.00001698 RMS(Int)= 0.00003232 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00003534 Iteration 4 RMS(Cart)= 0.00000292 RMS(Int)= 0.00003679 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00003743 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76512 -0.00117 0.00000 -0.00318 -0.00318 2.76194 R2 2.07200 -0.00003 0.00000 -0.00062 -0.00062 2.07138 R3 2.05616 -0.00033 0.00000 -0.00030 -0.00030 2.05586 R4 2.06267 0.00006 0.00000 0.00030 0.00030 2.06297 R5 2.60992 -0.00163 0.00000 -0.00869 -0.00869 2.60123 R6 2.75930 -0.00069 0.00000 -0.00325 -0.00325 2.75604 R7 2.28850 -0.00000 0.00000 0.00173 0.00173 2.29022 R8 2.09119 -0.00038 0.00000 -0.00094 -0.00094 2.09025 R9 2.07436 -0.00006 0.00000 -0.00071 -0.00071 2.07365 R10 2.06277 0.00010 0.00000 0.00048 0.00048 2.06325 R11 2.05916 -0.00020 0.00000 0.00005 0.00005 2.05922 A1 1.93042 -0.00005 0.00000 -0.00151 -0.00151 1.92891 A2 1.90225 -0.00057 0.00000 -0.00218 -0.00218 1.90007 A3 1.92402 0.00011 0.00000 0.00143 0.00143 1.92545 A4 1.91232 0.00016 0.00000 0.00082 0.00082 1.91314 A5 1.89659 0.00004 0.00000 -0.00026 -0.00026 1.89633 A6 1.89794 0.00032 0.00000 0.00178 0.00178 1.89972 A7 2.04362 0.00050 0.00000 0.01587 0.01581 2.05943 A8 2.00339 -0.00026 0.00000 -0.01633 -0.01672 1.98667 A9 2.03316 0.00170 0.00000 0.02001 0.01996 2.05313 A10 2.18736 -0.00048 0.00000 0.00040 -0.00051 2.18685 A11 1.97392 -0.00004 0.00000 -0.00603 -0.00694 1.96698 A12 2.11941 0.00086 0.00000 0.00044 -0.00048 2.11893 A13 1.96164 -0.00023 0.00000 -0.00308 -0.00308 1.95855 A14 1.90716 0.00061 0.00000 0.00317 0.00317 1.91032 A15 1.91941 -0.00045 0.00000 -0.00039 -0.00040 1.91901 A16 1.88900 -0.00011 0.00000 0.00038 0.00038 1.88939 A17 1.90184 0.00018 0.00000 -0.00090 -0.00090 1.90093 A18 1.88294 0.00002 0.00000 0.00099 0.00099 1.88394 D1 -1.52757 -0.00163 0.00000 -0.03489 -0.03479 -1.56236 D2 0.95090 0.00176 0.00000 0.00018 0.00007 0.95097 D3 0.57586 -0.00183 0.00000 -0.03621 -0.03610 0.53976 D4 3.05433 0.00157 0.00000 -0.00114 -0.00125 3.05308 D5 2.65769 -0.00172 0.00000 -0.03452 -0.03442 2.62327 D6 -1.14702 0.00167 0.00000 0.00055 0.00044 -1.14658 D7 -0.73304 0.00974 0.00000 0.00000 0.00000 -0.73304 D8 2.48397 0.00457 0.00000 0.07812 0.07825 2.56223 D9 3.08297 0.00704 0.00000 -0.02189 -0.02228 3.06069 D10 0.01680 0.00187 0.00000 0.05623 0.05597 0.07276 D11 -0.90179 -0.00156 0.00000 0.00650 0.00659 -0.89519 D12 1.19554 -0.00144 0.00000 0.00715 0.00723 1.20278 D13 -3.02388 -0.00132 0.00000 0.01003 0.01011 -3.01377 D14 1.58079 0.00134 0.00000 0.03984 0.03975 1.62054 D15 -2.60507 0.00147 0.00000 0.04048 0.04040 -2.56467 D16 -0.54131 0.00158 0.00000 0.04336 0.04327 -0.49803 Item Value Threshold Converged? Maximum Force 0.003322 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.085810 0.001800 NO RMS Displacement 0.029692 0.001200 NO Predicted change in Energy=-3.554541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266138 -0.568775 0.133627 2 7 0 -0.040452 -0.263315 1.544979 3 6 0 1.254525 -0.052706 1.961463 4 8 0 2.215763 -0.705693 1.617354 5 1 0 -0.415199 0.353315 -0.439978 6 1 0 0.598600 -1.103733 -0.253167 7 1 0 -1.150609 -1.198271 0.018720 8 1 0 1.324876 0.690499 2.777660 9 6 0 -1.085934 0.557971 2.144554 10 1 0 -1.294953 1.459342 1.554664 11 1 0 -2.007161 -0.023314 2.218934 12 1 0 -0.794007 0.854682 3.151612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461558 0.000000 3 C 2.433048 1.376510 0.000000 4 O 2.894827 2.300314 1.211933 0.000000 5 H 1.096126 2.112042 2.952922 3.503723 0.000000 6 H 1.087916 2.085190 2.537613 2.504497 1.784846 7 H 1.091676 2.106195 3.297156 3.759086 1.777259 8 H 3.332868 2.072049 1.106111 2.022212 3.673520 9 C 2.446518 1.458436 2.425737 3.574352 2.677980 10 H 2.681616 2.131060 2.991925 4.125099 2.444557 11 H 2.770775 2.092788 3.271965 4.319795 3.121859 12 H 3.378329 2.097387 2.536985 3.721214 3.646146 6 7 8 9 10 6 H 0.000000 7 H 1.772736 0.000000 8 H 3.596201 4.160196 0.000000 9 C 3.368677 2.758213 2.496076 0.000000 10 H 3.663762 3.072925 2.991713 1.097329 0.000000 11 H 3.750810 2.637261 3.453140 1.091826 1.773913 12 H 4.167405 3.762552 2.157883 1.089690 1.779552 11 12 11 H 0.000000 12 H 1.764231 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9045619 4.1544883 2.9748266 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.2920592304 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.11D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.012326 0.004673 -0.003771 Rot= 0.999998 0.000463 0.000546 0.001612 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.586683703 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001213854 -0.009424149 0.001953523 2 7 -0.000891941 0.017868799 -0.007758435 3 6 -0.002136599 -0.016299262 0.015318693 4 8 0.001774388 0.007656339 -0.009594540 5 1 0.000035066 0.000023758 -0.000059051 6 1 -0.000002744 0.000081043 -0.000087510 7 1 0.000011495 0.000002032 0.000068464 8 1 -0.000027882 0.000074211 -0.000009282 9 6 -0.000000843 -0.000029550 0.000157157 10 1 -0.000016042 -0.000000709 -0.000009352 11 1 0.000004222 0.000035495 -0.000011736 12 1 0.000037028 0.000011994 0.000032068 ------------------------------------------------------------------- Cartesian Forces: Max 0.017868799 RMS 0.005610418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013640139 RMS 0.002659254 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.50D-04 DEPred=-3.55D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D+00 4.2265D-01 Trust test= 9.85D-01 RLast= 1.41D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00250 0.01402 0.04717 0.06164 Eigenvalues --- 0.06387 0.06746 0.07123 0.12643 0.13244 Eigenvalues --- 0.14397 0.15310 0.17277 0.17526 0.17706 Eigenvalues --- 0.19052 0.21118 0.25332 0.31660 0.32283 Eigenvalues --- 0.33302 0.33505 0.34014 0.34380 0.35211 Eigenvalues --- 0.35703 0.38237 0.41418 0.874141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.78089980D-06 EMin= 1.95779590D-03 Quartic linear search produced a step of -0.01455. Iteration 1 RMS(Cart)= 0.00539748 RMS(Int)= 0.00001645 Iteration 2 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76194 -0.00006 0.00005 -0.00032 -0.00028 2.76167 R2 2.07138 0.00005 0.00001 0.00010 0.00010 2.07148 R3 2.05586 -0.00001 0.00000 -0.00005 -0.00005 2.05582 R4 2.06297 -0.00002 -0.00000 0.00010 0.00009 2.06306 R5 2.60123 0.00005 0.00013 0.00026 0.00038 2.60161 R6 2.75604 0.00006 0.00005 -0.00046 -0.00041 2.75563 R7 2.29022 0.00001 -0.00003 -0.00004 -0.00006 2.29016 R8 2.09025 0.00004 0.00001 0.00004 0.00005 2.09030 R9 2.07365 0.00001 0.00001 -0.00002 -0.00001 2.07364 R10 2.06325 -0.00002 -0.00001 0.00003 0.00002 2.06327 R11 2.05922 0.00004 -0.00000 0.00012 0.00012 2.05934 A1 1.92891 0.00003 0.00002 -0.00005 -0.00003 1.92888 A2 1.90007 0.00012 0.00003 0.00013 0.00016 1.90023 A3 1.92545 -0.00011 -0.00002 0.00039 0.00037 1.92582 A4 1.91314 -0.00010 -0.00001 -0.00053 -0.00054 1.91260 A5 1.89633 0.00003 0.00000 -0.00001 -0.00000 1.89633 A6 1.89972 0.00002 -0.00003 0.00007 0.00004 1.89976 A7 2.05943 -0.00107 -0.00023 -0.00103 -0.00126 2.05816 A8 1.98667 0.00364 0.00024 0.00206 0.00230 1.98897 A9 2.05313 -0.00075 -0.00029 0.00081 0.00052 2.05364 A10 2.18685 0.00042 0.00001 -0.00039 -0.00037 2.18649 A11 1.96698 0.00053 0.00010 -0.00015 -0.00004 1.96694 A12 2.11893 0.00062 0.00001 0.00043 0.00045 2.11937 A13 1.95855 0.00000 0.00004 -0.00024 -0.00019 1.95836 A14 1.91032 0.00004 -0.00005 0.00057 0.00052 1.91085 A15 1.91901 -0.00004 0.00001 -0.00041 -0.00041 1.91861 A16 1.88939 -0.00003 -0.00001 -0.00014 -0.00014 1.88925 A17 1.90093 0.00001 0.00001 -0.00003 -0.00001 1.90092 A18 1.88394 0.00001 -0.00001 0.00027 0.00026 1.88419 D1 -1.56236 -0.00127 0.00051 -0.01078 -0.01027 -1.57263 D2 0.95097 0.00125 -0.00000 -0.00769 -0.00769 0.94328 D3 0.53976 -0.00130 0.00053 -0.01138 -0.01086 0.52890 D4 3.05308 0.00122 0.00002 -0.00829 -0.00827 3.04481 D5 2.62327 -0.00127 0.00050 -0.01099 -0.01049 2.61278 D6 -1.14658 0.00126 -0.00001 -0.00790 -0.00791 -1.15449 D7 -0.73304 0.01364 -0.00000 0.00000 -0.00000 -0.73304 D8 2.56223 0.00208 -0.00114 0.00076 -0.00038 2.56185 D9 3.06069 0.00946 0.00032 -0.00362 -0.00329 3.05740 D10 0.07276 -0.00210 -0.00081 -0.00285 -0.00366 0.06910 D11 -0.89519 -0.00119 -0.00010 0.00660 0.00650 -0.88869 D12 1.20278 -0.00120 -0.00011 0.00666 0.00655 1.20933 D13 -3.01377 -0.00118 -0.00015 0.00709 0.00694 -3.00683 D14 1.62054 0.00119 -0.00058 0.00897 0.00840 1.62894 D15 -2.56467 0.00119 -0.00059 0.00903 0.00845 -2.55622 D16 -0.49803 0.00120 -0.00063 0.00946 0.00883 -0.48920 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.014924 0.001800 NO RMS Displacement 0.005397 0.001200 NO Predicted change in Energy=-1.115926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265271 -0.567898 0.132842 2 7 0 -0.041939 -0.262306 1.544387 3 6 0 1.253446 -0.055430 1.962140 4 8 0 2.212705 -0.711896 1.619246 5 1 0 -0.420754 0.353761 -0.439856 6 1 0 0.603418 -1.095836 -0.254675 7 1 0 -1.145129 -1.203701 0.016800 8 1 0 1.325272 0.688422 2.777656 9 6 0 -1.086360 0.559293 2.144851 10 1 0 -1.299021 1.458067 1.552316 11 1 0 -2.006561 -0.022843 2.225183 12 1 0 -0.790492 0.860367 3.149531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461411 0.000000 3 C 2.432170 1.376713 0.000000 4 O 2.893181 2.300252 1.211900 0.000000 5 H 1.096181 2.111932 2.956343 3.508651 0.000000 6 H 1.087891 2.085157 2.533623 2.499759 1.784531 7 H 1.091725 2.106365 3.294850 3.752966 1.777342 8 H 3.332147 2.072222 1.106138 2.022460 3.676001 9 C 2.448045 1.458217 2.426100 3.574355 2.676935 10 H 2.681059 2.130728 2.995616 4.128612 2.441227 11 H 2.776160 2.092980 3.270764 4.317889 3.123947 12 H 3.378788 2.096954 2.535008 3.719272 3.643769 6 7 8 9 10 6 H 0.000000 7 H 1.772780 0.000000 8 H 3.591612 4.159968 0.000000 9 C 3.369350 2.764092 2.496614 0.000000 10 H 3.661544 3.076768 2.996785 1.097322 0.000000 11 H 3.756726 2.648291 3.451410 1.091836 1.773825 12 H 4.166333 3.768308 2.155067 1.089754 1.779590 11 12 11 H 0.000000 12 H 1.764455 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9005993 4.1558948 2.9751113 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.2954609645 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.11D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.000975 0.000056 0.000156 Rot= 1.000000 -0.000168 0.000368 0.000824 Ang= -0.11 deg. 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) = -248.586684955 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000900437 -0.009347088 0.001885212 2 7 -0.000342491 0.017804741 -0.007718928 3 6 -0.002403783 -0.016258918 0.015362400 4 8 0.001873639 0.007696922 -0.009571823 5 1 0.000010607 0.000018339 -0.000004400 6 1 -0.000005735 0.000010250 -0.000009791 7 1 0.000002407 0.000014498 0.000012417 8 1 0.000006266 0.000036126 -0.000003846 9 6 -0.000022028 0.000006061 0.000035412 10 1 -0.000001411 0.000007145 0.000005708 11 1 -0.000010785 0.000021136 -0.000002950 12 1 -0.000007124 -0.000009212 0.000010589 ------------------------------------------------------------------- Cartesian Forces: Max 0.017804741 RMS 0.005599982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013600697 RMS 0.002650565 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 54 out of 61 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 DE= -1.25D-06 DEPred=-1.12D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.0454D+00 9.0516D-02 Trust test= 1.12D+00 RLast= 3.02D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00200 0.00231 0.01391 0.04711 0.06159 Eigenvalues --- 0.06387 0.06719 0.07133 0.12672 0.13255 Eigenvalues --- 0.14384 0.15539 0.17233 0.17528 0.17665 Eigenvalues --- 0.19353 0.20938 0.25399 0.31387 0.32224 Eigenvalues --- 0.33302 0.33504 0.33978 0.34383 0.35098 Eigenvalues --- 0.35683 0.37968 0.41377 0.874051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.29747543D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66183 0.33817 Iteration 1 RMS(Cart)= 0.00235565 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76167 -0.00001 0.00009 -0.00011 -0.00001 2.76165 R2 2.07148 0.00002 -0.00004 0.00010 0.00006 2.07155 R3 2.05582 -0.00001 0.00002 -0.00004 -0.00003 2.05579 R4 2.06306 -0.00001 -0.00003 -0.00002 -0.00005 2.06301 R5 2.60161 -0.00002 -0.00013 0.00011 -0.00002 2.60159 R6 2.75563 0.00006 0.00014 0.00009 0.00023 2.75586 R7 2.29016 0.00002 0.00002 -0.00001 0.00001 2.29017 R8 2.09030 0.00002 -0.00002 0.00008 0.00007 2.09037 R9 2.07364 0.00000 0.00000 0.00004 0.00004 2.07368 R10 2.06327 -0.00000 -0.00001 -0.00004 -0.00004 2.06323 R11 2.05934 0.00001 -0.00004 0.00002 -0.00002 2.05932 A1 1.92888 -0.00001 0.00001 -0.00000 0.00001 1.92889 A2 1.90023 0.00002 -0.00005 0.00017 0.00012 1.90034 A3 1.92582 -0.00002 -0.00012 -0.00004 -0.00016 1.92565 A4 1.91260 -0.00001 0.00018 -0.00035 -0.00017 1.91243 A5 1.89633 0.00001 0.00000 0.00006 0.00007 1.89640 A6 1.89976 0.00001 -0.00001 0.00016 0.00014 1.89990 A7 2.05816 -0.00075 0.00043 -0.00055 -0.00013 2.05804 A8 1.98897 0.00331 -0.00078 0.00089 0.00011 1.98908 A9 2.05364 -0.00075 -0.00018 -0.00021 -0.00038 2.05326 A10 2.18649 0.00052 0.00012 -0.00009 0.00003 2.18652 A11 1.96694 0.00052 0.00001 0.00007 0.00009 1.96703 A12 2.11937 0.00052 -0.00015 0.00013 -0.00002 2.11935 A13 1.95836 0.00001 0.00007 0.00011 0.00018 1.95854 A14 1.91085 0.00003 -0.00018 0.00012 -0.00006 1.91079 A15 1.91861 -0.00000 0.00014 -0.00017 -0.00003 1.91857 A16 1.88925 -0.00002 0.00005 -0.00015 -0.00011 1.88914 A17 1.90092 -0.00000 0.00000 0.00007 0.00007 1.90099 A18 1.88419 -0.00001 -0.00009 0.00003 -0.00006 1.88414 D1 -1.57263 -0.00125 0.00347 -0.00162 0.00185 -1.57078 D2 0.94328 0.00126 0.00260 -0.00149 0.00111 0.94439 D3 0.52890 -0.00125 0.00367 -0.00195 0.00172 0.53062 D4 3.04481 0.00125 0.00280 -0.00182 0.00098 3.04579 D5 2.61278 -0.00124 0.00355 -0.00168 0.00187 2.61465 D6 -1.15449 0.00126 0.00267 -0.00154 0.00113 -1.15336 D7 -0.73304 0.01360 0.00000 0.00000 0.00000 -0.73304 D8 2.56185 0.00203 0.00013 -0.00086 -0.00074 2.56111 D9 3.05740 0.00956 0.00111 -0.00051 0.00059 3.05799 D10 0.06910 -0.00201 0.00124 -0.00139 -0.00015 0.06895 D11 -0.88869 -0.00126 -0.00220 -0.00226 -0.00446 -0.89315 D12 1.20933 -0.00126 -0.00222 -0.00230 -0.00452 1.20481 D13 -3.00683 -0.00126 -0.00235 -0.00230 -0.00464 -3.01147 D14 1.62894 0.00124 -0.00284 -0.00226 -0.00510 1.62384 D15 -2.55622 0.00124 -0.00286 -0.00230 -0.00516 -2.56138 D16 -0.48920 0.00124 -0.00299 -0.00230 -0.00528 -0.49448 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007018 0.001800 NO RMS Displacement 0.002355 0.001200 NO Predicted change in Energy=-2.966226D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265419 -0.568688 0.133149 2 7 0 -0.041867 -0.262572 1.544537 3 6 0 1.253532 -0.054545 1.961636 4 8 0 2.213194 -0.710301 1.618483 5 1 0 -0.419999 0.352843 -0.440066 6 1 0 0.602774 -1.097541 -0.254191 7 1 0 -1.145894 -1.203681 0.017570 8 1 0 1.325305 0.690134 2.776450 9 6 0 -1.086283 0.559182 2.145093 10 1 0 -1.296188 1.460109 1.554806 11 1 0 -2.007642 -0.021593 2.221597 12 1 0 -0.792196 0.856654 3.151357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461403 0.000000 3 C 2.432061 1.376701 0.000000 4 O 2.893060 2.300267 1.211908 0.000000 5 H 1.096216 2.111958 2.955476 3.507364 0.000000 6 H 1.087877 2.085224 2.534012 2.500063 1.784440 7 H 1.091700 2.106226 3.295018 3.753640 1.777391 8 H 3.331978 2.072298 1.106174 2.022487 3.675027 9 C 2.448229 1.458338 2.425912 3.574276 2.677602 10 H 2.683209 2.130975 2.993453 4.126802 2.444025 11 H 2.774215 2.093024 3.271685 4.318972 3.121740 12 H 3.379153 2.097029 2.535886 3.719867 3.645638 6 7 8 9 10 6 H 0.000000 7 H 1.772839 0.000000 8 H 3.592022 4.159901 0.000000 9 C 3.369600 2.763619 2.496301 0.000000 10 H 3.663345 3.079197 2.992909 1.097346 0.000000 11 H 3.755191 2.645312 3.452963 1.091812 1.773758 12 H 4.166843 3.767055 2.156871 1.089746 1.779647 11 12 11 H 0.000000 12 H 1.764393 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8996327 4.1561977 2.9752076 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.2945456891 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.11D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000709 -0.000341 -0.000091 Rot= 1.000000 0.000095 -0.000137 -0.000215 Ang= 0.03 deg. 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) = -248.586685249 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000886315 -0.009281286 0.001876580 2 7 -0.000390404 0.017780820 -0.007652636 3 6 -0.002336509 -0.016193908 0.015328392 4 8 0.001842071 0.007679342 -0.009549597 5 1 0.000000902 0.000004486 -0.000002139 6 1 -0.000000835 0.000002940 -0.000001767 7 1 0.000001813 0.000005190 0.000002720 8 1 -0.000001757 -0.000001174 0.000002727 9 6 -0.000000173 0.000003488 -0.000004521 10 1 -0.000003285 0.000001116 -0.000000382 11 1 0.000003002 0.000000035 -0.000000539 12 1 -0.000001141 -0.000001048 0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.017780820 RMS 0.005581577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013557406 RMS 0.002641977 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 54 out of 61 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= -2.94D-07 DEPred=-2.97D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 1.25D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00202 0.00230 0.01383 0.04776 0.06171 Eigenvalues --- 0.06387 0.06675 0.07141 0.12672 0.13250 Eigenvalues --- 0.14434 0.15556 0.17199 0.17522 0.17775 Eigenvalues --- 0.19308 0.20885 0.25449 0.31272 0.32195 Eigenvalues --- 0.33300 0.33510 0.33924 0.34371 0.35084 Eigenvalues --- 0.35689 0.37738 0.41333 0.873371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.15794383D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95238 0.02965 0.01797 Iteration 1 RMS(Cart)= 0.00008711 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76165 -0.00001 0.00001 -0.00002 -0.00001 2.76164 R2 2.07155 0.00000 -0.00000 0.00002 0.00002 2.07156 R3 2.05579 -0.00000 0.00000 -0.00001 -0.00001 2.05578 R4 2.06301 -0.00000 0.00000 -0.00001 -0.00001 2.06300 R5 2.60159 -0.00000 -0.00001 -0.00000 -0.00001 2.60158 R6 2.75586 0.00000 -0.00000 -0.00000 -0.00000 2.75586 R7 2.29017 0.00001 0.00000 0.00001 0.00001 2.29018 R8 2.09037 0.00000 -0.00000 0.00001 0.00000 2.09037 R9 2.07368 0.00000 -0.00000 0.00000 0.00000 2.07368 R10 2.06323 -0.00000 0.00000 -0.00001 -0.00000 2.06322 R11 2.05932 0.00000 -0.00000 0.00000 0.00000 2.05932 A1 1.92889 -0.00000 0.00000 -0.00001 -0.00001 1.92888 A2 1.90034 0.00000 -0.00001 0.00004 0.00003 1.90037 A3 1.92565 -0.00000 0.00000 -0.00002 -0.00002 1.92563 A4 1.91243 -0.00000 0.00002 -0.00004 -0.00002 1.91240 A5 1.89640 0.00000 -0.00000 -0.00000 -0.00001 1.89639 A6 1.89990 0.00000 -0.00001 0.00005 0.00004 1.89994 A7 2.05804 -0.00073 0.00003 -0.00002 0.00001 2.05805 A8 1.98908 0.00326 -0.00005 0.00003 -0.00002 1.98906 A9 2.05326 -0.00072 0.00001 0.00003 0.00004 2.05330 A10 2.18652 0.00051 0.00000 -0.00003 -0.00002 2.18649 A11 1.96703 0.00052 -0.00000 0.00000 -0.00000 1.96703 A12 2.11935 0.00053 -0.00001 0.00003 0.00002 2.11937 A13 1.95854 0.00001 -0.00000 0.00003 0.00003 1.95856 A14 1.91079 -0.00000 -0.00001 -0.00002 -0.00003 1.91075 A15 1.91857 0.00000 0.00001 -0.00000 0.00001 1.91858 A16 1.88914 -0.00000 0.00001 -0.00001 -0.00001 1.88913 A17 1.90099 -0.00000 -0.00000 0.00002 0.00002 1.90100 A18 1.88414 -0.00000 -0.00000 -0.00001 -0.00002 1.88412 D1 -1.57078 -0.00125 0.00010 -0.00002 0.00008 -1.57070 D2 0.94439 0.00125 0.00009 0.00006 0.00014 0.94454 D3 0.53062 -0.00125 0.00011 -0.00005 0.00006 0.53068 D4 3.04579 0.00125 0.00010 0.00002 0.00013 3.04591 D5 2.61465 -0.00125 0.00010 0.00001 0.00011 2.61476 D6 -1.15336 0.00126 0.00009 0.00009 0.00018 -1.15318 D7 -0.73304 0.01356 -0.00000 0.00000 -0.00000 -0.73304 D8 2.56111 0.00205 0.00004 0.00002 0.00006 2.56117 D9 3.05799 0.00954 0.00003 -0.00006 -0.00004 3.05794 D10 0.06895 -0.00197 0.00007 -0.00006 0.00002 0.06896 D11 -0.89315 -0.00124 0.00010 -0.00001 0.00009 -0.89306 D12 1.20481 -0.00124 0.00010 -0.00002 0.00008 1.20489 D13 -3.01147 -0.00125 0.00010 -0.00006 0.00004 -3.01143 D14 1.62384 0.00125 0.00009 0.00005 0.00014 1.62398 D15 -2.56138 0.00125 0.00009 0.00004 0.00013 -2.56125 D16 -0.49448 0.00124 0.00009 0.00000 0.00009 -0.49439 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-2.017734D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4614 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3767 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4583 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2119 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1062 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0973 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5173 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.8816 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.3319 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.5739 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.6556 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.8561 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9169 -DE/DX = -0.0007 ! ! A8 A(1,2,9) 113.9659 -DE/DX = 0.0033 ! ! A9 A(3,2,9) 117.6431 -DE/DX = -0.0007 ! ! A10 A(2,3,4) 125.2783 -DE/DX = 0.0005 ! ! A11 A(2,3,8) 112.7025 -DE/DX = 0.0005 ! ! A12 A(4,3,8) 121.4301 -DE/DX = 0.0005 ! ! A13 A(2,9,10) 112.2158 -DE/DX = 0.0 ! ! A14 A(2,9,11) 109.48 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.9261 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2398 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.9185 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.9531 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -89.9991 -DE/DX = -0.0013 ! ! D2 D(5,1,2,9) 54.1097 -DE/DX = 0.0013 ! ! D3 D(6,1,2,3) 30.4021 -DE/DX = -0.0013 ! ! D4 D(6,1,2,9) 174.5109 -DE/DX = 0.0013 ! ! D5 D(7,1,2,3) 149.8085 -DE/DX = -0.0013 ! ! D6 D(7,1,2,9) -66.0827 -DE/DX = 0.0013 ! ! D7 D(1,2,3,4) -41.9999 -DE/DX = 0.0136 ! ! D8 D(1,2,3,8) 146.7408 -DE/DX = 0.002 ! ! D9 D(9,2,3,4) 175.2098 -DE/DX = 0.0095 ! ! D10 D(9,2,3,8) 3.9504 -DE/DX = -0.002 ! ! D11 D(1,2,9,10) -51.1737 -DE/DX = -0.0012 ! ! D12 D(1,2,9,11) 69.0307 -DE/DX = -0.0012 ! ! D13 D(1,2,9,12) -172.5447 -DE/DX = -0.0012 ! ! D14 D(3,2,9,10) 93.0392 -DE/DX = 0.0012 ! ! D15 D(3,2,9,11) -146.7564 -DE/DX = 0.0012 ! ! D16 D(3,2,9,12) -28.3317 -DE/DX = 0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01419216 RMS(Int)= 0.01005870 Iteration 2 RMS(Cart)= 0.00026878 RMS(Int)= 0.01005576 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.01005576 Iteration 1 RMS(Cart)= 0.00586529 RMS(Int)= 0.00417557 Iteration 2 RMS(Cart)= 0.00243174 RMS(Int)= 0.00465527 Iteration 3 RMS(Cart)= 0.00100961 RMS(Int)= 0.00509118 Iteration 4 RMS(Cart)= 0.00041944 RMS(Int)= 0.00530239 Iteration 5 RMS(Cart)= 0.00017430 RMS(Int)= 0.00539462 Iteration 6 RMS(Cart)= 0.00007244 RMS(Int)= 0.00543367 Iteration 7 RMS(Cart)= 0.00003011 RMS(Int)= 0.00545002 Iteration 8 RMS(Cart)= 0.00001251 RMS(Int)= 0.00545684 Iteration 9 RMS(Cart)= 0.00000520 RMS(Int)= 0.00545968 Iteration 10 RMS(Cart)= 0.00000216 RMS(Int)= 0.00546086 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00546135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258302 -0.577571 0.130574 2 7 0 -0.053436 -0.257438 1.541696 3 6 0 1.240666 -0.066629 1.970898 4 8 0 2.210253 -0.674710 1.571820 5 1 0 -0.397772 0.338647 -0.454941 6 1 0 0.611699 -1.116755 -0.238047 7 1 0 -1.141535 -1.207569 0.008923 8 1 0 1.317706 0.675331 2.787713 9 6 0 -1.089738 0.566807 2.152806 10 1 0 -1.293833 1.475101 1.571834 11 1 0 -2.015546 -0.007289 2.225950 12 1 0 -0.790848 0.852076 3.161195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461410 0.000000 3 C 2.427912 1.376707 0.000000 4 O 2.860138 2.302023 1.212074 0.000000 5 H 1.096237 2.111977 2.955237 3.454916 0.000000 6 H 1.087889 2.085262 2.525431 2.454872 1.784453 7 H 1.091695 2.106206 3.290285 3.736451 1.777397 8 H 3.333759 2.074282 1.106177 2.024264 3.683888 9 C 2.467855 1.458340 2.421800 3.573353 2.707623 10 H 2.713488 2.131005 2.993304 4.110998 2.490435 11 H 2.793515 2.093001 3.266724 4.327899 3.150244 12 H 3.392957 2.097039 2.527424 3.723411 3.673494 6 7 8 9 10 6 H 0.000000 7 H 1.772871 0.000000 8 H 3.586815 4.161112 0.000000 9 C 3.383112 2.783402 2.492122 0.000000 10 H 3.691130 3.108473 2.989670 1.097353 0.000000 11 H 3.768901 2.668291 3.448495 1.091813 1.773758 12 H 4.171124 3.781790 2.148657 1.089753 1.779670 11 12 11 H 0.000000 12 H 1.764392 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8435012 4.1889041 2.9798531 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.3531357924 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.22D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.025543 0.009700 -0.008512 Rot= 0.999990 -0.000644 -0.003110 -0.003116 Ang= -0.51 deg. 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) = -248.588636752 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168598 -0.007891100 0.002542211 2 7 0.003854404 0.015817072 -0.003663114 3 6 -0.001293015 -0.009410868 0.006437930 4 8 0.000731987 0.004959912 -0.005717267 5 1 0.000053603 -0.000007361 0.000030611 6 1 0.000000078 0.000363847 0.000362995 7 1 -0.000117232 0.000054684 0.000039258 8 1 -0.000762012 -0.002564570 0.001913430 9 6 -0.001369100 -0.001334415 -0.001772323 10 1 0.000126391 -0.000090249 -0.000053306 11 1 -0.000249801 0.000212984 0.000102927 12 1 0.000193292 -0.000109936 -0.000223352 ------------------------------------------------------------------- Cartesian Forces: Max 0.015817072 RMS 0.003930668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008245559 RMS 0.001883610 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00201 0.00230 0.01377 0.04749 0.06171 Eigenvalues --- 0.06387 0.06675 0.07141 0.12671 0.13250 Eigenvalues --- 0.14436 0.15566 0.17205 0.17528 0.17775 Eigenvalues --- 0.19280 0.20881 0.25446 0.31276 0.32200 Eigenvalues --- 0.33301 0.33508 0.33924 0.34370 0.35087 Eigenvalues --- 0.35689 0.37756 0.41338 0.873371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.48996533D-04 EMin= 2.01488432D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02657362 RMS(Int)= 0.00068206 Iteration 2 RMS(Cart)= 0.00066868 RMS(Int)= 0.00023022 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00023022 Iteration 1 RMS(Cart)= 0.00003688 RMS(Int)= 0.00002708 Iteration 2 RMS(Cart)= 0.00001540 RMS(Int)= 0.00003020 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00003304 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00003443 Iteration 5 RMS(Cart)= 0.00000112 RMS(Int)= 0.00003504 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76167 -0.00106 0.00000 -0.00332 -0.00332 2.75834 R2 2.07159 -0.00003 0.00000 -0.00073 -0.00073 2.07086 R3 2.05581 -0.00030 0.00000 -0.00021 -0.00021 2.05560 R4 2.06300 0.00006 0.00000 0.00063 0.00063 2.06364 R5 2.60160 -0.00139 0.00000 -0.00778 -0.00778 2.59382 R6 2.75586 -0.00064 0.00000 -0.00331 -0.00331 2.75255 R7 2.29049 -0.00002 0.00000 0.00145 0.00145 2.29194 R8 2.09037 -0.00036 0.00000 -0.00070 -0.00070 2.08967 R9 2.07370 -0.00007 0.00000 -0.00065 -0.00065 2.07304 R10 2.06323 0.00011 0.00000 0.00055 0.00055 2.06378 R11 2.05934 -0.00018 0.00000 0.00007 0.00007 2.05941 A1 1.92888 0.00001 0.00000 -0.00057 -0.00057 1.92831 A2 1.90037 -0.00051 0.00000 -0.00210 -0.00210 1.89827 A3 1.92562 0.00006 0.00000 0.00136 0.00136 1.92699 A4 1.91240 0.00010 0.00000 -0.00009 -0.00010 1.91231 A5 1.89638 0.00003 0.00000 -0.00003 -0.00003 1.89636 A6 1.89994 0.00032 0.00000 0.00147 0.00147 1.90141 A7 2.05236 0.00057 0.00000 0.01464 0.01451 2.06687 A8 2.01398 -0.00062 0.00000 -0.01331 -0.01371 2.00027 A9 2.04765 0.00165 0.00000 0.01855 0.01845 2.06611 A10 2.18923 -0.00041 0.00000 0.00122 0.00041 2.18964 A11 1.96995 -0.00007 0.00000 -0.00552 -0.00634 1.96361 A12 2.12224 0.00070 0.00000 0.00016 -0.00066 2.12158 A13 1.95857 -0.00027 0.00000 -0.00364 -0.00364 1.95493 A14 1.91075 0.00062 0.00000 0.00400 0.00400 1.91475 A15 1.91858 -0.00041 0.00000 -0.00086 -0.00086 1.91771 A16 1.88913 -0.00010 0.00000 0.00028 0.00028 1.88941 A17 1.90100 0.00017 0.00000 -0.00120 -0.00120 1.89980 A18 1.88412 0.00001 0.00000 0.00161 0.00161 1.88573 D1 -1.58036 -0.00148 0.00000 -0.03879 -0.03869 -1.61905 D2 0.95419 0.00163 0.00000 -0.00080 -0.00090 0.95329 D3 0.52102 -0.00168 0.00000 -0.04059 -0.04049 0.48053 D4 3.05558 0.00143 0.00000 -0.00260 -0.00270 3.05288 D5 2.60511 -0.00157 0.00000 -0.03927 -0.03917 2.56594 D6 -1.14352 0.00154 0.00000 -0.00127 -0.00137 -1.14490 D7 -0.62832 0.00825 0.00000 0.00000 0.00000 -0.62832 D8 2.57659 0.00433 0.00000 0.07403 0.07418 2.65077 D9 3.13205 0.00588 0.00000 -0.02763 -0.02802 3.10403 D10 0.05378 0.00197 0.00000 0.04640 0.04615 0.09993 D11 -0.90266 -0.00148 0.00000 -0.00321 -0.00313 -0.90579 D12 1.19529 -0.00136 0.00000 -0.00250 -0.00243 1.19286 D13 -3.02103 -0.00122 0.00000 0.00136 0.00144 -3.01960 D14 1.63358 0.00124 0.00000 0.03331 0.03323 1.66682 D15 -2.55165 0.00135 0.00000 0.03402 0.03394 -2.51772 D16 -0.48479 0.00149 0.00000 0.03788 0.03780 -0.44699 Item Value Threshold Converged? Maximum Force 0.003155 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.079344 0.001800 NO RMS Displacement 0.026571 0.001200 NO Predicted change in Energy=-3.249023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263012 -0.570547 0.132297 2 7 0 -0.039155 -0.237223 1.535640 3 6 0 1.251793 -0.061021 1.967395 4 8 0 2.215029 -0.687896 1.579849 5 1 0 -0.430818 0.338782 -0.455797 6 1 0 0.612184 -1.093412 -0.247049 7 1 0 -1.135616 -1.219014 0.029439 8 1 0 1.320158 0.633344 2.825296 9 6 0 -1.088342 0.571075 2.141869 10 1 0 -1.311384 1.466879 1.549239 11 1 0 -2.003610 -0.018378 2.228602 12 1 0 -0.787912 0.877413 3.143640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459653 0.000000 3 C 2.433482 1.372591 0.000000 4 O 2.872258 2.299219 1.212843 0.000000 5 H 1.095852 2.109739 2.977059 3.492625 0.000000 6 H 1.087778 2.082134 2.525607 2.463962 1.783987 7 H 1.092029 2.105892 3.285779 3.729971 1.777336 8 H 3.347838 2.066115 1.105808 2.024255 3.730717 9 C 2.454149 1.456589 2.430271 3.579544 2.689640 10 H 2.694050 2.126667 3.013173 4.132745 2.463365 11 H 2.780119 2.094558 3.266144 4.320423 3.131650 12 H 3.382350 2.094926 2.534681 3.730053 3.656991 6 7 8 9 10 6 H 0.000000 7 H 1.773986 0.000000 8 H 3.594748 4.156786 0.000000 9 C 3.371829 2.769298 2.504360 0.000000 10 H 3.671764 3.091069 3.041071 1.097007 0.000000 11 H 3.758580 2.651652 3.439218 1.092105 1.773893 12 H 4.164275 3.770166 2.145897 1.089792 1.778653 11 12 11 H 0.000000 12 H 1.765689 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9133813 4.1677041 2.9731634 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.3923698505 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.09D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.012247 0.004379 -0.003241 Rot= 0.999998 0.000566 0.000673 0.001735 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.588962581 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000683776 -0.008382050 0.001887043 2 7 -0.000176161 0.015920647 -0.006913584 3 6 -0.001988546 -0.015078587 0.012929414 4 8 0.001484082 0.007205797 -0.007942741 5 1 -0.000017085 0.000080069 -0.000065516 6 1 -0.000004431 0.000057240 -0.000049260 7 1 0.000051488 0.000095483 0.000081029 8 1 -0.000030692 0.000035287 -0.000000706 9 6 0.000021585 0.000067375 0.000039647 10 1 -0.000080416 0.000019642 0.000002166 11 1 0.000079707 -0.000010278 -0.000001099 12 1 -0.000023307 -0.000010625 0.000033606 ------------------------------------------------------------------- Cartesian Forces: Max 0.015920647 RMS 0.004975894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011801428 RMS 0.002306975 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.26D-04 DEPred=-3.25D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 5.0454D+00 3.9924D-01 Trust test= 1.00D+00 RLast= 1.33D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00231 0.01368 0.04843 0.06182 Eigenvalues --- 0.06383 0.06671 0.07130 0.12669 0.13249 Eigenvalues --- 0.14414 0.15595 0.17210 0.17535 0.17789 Eigenvalues --- 0.19234 0.20937 0.25378 0.31347 0.32195 Eigenvalues --- 0.33312 0.33511 0.33927 0.34368 0.35095 Eigenvalues --- 0.35700 0.37737 0.41362 0.873381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.60617215D-06 EMin= 2.01259638D-03 Quartic linear search produced a step of 0.00430. Iteration 1 RMS(Cart)= 0.00537646 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75834 -0.00003 -0.00001 -0.00015 -0.00017 2.75818 R2 2.07086 0.00010 -0.00000 0.00033 0.00032 2.07118 R3 2.05560 -0.00001 -0.00000 -0.00010 -0.00010 2.05550 R4 2.06364 -0.00011 0.00000 -0.00021 -0.00021 2.06342 R5 2.59382 0.00006 -0.00003 0.00016 0.00013 2.59395 R6 2.75255 0.00007 -0.00001 -0.00026 -0.00027 2.75228 R7 2.29194 -0.00001 0.00001 0.00002 0.00002 2.29196 R8 2.08967 0.00002 -0.00000 0.00002 0.00002 2.08969 R9 2.07304 0.00003 -0.00000 0.00001 0.00001 2.07305 R10 2.06378 -0.00006 0.00000 -0.00006 -0.00006 2.06372 R11 2.05941 0.00002 0.00000 0.00013 0.00013 2.05953 A1 1.92831 0.00001 -0.00000 -0.00028 -0.00029 1.92802 A2 1.89827 0.00009 -0.00001 0.00034 0.00033 1.89860 A3 1.92699 -0.00012 0.00001 -0.00017 -0.00017 1.92682 A4 1.91231 -0.00005 -0.00000 -0.00013 -0.00013 1.91218 A5 1.89636 0.00002 -0.00000 -0.00029 -0.00029 1.89607 A6 1.90141 0.00005 0.00001 0.00055 0.00055 1.90197 A7 2.06687 -0.00083 0.00006 -0.00041 -0.00035 2.06652 A8 2.00027 0.00280 -0.00006 0.00145 0.00139 2.00166 A9 2.06611 -0.00054 0.00008 0.00120 0.00128 2.06738 A10 2.18964 0.00011 0.00000 -0.00112 -0.00112 2.18852 A11 1.96361 0.00052 -0.00003 0.00028 0.00025 1.96386 A12 2.12158 0.00060 -0.00000 0.00082 0.00081 2.12239 A13 1.95493 0.00011 -0.00002 0.00051 0.00049 1.95542 A14 1.91475 -0.00011 0.00002 -0.00028 -0.00026 1.91449 A15 1.91771 0.00003 -0.00000 -0.00005 -0.00005 1.91766 A16 1.88941 -0.00001 0.00000 -0.00008 -0.00008 1.88933 A17 1.89980 -0.00001 -0.00001 0.00025 0.00024 1.90004 A18 1.88573 -0.00001 0.00001 -0.00037 -0.00037 1.88536 D1 -1.61905 -0.00118 -0.00017 -0.00877 -0.00893 -1.62798 D2 0.95329 0.00112 -0.00000 -0.00452 -0.00452 0.94877 D3 0.48053 -0.00117 -0.00017 -0.00889 -0.00906 0.47147 D4 3.05288 0.00113 -0.00001 -0.00464 -0.00465 3.04823 D5 2.56594 -0.00113 -0.00017 -0.00811 -0.00828 2.55767 D6 -1.14490 0.00117 -0.00001 -0.00386 -0.00387 -1.14877 D7 -0.62832 0.01180 0.00000 0.00000 -0.00000 -0.62832 D8 2.65077 0.00175 0.00032 0.00007 0.00039 2.65116 D9 3.10403 0.00834 -0.00012 -0.00446 -0.00458 3.09945 D10 0.09993 -0.00172 0.00020 -0.00439 -0.00419 0.09574 D11 -0.90579 -0.00106 -0.00001 0.00793 0.00791 -0.89788 D12 1.19286 -0.00107 -0.00001 0.00797 0.00796 1.20081 D13 -3.01960 -0.00113 0.00001 0.00731 0.00732 -3.01228 D14 1.66682 0.00114 0.00014 0.01161 0.01176 1.67858 D15 -2.51772 0.00113 0.00015 0.01165 0.01180 -2.50591 D16 -0.44699 0.00107 0.00016 0.01100 0.01116 -0.43583 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.013345 0.001800 NO RMS Displacement 0.005377 0.001200 NO Predicted change in Energy=-1.087976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261986 -0.569133 0.131428 2 7 0 -0.039604 -0.235395 1.534814 3 6 0 1.251371 -0.063464 1.968422 4 8 0 2.212137 -0.694881 1.582078 5 1 0 -0.434472 0.339940 -0.456023 6 1 0 0.615633 -1.087271 -0.248654 7 1 0 -1.131649 -1.221343 0.028516 8 1 0 1.321159 0.631084 2.826072 9 6 0 -1.088776 0.572199 2.141654 10 1 0 -1.318202 1.464225 1.545764 11 1 0 -2.001315 -0.020306 2.235664 12 1 0 -0.784982 0.884347 3.140686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459564 0.000000 3 C 2.433207 1.372659 0.000000 4 O 2.870798 2.298629 1.212855 0.000000 5 H 1.096022 2.109589 2.980392 3.497034 0.000000 6 H 1.087724 2.082255 2.523444 2.460564 1.784000 7 H 1.091917 2.105609 3.283703 3.724462 1.777200 8 H 3.347831 2.066352 1.105817 2.024733 3.733518 9 C 2.455042 1.456443 2.431125 3.579755 2.688864 10 H 2.692672 2.126886 3.019136 4.138399 2.460111 11 H 2.784651 2.094222 3.263932 4.316874 3.135276 12 H 3.382567 2.094812 2.533631 3.729067 3.654525 6 7 8 9 10 6 H 0.000000 7 H 1.774202 0.000000 8 H 3.592277 4.156209 0.000000 9 C 3.372303 2.772000 2.505930 0.000000 10 H 3.670120 3.090165 3.049515 1.097011 0.000000 11 H 3.762800 2.659005 3.436819 1.092075 1.773820 12 H 4.163727 3.773554 2.144518 1.089858 1.778864 11 12 11 H 0.000000 12 H 1.765482 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9125548 4.1682319 2.9732362 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.3942120633 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.09D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.001869 0.000399 0.000077 Rot= 0.999999 -0.000193 0.000430 0.000899 Ang= -0.12 deg. 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) = -248.588963723 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000472206 -0.008156460 0.001870026 2 7 0.000138503 0.016014326 -0.006879936 3 6 -0.002275370 -0.015213208 0.012856815 4 8 0.001671246 0.007332524 -0.007860346 5 1 0.000001493 0.000003528 0.000002563 6 1 -0.000006429 -0.000010107 0.000003662 7 1 -0.000000677 0.000007325 -0.000006718 8 1 0.000006151 0.000022283 -0.000021832 9 6 0.000014910 -0.000001965 0.000037962 10 1 0.000004213 -0.000001220 0.000007080 11 1 -0.000016638 0.000004784 -0.000006179 12 1 -0.000009608 -0.000001810 -0.000003097 ------------------------------------------------------------------- Cartesian Forces: Max 0.016014326 RMS 0.004984207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011836031 RMS 0.002312665 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 55 out of 61 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 DE= -1.14D-06 DEPred=-1.09D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.0454D+00 9.0738D-02 Trust test= 1.05D+00 RLast= 3.02D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00200 0.00227 0.01314 0.04858 0.06196 Eigenvalues --- 0.06394 0.06692 0.07140 0.12671 0.13227 Eigenvalues --- 0.14450 0.15603 0.17213 0.17542 0.17882 Eigenvalues --- 0.19614 0.20850 0.25355 0.31288 0.32210 Eigenvalues --- 0.33345 0.33516 0.33913 0.34362 0.35090 Eigenvalues --- 0.35695 0.37700 0.41430 0.873551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.19937540D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67319 0.32681 Iteration 1 RMS(Cart)= 0.00188903 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75818 -0.00000 0.00006 -0.00007 -0.00001 2.75816 R2 2.07118 0.00000 -0.00011 0.00014 0.00003 2.07121 R3 2.05550 -0.00000 0.00003 -0.00005 -0.00001 2.05549 R4 2.06342 -0.00000 0.00007 -0.00010 -0.00003 2.06339 R5 2.59395 0.00002 -0.00004 0.00015 0.00011 2.59406 R6 2.75228 0.00002 0.00009 -0.00003 0.00006 2.75234 R7 2.29196 0.00001 -0.00001 -0.00000 -0.00001 2.29196 R8 2.08969 -0.00000 -0.00001 -0.00001 -0.00001 2.08968 R9 2.07305 -0.00001 -0.00000 0.00002 0.00002 2.07307 R10 2.06372 0.00001 0.00002 -0.00002 -0.00000 2.06372 R11 2.05953 -0.00001 -0.00004 0.00001 -0.00003 2.05950 A1 1.92802 -0.00001 0.00009 -0.00000 0.00009 1.92811 A2 1.89860 0.00000 -0.00011 0.00017 0.00006 1.89866 A3 1.92682 0.00001 0.00006 -0.00017 -0.00012 1.92670 A4 1.91218 0.00001 0.00004 -0.00009 -0.00005 1.91213 A5 1.89607 -0.00000 0.00009 -0.00010 -0.00001 1.89606 A6 1.90197 -0.00001 -0.00018 0.00020 0.00002 1.90199 A7 2.06652 -0.00062 0.00012 -0.00029 -0.00018 2.06634 A8 2.00166 0.00266 -0.00045 0.00052 0.00007 2.00173 A9 2.06738 -0.00063 -0.00042 0.00013 -0.00029 2.06709 A10 2.18852 0.00041 0.00037 -0.00038 -0.00002 2.18850 A11 1.96386 0.00042 -0.00008 0.00015 0.00007 1.96393 A12 2.12239 0.00041 -0.00027 0.00030 0.00003 2.12242 A13 1.95542 -0.00000 -0.00016 0.00027 0.00011 1.95554 A14 1.91449 0.00001 0.00009 -0.00018 -0.00010 1.91439 A15 1.91766 0.00001 0.00002 0.00003 0.00005 1.91771 A16 1.88933 -0.00001 0.00003 -0.00011 -0.00008 1.88925 A17 1.90004 -0.00001 -0.00008 0.00009 0.00001 1.90006 A18 1.88536 -0.00001 0.00012 -0.00012 0.00000 1.88536 D1 -1.62798 -0.00112 0.00292 0.00013 0.00304 -1.62494 D2 0.94877 0.00113 0.00148 0.00079 0.00227 0.95104 D3 0.47147 -0.00112 0.00296 0.00011 0.00308 0.47455 D4 3.04823 0.00113 0.00152 0.00078 0.00230 3.05052 D5 2.55767 -0.00112 0.00271 0.00037 0.00307 2.56074 D6 -1.14877 0.00113 0.00127 0.00103 0.00229 -1.14647 D7 -0.62832 0.01184 0.00000 0.00000 0.00000 -0.62832 D8 2.65116 0.00169 -0.00013 -0.00057 -0.00069 2.65047 D9 3.09945 0.00844 0.00150 -0.00080 0.00069 3.10014 D10 0.09574 -0.00170 0.00137 -0.00137 -0.00000 0.09573 D11 -0.89788 -0.00113 -0.00259 -0.00010 -0.00268 -0.90056 D12 1.20081 -0.00114 -0.00260 -0.00018 -0.00278 1.19804 D13 -3.01228 -0.00113 -0.00239 -0.00042 -0.00281 -3.01509 D14 1.67858 0.00112 -0.00384 0.00042 -0.00342 1.67515 D15 -2.50591 0.00112 -0.00386 0.00034 -0.00352 -2.50943 D16 -0.43583 0.00112 -0.00365 0.00010 -0.00355 -0.43937 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004856 0.001800 NO RMS Displacement 0.001889 0.001200 NO Predicted change in Energy=-1.731074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262041 -0.569615 0.131655 2 7 0 -0.039581 -0.235671 1.534971 3 6 0 1.251491 -0.062615 1.968023 4 8 0 2.212615 -0.693216 1.581251 5 1 0 -0.432446 0.339490 -0.456384 6 1 0 0.614641 -1.089739 -0.247856 7 1 0 -1.133000 -1.220074 0.028803 8 1 0 1.321214 0.632536 2.825183 9 6 0 -1.088795 0.571856 2.141909 10 1 0 -1.316632 1.465246 1.547434 11 1 0 -2.002017 -0.019975 2.233474 12 1 0 -0.786134 0.881777 3.141958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459556 0.000000 3 C 2.433121 1.372717 0.000000 4 O 2.870632 2.298668 1.212851 0.000000 5 H 1.096038 2.109657 2.979109 3.494966 0.000000 6 H 1.087718 2.082285 2.524021 2.460972 1.783977 7 H 1.091900 2.105506 3.284218 3.725696 1.777196 8 H 3.347679 2.066445 1.105811 2.024742 3.732276 9 C 2.455117 1.456476 2.430994 3.579672 2.689966 10 H 2.693929 2.127001 3.017700 4.137111 2.462600 11 H 2.783391 2.094179 3.264598 4.317611 3.134981 12 H 3.382771 2.094860 2.534150 3.729464 3.656124 6 7 8 9 10 6 H 0.000000 7 H 1.774198 0.000000 8 H 3.592916 4.156329 0.000000 9 C 3.372473 2.770954 2.505731 0.000000 10 H 3.671625 3.090454 3.047012 1.097022 0.000000 11 H 3.761422 2.656314 3.437987 1.092073 1.773777 12 H 4.164119 3.772245 2.145550 1.089840 1.778868 11 12 11 H 0.000000 12 H 1.765467 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9121193 4.1684753 2.9733596 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.3941864838 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.09D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000669 -0.000081 -0.000082 Rot= 1.000000 0.000050 -0.000128 -0.000230 Ang= 0.03 deg. 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) = -248.588963900 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462931 -0.008133318 0.001861631 2 7 0.000157597 0.015985967 -0.006819983 3 6 -0.002261148 -0.015171388 0.012788221 4 8 0.001650084 0.007314591 -0.007835658 5 1 -0.000000355 0.000000566 0.000000360 6 1 -0.000001333 -0.000000948 0.000001653 7 1 -0.000000273 0.000001475 -0.000000730 8 1 0.000000322 -0.000000568 -0.000000572 9 6 -0.000002295 0.000000679 0.000004255 10 1 -0.000000980 0.000001065 0.000001574 11 1 -0.000002683 0.000000402 0.000000602 12 1 -0.000001868 0.000001478 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.015985967 RMS 0.004967575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011797309 RMS 0.002304987 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 55 out of 61 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= -1.76D-07 DEPred=-1.73D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.02D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00200 0.00224 0.01275 0.04913 0.06199 Eigenvalues --- 0.06393 0.06691 0.07139 0.12671 0.13227 Eigenvalues --- 0.14430 0.15648 0.17212 0.17546 0.17894 Eigenvalues --- 0.19634 0.20938 0.25395 0.31152 0.32213 Eigenvalues --- 0.33354 0.33493 0.33909 0.34340 0.35069 Eigenvalues --- 0.35689 0.37652 0.41422 0.873321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.39988600D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17715 -0.12058 -0.05657 Iteration 1 RMS(Cart)= 0.00012491 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75816 -0.00000 -0.00001 -0.00000 -0.00001 2.75815 R2 2.07121 0.00000 0.00002 -0.00002 0.00000 2.07122 R3 2.05549 -0.00000 -0.00001 0.00000 -0.00000 2.05548 R4 2.06339 -0.00000 -0.00002 0.00001 -0.00000 2.06339 R5 2.59406 -0.00000 0.00003 -0.00005 -0.00002 2.59404 R6 2.75234 0.00001 -0.00000 0.00003 0.00002 2.75236 R7 2.29196 0.00000 -0.00000 0.00001 0.00001 2.29196 R8 2.08968 -0.00000 -0.00000 0.00000 0.00000 2.08968 R9 2.07307 -0.00000 0.00000 -0.00000 -0.00000 2.07307 R10 2.06372 0.00000 -0.00000 0.00001 0.00001 2.06373 R11 2.05950 -0.00000 0.00000 -0.00001 -0.00000 2.05950 A1 1.92811 -0.00000 -0.00000 0.00000 0.00000 1.92811 A2 1.89866 -0.00000 0.00003 -0.00003 0.00000 1.89867 A3 1.92670 0.00000 -0.00003 0.00002 -0.00001 1.92669 A4 1.91213 0.00000 -0.00002 0.00002 0.00001 1.91213 A5 1.89606 -0.00000 -0.00002 0.00001 -0.00001 1.89605 A6 1.90199 -0.00000 0.00004 -0.00003 0.00001 1.90200 A7 2.06634 -0.00061 -0.00005 0.00010 0.00005 2.06639 A8 2.00173 0.00262 0.00009 -0.00008 0.00000 2.00173 A9 2.06709 -0.00061 0.00002 0.00000 0.00002 2.06712 A10 2.18850 0.00041 -0.00007 0.00007 0.00000 2.18851 A11 1.96393 0.00041 0.00003 -0.00003 0.00000 1.96393 A12 2.12242 0.00041 0.00005 -0.00006 -0.00001 2.12241 A13 1.95554 0.00000 0.00005 -0.00003 0.00001 1.95555 A14 1.91439 0.00000 -0.00003 0.00004 0.00001 1.91439 A15 1.91771 0.00000 0.00001 0.00001 0.00001 1.91772 A16 1.88925 -0.00000 -0.00002 0.00001 -0.00001 1.88924 A17 1.90006 -0.00000 0.00002 -0.00004 -0.00002 1.90004 A18 1.88536 -0.00000 -0.00002 0.00002 -0.00001 1.88536 D1 -1.62494 -0.00113 0.00003 0.00012 0.00015 -1.62479 D2 0.95104 0.00113 0.00015 0.00015 0.00029 0.95133 D3 0.47455 -0.00113 0.00003 0.00013 0.00016 0.47471 D4 3.05052 0.00113 0.00014 0.00016 0.00031 3.05083 D5 2.56074 -0.00112 0.00008 0.00009 0.00017 2.56091 D6 -1.14647 0.00113 0.00019 0.00012 0.00031 -1.14616 D7 -0.62832 0.01180 0.00000 0.00000 -0.00000 -0.62832 D8 2.65047 0.00171 -0.00010 0.00011 0.00001 2.65048 D9 3.10014 0.00842 -0.00014 0.00000 -0.00014 3.10000 D10 0.09573 -0.00167 -0.00024 0.00010 -0.00013 0.09560 D11 -0.90056 -0.00113 -0.00003 0.00004 0.00001 -0.90055 D12 1.19804 -0.00113 -0.00004 0.00006 0.00001 1.19805 D13 -3.01509 -0.00113 -0.00008 0.00010 0.00002 -3.01507 D14 1.67515 0.00113 0.00006 0.00010 0.00016 1.67532 D15 -2.50943 0.00113 0.00004 0.00012 0.00017 -2.50927 D16 -0.43937 0.00113 0.00000 0.00017 0.00017 -0.43920 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-2.422107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4596 -DE/DX = 0.0 ! ! R2 R(1,5) 1.096 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3727 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4565 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2129 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1058 -DE/DX = 0.0 ! ! R9 R(9,10) 1.097 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4727 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.7853 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.3919 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.5568 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.6364 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.9761 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3926 -DE/DX = -0.0006 ! ! A8 A(1,2,9) 114.6906 -DE/DX = 0.0026 ! ! A9 A(3,2,9) 118.4358 -DE/DX = -0.0006 ! ! A10 A(2,3,4) 125.3921 -DE/DX = 0.0004 ! ! A11 A(2,3,8) 112.525 -DE/DX = 0.0004 ! ! A12 A(4,3,8) 121.6057 -DE/DX = 0.0004 ! ! A13 A(2,9,10) 112.0439 -DE/DX = 0.0 ! ! A14 A(2,9,11) 109.6863 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.8765 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2462 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8652 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.0234 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -93.1021 -DE/DX = -0.0011 ! ! D2 D(5,1,2,9) 54.4904 -DE/DX = 0.0011 ! ! D3 D(6,1,2,3) 27.1896 -DE/DX = -0.0011 ! ! D4 D(6,1,2,9) 174.7821 -DE/DX = 0.0011 ! ! D5 D(7,1,2,3) 146.7194 -DE/DX = -0.0011 ! ! D6 D(7,1,2,9) -65.6881 -DE/DX = 0.0011 ! ! D7 D(1,2,3,4) -35.9998 -DE/DX = 0.0118 ! ! D8 D(1,2,3,8) 151.8605 -DE/DX = 0.0017 ! ! D9 D(9,2,3,4) 177.6248 -DE/DX = 0.0084 ! ! D10 D(9,2,3,8) 5.4852 -DE/DX = -0.0017 ! ! D11 D(1,2,9,10) -51.5984 -DE/DX = -0.0011 ! ! D12 D(1,2,9,11) 68.6425 -DE/DX = -0.0011 ! ! D13 D(1,2,9,12) -172.7519 -DE/DX = -0.0011 ! ! D14 D(3,2,9,10) 95.9793 -DE/DX = 0.0011 ! ! D15 D(3,2,9,11) -143.7798 -DE/DX = 0.0011 ! ! D16 D(3,2,9,12) -25.1742 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01372389 RMS(Int)= 0.01009614 Iteration 2 RMS(Cart)= 0.00027146 RMS(Int)= 0.01009324 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.01009324 Iteration 1 RMS(Cart)= 0.00571268 RMS(Int)= 0.00422311 Iteration 2 RMS(Cart)= 0.00238621 RMS(Int)= 0.00470932 Iteration 3 RMS(Cart)= 0.00099831 RMS(Int)= 0.00515485 Iteration 4 RMS(Cart)= 0.00041795 RMS(Int)= 0.00537259 Iteration 5 RMS(Cart)= 0.00017503 RMS(Int)= 0.00546845 Iteration 6 RMS(Cart)= 0.00007331 RMS(Int)= 0.00550937 Iteration 7 RMS(Cart)= 0.00003071 RMS(Int)= 0.00552664 Iteration 8 RMS(Cart)= 0.00001286 RMS(Int)= 0.00553390 Iteration 9 RMS(Cart)= 0.00000539 RMS(Int)= 0.00553695 Iteration 10 RMS(Cart)= 0.00000226 RMS(Int)= 0.00553822 Iteration 11 RMS(Cart)= 0.00000095 RMS(Int)= 0.00553876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255832 -0.578269 0.129342 2 7 0 -0.050103 -0.231124 1.532012 3 6 0 1.239199 -0.075957 1.976958 4 8 0 2.210763 -0.654639 1.538090 5 1 0 -0.411442 0.325787 -0.470491 6 1 0 0.622076 -1.108758 -0.232615 7 1 0 -1.130118 -1.223413 0.021364 8 1 0 1.313177 0.616350 2.836061 9 6 0 -1.091499 0.579118 2.148757 10 1 0 -1.313517 1.479749 1.563061 11 1 0 -2.009222 -0.006238 2.236956 12 1 0 -0.784168 0.877393 3.150924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459561 0.000000 3 C 2.429222 1.372717 0.000000 4 O 2.841565 2.300199 1.213019 0.000000 5 H 1.096052 2.109677 2.979265 3.445518 0.000000 6 H 1.087729 2.082300 2.515896 2.421889 1.784002 7 H 1.091900 2.105499 3.279430 3.712876 1.777199 8 H 3.348915 2.068161 1.105812 2.026278 3.740592 9 C 2.473038 1.456493 2.427095 3.577709 2.717924 10 H 2.722074 2.127032 3.017928 4.120289 2.506133 11 H 2.800648 2.094198 3.259555 4.326328 3.161235 12 H 3.395298 2.094884 2.526081 3.730679 3.682098 6 7 8 9 10 6 H 0.000000 7 H 1.774214 0.000000 8 H 3.587533 4.156554 0.000000 9 C 3.384700 2.788621 2.501247 0.000000 10 H 3.697478 3.117298 3.043930 1.097027 0.000000 11 H 3.773335 2.676412 3.432911 1.092079 1.773781 12 H 4.167812 3.785130 2.136853 1.089844 1.778863 11 12 11 H 0.000000 12 H 1.765474 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8594188 4.1983320 2.9781260 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4508701785 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.17D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.023823 0.009535 -0.007880 Rot= 0.999990 -0.000579 -0.002941 -0.003345 Ang= -0.51 deg. 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) = -248.590608796 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001423882 -0.006755838 0.002410775 2 7 0.003901740 0.013656883 -0.003078660 3 6 -0.001076020 -0.007517353 0.004388022 4 8 0.000588001 0.004179063 -0.004135634 5 1 0.000076663 -0.000034113 -0.000008953 6 1 0.000006531 0.000368652 0.000300974 7 1 -0.000132381 0.000065526 0.000059027 8 1 -0.000705189 -0.002607960 0.001742562 9 6 -0.001307498 -0.001385015 -0.001520280 10 1 0.000155791 -0.000091967 -0.000052124 11 1 -0.000261220 0.000211290 0.000100221 12 1 0.000177464 -0.000089168 -0.000205931 ------------------------------------------------------------------- Cartesian Forces: Max 0.013656883 RMS 0.003305312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006483927 RMS 0.001574663 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00200 0.00224 0.01268 0.04885 0.06199 Eigenvalues --- 0.06393 0.06691 0.07138 0.12670 0.13226 Eigenvalues --- 0.14434 0.15653 0.17216 0.17553 0.17885 Eigenvalues --- 0.19589 0.20942 0.25394 0.31156 0.32218 Eigenvalues --- 0.33354 0.33492 0.33909 0.34339 0.35072 Eigenvalues --- 0.35688 0.37665 0.41427 0.873331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.04546968D-04 EMin= 1.99520141D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02441902 RMS(Int)= 0.00060851 Iteration 2 RMS(Cart)= 0.00061013 RMS(Int)= 0.00021598 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00021598 Iteration 1 RMS(Cart)= 0.00003315 RMS(Int)= 0.00002528 Iteration 2 RMS(Cart)= 0.00001394 RMS(Int)= 0.00002819 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00003087 Iteration 4 RMS(Cart)= 0.00000247 RMS(Int)= 0.00003219 Iteration 5 RMS(Cart)= 0.00000104 RMS(Int)= 0.00003277 Iteration 6 RMS(Cart)= 0.00000044 RMS(Int)= 0.00003302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75817 -0.00093 0.00000 -0.00327 -0.00327 2.75490 R2 2.07124 -0.00003 0.00000 -0.00035 -0.00035 2.07088 R3 2.05551 -0.00027 0.00000 -0.00018 -0.00018 2.05533 R4 2.06339 0.00006 0.00000 0.00039 0.00039 2.06378 R5 2.59406 -0.00115 0.00000 -0.00645 -0.00645 2.58761 R6 2.75237 -0.00058 0.00000 -0.00396 -0.00396 2.74841 R7 2.29227 -0.00003 0.00000 0.00129 0.00129 2.29356 R8 2.08968 -0.00033 0.00000 -0.00051 -0.00051 2.08918 R9 2.07308 -0.00008 0.00000 -0.00058 -0.00058 2.07250 R10 2.06373 0.00011 0.00000 0.00037 0.00037 2.06410 R11 2.05951 -0.00016 0.00000 0.00019 0.00019 2.05970 A1 1.92812 0.00007 0.00000 -0.00008 -0.00008 1.92804 A2 1.89867 -0.00045 0.00000 -0.00126 -0.00126 1.89741 A3 1.92669 0.00001 0.00000 0.00046 0.00046 1.92715 A4 1.91213 0.00004 0.00000 -0.00109 -0.00110 1.91104 A5 1.89605 0.00002 0.00000 -0.00015 -0.00015 1.89590 A6 1.90200 0.00032 0.00000 0.00216 0.00216 1.90416 A7 2.06096 0.00064 0.00000 0.01287 0.01270 2.07366 A8 2.02469 -0.00099 0.00000 -0.01184 -0.01224 2.01245 A9 2.06170 0.00158 0.00000 0.01774 0.01761 2.07930 A10 2.19085 -0.00033 0.00000 0.00075 0.00000 2.19085 A11 1.96646 -0.00009 0.00000 -0.00457 -0.00533 1.96113 A12 2.12488 0.00052 0.00000 0.00085 0.00009 2.12497 A13 1.95555 -0.00031 0.00000 -0.00320 -0.00320 1.95235 A14 1.91439 0.00063 0.00000 0.00314 0.00314 1.91753 A15 1.91772 -0.00037 0.00000 -0.00089 -0.00089 1.91683 A16 1.88924 -0.00009 0.00000 0.00018 0.00018 1.88943 A17 1.90004 0.00016 0.00000 -0.00047 -0.00048 1.89956 A18 1.88536 -0.00000 0.00000 0.00139 0.00138 1.88675 D1 -1.63477 -0.00129 0.00000 -0.03868 -0.03857 -1.67334 D2 0.96131 0.00145 0.00000 0.00106 0.00095 0.96226 D3 0.46474 -0.00149 0.00000 -0.04087 -0.04076 0.42397 D4 3.06081 0.00125 0.00000 -0.00113 -0.00124 3.05958 D5 2.55093 -0.00137 0.00000 -0.03873 -0.03863 2.51230 D6 -1.13618 0.00137 0.00000 0.00100 0.00090 -1.13528 D7 -0.52360 0.00648 0.00000 0.00000 0.00000 -0.52360 D8 2.66535 0.00408 0.00000 0.07110 0.07125 2.73660 D9 -3.10805 0.00450 0.00000 -0.03128 -0.03165 -3.13970 D10 0.08090 0.00209 0.00000 0.03983 0.03960 0.12050 D11 -0.91054 -0.00135 0.00000 -0.00807 -0.00800 -0.91854 D12 1.18806 -0.00124 0.00000 -0.00780 -0.00773 1.18033 D13 -3.02506 -0.00108 0.00000 -0.00473 -0.00466 -3.02972 D14 1.68530 0.00109 0.00000 0.03009 0.03003 1.71533 D15 -2.49928 0.00120 0.00000 0.03037 0.03030 -2.46898 D16 -0.42922 0.00136 0.00000 0.03344 0.03337 -0.39585 Item Value Threshold Converged? Maximum Force 0.003168 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.073952 0.001800 NO RMS Displacement 0.024402 0.001200 NO Predicted change in Energy=-3.027485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259859 -0.571705 0.131481 2 7 0 -0.036615 -0.209983 1.525967 3 6 0 1.249843 -0.069146 1.973383 4 8 0 2.214732 -0.668798 1.546212 5 1 0 -0.442555 0.324370 -0.472332 6 1 0 0.622747 -1.086661 -0.241039 7 1 0 -1.123818 -1.233893 0.043266 8 1 0 1.315739 0.577216 2.867868 9 6 0 -1.090301 0.583438 2.138745 10 1 0 -1.329070 1.473815 1.544590 11 1 0 -1.997859 -0.016516 2.235991 12 1 0 -0.783670 0.897863 3.136289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457832 0.000000 3 C 2.434003 1.369303 0.000000 4 O 2.852102 2.297712 1.213700 0.000000 5 H 1.095864 2.107966 3.000098 3.481677 0.000000 6 H 1.087632 2.079816 2.516397 2.429669 1.783079 7 H 1.092108 2.104472 3.273569 3.704604 1.777116 8 H 3.360111 2.061369 1.105545 2.026700 3.783182 9 C 2.460305 1.454397 2.435054 3.583634 2.702668 10 H 2.706334 2.122725 3.035685 4.141174 2.484976 11 H 2.785290 2.094765 3.258727 4.318239 3.141685 12 H 3.385688 2.092498 2.534291 3.738072 3.669796 6 7 8 9 10 6 H 0.000000 7 H 1.775668 0.000000 8 H 3.593609 4.148485 0.000000 9 C 3.374483 2.773958 2.514098 0.000000 10 H 3.681588 3.102867 3.090302 1.096722 0.000000 11 H 3.761444 2.655936 3.425160 1.092274 1.773809 12 H 4.162053 3.771852 2.140650 1.089945 1.778394 11 12 11 H 0.000000 12 H 1.766601 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9257100 4.1786701 2.9722433 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4904587537 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.03D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.011772 0.004249 -0.002942 Rot= 0.999998 0.000633 0.000680 0.001809 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.590915477 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258737 -0.006884115 0.001656798 2 7 0.000718731 0.013643114 -0.006046541 3 6 -0.001948139 -0.013420169 0.010188469 4 8 0.001245674 0.006526488 -0.006065873 5 1 -0.000029398 0.000003651 -0.000017086 6 1 -0.000020943 0.000002650 0.000019743 7 1 0.000002800 0.000017889 0.000021333 8 1 -0.000000125 0.000007455 -0.000022667 9 6 -0.000103505 0.000018289 0.000210564 10 1 -0.000043854 0.000039397 0.000042883 11 1 -0.000038355 0.000003592 0.000031868 12 1 -0.000041622 0.000041759 -0.000019492 ------------------------------------------------------------------- Cartesian Forces: Max 0.013643114 RMS 0.004223373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009789652 RMS 0.001918797 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.07D-04 DEPred=-3.03D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 5.0454D+00 3.8091D-01 Trust test= 1.01D+00 RLast= 1.27D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00225 0.01246 0.04955 0.06202 Eigenvalues --- 0.06390 0.06701 0.07133 0.12667 0.13224 Eigenvalues --- 0.14447 0.15658 0.17219 0.17564 0.17884 Eigenvalues --- 0.19551 0.20942 0.25366 0.31280 0.32220 Eigenvalues --- 0.33355 0.33495 0.33909 0.34331 0.35099 Eigenvalues --- 0.35709 0.37653 0.41470 0.873271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.38515841D-06 EMin= 1.98911018D-03 Quartic linear search produced a step of 0.01484. Iteration 1 RMS(Cart)= 0.00576389 RMS(Int)= 0.00001907 Iteration 2 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75490 0.00006 -0.00005 -0.00024 -0.00029 2.75461 R2 2.07088 0.00002 -0.00001 0.00006 0.00006 2.07094 R3 2.05533 -0.00002 -0.00000 -0.00012 -0.00012 2.05521 R4 2.06378 -0.00002 0.00001 0.00005 0.00005 2.06384 R5 2.58761 -0.00003 -0.00010 -0.00030 -0.00040 2.58721 R6 2.74841 0.00033 -0.00006 0.00055 0.00049 2.74890 R7 2.29356 -0.00010 0.00002 0.00001 0.00003 2.29359 R8 2.08918 -0.00001 -0.00001 -0.00000 -0.00001 2.08917 R9 2.07250 0.00002 -0.00001 -0.00001 -0.00002 2.07248 R10 2.06410 0.00003 0.00001 0.00019 0.00019 2.06429 R11 2.05970 -0.00002 0.00000 -0.00002 -0.00002 2.05968 A1 1.92804 0.00003 -0.00000 -0.00010 -0.00010 1.92794 A2 1.89741 -0.00001 -0.00002 -0.00015 -0.00017 1.89723 A3 1.92715 -0.00004 0.00001 0.00016 0.00016 1.92731 A4 1.91104 0.00001 -0.00002 0.00045 0.00043 1.91147 A5 1.89590 -0.00001 -0.00000 -0.00033 -0.00033 1.89556 A6 1.90416 0.00001 0.00003 -0.00002 0.00001 1.90417 A7 2.07366 -0.00056 0.00019 0.00075 0.00093 2.07459 A8 2.01245 0.00215 -0.00018 0.00198 0.00179 2.01424 A9 2.07930 -0.00053 0.00026 0.00082 0.00106 2.08037 A10 2.19085 0.00014 0.00000 -0.00045 -0.00046 2.19039 A11 1.96113 0.00037 -0.00008 0.00025 0.00016 1.96130 A12 2.12497 0.00037 0.00000 0.00023 0.00022 2.12519 A13 1.95235 0.00008 -0.00005 0.00027 0.00022 1.95257 A14 1.91753 0.00003 0.00005 0.00053 0.00058 1.91811 A15 1.91683 0.00005 -0.00001 -0.00003 -0.00004 1.91679 A16 1.88943 -0.00004 0.00000 -0.00007 -0.00006 1.88936 A17 1.89956 -0.00008 -0.00001 -0.00054 -0.00055 1.89902 A18 1.88675 -0.00004 0.00002 -0.00020 -0.00018 1.88657 D1 -1.67334 -0.00100 -0.00057 -0.01018 -0.01075 -1.68409 D2 0.96226 0.00097 0.00001 -0.00290 -0.00288 0.95938 D3 0.42397 -0.00098 -0.00060 -0.00978 -0.01038 0.41359 D4 3.05958 0.00100 -0.00002 -0.00250 -0.00252 3.05706 D5 2.51230 -0.00099 -0.00057 -0.00980 -0.01037 2.50193 D6 -1.13528 0.00099 0.00001 -0.00252 -0.00251 -1.13779 D7 -0.52360 0.00979 0.00000 0.00000 0.00000 -0.52360 D8 2.73660 0.00141 0.00106 -0.00032 0.00074 2.73734 D9 -3.13970 0.00696 -0.00047 -0.00790 -0.00837 3.13511 D10 0.12050 -0.00141 0.00059 -0.00821 -0.00763 0.11287 D11 -0.91854 -0.00099 -0.00012 0.00599 0.00587 -0.91267 D12 1.18033 -0.00097 -0.00011 0.00645 0.00633 1.18666 D13 -3.02972 -0.00098 -0.00007 0.00651 0.00644 -3.02328 D14 1.71533 0.00099 0.00045 0.01328 0.01373 1.72906 D15 -2.46898 0.00100 0.00045 0.01373 0.01418 -2.45480 D16 -0.39585 0.00100 0.00050 0.01380 0.01429 -0.38156 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.015341 0.001800 NO RMS Displacement 0.005765 0.001200 NO Predicted change in Energy=-1.601571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258906 -0.569981 0.129834 2 7 0 -0.036304 -0.206928 1.523917 3 6 0 1.249432 -0.071555 1.974441 4 8 0 2.212212 -0.676917 1.550535 5 1 0 -0.446799 0.325126 -0.473874 6 1 0 0.625911 -1.080681 -0.243114 7 1 0 -1.119721 -1.236384 0.042282 8 1 0 1.316177 0.575442 2.868397 9 6 0 -1.090662 0.584473 2.138767 10 1 0 -1.336415 1.471443 1.542389 11 1 0 -1.995321 -0.018764 2.243561 12 1 0 -0.780290 0.904725 3.133285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457679 0.000000 3 C 2.434356 1.369093 0.000000 4 O 2.852411 2.297263 1.213714 0.000000 5 H 1.095894 2.107785 3.004796 3.488934 0.000000 6 H 1.087568 2.079512 2.514888 2.428282 1.783325 7 H 1.092136 2.104476 3.271537 3.699947 1.776951 8 H 3.360448 2.061293 1.105539 2.026830 3.787019 9 C 2.461787 1.454657 2.435861 3.584145 2.703278 10 H 2.706243 2.123101 3.042058 4.148284 2.484104 11 H 2.790488 2.095482 3.256323 4.314717 3.146527 12 H 3.386343 2.092690 2.532946 3.736543 3.668616 6 7 8 9 10 6 H 0.000000 7 H 1.775648 0.000000 8 H 3.591756 4.147679 0.000000 9 C 3.375310 2.776979 2.515018 0.000000 10 H 3.681315 3.103160 3.097960 1.096711 0.000000 11 H 3.765910 2.663626 3.421918 1.092376 1.773843 12 H 4.161647 3.775428 2.138637 1.089935 1.778030 11 12 11 H 0.000000 12 H 1.766562 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9204855 4.1781749 2.9711098 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4755147538 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.03D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.003250 0.000719 0.000084 Rot= 0.999999 -0.000215 0.000613 0.001038 Ang= -0.14 deg. 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) = -248.590917354 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077536 -0.006801491 0.001712664 2 7 0.000587342 0.013778540 -0.005843707 3 6 -0.002101788 -0.013524094 0.010245607 4 8 0.001424655 0.006606200 -0.006122064 5 1 0.000003102 -0.000012737 0.000014146 6 1 0.000004624 -0.000028575 0.000010685 7 1 -0.000001531 -0.000011041 -0.000018920 8 1 0.000010116 0.000019088 -0.000037522 9 6 0.000002254 -0.000025832 0.000046244 10 1 0.000010911 -0.000006140 0.000004992 11 1 -0.000008845 0.000001986 -0.000008447 12 1 -0.000008376 0.000004097 -0.000003678 ------------------------------------------------------------------- Cartesian Forces: Max 0.013778540 RMS 0.004245883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009863345 RMS 0.001932586 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 56 out of 61 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 DE= -1.88D-06 DEPred=-1.60D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 5.0454D+00 1.0383D-01 Trust test= 1.17D+00 RLast= 3.46D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00195 0.00225 0.01072 0.05025 0.06202 Eigenvalues --- 0.06398 0.06685 0.07159 0.12655 0.13226 Eigenvalues --- 0.14448 0.15661 0.17254 0.17663 0.17904 Eigenvalues --- 0.19535 0.21024 0.25231 0.31344 0.32254 Eigenvalues --- 0.33356 0.33447 0.33918 0.34383 0.35210 Eigenvalues --- 0.35669 0.37959 0.41494 0.872431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.02112451D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87301 0.12699 Iteration 1 RMS(Cart)= 0.00125245 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75461 0.00005 0.00004 0.00005 0.00008 2.75470 R2 2.07094 -0.00002 -0.00001 -0.00002 -0.00003 2.07091 R3 2.05521 0.00001 0.00002 0.00001 0.00002 2.05523 R4 2.06384 0.00001 -0.00001 0.00001 0.00000 2.06384 R5 2.58721 0.00004 0.00005 0.00002 0.00007 2.58728 R6 2.74890 0.00001 -0.00006 0.00006 -0.00000 2.74890 R7 2.29359 -0.00003 -0.00000 -0.00002 -0.00003 2.29356 R8 2.08917 -0.00002 0.00000 -0.00006 -0.00006 2.08911 R9 2.07248 -0.00001 0.00000 0.00000 0.00000 2.07249 R10 2.06429 0.00001 -0.00002 0.00002 -0.00000 2.06429 R11 2.05968 -0.00000 0.00000 -0.00003 -0.00002 2.05965 A1 1.92794 -0.00001 0.00001 0.00006 0.00007 1.92801 A2 1.89723 -0.00002 0.00002 -0.00010 -0.00008 1.89715 A3 1.92731 0.00003 -0.00002 0.00002 -0.00000 1.92731 A4 1.91147 0.00002 -0.00006 0.00014 0.00009 1.91156 A5 1.89556 -0.00001 0.00004 -0.00002 0.00003 1.89559 A6 1.90417 -0.00002 -0.00000 -0.00010 -0.00010 1.90407 A7 2.07459 -0.00049 -0.00012 0.00008 -0.00003 2.07455 A8 2.01424 0.00200 -0.00023 0.00045 0.00022 2.01446 A9 2.08037 -0.00049 -0.00014 0.00013 -0.00001 2.08036 A10 2.19039 0.00028 0.00006 -0.00014 -0.00008 2.19031 A11 1.96130 0.00032 -0.00002 0.00012 0.00010 1.96140 A12 2.12519 0.00031 -0.00003 0.00008 0.00005 2.12524 A13 1.95257 -0.00001 -0.00003 0.00006 0.00003 1.95261 A14 1.91811 0.00000 -0.00007 0.00001 -0.00007 1.91804 A15 1.91679 0.00002 0.00000 0.00007 0.00008 1.91687 A16 1.88936 0.00000 0.00001 -0.00004 -0.00004 1.88933 A17 1.89902 -0.00000 0.00007 -0.00011 -0.00005 1.89897 A18 1.88657 -0.00000 0.00002 0.00001 0.00003 1.88660 D1 -1.68409 -0.00097 0.00137 0.00062 0.00198 -1.68211 D2 0.95938 0.00098 0.00037 0.00199 0.00235 0.96173 D3 0.41359 -0.00096 0.00132 0.00076 0.00208 0.41567 D4 3.05706 0.00099 0.00032 0.00213 0.00245 3.05951 D5 2.50193 -0.00097 0.00132 0.00059 0.00191 2.50383 D6 -1.13779 0.00097 0.00032 0.00196 0.00227 -1.13551 D7 -0.52360 0.00986 -0.00000 0.00000 0.00000 -0.52360 D8 2.73734 0.00135 -0.00009 -0.00058 -0.00067 2.73667 D9 3.13511 0.00713 0.00106 -0.00150 -0.00045 3.13467 D10 0.11287 -0.00139 0.00097 -0.00209 -0.00112 0.11175 D11 -0.91267 -0.00098 -0.00075 -0.00084 -0.00158 -0.91425 D12 1.18666 -0.00099 -0.00080 -0.00085 -0.00165 1.18501 D13 -3.02328 -0.00098 -0.00082 -0.00078 -0.00160 -3.02488 D14 1.72906 0.00097 -0.00174 0.00052 -0.00122 1.72783 D15 -2.45480 0.00097 -0.00180 0.00051 -0.00129 -2.45609 D16 -0.38156 0.00098 -0.00182 0.00058 -0.00124 -0.38280 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003624 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-1.261925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258889 -0.570119 0.129817 2 7 0 -0.036245 -0.206730 1.523853 3 6 0 1.249550 -0.071023 1.974221 4 8 0 2.212328 -0.676329 1.550275 5 1 0 -0.445010 0.324945 -0.474476 6 1 0 0.625222 -1.082598 -0.242397 7 1 0 -1.120754 -1.235163 0.042250 8 1 0 1.316461 0.576683 2.867614 9 6 0 -1.090767 0.584188 2.139039 10 1 0 -1.336077 1.471871 1.543539 11 1 0 -1.995578 -0.019032 2.242614 12 1 0 -0.780927 0.903306 3.134073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457723 0.000000 3 C 2.434401 1.369129 0.000000 4 O 2.852349 2.297237 1.213700 0.000000 5 H 1.095879 2.107863 3.004071 3.487637 0.000000 6 H 1.087580 2.079500 2.515247 2.428504 1.783378 7 H 1.092137 2.104515 3.272014 3.700793 1.776956 8 H 3.360418 2.061369 1.105509 2.026819 3.786254 9 C 2.461994 1.454655 2.435887 3.584129 2.704565 10 H 2.707151 2.123124 3.041624 4.148010 2.486328 11 H 2.789927 2.095432 3.256622 4.314840 3.147246 12 H 3.386600 2.092736 2.533261 3.736742 3.670010 6 7 8 9 10 6 H 0.000000 7 H 1.775593 0.000000 8 H 3.592101 4.147949 0.000000 9 C 3.375504 2.776231 2.515079 0.000000 10 H 3.682605 3.102945 3.096852 1.096713 0.000000 11 H 3.764976 2.661934 3.422733 1.092375 1.773820 12 H 4.161925 3.774639 2.139328 1.089922 1.777993 11 12 11 H 0.000000 12 H 1.766573 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9194927 4.1782788 2.9710598 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4734238601 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.03D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000248 0.000117 -0.000043 Rot= 1.000000 0.000008 -0.000047 -0.000094 Ang= 0.01 deg. 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) = -248.590917495 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086820 -0.006808364 0.001750485 2 7 0.000599029 0.013727361 -0.005809806 3 6 -0.002134730 -0.013483323 0.010172327 4 8 0.001443853 0.006586243 -0.006112240 5 1 0.000002570 -0.000005325 0.000005340 6 1 0.000002210 -0.000006567 0.000002051 7 1 -0.000000571 -0.000004745 -0.000004071 8 1 0.000001560 0.000001963 -0.000004443 9 6 -0.000000571 -0.000007291 0.000001921 10 1 0.000001454 -0.000001558 0.000000578 11 1 -0.000002147 0.000000540 -0.000001147 12 1 0.000000523 0.000001068 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.013727361 RMS 0.004231611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009837388 RMS 0.001927457 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 56 out of 61 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= -1.41D-07 DEPred=-1.26D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.57D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00189 0.00223 0.00988 0.05030 0.06202 Eigenvalues --- 0.06395 0.06638 0.07115 0.12638 0.13229 Eigenvalues --- 0.14468 0.15762 0.17225 0.17637 0.17910 Eigenvalues --- 0.19524 0.21253 0.25337 0.31525 0.32230 Eigenvalues --- 0.33321 0.33406 0.33867 0.34397 0.35283 Eigenvalues --- 0.35644 0.37780 0.41369 0.871841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.69450964D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21105 -0.19330 -0.01774 Iteration 1 RMS(Cart)= 0.00020620 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75470 0.00001 0.00001 0.00001 0.00002 2.75472 R2 2.07091 -0.00001 -0.00000 -0.00002 -0.00002 2.07089 R3 2.05523 0.00000 0.00000 0.00001 0.00001 2.05524 R4 2.06384 0.00000 0.00000 0.00000 0.00001 2.06385 R5 2.58728 0.00000 0.00001 -0.00001 -0.00001 2.58727 R6 2.74890 -0.00000 0.00001 -0.00002 -0.00002 2.74888 R7 2.29356 -0.00000 -0.00001 0.00000 -0.00000 2.29356 R8 2.08911 -0.00000 -0.00001 0.00001 -0.00001 2.08910 R9 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07248 R10 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R11 2.05965 -0.00000 -0.00001 0.00000 -0.00000 2.05965 A1 1.92801 -0.00000 0.00001 -0.00001 0.00000 1.92802 A2 1.89715 -0.00000 -0.00002 -0.00001 -0.00003 1.89712 A3 1.92731 0.00001 0.00000 0.00001 0.00002 1.92732 A4 1.91156 0.00000 0.00003 -0.00000 0.00002 1.91158 A5 1.89559 0.00000 -0.00000 0.00003 0.00002 1.89561 A6 1.90407 -0.00000 -0.00002 -0.00002 -0.00004 1.90403 A7 2.07455 -0.00047 0.00001 0.00003 0.00004 2.07460 A8 2.01446 0.00197 0.00008 -0.00007 0.00000 2.01446 A9 2.08036 -0.00048 0.00002 0.00002 0.00004 2.08040 A10 2.19031 0.00030 -0.00002 0.00003 0.00000 2.19032 A11 1.96140 0.00030 0.00002 -0.00002 0.00000 1.96140 A12 2.12524 0.00030 0.00001 -0.00001 -0.00000 2.12524 A13 1.95261 -0.00000 0.00001 -0.00001 -0.00000 1.95261 A14 1.91804 0.00000 -0.00000 0.00001 0.00000 1.91805 A15 1.91687 0.00000 0.00002 -0.00001 0.00001 1.91688 A16 1.88933 -0.00000 -0.00001 -0.00000 -0.00001 1.88932 A17 1.89897 -0.00000 -0.00002 0.00000 -0.00001 1.89896 A18 1.88660 0.00000 0.00000 0.00001 0.00001 1.88662 D1 -1.68211 -0.00097 0.00023 0.00011 0.00034 -1.68176 D2 0.96173 0.00097 0.00045 0.00008 0.00052 0.96225 D3 0.41567 -0.00097 0.00026 0.00010 0.00035 0.41602 D4 3.05951 0.00097 0.00047 0.00006 0.00053 3.06004 D5 2.50383 -0.00097 0.00022 0.00008 0.00030 2.50413 D6 -1.13551 0.00097 0.00044 0.00004 0.00048 -1.13504 D7 -0.52360 0.00984 0.00000 0.00000 0.00000 -0.52360 D8 2.73667 0.00137 -0.00013 0.00006 -0.00007 2.73660 D9 3.13467 0.00713 -0.00024 0.00007 -0.00018 3.13449 D10 0.11175 -0.00134 -0.00037 0.00012 -0.00025 0.11150 D11 -0.91425 -0.00098 -0.00023 0.00010 -0.00012 -0.91437 D12 1.18501 -0.00098 -0.00024 0.00010 -0.00014 1.18488 D13 -3.02488 -0.00098 -0.00022 0.00011 -0.00011 -3.02499 D14 1.72783 0.00098 -0.00001 0.00007 0.00006 1.72789 D15 -2.45609 0.00098 -0.00002 0.00007 0.00005 -2.45604 D16 -0.38280 0.00098 -0.00001 0.00008 0.00007 -0.38273 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-8.306429D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4577 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3691 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4547 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2137 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1055 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0967 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0924 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.467 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.6988 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4266 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.5244 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.6092 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.0951 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8632 -DE/DX = -0.0005 ! ! A8 A(1,2,9) 115.42 -DE/DX = 0.002 ! ! A9 A(3,2,9) 119.196 -DE/DX = -0.0005 ! ! A10 A(2,3,4) 125.4956 -DE/DX = 0.0003 ! ! A11 A(2,3,8) 112.3798 -DE/DX = 0.0003 ! ! A12 A(4,3,8) 121.767 -DE/DX = 0.0003 ! ! A13 A(2,9,10) 111.8762 -DE/DX = 0.0 ! ! A14 A(2,9,11) 109.8958 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.8284 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2505 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.803 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.0945 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -96.3776 -DE/DX = -0.001 ! ! D2 D(5,1,2,9) 55.1032 -DE/DX = 0.001 ! ! D3 D(6,1,2,3) 23.8162 -DE/DX = -0.001 ! ! D4 D(6,1,2,9) 175.297 -DE/DX = 0.001 ! ! D5 D(7,1,2,3) 143.459 -DE/DX = -0.001 ! ! D6 D(7,1,2,9) -65.0602 -DE/DX = 0.001 ! ! D7 D(1,2,3,4) -29.9999 -DE/DX = 0.0098 ! ! D8 D(1,2,3,8) 156.7998 -DE/DX = 0.0014 ! ! D9 D(9,2,3,4) 179.6031 -DE/DX = 0.0071 ! ! D10 D(9,2,3,8) 6.4028 -DE/DX = -0.0013 ! ! D11 D(1,2,9,10) -52.3826 -DE/DX = -0.001 ! ! D12 D(1,2,9,11) 67.8962 -DE/DX = -0.001 ! ! D13 D(1,2,9,12) -173.3129 -DE/DX = -0.001 ! ! D14 D(3,2,9,10) 98.9976 -DE/DX = 0.001 ! ! D15 D(3,2,9,11) -140.7236 -DE/DX = 0.001 ! ! D16 D(3,2,9,12) -21.9327 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01322348 RMS(Int)= 0.01013595 Iteration 2 RMS(Cart)= 0.00027503 RMS(Int)= 0.01013308 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.01013308 Iteration 1 RMS(Cart)= 0.00554668 RMS(Int)= 0.00427372 Iteration 2 RMS(Cart)= 0.00233540 RMS(Int)= 0.00476682 Iteration 3 RMS(Cart)= 0.00098497 RMS(Int)= 0.00522268 Iteration 4 RMS(Cart)= 0.00041573 RMS(Int)= 0.00544749 Iteration 5 RMS(Cart)= 0.00017553 RMS(Int)= 0.00554734 Iteration 6 RMS(Cart)= 0.00007412 RMS(Int)= 0.00559033 Iteration 7 RMS(Cart)= 0.00003130 RMS(Int)= 0.00560862 Iteration 8 RMS(Cart)= 0.00001322 RMS(Int)= 0.00561637 Iteration 9 RMS(Cart)= 0.00000558 RMS(Int)= 0.00561965 Iteration 10 RMS(Cart)= 0.00000236 RMS(Int)= 0.00562103 Iteration 11 RMS(Cart)= 0.00000100 RMS(Int)= 0.00562162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253692 -0.578445 0.127873 2 7 0 -0.045550 -0.202749 1.520908 3 6 0 1.237964 -0.085525 1.982854 4 8 0 2.211885 -0.635079 1.510694 5 1 0 -0.425395 0.311876 -0.487590 6 1 0 0.631006 -1.101359 -0.228132 7 1 0 -1.119491 -1.237809 0.036187 8 1 0 1.308102 0.559280 2.878091 9 6 0 -1.092723 0.591012 2.144911 10 1 0 -1.332185 1.485706 1.557571 11 1 0 -2.002036 -0.006005 2.244982 12 1 0 -0.778571 0.899097 3.142072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457744 0.000000 3 C 2.430835 1.369139 0.000000 4 O 2.827450 2.298483 1.213864 0.000000 5 H 1.095878 2.107887 3.004627 3.441672 0.000000 6 H 1.087599 2.079513 2.507743 2.395853 1.783406 7 H 1.092143 2.104543 3.267242 3.692631 1.776974 8 H 3.361149 2.062767 1.105506 2.028075 3.793947 9 C 2.477911 1.454650 2.432297 3.581335 2.730074 10 H 2.732746 2.123123 3.042252 4.130418 2.526426 11 H 2.804736 2.095430 3.251559 4.323429 3.170772 12 H 3.397650 2.092739 2.525803 3.736029 3.693780 6 7 8 9 10 6 H 0.000000 7 H 1.775592 0.000000 8 H 3.586755 4.147187 0.000000 9 C 3.386252 2.791420 2.510483 0.000000 10 H 3.706179 3.126881 3.094052 1.096716 0.000000 11 H 3.774786 2.678620 3.417220 1.092380 1.773820 12 H 4.164975 3.785383 2.130579 1.089926 1.777989 11 12 11 H 0.000000 12 H 1.766592 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8704620 4.2049586 2.9758628 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5264438517 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 4.07D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.021901 0.009362 -0.007178 Rot= 0.999990 -0.000520 -0.002765 -0.003552 Ang= -0.52 deg. 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) = -248.592218876 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001577082 -0.005473080 0.002183507 2 7 0.003778068 0.011074886 -0.002372037 3 6 -0.000781230 -0.005019867 0.002312228 4 8 0.000429158 0.003048622 -0.002599999 5 1 0.000098091 -0.000062061 -0.000045477 6 1 0.000014946 0.000367173 0.000234715 7 1 -0.000145744 0.000073354 0.000075914 8 1 -0.000656542 -0.002633221 0.001600949 9 6 -0.001229051 -0.001422790 -0.001249950 10 1 0.000183885 -0.000093902 -0.000051777 11 1 -0.000274056 0.000208093 0.000097836 12 1 0.000159555 -0.000067207 -0.000185909 ------------------------------------------------------------------- Cartesian Forces: Max 0.011074886 RMS 0.002596248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004546314 RMS 0.001257753 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00189 0.00223 0.00984 0.05005 0.06202 Eigenvalues --- 0.06395 0.06638 0.07114 0.12637 0.13228 Eigenvalues --- 0.14471 0.15768 0.17228 0.17645 0.17899 Eigenvalues --- 0.19466 0.21255 0.25337 0.31532 0.32234 Eigenvalues --- 0.33321 0.33405 0.33867 0.34397 0.35288 Eigenvalues --- 0.35644 0.37787 0.41376 0.871841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.73637186D-04 EMin= 1.88786745D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02344968 RMS(Int)= 0.00057426 Iteration 2 RMS(Cart)= 0.00062441 RMS(Int)= 0.00021786 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00021786 Iteration 1 RMS(Cart)= 0.00003293 RMS(Int)= 0.00002628 Iteration 2 RMS(Cart)= 0.00001397 RMS(Int)= 0.00002931 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00003213 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00003353 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.00003416 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75474 -0.00080 0.00000 -0.00342 -0.00342 2.75132 R2 2.07091 -0.00004 0.00000 -0.00005 -0.00005 2.07086 R3 2.05526 -0.00024 0.00000 -0.00033 -0.00033 2.05493 R4 2.06385 0.00006 0.00000 0.00033 0.00033 2.06418 R5 2.58730 -0.00090 0.00000 -0.00592 -0.00592 2.58138 R6 2.74889 -0.00051 0.00000 -0.00309 -0.00309 2.74580 R7 2.29387 -0.00002 0.00000 0.00126 0.00126 2.29513 R8 2.08910 -0.00028 0.00000 -0.00046 -0.00046 2.08864 R9 2.07249 -0.00009 0.00000 -0.00054 -0.00054 2.07196 R10 2.06430 0.00012 0.00000 0.00057 0.00057 2.06487 R11 2.05966 -0.00014 0.00000 0.00006 0.00006 2.05972 A1 1.92802 0.00013 0.00000 0.00064 0.00064 1.92866 A2 1.89713 -0.00038 0.00000 -0.00110 -0.00110 1.89603 A3 1.92732 -0.00004 0.00000 -0.00011 -0.00011 1.92720 A4 1.91158 -0.00002 0.00000 -0.00102 -0.00102 1.91057 A5 1.89561 0.00001 0.00000 -0.00078 -0.00078 1.89483 A6 1.90403 0.00031 0.00000 0.00240 0.00240 1.90644 A7 2.06956 0.00070 0.00000 0.01240 0.01209 2.08165 A8 2.03507 -0.00130 0.00000 -0.00850 -0.00902 2.02605 A9 2.07534 0.00150 0.00000 0.01677 0.01650 2.09183 A10 2.19217 -0.00022 0.00000 0.00069 -0.00001 2.19216 A11 1.96345 -0.00010 0.00000 -0.00333 -0.00403 1.95942 A12 2.12722 0.00034 0.00000 0.00093 0.00023 2.12745 A13 1.95261 -0.00035 0.00000 -0.00275 -0.00275 1.94986 A14 1.91804 0.00063 0.00000 0.00318 0.00318 1.92122 A15 1.91687 -0.00033 0.00000 -0.00051 -0.00052 1.91636 A16 1.88932 -0.00008 0.00000 0.00005 0.00005 1.88937 A17 1.89896 0.00014 0.00000 -0.00100 -0.00100 1.89795 A18 1.88662 -0.00001 0.00000 0.00113 0.00113 1.88775 D1 -1.69209 -0.00108 0.00000 -0.04227 -0.04215 -1.73424 D2 0.97258 0.00124 0.00000 0.00672 0.00661 0.97919 D3 0.40571 -0.00127 0.00000 -0.04382 -0.04371 0.36200 D4 3.07037 0.00105 0.00000 0.00517 0.00506 3.07543 D5 2.49381 -0.00115 0.00000 -0.04163 -0.04151 2.45230 D6 -1.12471 0.00117 0.00000 0.00736 0.00725 -1.11746 D7 -0.41888 0.00455 0.00000 0.00000 0.00000 -0.41888 D8 2.75089 0.00383 0.00000 0.06848 0.06866 2.81955 D9 -3.07245 0.00295 0.00000 -0.04315 -0.04356 -3.11601 D10 0.09732 0.00223 0.00000 0.02533 0.02509 0.12241 D11 -0.92476 -0.00119 0.00000 -0.01189 -0.01182 -0.93658 D12 1.17449 -0.00108 0.00000 -0.01147 -0.01141 1.16309 D13 -3.03537 -0.00091 0.00000 -0.00846 -0.00839 -3.04377 D14 1.73827 0.00091 0.00000 0.03600 0.03594 1.77421 D15 -2.44567 0.00102 0.00000 0.03642 0.03635 -2.40931 D16 -0.37235 0.00119 0.00000 0.03943 0.03936 -0.33298 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.066446 0.001800 NO RMS Displacement 0.023426 0.001200 NO Predicted change in Energy=-2.883609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256288 -0.571291 0.128619 2 7 0 -0.032037 -0.177952 1.512363 3 6 0 1.247800 -0.078168 1.979303 4 8 0 2.214126 -0.654744 1.522298 5 1 0 -0.453764 0.308987 -0.493475 6 1 0 0.632406 -1.080860 -0.236143 7 1 0 -1.112360 -1.246078 0.058165 8 1 0 1.310495 0.524118 2.903924 9 6 0 -1.092030 0.595408 2.136523 10 1 0 -1.350975 1.480930 1.544102 11 1 0 -1.989697 -0.018027 2.245366 12 1 0 -0.778363 0.917677 3.129376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.455937 0.000000 3 C 2.435259 1.366007 0.000000 4 O 2.837649 2.296232 1.214529 0.000000 5 H 1.095850 2.106739 3.026523 3.479907 0.000000 6 H 1.087423 2.077017 2.508446 2.403233 1.782599 7 H 1.092319 2.103017 3.259623 3.682237 1.776593 8 H 3.370022 2.057119 1.105262 2.028585 3.834216 9 C 2.468062 1.453013 2.439924 3.587593 2.721453 10 H 2.722782 2.119550 3.061670 4.155903 2.515980 11 H 2.791313 2.096497 3.248968 4.312814 3.157100 12 H 3.390300 2.090966 2.533715 3.743020 3.687942 6 7 8 9 10 6 H 0.000000 7 H 1.777110 0.000000 8 H 3.591070 4.135477 0.000000 9 C 3.378327 2.776878 2.523116 0.000000 10 H 3.696733 3.114726 3.138157 1.096433 0.000000 11 H 3.763366 2.657382 3.408649 1.092682 1.773868 12 H 4.160665 3.771701 2.137532 1.089956 1.777142 11 12 11 H 0.000000 12 H 1.767582 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9248436 4.1861028 2.9691051 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5400519440 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.94D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.013795 0.005071 -0.002875 Rot= 0.999996 0.000531 0.001100 0.002422 Ang= 0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.592514474 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250374 -0.005296896 0.001425574 2 7 0.000919405 0.011182519 -0.004655542 3 6 -0.001658026 -0.011177796 0.007567044 4 8 0.001012486 0.005524027 -0.004387797 5 1 0.000029536 -0.000058089 0.000037844 6 1 0.000024149 -0.000021851 -0.000010515 7 1 -0.000009310 -0.000055946 -0.000000696 8 1 -0.000006340 -0.000017870 0.000007581 9 6 -0.000084599 -0.000095548 0.000006298 10 1 -0.000003931 -0.000003322 0.000002178 11 1 -0.000003581 0.000011784 0.000006153 12 1 0.000030586 0.000008989 0.000001879 ------------------------------------------------------------------- Cartesian Forces: Max 0.011182519 RMS 0.003389089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007680006 RMS 0.001509465 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-04 DEPred=-2.88D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D+00 4.0116D-01 Trust test= 1.03D+00 RLast= 1.34D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00223 0.00969 0.05037 0.06204 Eigenvalues --- 0.06391 0.06646 0.07114 0.12633 0.13225 Eigenvalues --- 0.14468 0.15751 0.17230 0.17652 0.17886 Eigenvalues --- 0.19374 0.21135 0.25330 0.31566 0.32241 Eigenvalues --- 0.33315 0.33411 0.33865 0.34399 0.35295 Eigenvalues --- 0.35656 0.37807 0.41427 0.871801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.53081546D-06 EMin= 1.88533092D-03 Quartic linear search produced a step of 0.03248. Iteration 1 RMS(Cart)= 0.00526270 RMS(Int)= 0.00001718 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000871 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75132 0.00012 -0.00011 0.00015 0.00004 2.75136 R2 2.07086 -0.00007 -0.00000 -0.00026 -0.00027 2.07059 R3 2.05493 0.00003 -0.00001 0.00012 0.00011 2.05504 R4 2.06418 0.00004 0.00001 0.00020 0.00021 2.06439 R5 2.58138 0.00006 -0.00019 0.00009 -0.00010 2.58128 R6 2.74580 0.00001 -0.00010 -0.00027 -0.00037 2.74543 R7 2.29513 -0.00017 0.00004 -0.00016 -0.00012 2.29501 R8 2.08864 -0.00000 -0.00001 -0.00000 -0.00002 2.08862 R9 2.07196 -0.00000 -0.00002 -0.00006 -0.00008 2.07188 R10 2.06487 -0.00000 0.00002 0.00009 0.00011 2.06498 R11 2.05972 0.00001 0.00000 0.00007 0.00007 2.05979 A1 1.92866 0.00001 0.00002 -0.00026 -0.00024 1.92842 A2 1.89603 -0.00001 -0.00004 -0.00026 -0.00029 1.89573 A3 1.92720 0.00001 -0.00000 0.00052 0.00051 1.92772 A4 1.91057 -0.00001 -0.00003 0.00031 0.00028 1.91085 A5 1.89483 0.00002 -0.00003 0.00017 0.00015 1.89498 A6 1.90644 -0.00002 0.00008 -0.00049 -0.00041 1.90602 A7 2.08165 -0.00032 0.00039 0.00065 0.00102 2.08267 A8 2.02605 0.00133 -0.00029 0.00104 0.00072 2.02677 A9 2.09183 -0.00031 0.00054 0.00084 0.00135 2.09319 A10 2.19216 0.00009 -0.00000 -0.00029 -0.00031 2.19185 A11 1.95942 0.00023 -0.00013 0.00010 -0.00005 1.95937 A12 2.12745 0.00024 0.00001 0.00027 0.00026 2.12770 A13 1.94986 0.00000 -0.00009 -0.00013 -0.00022 1.94964 A14 1.92122 0.00003 0.00010 0.00044 0.00055 1.92177 A15 1.91636 -0.00004 -0.00002 -0.00022 -0.00024 1.91612 A16 1.88937 -0.00001 0.00000 -0.00002 -0.00002 1.88935 A17 1.89795 0.00000 -0.00003 -0.00017 -0.00020 1.89775 A18 1.88775 0.00001 0.00004 0.00010 0.00013 1.88788 D1 -1.73424 -0.00080 -0.00137 -0.00934 -0.01071 -1.74495 D2 0.97919 0.00082 0.00021 -0.00304 -0.00283 0.97635 D3 0.36200 -0.00081 -0.00142 -0.00928 -0.01069 0.35131 D4 3.07543 0.00081 0.00016 -0.00298 -0.00282 3.07261 D5 2.45230 -0.00083 -0.00135 -0.00973 -0.01107 2.44123 D6 -1.11746 0.00079 0.00024 -0.00343 -0.00320 -1.12066 D7 -0.41888 0.00768 0.00000 0.00000 0.00000 -0.41888 D8 2.81955 0.00107 0.00223 -0.00103 0.00121 2.82076 D9 -3.11601 0.00559 -0.00141 -0.00658 -0.00801 -3.12403 D10 0.12241 -0.00101 0.00081 -0.00761 -0.00681 0.11561 D11 -0.93658 -0.00082 -0.00038 0.00474 0.00435 -0.93222 D12 1.16309 -0.00081 -0.00037 0.00492 0.00456 1.16764 D13 -3.04377 -0.00080 -0.00027 0.00518 0.00491 -3.03886 D14 1.77421 0.00081 0.00117 0.01103 0.01219 1.78640 D15 -2.40931 0.00082 0.00118 0.01121 0.01239 -2.39692 D16 -0.33298 0.00083 0.00128 0.01147 0.01275 -0.32024 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.014516 0.001800 NO RMS Displacement 0.005265 0.001200 NO Predicted change in Energy=-9.746320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255932 -0.569483 0.127434 2 7 0 -0.031481 -0.174799 1.510783 3 6 0 1.247704 -0.080279 1.980443 4 8 0 2.212029 -0.662426 1.526452 5 1 0 -0.458851 0.309726 -0.494171 6 1 0 0.634954 -1.074553 -0.238412 7 1 0 -1.108440 -1.249043 0.057923 8 1 0 1.310944 0.522371 2.904779 9 6 0 -1.092131 0.596291 2.136178 10 1 0 -1.356727 1.478609 1.541558 11 1 0 -1.987141 -0.020041 2.250945 12 1 0 -0.775613 0.923628 3.126509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.455957 0.000000 3 C 2.435956 1.365953 0.000000 4 O 2.838437 2.295945 1.214465 0.000000 5 H 1.095709 2.106479 3.031196 3.487349 0.000000 6 H 1.087482 2.076867 2.507460 2.402448 1.782709 7 H 1.092430 2.103483 3.257837 3.677800 1.776665 8 H 3.370592 2.057031 1.105252 2.028665 3.838001 9 C 2.468464 1.452817 2.440661 3.587981 2.720644 10 H 2.721429 2.119194 3.066890 4.161764 2.513296 11 H 2.794329 2.096758 3.246694 4.309359 3.159127 12 H 3.390266 2.090656 2.532807 3.741892 3.685992 6 7 8 9 10 6 H 0.000000 7 H 1.776988 0.000000 8 H 3.589815 4.134720 0.000000 9 C 3.378346 2.779329 2.524080 0.000000 10 H 3.695094 3.114948 3.144715 1.096390 0.000000 11 H 3.766202 2.663064 3.405741 1.092739 1.773867 12 H 4.159942 3.774585 2.136327 1.089994 1.777011 11 12 11 H 0.000000 12 H 1.767745 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9231946 4.1851755 2.9681563 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5316077063 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.93D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.003076 0.000664 0.000243 Rot= 0.999999 -0.000176 0.000557 0.000986 Ang= -0.13 deg. 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) = -248.592515603 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192235 -0.005388911 0.001531659 2 7 0.000924955 0.011115329 -0.004713368 3 6 -0.001965634 -0.011294015 0.007649358 4 8 0.001225363 0.005576089 -0.004486448 5 1 0.000008648 -0.000010574 0.000015594 6 1 0.000000886 -0.000014872 -0.000003082 7 1 0.000003557 -0.000013001 -0.000001706 8 1 0.000008757 0.000022760 -0.000011580 9 6 -0.000015940 0.000002726 0.000017206 10 1 0.000002933 0.000000977 0.000000819 11 1 -0.000003197 0.000007313 -0.000002095 12 1 0.000001908 -0.000003820 0.000003642 ------------------------------------------------------------------- Cartesian Forces: Max 0.011294015 RMS 0.003418500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007797157 RMS 0.001532334 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 57 out of 61 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 DE= -1.13D-06 DEPred=-9.75D-07 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 5.0454D+00 9.5964D-02 Trust test= 1.16D+00 RLast= 3.20D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00174 0.00231 0.00896 0.05197 0.06206 Eigenvalues --- 0.06390 0.06639 0.07102 0.12621 0.13232 Eigenvalues --- 0.14478 0.15758 0.17201 0.17656 0.17881 Eigenvalues --- 0.19388 0.21084 0.25441 0.31502 0.32247 Eigenvalues --- 0.33297 0.33398 0.33819 0.34388 0.35302 Eigenvalues --- 0.35630 0.37766 0.41366 0.870471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.95679703D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85942 0.14058 Iteration 1 RMS(Cart)= 0.00092309 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75136 0.00003 -0.00001 0.00012 0.00011 2.75147 R2 2.07059 -0.00002 0.00004 -0.00009 -0.00005 2.07054 R3 2.05504 0.00001 -0.00002 0.00003 0.00002 2.05506 R4 2.06439 0.00000 -0.00003 0.00003 -0.00000 2.06439 R5 2.58128 0.00000 0.00001 0.00001 0.00002 2.58130 R6 2.74543 0.00002 0.00005 0.00006 0.00011 2.74553 R7 2.29501 -0.00002 0.00002 -0.00005 -0.00003 2.29498 R8 2.08862 0.00000 0.00000 0.00001 0.00001 2.08864 R9 2.07188 -0.00000 0.00001 0.00000 0.00001 2.07189 R10 2.06498 -0.00000 -0.00002 -0.00001 -0.00003 2.06495 R11 2.05979 0.00000 -0.00001 0.00001 -0.00000 2.05979 A1 1.92842 -0.00001 0.00003 -0.00004 -0.00001 1.92841 A2 1.89573 0.00000 0.00004 -0.00004 0.00001 1.89574 A3 1.92772 0.00001 -0.00007 0.00002 -0.00005 1.92767 A4 1.91085 0.00000 -0.00004 0.00005 0.00001 1.91086 A5 1.89498 0.00001 -0.00002 0.00014 0.00012 1.89509 A6 1.90602 -0.00001 0.00006 -0.00014 -0.00008 1.90594 A7 2.08267 -0.00034 -0.00014 0.00008 -0.00007 2.08260 A8 2.02677 0.00137 -0.00010 0.00013 0.00003 2.02680 A9 2.09319 -0.00036 -0.00019 0.00002 -0.00017 2.09302 A10 2.19185 0.00020 0.00004 -0.00003 0.00001 2.19186 A11 1.95937 0.00020 0.00001 0.00004 0.00004 1.95941 A12 2.12770 0.00019 -0.00004 0.00002 -0.00001 2.12769 A13 1.94964 -0.00000 0.00003 0.00003 0.00006 1.94971 A14 1.92177 0.00001 -0.00008 0.00004 -0.00004 1.92173 A15 1.91612 -0.00001 0.00003 -0.00008 -0.00004 1.91608 A16 1.88935 -0.00000 0.00000 -0.00001 -0.00001 1.88934 A17 1.89775 0.00000 0.00003 0.00000 0.00003 1.89778 A18 1.88788 -0.00000 -0.00002 0.00001 -0.00001 1.88788 D1 -1.74495 -0.00079 0.00151 -0.00033 0.00118 -1.74377 D2 0.97635 0.00079 0.00040 0.00025 0.00065 0.97700 D3 0.35131 -0.00079 0.00150 -0.00031 0.00120 0.35250 D4 3.07261 0.00080 0.00040 0.00027 0.00067 3.07328 D5 2.44123 -0.00079 0.00156 -0.00049 0.00107 2.44230 D6 -1.12066 0.00079 0.00045 0.00009 0.00054 -1.12011 D7 -0.41888 0.00780 -0.00000 0.00000 0.00000 -0.41888 D8 2.82076 0.00101 -0.00017 -0.00032 -0.00049 2.82027 D9 -3.12403 0.00574 0.00113 -0.00062 0.00050 -3.12353 D10 0.11561 -0.00105 0.00096 -0.00095 0.00001 0.11562 D11 -0.93222 -0.00081 -0.00061 -0.00088 -0.00149 -0.93371 D12 1.16764 -0.00080 -0.00064 -0.00085 -0.00149 1.16615 D13 -3.03886 -0.00080 -0.00069 -0.00086 -0.00154 -3.04040 D14 1.78640 0.00079 -0.00171 -0.00028 -0.00200 1.78440 D15 -2.39692 0.00080 -0.00174 -0.00025 -0.00200 -2.39892 D16 -0.32024 0.00080 -0.00179 -0.00026 -0.00205 -0.32229 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002667 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-4.556299D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256000 -0.569775 0.127498 2 7 0 -0.031516 -0.175002 1.510881 3 6 0 1.247736 -0.079926 1.980274 4 8 0 2.212219 -0.661619 1.526081 5 1 0 -0.458228 0.309452 -0.494261 6 1 0 0.634615 -1.075509 -0.238118 7 1 0 -1.108882 -1.248867 0.058018 8 1 0 1.311025 0.523137 2.904344 9 6 0 -1.092148 0.596200 2.136301 10 1 0 -1.355732 1.479346 1.542445 11 1 0 -1.987640 -0.019653 2.249730 12 1 0 -0.776135 0.922217 3.127227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456017 0.000000 3 C 2.435971 1.365964 0.000000 4 O 2.838411 2.295948 1.214449 0.000000 5 H 1.095682 2.106507 3.030718 3.486552 0.000000 6 H 1.087492 2.076930 2.507662 2.402611 1.782703 7 H 1.092430 2.103500 3.258089 3.678286 1.776717 8 H 3.370593 2.057075 1.105258 2.028647 3.837503 9 C 2.468588 1.452874 2.440604 3.587940 2.721017 10 H 2.722201 2.119295 3.066116 4.161042 2.514426 11 H 2.793757 2.096771 3.247137 4.309826 3.158623 12 H 3.390420 2.090675 2.532951 3.741986 3.686695 6 7 8 9 10 6 H 0.000000 7 H 1.776945 0.000000 8 H 3.590024 4.134915 0.000000 9 C 3.378489 2.779175 2.523978 0.000000 10 H 3.695831 3.115703 3.143357 1.096397 0.000000 11 H 3.765692 2.662101 3.406512 1.092725 1.773854 12 H 4.160128 3.774171 2.136627 1.089993 1.777036 11 12 11 H 0.000000 12 H 1.767728 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9223763 4.1853079 2.9681617 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5300678147 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.93D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.000343 -0.000087 -0.000033 Rot= 1.000000 0.000029 -0.000060 -0.000107 Ang= 0.01 deg. 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) = -248.592515650 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179996 -0.005399986 0.001569594 2 7 0.000900505 0.011100326 -0.004706672 3 6 -0.001959863 -0.011240521 0.007623728 4 8 0.001232571 0.005548021 -0.004483528 5 1 0.000001268 -0.000002243 0.000002073 6 1 0.000000483 -0.000002154 -0.000000496 7 1 0.000001215 -0.000002594 0.000000133 8 1 0.000001042 0.000002301 -0.000001336 9 6 0.000001621 -0.000003012 -0.000002499 10 1 -0.000000228 -0.000000222 -0.000000901 11 1 0.000000468 -0.000000012 -0.000000148 12 1 0.000000913 0.000000096 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.011240521 RMS 0.003409750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007773428 RMS 0.001527603 Search for a local minimum. Step number 4 out of a maximum of 55 on scan point 57 out of 61 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= -4.69D-08 DEPred=-4.56D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.97D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00172 0.00233 0.00893 0.05021 0.06203 Eigenvalues --- 0.06390 0.06599 0.07056 0.12622 0.13248 Eigenvalues --- 0.14478 0.15791 0.17207 0.17593 0.17882 Eigenvalues --- 0.19447 0.21145 0.25463 0.31803 0.32246 Eigenvalues --- 0.33278 0.33389 0.33741 0.34363 0.35376 Eigenvalues --- 0.35686 0.37707 0.41319 0.870021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.05326846D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04261 -0.03565 -0.00696 Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75147 0.00000 0.00001 -0.00000 0.00000 2.75147 R2 2.07054 -0.00000 -0.00000 -0.00000 -0.00001 2.07053 R3 2.05506 0.00000 0.00000 0.00000 0.00001 2.05507 R4 2.06439 0.00000 0.00000 -0.00000 0.00000 2.06439 R5 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R6 2.74553 -0.00001 0.00000 -0.00002 -0.00002 2.74552 R7 2.29498 -0.00000 -0.00000 -0.00000 -0.00000 2.29497 R8 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 R9 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R10 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R11 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A1 1.92841 -0.00000 -0.00000 -0.00000 -0.00001 1.92841 A2 1.89574 0.00000 -0.00000 0.00000 -0.00000 1.89574 A3 1.92767 0.00000 0.00000 0.00001 0.00001 1.92768 A4 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A5 1.89509 0.00000 0.00001 0.00001 0.00002 1.89511 A6 1.90594 -0.00000 -0.00001 -0.00001 -0.00002 1.90592 A7 2.08260 -0.00034 0.00000 -0.00001 -0.00000 2.08260 A8 2.02680 0.00135 0.00001 -0.00001 -0.00001 2.02680 A9 2.09302 -0.00034 0.00000 0.00001 0.00002 2.09304 A10 2.19186 0.00020 -0.00000 0.00001 0.00000 2.19187 A11 1.95941 0.00019 0.00000 -0.00000 0.00000 1.95941 A12 2.12769 0.00019 0.00000 -0.00000 -0.00000 2.12769 A13 1.94971 -0.00000 0.00000 -0.00000 -0.00000 1.94971 A14 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A15 1.91608 -0.00000 -0.00000 0.00000 -0.00000 1.91608 A16 1.88934 0.00000 -0.00000 -0.00000 -0.00000 1.88934 A17 1.89778 0.00000 -0.00000 0.00000 0.00000 1.89779 A18 1.88788 0.00000 0.00000 0.00000 0.00000 1.88788 D1 -1.74377 -0.00079 -0.00002 0.00000 -0.00002 -1.74379 D2 0.97700 0.00079 0.00001 -0.00000 0.00001 0.97701 D3 0.35250 -0.00079 -0.00002 -0.00000 -0.00002 0.35248 D4 3.07328 0.00079 0.00001 -0.00001 0.00000 3.07328 D5 2.44230 -0.00079 -0.00003 -0.00001 -0.00004 2.44225 D6 -1.12011 0.00079 0.00000 -0.00002 -0.00002 -1.12013 D7 -0.41888 0.00777 0.00000 0.00000 0.00000 -0.41888 D8 2.82027 0.00103 -0.00001 -0.00002 -0.00004 2.82023 D9 -3.12353 0.00572 -0.00003 0.00002 -0.00002 -3.12355 D10 0.11562 -0.00102 -0.00005 -0.00001 -0.00006 0.11556 D11 -0.93371 -0.00080 -0.00003 0.00001 -0.00002 -0.93374 D12 1.16615 -0.00080 -0.00003 0.00000 -0.00003 1.16613 D13 -3.04040 -0.00080 -0.00003 0.00000 -0.00003 -3.04043 D14 1.78440 0.00080 -0.00000 0.00000 -0.00000 1.78440 D15 -2.39892 0.00080 0.00000 -0.00001 -0.00001 -2.39892 D16 -0.32229 0.00080 0.00000 -0.00001 -0.00001 -0.32229 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-2.015342D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.456 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0875 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.366 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4529 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2144 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1053 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0927 -DE/DX = 0.0 ! ! R11 R(9,12) 1.09 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4899 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.6178 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4471 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.4842 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.5808 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.2025 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.3244 -DE/DX = -0.0003 ! ! A8 A(1,2,9) 116.1271 -DE/DX = 0.0013 ! ! A9 A(3,2,9) 119.9213 -DE/DX = -0.0003 ! ! A10 A(2,3,4) 125.5846 -DE/DX = 0.0002 ! ! A11 A(2,3,8) 112.266 -DE/DX = 0.0002 ! ! A12 A(4,3,8) 121.9076 -DE/DX = 0.0002 ! ! A13 A(2,9,10) 111.7101 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.1073 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.7832 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2511 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.7349 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.1673 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -99.9106 -DE/DX = -0.0008 ! ! D2 D(5,1,2,9) 55.9782 -DE/DX = 0.0008 ! ! D3 D(6,1,2,3) 20.197 -DE/DX = -0.0008 ! ! D4 D(6,1,2,9) 176.0858 -DE/DX = 0.0008 ! ! D5 D(7,1,2,3) 139.9333 -DE/DX = -0.0008 ! ! D6 D(7,1,2,9) -64.1778 -DE/DX = 0.0008 ! ! D7 D(1,2,3,4) -23.9999 -DE/DX = 0.0078 ! ! D8 D(1,2,3,8) 161.5896 -DE/DX = 0.001 ! ! D9 D(9,2,3,4) -178.9649 -DE/DX = 0.0057 ! ! D10 D(9,2,3,8) 6.6245 -DE/DX = -0.001 ! ! D11 D(1,2,9,10) -53.4978 -DE/DX = -0.0008 ! ! D12 D(1,2,9,11) 66.8157 -DE/DX = -0.0008 ! ! D13 D(1,2,9,12) -174.2022 -DE/DX = -0.0008 ! ! D14 D(3,2,9,10) 102.2385 -DE/DX = 0.0008 ! ! D15 D(3,2,9,11) -137.4479 -DE/DX = 0.0008 ! ! D16 D(3,2,9,12) -18.4658 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01269489 RMS(Int)= 0.01017756 Iteration 2 RMS(Cart)= 0.00027951 RMS(Int)= 0.01017470 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.01017470 Iteration 1 RMS(Cart)= 0.00536858 RMS(Int)= 0.00432695 Iteration 2 RMS(Cart)= 0.00227937 RMS(Int)= 0.00482722 Iteration 3 RMS(Cart)= 0.00096941 RMS(Int)= 0.00529400 Iteration 4 RMS(Cart)= 0.00041260 RMS(Int)= 0.00552636 Iteration 5 RMS(Cart)= 0.00017567 RMS(Int)= 0.00563049 Iteration 6 RMS(Cart)= 0.00007480 RMS(Int)= 0.00567571 Iteration 7 RMS(Cart)= 0.00003185 RMS(Int)= 0.00569512 Iteration 8 RMS(Cart)= 0.00001357 RMS(Int)= 0.00570342 Iteration 9 RMS(Cart)= 0.00000578 RMS(Int)= 0.00570695 Iteration 10 RMS(Cart)= 0.00000246 RMS(Int)= 0.00570846 Iteration 11 RMS(Cart)= 0.00000105 RMS(Int)= 0.00570910 Iteration 12 RMS(Cart)= 0.00000045 RMS(Int)= 0.00570938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251906 -0.577670 0.126055 2 7 0 -0.039413 -0.171662 1.508087 3 6 0 1.236961 -0.095640 1.988702 4 8 0 2.213565 -0.618174 1.490212 5 1 0 -0.440790 0.297190 -0.505985 6 1 0 0.638789 -1.093397 -0.225163 7 1 0 -1.109058 -1.251055 0.053603 8 1 0 1.302396 0.504369 2.914609 9 6 0 -1.093340 0.602601 2.141000 10 1 0 -1.351041 1.492337 1.554437 11 1 0 -1.993309 -0.007349 2.250857 12 1 0 -0.773540 0.918451 3.134007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456024 0.000000 3 C 2.432802 1.365979 0.000000 4 O 2.817998 2.296868 1.214615 0.000000 5 H 1.095688 2.106516 3.031934 3.445039 0.000000 6 H 1.087504 2.076948 2.500905 2.376609 1.782718 7 H 1.092432 2.103510 3.253213 3.674808 1.776734 8 H 3.370860 2.058100 1.105259 2.029591 3.844748 9 C 2.482147 1.452867 2.437424 3.584611 2.743288 10 H 2.744686 2.119294 3.067248 4.143042 2.549955 11 H 2.805804 2.096763 3.242093 4.318505 3.178559 12 H 3.399743 2.090671 2.526305 3.739796 3.707591 6 7 8 9 10 6 H 0.000000 7 H 1.776946 0.000000 8 H 3.584886 4.133036 0.000000 9 C 3.387537 2.791687 2.519458 0.000000 10 H 3.716507 3.136441 3.141159 1.096402 0.000000 11 H 3.773343 2.675188 3.400603 1.092727 1.773857 12 H 4.162479 3.782621 2.128171 1.089998 1.777047 11 12 11 H 0.000000 12 H 1.767738 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8779681 4.2083315 2.9728411 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5775600226 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.95D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.019669 0.009102 -0.006401 Rot= 0.999990 -0.000465 -0.002571 -0.003715 Ang= -0.52 deg. 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) = -248.593453068 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001589474 -0.004118975 0.001859782 2 7 0.003425879 0.008216245 -0.001604394 3 6 -0.000373471 -0.002055454 0.000358858 4 8 0.000238539 0.001641190 -0.001207147 5 1 0.000114147 -0.000088074 -0.000076546 6 1 0.000025101 0.000358323 0.000165965 7 1 -0.000156276 0.000077848 0.000088785 8 1 -0.000620609 -0.002647708 0.001487567 9 6 -0.001127238 -0.001446081 -0.000951646 10 1 0.000212005 -0.000096882 -0.000053366 11 1 -0.000286872 0.000202477 0.000095210 12 1 0.000138269 -0.000042908 -0.000163066 ------------------------------------------------------------------- Cartesian Forces: Max 0.008216245 RMS 0.001884173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003603910 RMS 0.000977851 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00172 0.00233 0.00890 0.05007 0.06203 Eigenvalues --- 0.06391 0.06598 0.07056 0.12621 0.13247 Eigenvalues --- 0.14481 0.15795 0.17207 0.17597 0.17870 Eigenvalues --- 0.19378 0.21140 0.25465 0.31808 0.32250 Eigenvalues --- 0.33277 0.33388 0.33740 0.34363 0.35381 Eigenvalues --- 0.35688 0.37707 0.41328 0.870031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.66162036D-04 EMin= 1.71836650D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02372192 RMS(Int)= 0.00058999 Iteration 2 RMS(Cart)= 0.00067357 RMS(Int)= 0.00023238 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00023238 Iteration 1 RMS(Cart)= 0.00003333 RMS(Int)= 0.00002788 Iteration 2 RMS(Cart)= 0.00001425 RMS(Int)= 0.00003111 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00003413 Iteration 4 RMS(Cart)= 0.00000261 RMS(Int)= 0.00003565 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00003633 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75149 -0.00065 0.00000 -0.00282 -0.00282 2.74866 R2 2.07055 -0.00005 0.00000 -0.00019 -0.00019 2.07036 R3 2.05509 -0.00020 0.00000 -0.00025 -0.00025 2.05484 R4 2.06440 0.00007 0.00000 0.00050 0.00050 2.06489 R5 2.58133 -0.00065 0.00000 -0.00571 -0.00571 2.57561 R6 2.74552 -0.00043 0.00000 -0.00209 -0.00209 2.74343 R7 2.29529 -0.00002 0.00000 0.00120 0.00120 2.29649 R8 2.08864 -0.00023 0.00000 -0.00019 -0.00019 2.08844 R9 2.07190 -0.00010 0.00000 -0.00065 -0.00065 2.07125 R10 2.06495 0.00013 0.00000 0.00067 0.00067 2.06562 R11 2.05980 -0.00012 0.00000 0.00003 0.00003 2.05983 A1 1.92841 0.00017 0.00000 0.00093 0.00093 1.92934 A2 1.89574 -0.00031 0.00000 -0.00110 -0.00110 1.89464 A3 1.92767 -0.00008 0.00000 -0.00047 -0.00047 1.92719 A4 1.91086 -0.00008 0.00000 -0.00092 -0.00092 1.90994 A5 1.89511 0.00000 0.00000 -0.00087 -0.00087 1.89423 A6 1.90593 0.00030 0.00000 0.00247 0.00247 1.90840 A7 2.07813 0.00071 0.00000 0.01245 0.01202 2.09015 A8 2.04455 -0.00150 0.00000 -0.00754 -0.00815 2.03640 A9 2.08851 0.00137 0.00000 0.01513 0.01473 2.10323 A10 2.19316 -0.00010 0.00000 0.00136 0.00067 2.19383 A11 1.96090 -0.00008 0.00000 -0.00250 -0.00318 1.95772 A12 2.12911 0.00018 0.00000 0.00075 0.00006 2.12917 A13 1.94971 -0.00039 0.00000 -0.00281 -0.00281 1.94690 A14 1.92173 0.00064 0.00000 0.00347 0.00347 1.92519 A15 1.91608 -0.00028 0.00000 -0.00061 -0.00062 1.91546 A16 1.88933 -0.00006 0.00000 0.00006 0.00007 1.88940 A17 1.89779 0.00013 0.00000 -0.00118 -0.00119 1.89660 A18 1.88788 -0.00003 0.00000 0.00116 0.00115 1.88904 D1 -1.75447 -0.00085 0.00000 -0.04723 -0.04712 -1.80158 D2 0.98769 0.00101 0.00000 0.00912 0.00900 0.99669 D3 0.34180 -0.00104 0.00000 -0.04849 -0.04838 0.29343 D4 3.08397 0.00082 0.00000 0.00786 0.00774 3.09170 D5 2.43158 -0.00091 0.00000 -0.04644 -0.04632 2.38526 D6 -1.10945 0.00095 0.00000 0.00991 0.00980 -1.09965 D7 -0.31416 0.00253 0.00000 0.00000 0.00000 -0.31416 D8 2.83391 0.00360 0.00000 0.06788 0.06808 2.90200 D9 -3.04614 0.00129 0.00000 -0.05254 -0.05299 -3.09914 D10 0.10193 0.00237 0.00000 0.01534 0.01509 0.11702 D11 -0.94451 -0.00100 0.00000 -0.01631 -0.01623 -0.96075 D12 1.15535 -0.00090 0.00000 -0.01574 -0.01566 1.13968 D13 -3.05121 -0.00071 0.00000 -0.01257 -0.01249 -3.06370 D14 1.79517 0.00071 0.00000 0.03970 0.03963 1.83480 D15 -2.38815 0.00080 0.00000 0.04028 0.04020 -2.34795 D16 -0.31152 0.00099 0.00000 0.04345 0.04337 -0.26815 Item Value Threshold Converged? Maximum Force 0.003278 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.061602 0.001800 NO RMS Displacement 0.023687 0.001200 NO Predicted change in Energy=-2.864494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253990 -0.570104 0.125810 2 7 0 -0.025283 -0.144160 1.497643 3 6 0 1.246159 -0.087732 1.985393 4 8 0 2.215130 -0.642078 1.505157 5 1 0 -0.469873 0.292826 -0.513762 6 1 0 0.640669 -1.072420 -0.234252 7 1 0 -1.100561 -1.259223 0.076690 8 1 0 1.303408 0.471771 2.936734 9 6 0 -1.092506 0.607188 2.133349 10 1 0 -1.370418 1.488721 1.544273 11 1 0 -1.980083 -0.019911 2.250733 12 1 0 -0.773337 0.935122 3.122654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454530 0.000000 3 C 2.437453 1.362956 0.000000 4 O 2.829193 2.295088 1.215249 0.000000 5 H 1.095585 2.105793 3.055383 3.487022 0.000000 6 H 1.087374 2.074758 2.502609 2.385302 1.781945 7 H 1.092694 2.102069 3.243861 3.662676 1.776305 8 H 3.378207 2.053235 1.105156 2.030100 3.883616 9 C 2.473729 1.451761 2.444209 3.591064 2.737461 10 H 2.738102 2.116096 3.086465 4.171089 2.544927 11 H 2.792383 2.098529 3.237845 4.306133 3.165591 12 H 3.393597 2.089282 2.533369 3.746304 3.705153 6 7 8 9 10 6 H 0.000000 7 H 1.778613 0.000000 8 H 3.588718 4.117676 0.000000 9 C 3.380905 2.777302 2.530645 0.000000 10 H 3.710399 3.126950 3.181584 1.096059 0.000000 11 H 3.761817 2.652530 3.390230 1.093081 1.773907 12 H 4.159142 3.768306 2.135915 1.090015 1.776025 11 12 11 H 0.000000 12 H 1.768776 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9237346 4.1895235 2.9652472 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5662566168 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.82D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.015819 0.005445 -0.002717 Rot= 0.999995 0.000508 0.001452 0.002907 Ang= 0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.593742333 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305764 -0.003879890 0.001233727 2 7 0.000511134 0.008495260 -0.003581452 3 6 -0.001100860 -0.008558608 0.005349070 4 8 0.000675441 0.004258486 -0.002948722 5 1 0.000043764 -0.000041643 0.000024997 6 1 0.000013576 -0.000031298 -0.000035711 7 1 0.000031442 -0.000049862 -0.000000185 8 1 0.000007493 -0.000009330 -0.000044495 9 6 0.000076477 -0.000177736 0.000033680 10 1 -0.000002398 -0.000001329 -0.000022678 11 1 0.000032579 -0.000008968 -0.000015017 12 1 0.000017117 0.000004915 0.000006786 ------------------------------------------------------------------- Cartesian Forces: Max 0.008558608 RMS 0.002540450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005613793 RMS 0.001109503 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-04 DEPred=-2.86D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D+00 4.3334D-01 Trust test= 1.01D+00 RLast= 1.44D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00233 0.00873 0.05085 0.06209 Eigenvalues --- 0.06387 0.06606 0.07053 0.12617 0.13245 Eigenvalues --- 0.14484 0.15825 0.17211 0.17595 0.17846 Eigenvalues --- 0.19212 0.21187 0.25478 0.31813 0.32260 Eigenvalues --- 0.33273 0.33395 0.33738 0.34367 0.35384 Eigenvalues --- 0.35684 0.37712 0.41382 0.870021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.81495313D-06 EMin= 1.71356712D-03 Quartic linear search produced a step of 0.02316. Iteration 1 RMS(Cart)= 0.00601638 RMS(Int)= 0.00002150 Iteration 2 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000855 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74866 0.00005 -0.00007 -0.00012 -0.00019 2.74848 R2 2.07036 -0.00006 -0.00000 -0.00024 -0.00024 2.07011 R3 2.05484 0.00004 -0.00001 0.00014 0.00014 2.05498 R4 2.06489 0.00001 0.00001 0.00016 0.00017 2.06506 R5 2.57561 0.00027 -0.00013 0.00072 0.00059 2.57620 R6 2.74343 -0.00018 -0.00005 -0.00116 -0.00121 2.74222 R7 2.29649 -0.00024 0.00003 -0.00031 -0.00028 2.29621 R8 2.08844 -0.00004 -0.00000 -0.00016 -0.00017 2.08828 R9 2.07125 0.00001 -0.00002 -0.00001 -0.00002 2.07123 R10 2.06562 -0.00002 0.00002 0.00011 0.00012 2.06575 R11 2.05983 0.00001 0.00000 0.00006 0.00006 2.05989 A1 1.92934 0.00000 0.00002 -0.00028 -0.00026 1.92908 A2 1.89464 0.00003 -0.00003 -0.00019 -0.00022 1.89442 A3 1.92719 0.00001 -0.00001 0.00085 0.00084 1.92803 A4 1.90994 -0.00002 -0.00002 0.00020 0.00017 1.91011 A5 1.89423 0.00003 -0.00002 0.00031 0.00029 1.89453 A6 1.90840 -0.00004 0.00006 -0.00090 -0.00084 1.90756 A7 2.09015 -0.00041 0.00028 -0.00032 -0.00008 2.09007 A8 2.03640 0.00095 -0.00019 0.00186 0.00165 2.03804 A9 2.10323 -0.00013 0.00034 0.00128 0.00160 2.10483 A10 2.19383 -0.00010 0.00002 -0.00073 -0.00073 2.19310 A11 1.95772 0.00022 -0.00007 0.00027 0.00018 1.95789 A12 2.12917 0.00021 0.00000 0.00054 0.00052 2.12970 A13 1.94690 -0.00001 -0.00007 -0.00019 -0.00026 1.94664 A14 1.92519 -0.00004 0.00008 0.00026 0.00034 1.92554 A15 1.91546 -0.00000 -0.00001 -0.00005 -0.00006 1.91540 A16 1.88940 0.00002 0.00000 -0.00014 -0.00014 1.88926 A17 1.89660 0.00002 -0.00003 0.00001 -0.00002 1.89658 A18 1.88904 0.00002 0.00003 0.00012 0.00014 1.88918 D1 -1.80158 -0.00061 -0.00109 -0.01217 -0.01326 -1.81484 D2 0.99669 0.00064 0.00021 -0.00315 -0.00295 0.99375 D3 0.29343 -0.00062 -0.00112 -0.01222 -0.01334 0.28009 D4 3.09170 0.00063 0.00018 -0.00320 -0.00303 3.08868 D5 2.38526 -0.00065 -0.00107 -0.01293 -0.01400 2.37126 D6 -1.09965 0.00060 0.00023 -0.00391 -0.00369 -1.10334 D7 -0.31416 0.00561 0.00000 0.00000 0.00000 -0.31416 D8 2.90200 0.00075 0.00158 -0.00114 0.00044 2.90244 D9 -3.09914 0.00410 -0.00123 -0.00946 -0.01070 -3.10983 D10 0.11702 -0.00076 0.00035 -0.01061 -0.01026 0.10676 D11 -0.96075 -0.00059 -0.00038 0.00413 0.00375 -0.95700 D12 1.13968 -0.00060 -0.00036 0.00400 0.00363 1.14331 D13 -3.06370 -0.00060 -0.00029 0.00427 0.00398 -3.05972 D14 1.83480 0.00062 0.00092 0.01288 0.01380 1.84861 D15 -2.34795 0.00061 0.00093 0.01275 0.01369 -2.33427 D16 -0.26815 0.00061 0.00100 0.01303 0.01404 -0.25411 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.019149 0.001800 NO RMS Displacement 0.006019 0.001200 NO Predicted change in Energy=-2.068114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253330 -0.567988 0.124722 2 7 0 -0.025155 -0.139870 1.495861 3 6 0 1.245802 -0.090194 1.986471 4 8 0 2.211690 -0.652211 1.509325 5 1 0 -0.475480 0.293290 -0.514710 6 1 0 0.644055 -1.064897 -0.236281 7 1 0 -1.095183 -1.263067 0.076500 8 1 0 1.304561 0.471008 2.936616 9 6 0 -1.092718 0.608340 2.133231 10 1 0 -1.376769 1.486680 1.542339 11 1 0 -1.977256 -0.022086 2.256213 12 1 0 -0.770903 0.940996 3.120133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454431 0.000000 3 C 2.437579 1.363267 0.000000 4 O 2.828523 2.294809 1.215102 0.000000 5 H 1.095456 2.105425 3.060355 3.494506 0.000000 6 H 1.087447 2.074568 2.500554 2.382211 1.782008 7 H 1.092784 2.102645 3.240961 3.655344 1.776459 8 H 3.378355 2.053556 1.105068 2.030188 3.887387 9 C 2.474354 1.451120 2.445028 3.591290 2.737121 10 H 2.737410 2.115346 3.092194 4.177677 2.543217 11 H 2.795207 2.098263 3.235042 4.301415 3.167460 12 H 3.393729 2.088701 2.532911 3.745513 3.703901 6 7 8 9 10 6 H 0.000000 7 H 1.778215 0.000000 8 H 3.586439 4.116558 0.000000 9 C 3.380930 2.780704 2.532041 0.000000 10 H 3.709146 3.128752 3.188280 1.096048 0.000000 11 H 3.764472 2.658804 3.387685 1.093146 1.773859 12 H 4.158272 3.771837 2.135911 1.090046 1.776029 11 12 11 H 0.000000 12 H 1.768947 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9235308 4.1895754 2.9649179 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5694236588 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.80D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.002920 0.000803 0.000195 Rot= 0.999999 -0.000214 0.000614 0.001280 Ang= -0.16 deg. 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) = -248.593744549 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332707 -0.003968691 0.001254268 2 7 0.001082475 0.008265294 -0.003584878 3 6 -0.001713193 -0.008645359 0.005311258 4 8 0.000998850 0.004307257 -0.003023743 5 1 -0.000000908 -0.000001620 0.000011210 6 1 -0.000009578 -0.000007328 -0.000001876 7 1 -0.000000308 -0.000002356 0.000001835 8 1 0.000009010 0.000018540 -0.000009190 9 6 -0.000029668 0.000018590 0.000022364 10 1 -0.000005071 0.000010793 0.000007259 11 1 0.000004743 0.000003343 0.000003252 12 1 -0.000003644 0.000001539 0.000008239 ------------------------------------------------------------------- Cartesian Forces: Max 0.008645359 RMS 0.002551445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005717041 RMS 0.001126975 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 58 out of 61 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 DE= -2.22D-06 DEPred=-2.07D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 5.0454D+00 1.1341D-01 Trust test= 1.07D+00 RLast= 3.78D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00161 0.00235 0.00810 0.05138 0.06209 Eigenvalues --- 0.06386 0.06601 0.07082 0.12621 0.13295 Eigenvalues --- 0.14490 0.15924 0.17229 0.17640 0.17885 Eigenvalues --- 0.19483 0.21273 0.25826 0.31894 0.32260 Eigenvalues --- 0.33273 0.33392 0.33730 0.34386 0.35510 Eigenvalues --- 0.35772 0.37737 0.41268 0.869761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.26137470D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94100 0.05900 Iteration 1 RMS(Cart)= 0.00057620 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74848 0.00003 0.00001 0.00008 0.00009 2.74857 R2 2.07011 -0.00001 0.00001 -0.00005 -0.00003 2.07008 R3 2.05498 -0.00000 -0.00001 -0.00000 -0.00001 2.05496 R4 2.06506 0.00000 -0.00001 0.00001 -0.00000 2.06506 R5 2.57620 0.00000 -0.00003 0.00004 0.00000 2.57620 R6 2.74222 0.00006 0.00007 0.00012 0.00019 2.74241 R7 2.29621 -0.00001 0.00002 -0.00003 -0.00002 2.29619 R8 2.08828 0.00000 0.00001 -0.00000 0.00001 2.08828 R9 2.07123 0.00001 0.00000 0.00002 0.00002 2.07125 R10 2.06575 -0.00001 -0.00001 -0.00002 -0.00003 2.06572 R11 2.05989 0.00001 -0.00000 0.00002 0.00001 2.05990 A1 1.92908 -0.00001 0.00002 -0.00007 -0.00005 1.92903 A2 1.89442 0.00001 0.00001 0.00005 0.00006 1.89448 A3 1.92803 -0.00000 -0.00005 -0.00003 -0.00008 1.92795 A4 1.91011 0.00000 -0.00001 0.00007 0.00006 1.91017 A5 1.89453 0.00000 -0.00002 0.00006 0.00004 1.89457 A6 1.90756 -0.00001 0.00005 -0.00008 -0.00003 1.90752 A7 2.09007 -0.00019 0.00000 0.00009 0.00010 2.09017 A8 2.03804 0.00082 -0.00010 0.00017 0.00007 2.03811 A9 2.10483 -0.00025 -0.00009 -0.00010 -0.00019 2.10464 A10 2.19310 0.00012 0.00004 -0.00002 0.00002 2.19312 A11 1.95789 0.00011 -0.00001 0.00006 0.00004 1.95794 A12 2.12970 0.00010 -0.00003 -0.00001 -0.00004 2.12966 A13 1.94664 0.00002 0.00002 0.00013 0.00014 1.94679 A14 1.92554 -0.00000 -0.00002 -0.00005 -0.00007 1.92547 A15 1.91540 0.00000 0.00000 -0.00003 -0.00003 1.91537 A16 1.88926 -0.00000 0.00001 0.00002 0.00003 1.88929 A17 1.89658 -0.00001 0.00000 -0.00003 -0.00003 1.89655 A18 1.88918 -0.00001 -0.00001 -0.00005 -0.00005 1.88913 D1 -1.81484 -0.00060 0.00078 -0.00007 0.00071 -1.81413 D2 0.99375 0.00060 0.00017 0.00044 0.00061 0.99436 D3 0.28009 -0.00059 0.00079 0.00000 0.00079 0.28088 D4 3.08868 0.00060 0.00018 0.00052 0.00070 3.08937 D5 2.37126 -0.00059 0.00083 -0.00008 0.00074 2.37200 D6 -1.10334 0.00060 0.00022 0.00043 0.00065 -1.10269 D7 -0.31416 0.00572 -0.00000 0.00000 -0.00000 -0.31416 D8 2.90244 0.00071 -0.00003 -0.00037 -0.00040 2.90203 D9 -3.10983 0.00427 0.00063 -0.00058 0.00004 -3.10979 D10 0.10676 -0.00074 0.00061 -0.00096 -0.00036 0.10640 D11 -0.95700 -0.00061 -0.00022 -0.00071 -0.00093 -0.95793 D12 1.14331 -0.00061 -0.00021 -0.00063 -0.00085 1.14247 D13 -3.05972 -0.00062 -0.00024 -0.00074 -0.00097 -3.06069 D14 1.84861 0.00061 -0.00081 -0.00015 -0.00097 1.84764 D15 -2.33427 0.00061 -0.00081 -0.00008 -0.00088 -2.33515 D16 -0.25411 0.00061 -0.00083 -0.00018 -0.00101 -0.25512 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001628 0.001800 YES RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-2.696249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4544 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3633 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4511 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.2151 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1051 -DE/DX = 0.0 ! ! R9 R(9,10) 1.096 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0931 -DE/DX = 0.0 ! ! R11 R(9,12) 1.09 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5283 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.5423 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4682 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.4412 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.5484 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.2949 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.7525 -DE/DX = -0.0002 ! ! A8 A(1,2,9) 116.7712 -DE/DX = 0.0008 ! ! A9 A(3,2,9) 120.598 -DE/DX = -0.0002 ! ! A10 A(2,3,4) 125.6553 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 112.1791 -DE/DX = 0.0001 ! ! A12 A(4,3,8) 122.0225 -DE/DX = 0.0001 ! ! A13 A(2,9,10) 111.5344 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.3252 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.7441 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2464 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6661 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.242 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -103.9827 -DE/DX = -0.0006 ! ! D2 D(5,1,2,9) 56.9375 -DE/DX = 0.0006 ! ! D3 D(6,1,2,3) 16.048 -DE/DX = -0.0006 ! ! D4 D(6,1,2,9) 176.9682 -DE/DX = 0.0006 ! ! D5 D(7,1,2,3) 135.8632 -DE/DX = -0.0006 ! ! D6 D(7,1,2,9) -63.2167 -DE/DX = 0.0006 ! ! D7 D(1,2,3,4) -17.9998 -DE/DX = 0.0057 ! ! D8 D(1,2,3,8) 166.2973 -DE/DX = 0.0007 ! ! D9 D(9,2,3,4) -178.1804 -DE/DX = 0.0043 ! ! D10 D(9,2,3,8) 6.1167 -DE/DX = -0.0007 ! ! D11 D(1,2,9,10) -54.832 -DE/DX = -0.0006 ! ! D12 D(1,2,9,11) 65.5071 -DE/DX = -0.0006 ! ! D13 D(1,2,9,12) -175.3089 -DE/DX = -0.0006 ! ! D14 D(3,2,9,10) 105.9174 -DE/DX = 0.0006 ! ! D15 D(3,2,9,11) -133.7436 -DE/DX = 0.0006 ! ! D16 D(3,2,9,12) -14.5596 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01215584 RMS(Int)= 0.01021892 Iteration 2 RMS(Cart)= 0.00028474 RMS(Int)= 0.01021607 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.01021607 Iteration 1 RMS(Cart)= 0.00518412 RMS(Int)= 0.00438013 Iteration 2 RMS(Cart)= 0.00221959 RMS(Int)= 0.00488750 Iteration 3 RMS(Cart)= 0.00095181 RMS(Int)= 0.00536523 Iteration 4 RMS(Cart)= 0.00040844 RMS(Int)= 0.00560523 Iteration 5 RMS(Cart)= 0.00017532 RMS(Int)= 0.00571373 Iteration 6 RMS(Cart)= 0.00007527 RMS(Int)= 0.00576124 Iteration 7 RMS(Cart)= 0.00003231 RMS(Int)= 0.00578181 Iteration 8 RMS(Cart)= 0.00001387 RMS(Int)= 0.00579067 Iteration 9 RMS(Cart)= 0.00000596 RMS(Int)= 0.00579448 Iteration 10 RMS(Cart)= 0.00000256 RMS(Int)= 0.00579612 Iteration 11 RMS(Cart)= 0.00000110 RMS(Int)= 0.00579682 Iteration 12 RMS(Cart)= 0.00000047 RMS(Int)= 0.00579713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250477 -0.575472 0.123826 2 7 0 -0.031274 -0.137160 1.493262 3 6 0 1.236072 -0.106729 1.994703 4 8 0 2.215547 -0.606482 1.477264 5 1 0 -0.459653 0.281957 -0.525071 6 1 0 0.645962 -1.082962 -0.224595 7 1 0 -1.097608 -1.263997 0.074033 8 1 0 1.295867 0.451740 2.946398 9 6 0 -1.093193 0.614086 2.136693 10 1 0 -1.371017 1.499024 1.552697 11 1 0 -1.982252 -0.010790 2.255192 12 1 0 -0.768659 0.936786 3.126018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454483 0.000000 3 C 2.435103 1.363281 0.000000 4 O 2.813187 2.295369 1.215264 0.000000 5 H 1.095448 2.105430 3.061996 3.457652 0.000000 6 H 1.087448 2.074661 2.495305 2.363673 1.782042 7 H 1.092785 2.102627 3.236403 3.657646 1.776481 8 H 3.378351 2.054193 1.105073 2.030763 3.893812 9 C 2.485327 1.451222 2.442378 3.587811 2.756205 10 H 2.756958 2.115548 3.093659 4.159602 2.574676 11 H 2.803682 2.098291 3.230274 4.310631 3.183374 12 H 3.401263 2.088777 2.527398 3.742399 3.722195 6 7 8 9 10 6 H 0.000000 7 H 1.778198 0.000000 8 H 3.582301 4.113752 0.000000 9 C 3.388260 2.789585 2.527763 0.000000 10 H 3.727415 3.145709 3.186138 1.096062 0.000000 11 H 3.769138 2.666567 3.381977 1.093132 1.773879 12 H 4.160185 3.777071 2.128332 1.090056 1.776031 11 12 11 H 0.000000 12 H 1.768911 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8838770 4.2082245 2.9690215 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6042334333 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.81D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.017144 0.008814 -0.005575 Rot= 0.999989 -0.000403 -0.002382 -0.003919 Ang= -0.53 deg. 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) = -248.594313190 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001426482 -0.002772728 0.001446000 2 7 0.002785173 0.005243353 -0.000830891 3 6 0.000188334 0.001195660 -0.001363827 4 8 -0.000002319 0.000050542 -0.000025577 5 1 0.000124648 -0.000108991 -0.000100525 6 1 0.000036475 0.000342320 0.000093951 7 1 -0.000162770 0.000079362 0.000097886 8 1 -0.000603790 -0.002655508 0.001400840 9 6 -0.000995018 -0.001450823 -0.000615393 10 1 0.000240813 -0.000101211 -0.000058085 11 1 -0.000298037 0.000194240 0.000092079 12 1 0.000112974 -0.000016216 -0.000136459 ------------------------------------------------------------------- Cartesian Forces: Max 0.005243353 RMS 0.001337288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003415872 RMS 0.000806555 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00161 0.00235 0.00808 0.05135 0.06209 Eigenvalues --- 0.06386 0.06601 0.07082 0.12619 0.13295 Eigenvalues --- 0.14494 0.15925 0.17228 0.17643 0.17872 Eigenvalues --- 0.19392 0.21265 0.25831 0.31898 0.32264 Eigenvalues --- 0.33272 0.33390 0.33729 0.34386 0.35512 Eigenvalues --- 0.35777 0.37730 0.41276 0.869771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.60271254D-04 EMin= 1.60932029D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02505122 RMS(Int)= 0.00063600 Iteration 2 RMS(Cart)= 0.00076862 RMS(Int)= 0.00025745 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00025745 Iteration 1 RMS(Cart)= 0.00003151 RMS(Int)= 0.00002761 Iteration 2 RMS(Cart)= 0.00001358 RMS(Int)= 0.00003081 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00003384 Iteration 4 RMS(Cart)= 0.00000252 RMS(Int)= 0.00003537 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00003606 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74857 -0.00049 0.00000 -0.00232 -0.00232 2.74625 R2 2.07010 -0.00005 0.00000 -0.00059 -0.00059 2.06950 R3 2.05498 -0.00016 0.00000 -0.00007 -0.00007 2.05491 R4 2.06506 0.00007 0.00000 0.00064 0.00064 2.06570 R5 2.57623 -0.00042 0.00000 -0.00468 -0.00468 2.57155 R6 2.74241 -0.00034 0.00000 -0.00212 -0.00212 2.74029 R7 2.29652 -0.00001 0.00000 0.00093 0.00093 2.29745 R8 2.08828 -0.00017 0.00000 -0.00002 -0.00002 2.08826 R9 2.07126 -0.00011 0.00000 -0.00062 -0.00062 2.07064 R10 2.06572 0.00014 0.00000 0.00074 0.00074 2.06647 R11 2.05991 -0.00010 0.00000 0.00009 0.00009 2.06000 A1 1.92903 0.00021 0.00000 0.00076 0.00076 1.92980 A2 1.89449 -0.00024 0.00000 -0.00089 -0.00089 1.89360 A3 1.92794 -0.00012 0.00000 -0.00029 -0.00029 1.92765 A4 1.91017 -0.00013 0.00000 -0.00073 -0.00073 1.90944 A5 1.89457 -0.00001 0.00000 -0.00039 -0.00039 1.89418 A6 1.90753 0.00028 0.00000 0.00155 0.00155 1.90908 A7 2.08649 0.00065 0.00000 0.01117 0.01053 2.09703 A8 2.05236 -0.00150 0.00000 -0.00584 -0.00661 2.04575 A9 2.10089 0.00118 0.00000 0.01322 0.01260 2.11348 A10 2.19379 0.00004 0.00000 0.00188 0.00122 2.19501 A11 1.95881 -0.00004 0.00000 -0.00145 -0.00211 1.95671 A12 2.13046 0.00005 0.00000 0.00058 -0.00008 2.13038 A13 1.94679 -0.00044 0.00000 -0.00261 -0.00261 1.94418 A14 1.92547 0.00064 0.00000 0.00332 0.00332 1.92879 A15 1.91537 -0.00022 0.00000 -0.00057 -0.00057 1.91480 A16 1.88929 -0.00005 0.00000 0.00001 0.00001 1.88929 A17 1.89655 0.00012 0.00000 -0.00120 -0.00120 1.89535 A18 1.88913 -0.00004 0.00000 0.00110 0.00110 1.89023 D1 -1.82517 -0.00061 0.00000 -0.05540 -0.05528 -1.88045 D2 1.00540 0.00076 0.00000 0.01138 0.01126 1.01666 D3 0.26985 -0.00079 0.00000 -0.05639 -0.05627 0.21357 D4 3.10042 0.00058 0.00000 0.01039 0.01027 3.11069 D5 2.36097 -0.00066 0.00000 -0.05522 -0.05510 2.30587 D6 -1.09165 0.00071 0.00000 0.01156 0.01144 -1.08021 D7 -0.20944 0.00051 0.00000 0.00000 0.00000 -0.20944 D8 2.91512 0.00342 0.00000 0.06637 0.06659 2.98171 D9 -3.03124 -0.00041 0.00000 -0.06522 -0.06569 -3.09693 D10 0.09333 0.00250 0.00000 0.00115 0.00090 0.09422 D11 -0.96910 -0.00078 0.00000 -0.02009 -0.02001 -0.98911 D12 1.13130 -0.00071 0.00000 -0.01957 -0.01949 1.11181 D13 -3.07185 -0.00050 0.00000 -0.01651 -0.01644 -3.08829 D14 1.85880 0.00049 0.00000 0.04684 0.04677 1.90556 D15 -2.32399 0.00057 0.00000 0.04737 0.04729 -2.27670 D16 -0.24396 0.00078 0.00000 0.05042 0.05034 -0.19362 Item Value Threshold Converged? Maximum Force 0.003353 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.059586 0.001800 NO RMS Displacement 0.025014 0.001200 NO Predicted change in Energy=-2.859663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251774 -0.566920 0.122527 2 7 0 -0.017019 -0.105628 1.480484 3 6 0 1.244110 -0.098930 1.991659 4 8 0 2.214614 -0.637896 1.495973 5 1 0 -0.490008 0.276239 -0.534470 6 1 0 0.649090 -1.060058 -0.234856 7 1 0 -1.085925 -1.272966 0.097915 8 1 0 1.295919 0.423044 2.964295 9 6 0 -1.092136 0.619143 2.129801 10 1 0 -1.392567 1.496302 1.545879 11 1 0 -1.967085 -0.024661 2.255418 12 1 0 -0.767904 0.952330 3.115797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453254 0.000000 3 C 2.439331 1.360805 0.000000 4 O 2.823908 2.294282 1.215758 0.000000 5 H 1.095134 2.104657 3.086948 3.503330 0.000000 6 H 1.087411 2.072927 2.497035 2.371677 1.781293 7 H 1.093121 2.101602 3.223924 3.640252 1.776250 8 H 3.383937 2.050609 1.105062 2.031148 3.930960 9 C 2.478327 1.450098 2.448011 3.593951 2.752904 10 H 2.753947 2.112485 3.113767 4.191544 2.575076 11 H 2.790262 2.099962 3.222865 4.294115 3.171084 12 H 3.396200 2.087428 2.533186 3.748074 3.722738 6 7 8 9 10 6 H 0.000000 7 H 1.779422 0.000000 8 H 3.585045 4.094602 0.000000 9 C 3.382778 2.776450 2.537251 0.000000 10 H 3.724830 3.139980 3.223623 1.095733 0.000000 11 H 3.757377 2.643772 3.368997 1.093526 1.773936 12 H 4.157457 3.763070 2.135992 1.090105 1.775036 11 12 11 H 0.000000 12 H 1.769972 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9224559 4.1909325 2.9615688 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5838269670 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.68D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.017883 0.006023 -0.002663 Rot= 0.999991 0.000418 0.001922 0.003801 Ang= 0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594602980 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225314 -0.002592555 0.000914623 2 7 0.000518524 0.005518172 -0.002490410 3 6 -0.000704746 -0.005581371 0.003314026 4 8 0.000380756 0.002802132 -0.001742462 5 1 -0.000000744 0.000001564 -0.000049408 6 1 0.000009643 0.000013807 -0.000025274 7 1 0.000004034 -0.000001513 0.000008866 8 1 -0.000019886 -0.000043147 -0.000040540 9 6 0.000018152 -0.000103644 0.000144811 10 1 0.000016511 -0.000025507 -0.000016237 11 1 0.000008660 0.000000305 -0.000004903 12 1 -0.000005591 0.000011756 -0.000013092 ------------------------------------------------------------------- Cartesian Forces: Max 0.005581371 RMS 0.001651894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003560735 RMS 0.000709606 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.90D-04 DEPred=-2.86D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D+00 4.9073D-01 Trust test= 1.01D+00 RLast= 1.64D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00235 0.00795 0.05144 0.06210 Eigenvalues --- 0.06384 0.06603 0.07078 0.12612 0.13291 Eigenvalues --- 0.14500 0.15950 0.17233 0.17640 0.17822 Eigenvalues --- 0.19133 0.21303 0.25909 0.31927 0.32278 Eigenvalues --- 0.33268 0.33392 0.33727 0.34385 0.35519 Eigenvalues --- 0.35791 0.37712 0.41313 0.869811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.70100355D-06 EMin= 1.60696795D-03 Quartic linear search produced a step of 0.03609. Iteration 1 RMS(Cart)= 0.00654336 RMS(Int)= 0.00002669 Iteration 2 RMS(Cart)= 0.00002919 RMS(Int)= 0.00001316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001316 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74625 0.00006 -0.00008 -0.00003 -0.00011 2.74614 R2 2.06950 0.00003 -0.00002 0.00001 -0.00001 2.06949 R3 2.05491 0.00001 -0.00000 0.00004 0.00004 2.05495 R4 2.06570 -0.00000 0.00002 0.00013 0.00015 2.06585 R5 2.57155 0.00024 -0.00017 0.00070 0.00053 2.57208 R6 2.74029 -0.00004 -0.00008 -0.00052 -0.00059 2.73969 R7 2.29745 -0.00023 0.00003 -0.00028 -0.00025 2.29720 R8 2.08826 -0.00006 -0.00000 -0.00021 -0.00021 2.08805 R9 2.07064 -0.00002 -0.00002 -0.00008 -0.00011 2.07053 R10 2.06647 -0.00001 0.00003 0.00011 0.00014 2.06661 R11 2.06000 -0.00001 0.00000 -0.00002 -0.00002 2.05998 A1 1.92980 0.00005 0.00003 -0.00014 -0.00011 1.92969 A2 1.89360 0.00001 -0.00003 -0.00022 -0.00025 1.89335 A3 1.92765 -0.00002 -0.00001 0.00067 0.00066 1.92831 A4 1.90944 -0.00004 -0.00003 0.00021 0.00018 1.90962 A5 1.89418 -0.00001 -0.00001 -0.00007 -0.00009 1.89409 A6 1.90908 0.00000 0.00006 -0.00046 -0.00041 1.90867 A7 2.09703 -0.00035 0.00038 -0.00068 -0.00035 2.09668 A8 2.04575 0.00059 -0.00024 0.00194 0.00165 2.04740 A9 2.11348 -0.00005 0.00045 0.00072 0.00113 2.11462 A10 2.19501 -0.00024 0.00004 -0.00098 -0.00096 2.19405 A11 1.95671 0.00017 -0.00008 0.00032 0.00022 1.95692 A12 2.13038 0.00020 -0.00000 0.00072 0.00070 2.13107 A13 1.94418 -0.00005 -0.00009 -0.00038 -0.00047 1.94371 A14 1.92879 -0.00000 0.00012 0.00038 0.00050 1.92929 A15 1.91480 0.00002 -0.00002 0.00001 -0.00001 1.91479 A16 1.88929 0.00001 0.00000 -0.00010 -0.00010 1.88919 A17 1.89535 0.00001 -0.00004 -0.00001 -0.00006 1.89529 A18 1.89023 0.00001 0.00004 0.00011 0.00015 1.89037 D1 -1.88045 -0.00042 -0.00199 -0.01316 -0.01515 -1.89560 D2 1.01666 0.00042 0.00041 -0.00425 -0.00385 1.01281 D3 0.21357 -0.00043 -0.00203 -0.01312 -0.01515 0.19843 D4 3.11069 0.00041 0.00037 -0.00421 -0.00384 3.10684 D5 2.30587 -0.00043 -0.00199 -0.01342 -0.01540 2.29047 D6 -1.08021 0.00041 0.00041 -0.00451 -0.00410 -1.08431 D7 -0.20944 0.00356 0.00000 0.00000 0.00000 -0.20944 D8 2.98171 0.00051 0.00240 -0.00128 0.00113 2.98284 D9 -3.09693 0.00260 -0.00237 -0.00942 -0.01181 -3.10873 D10 0.09422 -0.00046 0.00003 -0.01070 -0.01068 0.08354 D11 -0.98911 -0.00039 -0.00072 0.00407 0.00335 -0.98576 D12 1.11181 -0.00041 -0.00070 0.00395 0.00324 1.11506 D13 -3.08829 -0.00039 -0.00059 0.00433 0.00373 -3.08456 D14 1.90556 0.00042 0.00169 0.01286 0.01455 1.92012 D15 -2.27670 0.00040 0.00171 0.01274 0.01445 -2.26225 D16 -0.19362 0.00042 0.00182 0.01312 0.01494 -0.17869 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.020814 0.001800 NO RMS Displacement 0.006546 0.001200 NO Predicted change in Energy=-2.372286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250857 -0.564813 0.121354 2 7 0 -0.016634 -0.101029 1.478492 3 6 0 1.243563 -0.101485 1.992749 4 8 0 2.210727 -0.648910 1.500137 5 1 0 -0.496699 0.276250 -0.535515 6 1 0 0.652998 -1.051453 -0.237439 7 1 0 -1.079636 -1.277332 0.098240 8 1 0 1.296679 0.421925 2.964415 9 6 0 -1.092319 0.620529 2.129743 10 1 0 -1.398835 1.494301 1.544014 11 1 0 -1.964085 -0.026587 2.260993 12 1 0 -0.765590 0.958605 3.113238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453196 0.000000 3 C 2.439279 1.361087 0.000000 4 O 2.822678 2.293857 1.215626 0.000000 5 H 1.095127 2.104525 3.092461 3.511404 0.000000 6 H 1.087430 2.072711 2.494984 2.368065 1.781417 7 H 1.093203 2.102084 3.220098 3.631352 1.776254 8 H 3.384008 2.050912 1.104950 2.031325 3.935344 9 C 2.479258 1.449784 2.448758 3.594161 2.752616 10 H 2.753500 2.111835 3.119320 4.198120 2.573312 11 H 2.793366 2.100100 3.219716 4.288968 3.172600 12 H 3.396634 2.087140 2.532979 3.747621 3.721734 6 7 8 9 10 6 H 0.000000 7 H 1.779247 0.000000 8 H 3.582881 4.092591 0.000000 9 C 3.383077 2.780115 2.538392 0.000000 10 H 3.723500 3.142307 3.230066 1.095677 0.000000 11 H 3.760537 2.650305 3.365791 1.093601 1.773885 12 H 4.156893 3.766729 2.136148 1.090096 1.774946 11 12 11 H 0.000000 12 H 1.770118 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9214261 4.1914356 2.9614004 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5856004252 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.67D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.003025 0.000782 0.000090 Rot= 0.999999 -0.000217 0.000641 0.001387 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594605530 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347256 -0.002576106 0.000916966 2 7 0.000938957 0.005424230 -0.002417954 3 6 -0.001285748 -0.005793468 0.003256177 4 8 0.000724872 0.002910270 -0.001785370 5 1 -0.000007422 0.000005224 0.000004917 6 1 -0.000009114 -0.000000121 -0.000001287 7 1 -0.000006303 0.000003152 -0.000004276 8 1 0.000004763 0.000011633 -0.000011701 9 6 -0.000011062 0.000016993 0.000031231 10 1 0.000003387 -0.000004037 0.000005724 11 1 0.000000361 -0.000000014 0.000001016 12 1 -0.000005435 0.000002245 0.000004557 ------------------------------------------------------------------- Cartesian Forces: Max 0.005793468 RMS 0.001681211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003705290 RMS 0.000732476 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 59 out of 61 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 DE= -2.55D-06 DEPred=-2.37D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 5.0454D+00 1.2312D-01 Trust test= 1.08D+00 RLast= 4.10D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00153 0.00236 0.00756 0.05229 0.06210 Eigenvalues --- 0.06383 0.06603 0.07090 0.12612 0.13302 Eigenvalues --- 0.14503 0.15955 0.17243 0.17633 0.17852 Eigenvalues --- 0.19288 0.21239 0.25985 0.31877 0.32287 Eigenvalues --- 0.33267 0.33389 0.33720 0.34385 0.35545 Eigenvalues --- 0.35791 0.37698 0.41174 0.870041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.61244271D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99491 0.00509 Iteration 1 RMS(Cart)= 0.00026551 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74614 0.00002 0.00000 0.00004 0.00004 2.74618 R2 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 R3 2.05495 -0.00001 -0.00000 -0.00002 -0.00002 2.05492 R4 2.06585 0.00000 -0.00000 0.00001 0.00001 2.06586 R5 2.57208 0.00004 -0.00000 0.00010 0.00010 2.57218 R6 2.73969 0.00004 0.00000 0.00008 0.00009 2.73978 R7 2.29720 -0.00001 0.00000 -0.00002 -0.00002 2.29718 R8 2.08805 -0.00000 0.00000 -0.00002 -0.00001 2.08804 R9 2.07053 -0.00001 0.00000 -0.00002 -0.00002 2.07051 R10 2.06661 -0.00000 -0.00000 -0.00000 -0.00000 2.06660 R11 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 A1 1.92969 -0.00001 0.00000 -0.00009 -0.00009 1.92960 A2 1.89335 0.00001 0.00000 0.00005 0.00006 1.89341 A3 1.92831 0.00000 -0.00000 0.00002 0.00001 1.92833 A4 1.90962 0.00000 -0.00000 0.00005 0.00005 1.90967 A5 1.89409 -0.00000 0.00000 -0.00005 -0.00005 1.89404 A6 1.90867 -0.00000 0.00000 0.00001 0.00002 1.90869 A7 2.09668 -0.00010 0.00000 0.00002 0.00002 2.09670 A8 2.04740 0.00041 -0.00001 0.00019 0.00018 2.04759 A9 2.11462 -0.00013 -0.00001 -0.00014 -0.00015 2.11447 A10 2.19405 0.00005 0.00000 -0.00001 -0.00000 2.19404 A11 1.95692 0.00005 -0.00000 0.00002 0.00001 1.95694 A12 2.13107 0.00005 -0.00000 0.00001 0.00000 2.13108 A13 1.94371 -0.00000 0.00000 0.00002 0.00003 1.94373 A14 1.92929 -0.00000 -0.00000 -0.00002 -0.00003 1.92927 A15 1.91479 0.00001 0.00000 0.00002 0.00002 1.91481 A16 1.88919 0.00000 0.00000 -0.00000 0.00000 1.88919 A17 1.89529 -0.00000 0.00000 -0.00001 -0.00001 1.89528 A18 1.89037 -0.00000 -0.00000 -0.00001 -0.00001 1.89036 D1 -1.89560 -0.00040 0.00008 -0.00012 -0.00004 -1.89564 D2 1.01281 0.00040 0.00002 0.00021 0.00023 1.01304 D3 0.19843 -0.00040 0.00008 -0.00007 0.00001 0.19843 D4 3.10684 0.00040 0.00002 0.00025 0.00027 3.10711 D5 2.29047 -0.00039 0.00008 -0.00001 0.00007 2.29054 D6 -1.08431 0.00041 0.00002 0.00032 0.00034 -1.08397 D7 -0.20944 0.00371 -0.00000 0.00000 -0.00000 -0.20944 D8 2.98284 0.00044 -0.00001 -0.00027 -0.00027 2.98256 D9 -3.10873 0.00280 0.00006 -0.00038 -0.00032 -3.10905 D10 0.08354 -0.00047 0.00005 -0.00065 -0.00060 0.08295 D11 -0.98576 -0.00041 -0.00002 -0.00049 -0.00050 -0.98626 D12 1.11506 -0.00041 -0.00002 -0.00049 -0.00050 1.11456 D13 -3.08456 -0.00041 -0.00002 -0.00050 -0.00052 -3.08508 D14 1.92012 0.00041 -0.00007 -0.00013 -0.00021 1.91991 D15 -2.26225 0.00041 -0.00007 -0.00013 -0.00021 -2.26246 D16 -0.17869 0.00041 -0.00008 -0.00015 -0.00023 -0.17891 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.878622D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4532 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3611 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4498 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2156 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0957 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0936 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5631 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.481 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4842 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.4132 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.5235 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3589 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1309 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 117.3074 -DE/DX = 0.0004 ! ! A9 A(3,2,9) 121.1586 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 125.7097 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 112.1234 -DE/DX = 0.0001 ! ! A12 A(4,3,8) 122.1016 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.3662 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.5402 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.7092 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2427 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5922 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.3103 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -108.6098 -DE/DX = -0.0004 ! ! D2 D(5,1,2,9) 58.03 -DE/DX = 0.0004 ! ! D3 D(6,1,2,3) 11.3691 -DE/DX = -0.0004 ! ! D4 D(6,1,2,9) 178.0089 -DE/DX = 0.0004 ! ! D5 D(7,1,2,3) 131.2341 -DE/DX = -0.0004 ! ! D6 D(7,1,2,9) -62.1261 -DE/DX = 0.0004 ! ! D7 D(1,2,3,4) -11.9999 -DE/DX = 0.0037 ! ! D8 D(1,2,3,8) 170.904 -DE/DX = 0.0004 ! ! D9 D(9,2,3,4) -178.1172 -DE/DX = 0.0028 ! ! D10 D(9,2,3,8) 4.7867 -DE/DX = -0.0005 ! ! D11 D(1,2,9,10) -56.4797 -DE/DX = -0.0004 ! ! D12 D(1,2,9,11) 63.8882 -DE/DX = -0.0004 ! ! D13 D(1,2,9,12) -176.7322 -DE/DX = -0.0004 ! ! D14 D(3,2,9,10) 110.0146 -DE/DX = 0.0004 ! ! D15 D(3,2,9,11) -129.6175 -DE/DX = 0.0004 ! ! D16 D(3,2,9,12) -10.2379 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01165275 RMS(Int)= 0.01025642 Iteration 2 RMS(Cart)= 0.00029005 RMS(Int)= 0.01025357 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.01025357 Iteration 1 RMS(Cart)= 0.00501038 RMS(Int)= 0.00442789 Iteration 2 RMS(Cart)= 0.00216182 RMS(Int)= 0.00494154 Iteration 3 RMS(Cart)= 0.00093388 RMS(Int)= 0.00542913 Iteration 4 RMS(Cart)= 0.00040364 RMS(Int)= 0.00567605 Iteration 5 RMS(Cart)= 0.00017450 RMS(Int)= 0.00578853 Iteration 6 RMS(Cart)= 0.00007545 RMS(Int)= 0.00583816 Iteration 7 RMS(Cart)= 0.00003262 RMS(Int)= 0.00585979 Iteration 8 RMS(Cart)= 0.00001411 RMS(Int)= 0.00586918 Iteration 9 RMS(Cart)= 0.00000610 RMS(Int)= 0.00587325 Iteration 10 RMS(Cart)= 0.00000264 RMS(Int)= 0.00587501 Iteration 11 RMS(Cart)= 0.00000114 RMS(Int)= 0.00587577 Iteration 12 RMS(Cart)= 0.00000049 RMS(Int)= 0.00587610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249349 -0.571438 0.121249 2 7 0 -0.020721 -0.098710 1.476277 3 6 0 1.235055 -0.119118 2.001013 4 8 0 2.217396 -0.602225 1.472094 5 1 0 -0.483690 0.266381 -0.543931 6 1 0 0.652882 -1.068371 -0.227363 7 1 0 -1.083865 -1.277235 0.097985 8 1 0 1.288176 0.401537 2.974149 9 6 0 -1.092095 0.625601 2.131672 10 1 0 -1.392701 1.505069 1.551442 11 1 0 -1.968064 -0.016734 2.258357 12 1 0 -0.763708 0.955244 3.117477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453218 0.000000 3 C 2.437532 1.361153 0.000000 4 O 2.812573 2.294061 1.215788 0.000000 5 H 1.095136 2.104488 3.095067 3.480619 0.000000 6 H 1.087426 2.072769 2.491117 2.356513 1.781454 7 H 1.093210 2.102114 3.215609 3.638976 1.776237 8 H 3.383741 2.051117 1.104942 2.031541 3.941404 9 C 2.486950 1.449832 2.446897 3.591007 2.767318 10 H 2.768499 2.111892 3.121731 4.180884 2.598314 11 H 2.798018 2.100123 3.215071 4.298731 3.183762 12 H 3.401868 2.087197 2.528992 3.744326 3.736155 6 7 8 9 10 6 H 0.000000 7 H 1.779260 0.000000 8 H 3.579652 4.088664 0.000000 9 C 3.388146 2.785091 2.534889 0.000000 10 H 3.737800 3.154224 3.229394 1.095671 0.000000 11 H 3.762194 2.652900 3.360121 1.093602 1.773881 12 H 4.158089 3.768793 2.130109 1.090098 1.774938 11 12 11 H 0.000000 12 H 1.770114 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8906364 4.2048311 2.9647275 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6098921979 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.67D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.014135 0.008526 -0.004620 Rot= 0.999990 -0.000369 -0.002149 -0.003981 Ang= -0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594813475 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067560 -0.001502996 0.000940631 2 7 0.001819230 0.002306415 -0.000097939 3 6 0.000947543 0.004536223 -0.002785582 4 8 -0.000322258 -0.001616625 0.000910754 5 1 0.000129377 -0.000124483 -0.000113242 6 1 0.000048873 0.000318492 0.000019470 7 1 -0.000165314 0.000077499 0.000105114 8 1 -0.000611483 -0.002658495 0.001340193 9 6 -0.000826110 -0.001424891 -0.000236952 10 1 0.000268816 -0.000106409 -0.000066279 11 1 -0.000305650 0.000182480 0.000088281 12 1 0.000084535 0.000012791 -0.000104449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004536223 RMS 0.001270876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003258466 RMS 0.000815988 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00153 0.00236 0.00754 0.05238 0.06210 Eigenvalues --- 0.06384 0.06602 0.07090 0.12610 0.13302 Eigenvalues --- 0.14508 0.15953 0.17243 0.17624 0.17843 Eigenvalues --- 0.19181 0.21225 0.25993 0.31880 0.32290 Eigenvalues --- 0.33265 0.33388 0.33719 0.34385 0.35546 Eigenvalues --- 0.35795 0.37686 0.41182 0.870061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.59080847D-04 EMin= 1.53098971D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02642777 RMS(Int)= 0.00069644 Iteration 2 RMS(Cart)= 0.00086685 RMS(Int)= 0.00028254 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00028254 Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00002124 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00002371 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00002606 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00002725 Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.00002779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74618 -0.00032 0.00000 -0.00185 -0.00185 2.74434 R2 2.06951 -0.00005 0.00000 -0.00063 -0.00063 2.06888 R3 2.05494 -0.00011 0.00000 -0.00004 -0.00004 2.05490 R4 2.06587 0.00007 0.00000 0.00077 0.00077 2.06663 R5 2.57221 -0.00020 0.00000 -0.00301 -0.00301 2.56920 R6 2.73978 -0.00024 0.00000 -0.00183 -0.00183 2.73796 R7 2.29751 -0.00001 0.00000 0.00064 0.00064 2.29815 R8 2.08804 -0.00010 0.00000 0.00005 0.00005 2.08809 R9 2.07052 -0.00012 0.00000 -0.00082 -0.00082 2.06970 R10 2.06661 0.00015 0.00000 0.00090 0.00090 2.06751 R11 2.05999 -0.00007 0.00000 0.00001 0.00001 2.06000 A1 1.92960 0.00023 0.00000 0.00052 0.00052 1.93012 A2 1.89341 -0.00016 0.00000 -0.00068 -0.00068 1.89273 A3 1.92832 -0.00015 0.00000 0.00001 0.00001 1.92833 A4 1.90967 -0.00017 0.00000 -0.00055 -0.00055 1.90912 A5 1.89405 -0.00001 0.00000 -0.00061 -0.00061 1.89344 A6 1.90869 0.00026 0.00000 0.00132 0.00132 1.91001 A7 2.09408 0.00051 0.00000 0.00822 0.00738 2.10146 A8 2.05755 -0.00125 0.00000 -0.00362 -0.00451 2.05304 A9 2.11178 0.00089 0.00000 0.00955 0.00872 2.12050 A10 2.19405 0.00020 0.00000 0.00228 0.00164 2.19569 A11 1.95715 0.00002 0.00000 -0.00048 -0.00112 1.95603 A12 2.13121 -0.00005 0.00000 0.00063 -0.00001 2.13121 A13 1.94374 -0.00049 0.00000 -0.00300 -0.00300 1.94073 A14 1.92926 0.00063 0.00000 0.00328 0.00328 1.93255 A15 1.91481 -0.00015 0.00000 -0.00025 -0.00025 1.91455 A16 1.88919 -0.00003 0.00000 -0.00015 -0.00015 1.88904 A17 1.89528 0.00010 0.00000 -0.00105 -0.00106 1.89423 A18 1.89036 -0.00005 0.00000 0.00121 0.00121 1.89157 D1 -1.90700 -0.00037 0.00000 -0.06312 -0.06302 -1.97002 D2 1.02441 0.00050 0.00000 0.01221 0.01211 1.03652 D3 0.18707 -0.00054 0.00000 -0.06390 -0.06381 0.12327 D4 3.11848 0.00033 0.00000 0.01142 0.01133 3.12981 D5 2.27917 -0.00041 0.00000 -0.06270 -0.06261 2.21657 D6 -1.07260 0.00047 0.00000 0.01262 0.01252 -1.06008 D7 -0.10472 -0.00144 0.00000 0.00000 0.00001 -0.10472 D8 2.99514 0.00326 0.00000 0.06546 0.06564 3.06078 D9 -3.02949 -0.00207 0.00000 -0.07609 -0.07646 -3.10595 D10 0.07037 0.00262 0.00000 -0.01063 -0.01083 0.05955 D11 -0.99776 -0.00056 0.00000 -0.02334 -0.02328 -1.02104 D12 1.10305 -0.00050 0.00000 -0.02332 -0.02326 1.07980 D13 -3.09659 -0.00027 0.00000 -0.01993 -0.01987 -3.11645 D14 1.93141 0.00027 0.00000 0.05259 0.05253 1.98394 D15 -2.25096 0.00033 0.00000 0.05262 0.05255 -2.19841 D16 -0.16741 0.00056 0.00000 0.05600 0.05594 -0.11148 Item Value Threshold Converged? Maximum Force 0.003430 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.071617 0.001800 NO RMS Displacement 0.026392 0.001200 NO Predicted change in Energy=-2.882742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249480 -0.562459 0.119068 2 7 0 -0.006988 -0.063913 1.461325 3 6 0 1.241325 -0.111280 1.997866 4 8 0 2.213119 -0.640124 1.492978 5 1 0 -0.515247 0.258721 -0.554447 6 1 0 0.657935 -1.043262 -0.238532 7 1 0 -1.068397 -1.287276 0.122140 8 1 0 1.286324 0.376394 2.988376 9 6 0 -1.090650 0.631229 2.125902 10 1 0 -1.415216 1.503127 1.547979 11 1 0 -1.951377 -0.030894 2.259137 12 1 0 -0.762035 0.969738 3.108630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452241 0.000000 3 C 2.440480 1.359561 0.000000 4 O 2.821001 2.293882 1.216130 0.000000 5 H 1.094802 2.103748 3.120376 3.527584 0.000000 6 H 1.087406 2.071416 2.492070 2.362042 1.780820 7 H 1.093615 2.101577 3.199395 3.614740 1.775908 8 H 3.387191 2.049002 1.104971 2.031865 3.976317 9 C 2.481903 1.448864 2.450677 3.596084 2.766608 10 H 2.769002 2.108608 3.141006 4.214423 2.603590 11 H 2.785481 2.101961 3.204382 4.277988 3.172159 12 H 3.398208 2.086179 2.532952 3.748803 3.739596 6 7 8 9 10 6 H 0.000000 7 H 1.780407 0.000000 8 H 3.580954 4.065442 0.000000 9 C 3.384083 2.774207 2.541418 0.000000 10 H 3.738138 3.152721 3.262298 1.095238 0.000000 11 H 3.751233 2.631521 3.343707 1.094079 1.773819 12 H 4.155956 3.755941 2.135952 1.090105 1.773917 11 12 11 H 0.000000 12 H 1.771281 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9201680 4.1912664 2.9586304 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5896076745 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.56D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.018602 0.006412 -0.002898 Rot= 0.999987 0.000347 0.002250 0.004575 Ang= 0.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595107871 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210125 -0.001209916 0.000395336 2 7 0.000531946 0.002602305 -0.001220489 3 6 -0.000235041 -0.002591435 0.001509178 4 8 -0.000004808 0.001329479 -0.000720743 5 1 0.000012055 -0.000014522 -0.000050097 6 1 0.000003802 0.000007596 -0.000031609 7 1 0.000023481 -0.000009695 0.000031175 8 1 -0.000025622 -0.000066456 -0.000023755 9 6 -0.000107961 -0.000102973 0.000107526 10 1 -0.000015574 0.000027234 -0.000010812 11 1 0.000029259 0.000012701 0.000015711 12 1 -0.000001412 0.000015682 -0.000001422 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602305 RMS 0.000774452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001600941 RMS 0.000329469 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.94D-04 DEPred=-2.88D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D+00 5.4491D-01 Trust test= 1.02D+00 RLast= 1.82D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00236 0.00744 0.05197 0.06212 Eigenvalues --- 0.06378 0.06608 0.07086 0.12599 0.13298 Eigenvalues --- 0.14516 0.15943 0.17242 0.17556 0.17819 Eigenvalues --- 0.18846 0.21169 0.26087 0.31929 0.32303 Eigenvalues --- 0.33262 0.33386 0.33717 0.34384 0.35551 Eigenvalues --- 0.35826 0.37642 0.41203 0.870211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.97182499D-06 EMin= 1.52847869D-03 Quartic linear search produced a step of 0.05582. Iteration 1 RMS(Cart)= 0.00791744 RMS(Int)= 0.00004040 Iteration 2 RMS(Cart)= 0.00004246 RMS(Int)= 0.00002214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002214 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74434 0.00013 -0.00010 0.00035 0.00024 2.74458 R2 2.06888 0.00002 -0.00004 -0.00007 -0.00011 2.06877 R3 2.05490 0.00001 -0.00000 0.00001 0.00001 2.05491 R4 2.06663 -0.00001 0.00004 0.00011 0.00015 2.06679 R5 2.56920 0.00010 -0.00017 0.00033 0.00017 2.56936 R6 2.73796 0.00010 -0.00010 0.00011 0.00000 2.73796 R7 2.29815 -0.00028 0.00004 -0.00033 -0.00029 2.29786 R8 2.08809 -0.00005 0.00000 -0.00021 -0.00021 2.08789 R9 2.06970 0.00003 -0.00005 -0.00001 -0.00005 2.06965 R10 2.06751 -0.00003 0.00005 0.00003 0.00008 2.06759 R11 2.06000 0.00000 0.00000 0.00004 0.00004 2.06004 A1 1.93012 0.00007 0.00003 -0.00017 -0.00014 1.92998 A2 1.89273 0.00002 -0.00004 -0.00015 -0.00019 1.89254 A3 1.92833 -0.00005 0.00000 0.00046 0.00046 1.92879 A4 1.90912 -0.00005 -0.00003 0.00038 0.00035 1.90947 A5 1.89344 0.00001 -0.00003 0.00010 0.00006 1.89351 A6 1.91001 -0.00000 0.00007 -0.00062 -0.00054 1.90947 A7 2.10146 -0.00019 0.00041 -0.00046 -0.00012 2.10134 A8 2.05304 0.00021 -0.00025 0.00120 0.00087 2.05391 A9 2.12050 0.00003 0.00049 0.00044 0.00085 2.12135 A10 2.19569 -0.00030 0.00009 -0.00116 -0.00110 2.19459 A11 1.95603 0.00015 -0.00006 0.00042 0.00032 1.95635 A12 2.13121 0.00018 -0.00000 0.00078 0.00074 2.13195 A13 1.94073 0.00001 -0.00017 -0.00008 -0.00025 1.94048 A14 1.93255 0.00000 0.00018 0.00033 0.00052 1.93306 A15 1.91455 0.00000 -0.00001 -0.00015 -0.00017 1.91438 A16 1.88904 0.00000 -0.00001 0.00014 0.00013 1.88917 A17 1.89423 -0.00001 -0.00006 -0.00013 -0.00019 1.89403 A18 1.89157 -0.00001 0.00007 -0.00011 -0.00004 1.89153 D1 -1.97002 -0.00022 -0.00352 -0.01498 -0.01849 -1.98852 D2 1.03652 0.00022 0.00068 -0.00520 -0.00453 1.03198 D3 0.12327 -0.00022 -0.00356 -0.01472 -0.01828 0.10499 D4 3.12981 0.00022 0.00063 -0.00494 -0.00431 3.12549 D5 2.21657 -0.00024 -0.00349 -0.01529 -0.01878 2.19779 D6 -1.06008 0.00020 0.00070 -0.00551 -0.00482 -1.06490 D7 -0.10472 0.00160 0.00000 0.00000 -0.00000 -0.10472 D8 3.06078 0.00029 0.00366 -0.00191 0.00176 3.06254 D9 -3.10595 0.00114 -0.00427 -0.01022 -0.01451 -3.12046 D10 0.05955 -0.00018 -0.00060 -0.01213 -0.01275 0.04680 D11 -1.02104 -0.00021 -0.00130 0.00500 0.00370 -1.01734 D12 1.07980 -0.00019 -0.00130 0.00535 0.00405 1.08384 D13 -3.11645 -0.00020 -0.00111 0.00532 0.00421 -3.11224 D14 1.98394 0.00022 0.00293 0.01482 0.01775 2.00169 D15 -2.19841 0.00023 0.00293 0.01517 0.01810 -2.18031 D16 -0.11148 0.00022 0.00312 0.01514 0.01826 -0.09321 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.025045 0.001800 NO RMS Displacement 0.007920 0.001200 NO Predicted change in Energy=-3.160973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248400 -0.559814 0.117612 2 7 0 -0.005791 -0.058376 1.458909 3 6 0 1.240592 -0.114280 1.999326 4 8 0 2.208505 -0.653377 1.498215 5 1 0 -0.523539 0.258698 -0.555296 6 1 0 0.662018 -1.033027 -0.242490 7 1 0 -1.060755 -1.292084 0.123338 8 1 0 1.286725 0.374890 2.988924 9 6 0 -1.090695 0.632877 2.125516 10 1 0 -1.422695 1.500562 1.545529 11 1 0 -1.947096 -0.033512 2.265526 12 1 0 -0.759554 0.977443 3.105310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452370 0.000000 3 C 2.440584 1.359649 0.000000 4 O 2.819788 2.293181 1.215975 0.000000 5 H 1.094745 2.103716 3.126878 3.537351 0.000000 6 H 1.087412 2.071394 2.490900 2.359197 1.780996 7 H 1.093697 2.102079 3.194175 3.603651 1.775970 8 H 3.387435 2.049210 1.104862 2.032050 3.981464 9 C 2.482671 1.448866 2.451340 3.596204 2.765579 10 H 2.768225 2.108414 3.147498 4.222240 2.600803 11 H 2.788566 2.102359 3.199803 4.271068 3.173159 12 H 3.398644 2.086076 2.532911 3.748560 3.737958 6 7 8 9 10 6 H 0.000000 7 H 1.780137 0.000000 8 H 3.579738 4.062149 0.000000 9 C 3.384478 2.777606 2.542471 0.000000 10 H 3.736591 3.154759 3.269784 1.095210 0.000000 11 H 3.754551 2.637912 3.338816 1.094120 1.773915 12 H 4.155793 3.759473 2.136322 1.090127 1.773789 11 12 11 H 0.000000 12 H 1.771305 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9188316 4.1919228 2.9585900 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5901172459 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.55D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.003996 0.000964 0.000079 Rot= 0.999998 -0.000256 0.000800 0.001677 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595111174 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263403 -0.001225749 0.000495381 2 7 0.000562758 0.002662708 -0.001236634 3 6 -0.000716983 -0.002905838 0.001491153 4 8 0.000410392 0.001465582 -0.000777509 5 1 0.000006543 0.000003288 0.000014575 6 1 -0.000006444 -0.000006300 -0.000009601 7 1 0.000006046 -0.000007146 -0.000001200 8 1 0.000007214 0.000011849 -0.000005322 9 6 -0.000000577 0.000000062 0.000030588 10 1 0.000003087 -0.000005352 0.000001351 11 1 -0.000004382 0.000002819 -0.000003634 12 1 -0.000004252 0.000004076 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905838 RMS 0.000830953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001806603 RMS 0.000358065 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 60 out of 61 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 DE= -3.30D-06 DEPred=-3.16D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 5.0454D+00 1.4988D-01 Trust test= 1.05D+00 RLast= 5.00D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00146 0.00238 0.00722 0.05297 0.06212 Eigenvalues --- 0.06388 0.06608 0.07082 0.12597 0.13293 Eigenvalues --- 0.14520 0.15942 0.17238 0.17532 0.17835 Eigenvalues --- 0.18936 0.21128 0.26095 0.31877 0.32306 Eigenvalues --- 0.33281 0.33376 0.33716 0.34389 0.35547 Eigenvalues --- 0.35822 0.37632 0.41164 0.871651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.34347024D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03869 -0.03869 Iteration 1 RMS(Cart)= 0.00041020 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74458 0.00001 0.00001 -0.00002 -0.00001 2.74458 R2 2.06877 -0.00001 -0.00000 -0.00003 -0.00003 2.06873 R3 2.05491 0.00000 0.00000 0.00000 0.00000 2.05491 R4 2.06679 0.00000 0.00001 0.00001 0.00001 2.06680 R5 2.56936 0.00007 0.00001 0.00017 0.00017 2.56954 R6 2.73796 0.00002 0.00000 0.00002 0.00002 2.73798 R7 2.29786 -0.00000 -0.00001 -0.00001 -0.00002 2.29783 R8 2.08789 0.00000 -0.00001 0.00001 0.00000 2.08789 R9 2.06965 -0.00001 -0.00000 -0.00001 -0.00001 2.06963 R10 2.06759 0.00000 0.00000 0.00001 0.00001 2.06760 R11 2.06004 0.00000 0.00000 -0.00001 -0.00001 2.06003 A1 1.92998 -0.00002 -0.00001 -0.00016 -0.00016 1.92981 A2 1.89254 0.00002 -0.00001 0.00009 0.00008 1.89262 A3 1.92879 0.00001 0.00002 0.00007 0.00009 1.92888 A4 1.90947 0.00000 0.00001 0.00001 0.00002 1.90949 A5 1.89351 0.00001 0.00000 0.00008 0.00008 1.89359 A6 1.90947 -0.00001 -0.00002 -0.00009 -0.00011 1.90936 A7 2.10134 -0.00003 -0.00000 -0.00001 -0.00001 2.10133 A8 2.05391 0.00012 0.00003 0.00013 0.00017 2.05408 A9 2.12135 -0.00004 0.00003 -0.00012 -0.00009 2.12127 A10 2.19459 0.00003 -0.00004 0.00008 0.00003 2.19462 A11 1.95635 0.00001 0.00001 -0.00002 -0.00001 1.95634 A12 2.13195 0.00000 0.00003 -0.00005 -0.00002 2.13193 A13 1.94048 -0.00001 -0.00001 -0.00003 -0.00004 1.94044 A14 1.93306 0.00000 0.00002 0.00001 0.00003 1.93310 A15 1.91438 0.00001 -0.00001 0.00005 0.00005 1.91443 A16 1.88917 -0.00000 0.00001 -0.00007 -0.00006 1.88911 A17 1.89403 -0.00000 -0.00001 -0.00001 -0.00001 1.89402 A18 1.89153 -0.00000 -0.00000 0.00004 0.00004 1.89157 D1 -1.98852 -0.00020 -0.00072 -0.00032 -0.00104 -1.98955 D2 1.03198 0.00020 -0.00018 -0.00025 -0.00043 1.03156 D3 0.10499 -0.00020 -0.00071 -0.00035 -0.00106 0.10393 D4 3.12549 0.00020 -0.00017 -0.00028 -0.00045 3.12504 D5 2.19779 -0.00020 -0.00073 -0.00036 -0.00109 2.19669 D6 -1.06490 0.00020 -0.00019 -0.00029 -0.00048 -1.06538 D7 -0.10472 0.00181 -0.00000 0.00000 -0.00000 -0.10472 D8 3.06254 0.00020 0.00007 -0.00030 -0.00023 3.06231 D9 -3.12046 0.00138 -0.00056 -0.00009 -0.00065 -3.12111 D10 0.04680 -0.00023 -0.00049 -0.00039 -0.00088 0.04592 D11 -1.01734 -0.00020 0.00014 -0.00046 -0.00032 -1.01766 D12 1.08384 -0.00021 0.00016 -0.00056 -0.00041 1.08344 D13 -3.11224 -0.00020 0.00016 -0.00047 -0.00031 -3.11255 D14 2.00169 0.00020 0.00069 -0.00038 0.00030 2.00199 D15 -2.18031 0.00020 0.00070 -0.00048 0.00022 -2.18010 D16 -0.09321 0.00020 0.00071 -0.00039 0.00031 -0.09290 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.989525D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4524 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3596 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.4489 -DE/DX = 0.0 ! ! R7 R(3,4) 1.216 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0952 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5795 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.4345 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.5117 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.4046 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.4899 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4044 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.398 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.6806 -DE/DX = 0.0001 ! ! A9 A(3,2,9) 121.5446 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.7406 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.0908 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1519 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.1816 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.7564 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.6861 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2416 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5201 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.3767 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -113.9335 -DE/DX = -0.0002 ! ! D2 D(5,1,2,9) 59.1284 -DE/DX = 0.0002 ! ! D3 D(6,1,2,3) 6.0156 -DE/DX = -0.0002 ! ! D4 D(6,1,2,9) 179.0775 -DE/DX = 0.0002 ! ! D5 D(7,1,2,3) 125.9238 -DE/DX = -0.0002 ! ! D6 D(7,1,2,9) -61.0143 -DE/DX = 0.0002 ! ! D7 D(1,2,3,4) -5.9998 -DE/DX = 0.0018 ! ! D8 D(1,2,3,8) 175.4706 -DE/DX = 0.0002 ! ! D9 D(9,2,3,4) -178.7891 -DE/DX = 0.0014 ! ! D10 D(9,2,3,8) 2.6814 -DE/DX = -0.0002 ! ! D11 D(1,2,9,10) -58.2893 -DE/DX = -0.0002 ! ! D12 D(1,2,9,11) 62.0997 -DE/DX = -0.0002 ! ! D13 D(1,2,9,12) -178.3183 -DE/DX = -0.0002 ! ! D14 D(3,2,9,10) 114.6884 -DE/DX = 0.0002 ! ! D15 D(3,2,9,11) -124.9227 -DE/DX = 0.0002 ! ! D16 D(3,2,9,12) -5.3406 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01127296 RMS(Int)= 0.01028315 Iteration 2 RMS(Cart)= 0.00029423 RMS(Int)= 0.01028030 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.01028030 Iteration 1 RMS(Cart)= 0.00488093 RMS(Int)= 0.00446171 Iteration 2 RMS(Cart)= 0.00211839 RMS(Int)= 0.00497967 Iteration 3 RMS(Cart)= 0.00091991 RMS(Int)= 0.00547419 Iteration 4 RMS(Cart)= 0.00039957 RMS(Int)= 0.00572599 Iteration 5 RMS(Cart)= 0.00017358 RMS(Int)= 0.00584127 Iteration 6 RMS(Cart)= 0.00007541 RMS(Int)= 0.00589239 Iteration 7 RMS(Cart)= 0.00003276 RMS(Int)= 0.00591479 Iteration 8 RMS(Cart)= 0.00001423 RMS(Int)= 0.00592455 Iteration 9 RMS(Cart)= 0.00000618 RMS(Int)= 0.00592880 Iteration 10 RMS(Cart)= 0.00000269 RMS(Int)= 0.00593065 Iteration 11 RMS(Cart)= 0.00000117 RMS(Int)= 0.00593145 Iteration 12 RMS(Cart)= 0.00000051 RMS(Int)= 0.00593180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248447 -0.565410 0.118521 2 7 0 -0.007467 -0.056448 1.457274 3 6 0 1.233541 -0.132904 2.007721 4 8 0 2.218627 -0.606218 1.474271 5 1 0 -0.513864 0.250640 -0.561227 6 1 0 0.659528 -1.048694 -0.234324 7 1 0 -1.066829 -1.290938 0.125809 8 1 0 1.278713 0.353643 2.998659 9 6 0 -1.089795 0.637156 2.125650 10 1 0 -1.415943 1.509745 1.549724 11 1 0 -1.950144 -0.025222 2.260460 12 1 0 -0.758605 0.974650 3.107883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452369 0.000000 3 C 2.439760 1.359756 0.000000 4 O 2.815348 2.293040 1.216138 0.000000 5 H 1.094733 2.103589 3.130499 3.513399 0.000000 6 H 1.087419 2.071458 2.488961 2.354968 1.781005 7 H 1.093706 2.102145 3.189724 3.616824 1.776021 8 H 3.387045 2.048975 1.104865 2.031878 3.987070 9 C 2.486483 1.448878 2.450467 3.593874 2.774959 10 H 2.778067 2.108391 3.150845 4.206316 2.618245 11 H 2.788455 2.102398 3.195515 4.281857 3.178194 12 H 3.401226 2.086117 2.530944 3.745897 3.747861 6 7 8 9 10 6 H 0.000000 7 H 1.780081 0.000000 8 H 3.578005 4.057028 0.000000 9 C 3.386989 2.778027 2.540148 0.000000 10 H 3.746467 3.161208 3.270650 1.095206 0.000000 11 H 3.752576 2.634201 3.333765 1.094129 1.773877 12 H 4.156365 3.757746 2.132661 1.090125 1.773776 11 12 11 H 0.000000 12 H 1.771337 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9000988 4.1990135 2.9607542 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.6012439206 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.55D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= -0.010788 0.008120 -0.003575 Rot= 0.999990 -0.000330 -0.001911 -0.004014 Ang= -0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.594974122 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000505128 -0.000357855 0.000356174 2 7 0.000481942 -0.000464642 0.000571676 3 6 0.001942904 0.007789019 -0.003879522 4 8 -0.000737397 -0.003270351 0.001594845 5 1 0.000135201 -0.000133464 -0.000114112 6 1 0.000061920 0.000284552 -0.000060254 7 1 -0.000159640 0.000071582 0.000113439 8 1 -0.000644503 -0.002658033 0.001301055 9 6 -0.000614317 -0.001363311 0.000182143 10 1 0.000293011 -0.000109389 -0.000079102 11 1 -0.000306214 0.000167470 0.000081644 12 1 0.000052221 0.000044421 -0.000067986 ------------------------------------------------------------------- Cartesian Forces: Max 0.007789019 RMS 0.001719393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003638100 RMS 0.000987012 Search for a local minimum. Step number 1 out of a maximum of 55 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00146 0.00238 0.00721 0.05318 0.06212 Eigenvalues --- 0.06388 0.06608 0.07082 0.12593 0.13292 Eigenvalues --- 0.14524 0.15935 0.17237 0.17481 0.17836 Eigenvalues --- 0.18836 0.21105 0.26101 0.31880 0.32309 Eigenvalues --- 0.33279 0.33373 0.33716 0.34389 0.35548 Eigenvalues --- 0.35826 0.37615 0.41169 0.871671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.66586405D-04 EMin= 1.45695514D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02854337 RMS(Int)= 0.00078723 Iteration 2 RMS(Cart)= 0.00099254 RMS(Int)= 0.00031296 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00031296 Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00001026 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00001145 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00001259 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74458 -0.00015 0.00000 -0.00129 -0.00129 2.74329 R2 2.06875 -0.00006 0.00000 -0.00091 -0.00091 2.06783 R3 2.05492 -0.00006 0.00000 0.00013 0.00013 2.05506 R4 2.06681 0.00007 0.00000 0.00084 0.00084 2.06764 R5 2.56957 0.00001 0.00000 -0.00086 -0.00086 2.56871 R6 2.73798 -0.00012 0.00000 -0.00136 -0.00136 2.73663 R7 2.29817 -0.00002 0.00000 0.00027 0.00027 2.29843 R8 2.08789 -0.00003 0.00000 0.00024 0.00024 2.08813 R9 2.06964 -0.00013 0.00000 -0.00093 -0.00093 2.06871 R10 2.06760 0.00015 0.00000 0.00103 0.00103 2.06863 R11 2.06004 -0.00003 0.00000 -0.00010 -0.00010 2.05994 A1 1.92981 0.00023 0.00000 -0.00003 -0.00003 1.92979 A2 1.89262 -0.00007 0.00000 -0.00028 -0.00028 1.89234 A3 1.92888 -0.00018 0.00000 0.00033 0.00033 1.92921 A4 1.90949 -0.00021 0.00000 -0.00053 -0.00053 1.90896 A5 1.89359 -0.00001 0.00000 0.00013 0.00013 1.89372 A6 1.90936 0.00023 0.00000 0.00038 0.00038 1.90973 A7 2.10003 0.00028 0.00000 0.00405 0.00302 2.10305 A8 2.05899 -0.00072 0.00000 -0.00158 -0.00261 2.05638 A9 2.11993 0.00047 0.00000 0.00476 0.00373 2.12366 A10 2.19394 0.00037 0.00000 0.00282 0.00219 2.19613 A11 1.95587 0.00012 0.00000 0.00046 -0.00017 1.95570 A12 2.13138 -0.00011 0.00000 0.00060 -0.00002 2.13136 A13 1.94044 -0.00054 0.00000 -0.00353 -0.00353 1.93691 A14 1.93310 0.00061 0.00000 0.00340 0.00340 1.93650 A15 1.91443 -0.00007 0.00000 0.00011 0.00010 1.91453 A16 1.88911 -0.00002 0.00000 -0.00054 -0.00054 1.88857 A17 1.89402 0.00009 0.00000 -0.00094 -0.00095 1.89307 A18 1.89157 -0.00007 0.00000 0.00155 0.00154 1.89311 D1 -2.00115 -0.00015 0.00000 -0.07170 -0.07164 -2.07279 D2 1.04316 0.00026 0.00000 0.01132 0.01126 1.05442 D3 0.09233 -0.00031 0.00000 -0.07254 -0.07249 0.01985 D4 3.13665 0.00010 0.00000 0.01047 0.01041 -3.13612 D5 2.18509 -0.00017 0.00000 -0.07206 -0.07200 2.11309 D6 -1.05378 0.00024 0.00000 0.01095 0.01090 -1.04288 D7 -0.00000 -0.00329 0.00000 0.00000 0.00001 0.00000 D8 3.07455 0.00311 0.00000 0.06503 0.06513 3.13968 D9 -3.04086 -0.00364 0.00000 -0.08560 -0.08579 -3.12665 D10 0.03370 0.00276 0.00000 -0.02057 -0.02067 0.01303 D11 -1.02941 -0.00033 0.00000 -0.02584 -0.02580 -1.05521 D12 1.07169 -0.00030 0.00000 -0.02659 -0.02656 1.04513 D13 -3.12430 -0.00006 0.00000 -0.02248 -0.02244 3.13645 D14 2.01374 0.00007 0.00000 0.05813 0.05809 2.07183 D15 -2.16835 0.00009 0.00000 0.05737 0.05733 -2.11102 D16 -0.08115 0.00034 0.00000 0.06149 0.06145 -0.01970 Item Value Threshold Converged? Maximum Force 0.003492 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.083747 0.001800 NO RMS Displacement 0.028516 0.001200 NO Predicted change in Energy=-2.950873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247345 -0.556019 0.115591 2 7 0 0.005469 -0.018627 1.440236 3 6 0 1.237570 -0.125369 2.004361 4 8 0 2.210037 -0.650535 1.496577 5 1 0 -0.547493 0.240806 -0.571697 6 1 0 0.666778 -1.020090 -0.247246 7 1 0 -1.045682 -1.303415 0.150539 8 1 0 1.274409 0.331119 3.009979 9 6 0 -1.087801 0.643619 2.120941 10 1 0 -1.439063 1.508496 1.549097 11 1 0 -1.931950 -0.038896 2.261980 12 1 0 -0.755615 0.988911 3.100064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.451685 0.000000 3 C 2.440878 1.359303 0.000000 4 O 2.820423 2.294037 1.216279 0.000000 5 H 1.094251 2.102605 3.155410 3.560368 0.000000 6 H 1.087490 2.070713 2.489189 2.357783 1.780331 7 H 1.094149 2.102121 3.168231 3.582985 1.776073 8 H 3.388249 2.048567 1.104992 2.032100 4.019439 9 C 2.483329 1.448160 2.451997 3.597277 2.775697 10 H 2.781610 2.104906 3.168777 4.240295 2.626729 11 H 2.777101 2.104582 3.181148 4.256290 3.166178 12 H 3.398856 2.085524 2.532780 3.748873 3.752973 6 7 8 9 10 6 H 0.000000 7 H 1.780737 0.000000 8 H 3.578337 4.028762 0.000000 9 C 3.384492 2.770415 2.543242 0.000000 10 H 3.749021 3.165052 3.298988 1.094716 0.000000 11 H 3.743306 2.615848 3.313178 1.094672 1.773574 12 H 4.154970 3.746811 2.135838 1.090071 1.772729 11 12 11 H 0.000000 12 H 1.772720 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9200720 4.1903942 2.9570058 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5873851181 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.50D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.018604 0.006819 -0.003318 Rot= 0.999982 0.000269 0.002532 0.005377 Ang= 0.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595273720 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077042 -0.000064319 -0.000199886 2 7 0.000374128 -0.000220924 0.000075205 3 6 0.000362903 0.000381307 0.000074968 4 8 -0.000486665 -0.000118506 0.000043311 5 1 -0.000042022 -0.000012139 -0.000092611 6 1 -0.000018841 0.000041473 -0.000009900 7 1 -0.000014359 0.000028975 0.000025464 8 1 -0.000043795 -0.000096097 -0.000042795 9 6 -0.000240836 -0.000023381 0.000038479 10 1 -0.000035558 0.000065772 0.000011319 11 1 0.000070124 0.000002518 0.000050177 12 1 -0.000002123 0.000015321 0.000026270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486665 RMS 0.000156471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373044 RMS 0.000121074 Search for a local minimum. Step number 2 out of a maximum of 55 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.00D-04 DEPred=-2.95D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 5.0454D+00 6.0252D-01 Trust test= 1.02D+00 RLast= 2.01D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00238 0.00718 0.05205 0.06215 Eigenvalues --- 0.06382 0.06608 0.07084 0.12577 0.13285 Eigenvalues --- 0.14535 0.15893 0.17219 0.17253 0.17841 Eigenvalues --- 0.18545 0.20982 0.26188 0.31934 0.32319 Eigenvalues --- 0.33284 0.33367 0.33713 0.34389 0.35550 Eigenvalues --- 0.35874 0.37546 0.41189 0.872021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.23870537D-06 EMin= 1.46176594D-03 Quartic linear search produced a step of 0.06094. Iteration 1 RMS(Cart)= 0.00825485 RMS(Int)= 0.00004443 Iteration 2 RMS(Cart)= 0.00004465 RMS(Int)= 0.00002583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002583 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74329 0.00025 -0.00008 0.00083 0.00075 2.74403 R2 2.06783 0.00006 -0.00006 0.00003 -0.00002 2.06781 R3 2.05506 -0.00003 0.00001 -0.00013 -0.00012 2.05493 R4 2.06764 -0.00001 0.00005 0.00009 0.00015 2.06779 R5 2.56871 -0.00013 -0.00005 -0.00029 -0.00035 2.56837 R6 2.73663 0.00024 -0.00008 0.00081 0.00073 2.73735 R7 2.29843 -0.00036 0.00002 -0.00035 -0.00033 2.29810 R8 2.08813 -0.00008 0.00001 -0.00032 -0.00030 2.08783 R9 2.06871 0.00006 -0.00006 0.00001 -0.00005 2.06867 R10 2.06863 -0.00005 0.00006 -0.00008 -0.00002 2.06861 R11 2.05994 0.00003 -0.00001 0.00014 0.00014 2.06007 A1 1.92979 0.00012 -0.00000 -0.00009 -0.00009 1.92969 A2 1.89234 0.00001 -0.00002 -0.00010 -0.00012 1.89222 A3 1.92921 -0.00007 0.00002 0.00015 0.00017 1.92939 A4 1.90896 -0.00005 -0.00003 0.00056 0.00052 1.90948 A5 1.89372 -0.00004 0.00001 -0.00034 -0.00033 1.89339 A6 1.90973 0.00003 0.00002 -0.00017 -0.00015 1.90958 A7 2.10305 -0.00003 0.00018 0.00003 0.00012 2.10317 A8 2.05638 0.00003 -0.00016 0.00010 -0.00015 2.05623 A9 2.12366 0.00000 0.00023 -0.00001 0.00012 2.12378 A10 2.19613 -0.00037 0.00013 -0.00143 -0.00133 2.19480 A11 1.95570 0.00016 -0.00001 0.00053 0.00048 1.95618 A12 2.13136 0.00021 -0.00000 0.00089 0.00085 2.13221 A13 1.93691 0.00008 -0.00022 0.00028 0.00007 1.93698 A14 1.93650 -0.00003 0.00021 0.00008 0.00029 1.93678 A15 1.91453 -0.00001 0.00001 -0.00032 -0.00031 1.91422 A16 1.88857 0.00001 -0.00003 0.00064 0.00060 1.88917 A17 1.89307 -0.00004 -0.00006 -0.00023 -0.00029 1.89279 A18 1.89311 -0.00003 0.00009 -0.00047 -0.00037 1.89274 D1 -2.07279 -0.00003 -0.00437 -0.01458 -0.01894 -2.09173 D2 1.05442 -0.00001 0.00069 -0.00564 -0.00495 1.04947 D3 0.01985 -0.00001 -0.00442 -0.01401 -0.01843 0.00142 D4 -3.13612 0.00001 0.00063 -0.00507 -0.00444 -3.14056 D5 2.11309 -0.00002 -0.00439 -0.01419 -0.01858 2.09451 D6 -1.04288 0.00001 0.00066 -0.00525 -0.00459 -1.04747 D7 0.00000 -0.00022 0.00000 0.00000 -0.00000 0.00000 D8 3.13968 0.00009 0.00397 -0.00184 0.00213 -3.14137 D9 -3.12665 -0.00024 -0.00523 -0.00929 -0.01454 -3.14118 D10 0.01303 0.00006 -0.00126 -0.01114 -0.01240 0.00063 D11 -1.05521 -0.00001 -0.00157 0.00617 0.00460 -1.05061 D12 1.04513 0.00004 -0.00162 0.00722 0.00560 1.05073 D13 3.13645 -0.00001 -0.00137 0.00648 0.00512 3.14156 D14 2.07183 0.00001 0.00354 0.01522 0.01876 2.09059 D15 -2.11102 0.00006 0.00349 0.01627 0.01976 -2.09126 D16 -0.01970 0.00001 0.00374 0.01554 0.01928 -0.00042 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.025173 0.001800 NO RMS Displacement 0.008256 0.001200 NO Predicted change in Energy=-3.604628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246127 -0.553260 0.114002 2 7 0 0.007371 -0.013234 1.437878 3 6 0 1.236603 -0.128395 2.006153 4 8 0 2.205132 -0.663856 1.502027 5 1 0 -0.555979 0.240815 -0.572145 6 1 0 0.670412 -1.009807 -0.252075 7 1 0 -1.038046 -1.307414 0.152057 8 1 0 1.274115 0.329225 3.011055 9 6 0 -1.087623 0.645255 2.120272 10 1 0 -1.446866 1.505206 1.546008 11 1 0 -1.926519 -0.042076 2.268985 12 1 0 -0.753158 0.997542 3.096203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452081 0.000000 3 C 2.441154 1.359121 0.000000 4 O 2.819134 2.292940 1.216104 0.000000 5 H 1.094239 2.102878 3.161848 3.569922 0.000000 6 H 1.087424 2.070922 2.489387 2.356251 1.780599 7 H 1.094226 2.102649 3.162559 3.571384 1.775914 8 H 3.388633 2.048611 1.104831 2.032281 4.024472 9 C 2.483883 1.448545 2.452261 3.596976 2.774045 10 H 2.780234 2.105269 3.175120 4.247805 2.622772 11 H 2.780105 2.105113 3.175196 4.247985 3.167085 12 H 3.399352 2.085693 2.532803 3.748749 3.750772 6 7 8 9 10 6 H 0.000000 7 H 1.780652 0.000000 8 H 3.578474 4.024742 0.000000 9 C 3.384959 2.772948 2.543851 0.000000 10 H 3.747166 3.165606 3.306513 1.094691 0.000000 11 H 3.746505 2.621421 3.306447 1.094663 1.773934 12 H 4.155354 3.749930 2.136290 1.090144 1.772585 11 12 11 H 0.000000 12 H 1.772532 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9175110 4.1918533 2.9574247 Standard basis: 6-311+G(2d,p) (5D, 7F) 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5895453149 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.50D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225174/Gau-2195174.chk" B after Tr= 0.004348 0.001004 0.000082 Rot= 0.999998 -0.000264 0.000847 0.001704 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. 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) = -248.595277317 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031630 -0.000019245 0.000002840 2 7 -0.000112542 0.000039611 -0.000050941 3 6 0.000076935 -0.000032124 0.000016628 4 8 0.000001958 0.000004428 0.000007794 5 1 0.000003343 0.000007435 0.000012433 6 1 -0.000009084 -0.000002529 -0.000008504 7 1 0.000003431 -0.000003075 -0.000002451 8 1 0.000002536 0.000008840 -0.000001996 9 6 0.000010824 0.000002616 0.000031130 10 1 0.000006827 -0.000012096 0.000000193 11 1 -0.000009735 0.000002892 -0.000003947 12 1 -0.000006122 0.000003246 -0.000003179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112542 RMS 0.000027629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084621 RMS 0.000015943 Search for a local minimum. Step number 3 out of a maximum of 55 on scan point 61 out of 61 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 DE= -3.60D-06 DEPred=-3.60D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 5.0454D+00 1.5521D-01 Trust test= 9.98D-01 RLast= 5.17D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00141 0.00239 0.00711 0.05266 0.06215 Eigenvalues --- 0.06409 0.06609 0.07092 0.12572 0.13300 Eigenvalues --- 0.14531 0.15902 0.17203 0.17251 0.17845 Eigenvalues --- 0.18673 0.21138 0.26009 0.31874 0.32309 Eigenvalues --- 0.33332 0.33360 0.33712 0.34406 0.35553 Eigenvalues --- 0.35904 0.37539 0.41447 0.873431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.31459984D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03468 -0.03468 Iteration 1 RMS(Cart)= 0.00038170 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74403 -0.00000 0.00003 -0.00005 -0.00003 2.74401 R2 2.06781 -0.00000 -0.00000 -0.00001 -0.00001 2.06780 R3 2.05493 -0.00000 -0.00000 -0.00001 -0.00001 2.05492 R4 2.06779 -0.00000 0.00001 0.00000 0.00001 2.06780 R5 2.56837 0.00008 -0.00001 0.00026 0.00024 2.56861 R6 2.73735 0.00001 0.00003 -0.00005 -0.00002 2.73733 R7 2.29810 -0.00000 -0.00001 -0.00002 -0.00004 2.29807 R8 2.08783 0.00000 -0.00001 0.00002 0.00001 2.08784 R9 2.06867 -0.00001 -0.00000 -0.00003 -0.00003 2.06864 R10 2.06861 0.00001 -0.00000 0.00003 0.00003 2.06864 R11 2.06007 -0.00000 0.00000 -0.00003 -0.00002 2.06005 A1 1.92969 -0.00003 -0.00000 -0.00016 -0.00017 1.92953 A2 1.89222 0.00002 -0.00000 0.00010 0.00009 1.89231 A3 1.92939 0.00001 0.00001 0.00009 0.00009 1.92948 A4 1.90948 0.00000 0.00002 -0.00000 0.00002 1.90950 A5 1.89339 0.00001 -0.00001 0.00005 0.00004 1.89342 A6 1.90958 -0.00001 -0.00001 -0.00007 -0.00007 1.90951 A7 2.10317 -0.00003 0.00000 -0.00015 -0.00015 2.10303 A8 2.05623 0.00003 -0.00001 0.00020 0.00020 2.05642 A9 2.12378 -0.00000 0.00000 -0.00005 -0.00005 2.12373 A10 2.19480 0.00001 -0.00005 0.00008 0.00003 2.19483 A11 1.95618 -0.00001 0.00002 -0.00007 -0.00005 1.95613 A12 2.13221 -0.00001 0.00003 -0.00001 0.00002 2.13223 A13 1.93698 -0.00002 0.00000 -0.00010 -0.00010 1.93688 A14 1.93678 0.00001 0.00001 0.00007 0.00008 1.93686 A15 1.91422 0.00001 -0.00001 0.00008 0.00007 1.91428 A16 1.88917 -0.00000 0.00002 -0.00011 -0.00009 1.88908 A17 1.89279 0.00000 -0.00001 0.00001 -0.00000 1.89278 A18 1.89274 -0.00000 -0.00001 0.00007 0.00005 1.89279 D1 -2.09173 -0.00000 -0.00066 -0.00030 -0.00096 -2.09269 D2 1.04947 -0.00000 -0.00017 -0.00037 -0.00054 1.04893 D3 0.00142 -0.00000 -0.00064 -0.00034 -0.00098 0.00044 D4 -3.14056 -0.00000 -0.00015 -0.00041 -0.00056 -3.14112 D5 2.09451 0.00000 -0.00064 -0.00031 -0.00096 2.09356 D6 -1.04747 0.00000 -0.00016 -0.00038 -0.00054 -1.04801 D7 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D8 -3.14137 -0.00001 0.00007 -0.00023 -0.00016 -3.14152 D9 -3.14118 0.00000 -0.00050 0.00007 -0.00044 3.14156 D10 0.00063 -0.00001 -0.00043 -0.00016 -0.00059 0.00004 D11 -1.05061 0.00000 0.00016 -0.00021 -0.00005 -1.05066 D12 1.05073 -0.00001 0.00019 -0.00038 -0.00018 1.05055 D13 3.14156 0.00000 0.00018 -0.00020 -0.00003 3.14154 D14 2.09059 0.00000 0.00065 -0.00028 0.00037 2.09096 D15 -2.09126 -0.00001 0.00069 -0.00044 0.00024 -2.09102 D16 -0.00042 0.00000 0.00067 -0.00027 0.00040 -0.00003 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-2.658467D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4521 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3591 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.4485 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2161 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1048 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0947 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0947 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5634 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.4164 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.5456 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.4052 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.4831 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.411 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.503 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.8132 -DE/DX = 0.0 ! ! A9 A(3,2,9) 121.6838 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.7526 -DE/DX = 0.0 ! ! A11 A(2,3,8) 112.0808 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.1665 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.9805 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.9696 -DE/DX = 0.0 ! ! A15 A(2,9,12) 109.6767 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.2417 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4486 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4459 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -119.8475 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 60.1301 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0814 -DE/DX = 0.0 ! ! D4 D(6,1,2,9) -179.941 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 120.0068 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) -60.0156 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -179.9872 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 180.0234 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0361 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -60.1954 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 60.2023 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) 179.9984 -DE/DX = 0.0 ! ! D14 D(3,2,9,10) 119.782 -DE/DX = 0.0 ! ! D15 D(3,2,9,11) -119.8204 -DE/DX = 0.0 ! ! D16 D(3,2,9,12) -0.0243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -248.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.595278 -0.595112 -0.594605 -0.593744 -0.592515 R1 1.452160 1.452362 1.453186 1.454499 1.456044 R2 1.094332 1.093717 1.093231 1.092769 1.092430 R3 1.087429 1.087416 1.087414 1.087437 1.087490 R4 1.094332 1.094717 1.095127 1.095454 1.095663 R5 1.359115 1.359723 1.361063 1.363227 1.365950 R6 1.448634 1.448876 1.449810 1.451234 1.452897 R7 1.216152 1.215964 1.215656 1.215116 1.214469 R8 1.104841 1.104863 1.104935 1.105075 1.105246 R9 1.094702 1.094123 1.093614 1.093125 1.092726 R10 1.094702 1.095203 1.095670 1.096059 1.096393 R11 1.090139 1.090127 1.090097 1.090057 1.089989 A1 110.515796 110.521322 110.484936 110.461160 110.444027 A2 108.418898 108.440939 108.491192 108.550298 108.618515 A3 110.515796 110.567174 110.559169 110.522842 110.485845 A4 109.394551 109.392405 109.350447 109.297692 109.199767 A5 108.584539 108.493172 108.514976 108.551565 108.586836 A6 109.394551 109.409420 109.423208 109.439763 109.487413 A7 120.489073 120.401187 120.134129 119.758413 119.327222 A8 117.827117 117.691005 117.319411 116.773685 116.125872 A9 121.683810 121.537671 121.147119 120.587207 119.923432 A10 125.752143 125.743138 125.710292 125.655729 125.585228 A11 112.088917 112.090338 112.128746 112.187307 112.270286 A12 122.158940 122.150100 122.096899 122.015787 121.903290 A13 110.956955 110.752785 110.539435 110.322931 110.107618 A14 110.956955 111.181922 111.368844 111.539932 111.708101 A15 109.674443 109.689154 109.714294 109.743971 109.782733 A16 108.322367 108.240219 108.240117 108.250026 108.251006 A17 108.426367 108.376771 108.303790 108.239859 108.167809 A18 108.426367 108.521616 108.594097 108.661360 108.736755 D1 -119.888899 -125.789442 -131.251700 -135.936448 -139.957795 D2 60.111101 61.087803 62.092616 63.152889 64.143743 D3 0.000000 -5.886121 -11.390279 -16.117111 -20.226249 D4 180.000000 -179.008875 -178.045963 -177.027774 -176.124711 D5 119.888899 114.065581 108.604950 103.913520 99.883230 D6 -60.111101 -59.057173 -58.050734 -56.997142 -56.015231 D7 0.000000 5.999955 11.999900 17.999888 23.999882 D8 180.000000 -175.455619 -170.875336 -166.269331 -161.582361 D9 180.000000 178.853687 178.137011 178.173266 178.974155 D10 0.000000 -2.601888 -4.738225 -6.095954 -6.608087 D11 -60.237687 -62.032619 -63.851473 -65.482874 -66.834711 D12 60.237687 58.352406 56.514310 54.862814 53.477688 D13 180.000000 178.385542 176.774243 175.337333 174.182718 D14 119.762313 124.927390 129.635975 133.774008 137.419042 D15 -119.762313 -114.687584 -109.998242 -105.880304 -102.268560 D16 0.000000 5.345551 10.261691 14.594215 18.436470 6 7 8 9 10 Eigenvalues -- -0.590917 -0.588964 -0.586685 -0.584128 -0.581356 R1 1.457766 1.459550 1.461372 1.463169 1.464949 R2 1.092137 1.091893 1.091697 1.091524 1.091364 R3 1.087592 1.087722 1.087874 1.088059 1.088262 R4 1.095844 1.096036 1.096227 1.096443 1.096710 R5 1.369113 1.372696 1.376708 1.381130 1.385949 R6 1.454681 1.456505 1.458333 1.460124 1.461864 R7 1.213702 1.212841 1.211900 1.210859 1.209691 R8 1.105509 1.105832 1.106193 1.106604 1.107103 R9 1.092373 1.092074 1.091815 1.091577 1.091353 R10 1.096704 1.097019 1.097349 1.097710 1.098100 R11 1.089911 1.089838 1.089749 1.089661 1.089583 A1 110.424598 110.389960 110.332339 110.240144 110.113922 A2 108.695308 108.787186 108.884567 108.992692 109.106899 A3 110.463552 110.470447 110.516707 110.606197 110.742548 A4 109.091424 108.976175 108.855909 108.739453 108.632479 A5 108.617084 108.638966 108.655454 108.666152 108.670134 A6 109.529142 109.556444 109.571447 109.567996 109.541610 A7 118.868892 118.398241 117.920725 117.427302 116.907993 A8 115.420224 114.692567 113.966343 113.265633 112.607900 A9 119.201937 118.443050 117.650858 116.826578 115.970948 A10 125.495238 125.393701 125.278250 125.152765 125.022386 A11 112.383415 112.524041 112.701455 112.913146 113.157398 A12 121.765001 121.605744 121.431244 121.252838 121.079541 A13 109.892960 109.685865 109.479787 109.274038 109.075906 A14 111.876894 112.044627 112.218123 112.396446 112.571269 A15 109.824754 109.877159 109.926181 109.974587 110.019332 A16 108.251278 108.246157 108.239283 108.230714 108.222688 A17 108.097105 108.023945 107.951403 107.881698 107.819928 A18 108.805589 108.863719 108.918245 108.965845 109.003980 D1 -143.506743 -146.749033 -149.826757 -152.805032 -155.747041 D2 64.986823 65.630342 66.043645 66.246875 66.240030 D3 -23.871856 -27.219125 -30.418502 -33.528070 -36.606669 D4 -175.378291 -174.839750 -174.548100 -174.476163 -174.619598 D5 96.323554 93.071931 89.981061 86.991470 84.038676 D6 -55.182881 -54.548694 -54.148537 -53.956623 -53.974253 D7 29.999862 35.999839 41.999926 47.999917 53.999922 D8 -156.788494 -151.854916 -146.739831 -141.407138 -135.818414 D9 -179.578121 -177.597321 -175.190842 -172.435991 -169.387371 D10 -6.366478 -5.452077 -3.930599 -1.843046 0.794293 D11 -67.905372 -68.668669 -69.063102 -69.052151 -68.604393 D12 52.372905 51.572335 51.142077 51.117602 51.532738 D13 173.304427 172.724903 172.514352 172.705329 173.320520 D14 140.688758 143.726086 146.704671 149.751176 152.966364 D15 -99.032965 -96.032909 -93.090151 -90.079071 -86.896505 D16 21.898557 25.119659 28.282125 31.508656 34.891277 11 12 13 14 15 Eigenvalues -- -0.578448 -0.575494 -0.572594 -0.569847 -0.567349 R1 1.466667 1.468262 1.469689 1.470859 1.471862 R2 1.091208 1.091063 1.090942 1.090836 1.090748 R3 1.088474 1.088699 1.088933 1.089174 1.089402 R4 1.097048 1.097462 1.097962 1.098565 1.099242 R5 1.391154 1.396738 1.402632 1.408749 1.414901 R6 1.463491 1.464943 1.466110 1.466914 1.467310 R7 1.208362 1.206868 1.205222 1.203438 1.201566 R8 1.107726 1.108466 1.109334 1.110309 1.111356 R9 1.091132 1.090919 1.090735 1.090564 1.090437 R10 1.098524 1.098982 1.099459 1.099990 1.100585 R11 1.089535 1.089543 1.089633 1.089794 1.090007 A1 109.952165 109.758370 109.545047 109.319089 109.097637 A2 109.221914 109.334094 109.435536 109.518494 109.579594 A3 110.926991 111.158117 111.432645 111.738016 112.045345 A4 108.539747 108.458796 108.388784 108.337517 108.307632 A5 108.666544 108.652030 108.622913 108.577747 108.518572 A6 109.493841 109.431883 109.358802 109.282134 109.213304 A7 116.339282 115.691569 114.947065 114.072069 113.071034 A8 112.009240 111.495270 111.087721 110.786037 110.589585 A9 115.080484 114.167876 113.266716 112.396230 111.593594 A10 124.889995 124.759460 124.634395 124.521145 124.429379 A11 113.425825 113.708189 113.990556 114.247677 114.450288 A12 120.927116 120.806624 120.724646 120.693865 120.715302 A13 108.891085 108.732853 108.619074 108.549208 108.524530 A14 112.737333 112.887977 113.005606 113.096421 113.155384 A15 110.052066 110.071702 110.073948 110.054117 110.020656 A16 108.220136 108.222902 108.233988 108.252144 108.269785 A17 107.772416 107.739833 107.730808 107.746680 107.786779 A18 109.030317 109.039542 109.025901 108.988583 108.931157 D1 -158.668910 -161.570750 -164.474142 -167.337173 -170.125744 D2 66.072086 65.761465 65.261541 64.643458 63.907178 D3 -39.668764 -42.717550 -45.772790 -48.783368 -51.703556 D4 -174.927767 -175.385335 -176.037107 -176.802737 -177.670634 D5 81.108169 78.203120 75.300931 72.449237 69.686847 D6 -54.150834 -54.464665 -54.963385 -55.570132 -56.280231 D7 59.999921 65.999920 71.999923 77.999931 83.999936 D8 -129.936355 -123.737816 -117.226382 -110.390976 -103.287168 D9 -166.099386 -162.580205 -158.804590 -154.808032 -150.571953 D10 3.964339 7.682059 11.969105 16.801060 22.140943 D11 -67.731435 -66.529982 -65.212671 -63.877422 -62.743995 D12 52.382672 53.575478 54.903596 56.271432 57.447588 D13 174.342194 175.665628 177.059802 178.428371 179.546967 D14 156.415112 160.043955 163.648846 167.197788 170.465064 D15 -83.470781 -79.850584 -76.234886 -72.653358 -69.343354 D16 38.488741 42.239566 45.921320 49.503580 52.756025 16 17 18 19 20 Eigenvalues -- -0.565178 -0.563392 -0.562017 -0.561055 -0.560499 R1 1.472646 1.472815 1.472372 1.471358 1.469717 R2 1.090661 1.090599 1.090599 1.090543 1.090551 R3 1.089614 1.089828 1.090045 1.090209 1.090379 R4 1.099951 1.100721 1.101482 1.102126 1.102672 R5 1.420753 1.425967 1.430211 1.433171 1.434895 R6 1.467467 1.467567 1.467762 1.467890 1.468149 R7 1.199719 1.198016 1.196589 1.195531 1.194910 R8 1.112437 1.113481 1.114366 1.115108 1.115501 R9 1.090364 1.090324 1.090308 1.090362 1.090417 R10 1.101198 1.101787 1.102307 1.102717 1.102939 R11 1.090229 1.090404 1.090512 1.090550 1.090511 A1 108.890562 108.732352 108.638947 108.581258 108.581637 A2 109.621074 109.653418 109.679739 109.698153 109.717518 A3 112.326756 112.574498 112.776831 112.917680 113.038433 A4 108.300963 108.300631 108.289149 108.280782 108.243554 A5 108.459482 108.392484 108.319225 108.279685 108.232153 A6 109.153427 109.089981 109.031267 108.971964 108.909648 A7 112.010821 110.983757 110.130538 109.547265 109.322795 A8 110.479345 110.461949 110.528037 110.694472 111.005359 A9 110.883532 110.272960 109.780070 109.420180 109.261679 A10 124.376384 124.379876 124.404580 124.476587 124.516618 A11 114.577568 114.607078 114.575136 114.503233 114.456265 A12 120.771502 120.851780 120.939131 120.988502 121.020138 A13 108.531113 108.550435 108.561602 108.577102 108.569930 A14 113.184298 113.180957 113.161102 113.143244 113.128489 A15 109.979073 109.926616 109.871734 109.823274 109.766841 A16 108.280732 108.289748 108.288474 108.268937 108.249406 A17 107.846364 107.926183 108.017533 108.092002 108.170478 A18 108.870366 108.824130 108.804613 108.805849 108.830596 D1 -172.774851 -175.144638 -177.030599 -178.421813 -179.104413 D2 63.071823 62.225845 61.494800 60.828685 60.292010 D3 -54.458830 -56.903394 -58.842907 -60.267477 -60.983692 D4 -178.612156 -179.532911 179.682491 178.983020 178.412731 D5 67.072133 64.736225 62.877531 61.486140 60.786466 D6 -57.081192 -57.893293 -58.597071 -59.263362 -59.817112 D7 89.999871 95.999881 101.999884 107.999916 113.999917 D8 -95.999798 -88.597563 -81.260279 -74.036820 -66.956029 D9 -146.072669 -141.261247 -136.080974 -130.480363 -124.338121 D10 27.927662 34.141310 40.658864 47.482901 54.705933 D11 -61.852848 -61.151229 -60.580632 -60.224796 -59.961373 D12 58.375498 59.099710 59.663748 59.994262 60.218711 D13 -179.613983 -178.990140 -178.505025 -178.220474 -178.015276 D14 173.348877 175.804644 177.737746 178.950238 179.398906 D15 -66.422778 -63.944417 -62.017874 -60.830704 -60.421009 D16 55.587742 57.965733 59.813353 60.954560 61.345004 21 22 23 24 25 Eigenvalues -- -0.560365 -0.560745 -0.587031 -0.589049 -0.590778 R1 1.467416 1.463798 1.460084 1.458021 1.455995 R2 1.090532 1.090601 1.096682 1.096566 1.096467 R3 1.090456 1.090472 1.091222 1.091007 1.090813 R4 1.103051 1.103343 1.091161 1.091429 1.091749 R5 1.434445 1.430927 1.377309 1.373289 1.369812 R6 1.467832 1.466191 1.461622 1.459896 1.458271 R7 1.194866 1.195777 1.211972 1.212844 1.213604 R8 1.115708 1.115343 1.104910 1.104897 1.104916 R9 1.090557 1.090768 1.096313 1.096354 1.096351 R10 1.103011 1.102723 1.090940 1.091074 1.091262 R11 1.090428 1.090263 1.087373 1.087223 1.087112 A1 108.587513 108.604765 111.172008 111.196582 111.220754 A2 109.719768 109.727875 109.922414 109.863037 109.815793 A3 113.160526 113.363481 110.068694 110.184494 110.292135 A4 108.185397 108.070441 108.558954 108.552498 108.540350 A5 108.217207 108.173101 108.767116 108.672649 108.577080 A6 108.845206 108.761545 108.284596 108.302451 108.323485 A7 109.500076 110.268019 116.501896 117.473385 118.388473 A8 111.591854 112.812401 113.777091 114.517283 115.222545 A9 109.503226 110.762664 115.847379 116.579101 117.338678 A10 124.524728 124.461439 125.700072 125.665213 125.652210 A11 114.496852 114.676345 112.151779 112.157949 112.155827 A12 120.977926 120.828005 122.063451 122.127849 122.167234 A13 108.590800 108.653399 111.953324 111.837574 111.708259 A14 113.142114 113.174331 108.775023 108.919414 109.079692 A15 109.705750 109.608364 109.366835 109.268943 109.149467 A16 108.214778 108.197202 108.979150 108.911889 108.835725 A17 108.206335 108.201035 108.186723 108.218758 108.292476 A18 108.857774 108.882947 109.554323 109.662242 109.756022 D1 -178.988165 -177.128486 -81.290303 -84.512992 -88.156018 D2 59.609037 58.449253 57.476537 57.807168 58.108671 D3 -60.932892 -59.197166 38.936369 35.682299 32.008504 D4 177.664311 176.380573 177.703209 178.002458 178.273193 D5 60.839788 62.613359 158.125148 154.927873 151.317265 D6 -60.563009 -61.808901 -63.108012 -62.751968 -62.418046 D7 120.000006 125.999953 131.999888 138.000058 144.000136 D8 -59.745690 -51.880409 -44.693508 -39.486468 -34.214592 D9 -117.345625 -108.407907 -5.915319 -3.548196 -1.557279 D10 62.908679 73.711731 177.391285 178.965277 -179.772007 D11 -59.706740 -59.465256 -61.980274 -62.504494 -62.698482 D12 60.452774 60.735904 58.509208 57.924054 57.659584 D13 -177.781179 -177.514154 178.126568 177.700795 177.575057 D14 178.892291 176.383955 77.067137 80.165768 83.934266 D15 -60.948196 -63.414884 -162.443382 -159.405684 -155.707667 D16 60.817851 58.335057 -42.826021 -39.628943 -35.792194 26 27 28 29 30 Eigenvalues -- -0.592212 -0.593354 -0.594216 -0.594813 -0.595163 R1 1.454088 1.452326 1.450731 1.449552 1.448802 R2 1.096347 1.096178 1.095979 1.095620 1.095182 R3 1.090627 1.090470 1.090327 1.090215 1.090156 R4 1.092119 1.092537 1.093011 1.093568 1.094123 R5 1.366813 1.364268 1.362164 1.360588 1.359555 R6 1.456718 1.455280 1.453983 1.452923 1.452313 R7 1.214280 1.214884 1.215394 1.215749 1.215999 R8 1.104923 1.104898 1.104874 1.104871 1.104834 R9 1.096275 1.096070 1.095769 1.095410 1.094819 R10 1.091540 1.091933 1.092430 1.092960 1.093614 R11 1.087070 1.087096 1.087160 1.087275 1.087390 A1 111.236138 111.236281 111.216081 111.166182 111.076949 A2 109.776000 109.743819 109.723835 109.697579 109.686117 A3 110.393515 110.498348 110.605674 110.724113 110.855630 A4 108.529399 108.516994 108.501810 108.496881 108.469421 A5 108.489565 108.410289 108.334431 108.279600 108.248503 A6 108.343084 108.360202 108.382640 108.399337 108.426534 A7 119.236929 120.008924 120.686163 121.210419 121.572730 A8 115.885814 116.495893 117.017694 117.435766 117.723583 A9 118.105781 118.848425 119.511215 120.048890 120.368886 A10 125.660374 125.683599 125.718658 125.745605 125.746612 A11 112.144990 112.126223 112.096706 112.079530 112.081002 A12 122.184406 122.186993 122.183986 122.174824 122.172386 A13 111.564535 111.400988 111.210350 111.012573 110.785371 A14 109.274824 109.504845 109.756066 110.025073 110.299762 A15 109.005006 108.843425 108.684913 108.544236 108.454950 A16 108.752893 108.671772 108.592754 108.527853 108.499012 A17 108.406802 108.568130 108.765924 108.967924 109.199545 A18 109.819423 109.835208 109.815052 109.747579 109.586068 D1 -92.219612 -96.759020 -101.843000 -107.445812 -113.533944 D2 58.437658 58.813591 59.165716 59.511449 59.843046 D3 27.914899 23.338917 18.209937 12.551952 6.365407 D4 178.572169 178.911529 179.218654 179.509213 179.742396 D5 147.285864 142.775998 137.729084 132.149173 126.071606 D6 -62.056866 -61.651390 -61.262200 -60.893566 -60.551405 D7 150.000107 156.000100 162.000105 168.000115 174.000053 D8 -28.851658 -23.359118 -17.710387 -11.927132 -5.990113 D9 -0.012940 0.995272 1.458974 1.379344 0.795920 D10 -178.864705 -178.363945 -178.251519 -178.547903 -179.194246 D11 -62.523922 -62.018524 -61.311823 -60.754297 -60.379026 D12 57.768782 58.220683 58.872218 59.398174 59.770395 D13 177.791632 178.302956 178.983939 179.502400 179.786620 D14 88.478631 93.849415 99.929746 106.361286 113.081325 D15 -151.228665 -145.911379 -139.886213 -133.486244 -126.769254 D16 -31.205816 -25.829106 -19.774493 -13.382017 -6.753029 31 32 33 34 35 Eigenvalues -- -0.595277 -0.595163 -0.594814 -0.594217 -0.593355 R1 1.448473 1.448769 1.449634 1.450816 1.452358 R2 1.094687 1.094142 1.093550 1.093025 1.092532 R3 1.090140 1.090167 1.090214 1.090329 1.090474 R4 1.094682 1.095165 1.095622 1.095929 1.096167 R5 1.359309 1.359724 1.360675 1.362219 1.364321 R6 1.452131 1.452373 1.452961 1.453990 1.455293 R7 1.216076 1.215986 1.215740 1.215365 1.214863 R8 1.104828 1.104830 1.104841 1.104878 1.104899 R9 1.094294 1.093624 1.093013 1.092417 1.091949 R10 1.094216 1.094863 1.095357 1.095792 1.096074 R11 1.087384 1.087355 1.087304 1.087190 1.087102 A1 110.976946 110.859648 110.721873 110.608499 110.493515 A2 109.684161 109.689897 109.700859 109.718314 109.747303 A3 110.969667 111.066391 111.161751 111.207055 111.232247 A4 108.450678 108.422820 108.403846 108.381246 108.361706 A5 108.234328 108.247877 108.284865 108.340517 108.411786 A6 108.447171 108.476681 108.490633 108.509237 108.519611 A7 121.700015 121.574468 121.201626 120.681304 120.008536 A8 117.803234 117.710384 117.428850 117.021592 116.486300 A9 120.496752 120.379136 120.063805 119.514166 118.859514 A10 125.758038 125.756847 125.752859 125.716435 125.689492 A11 112.077021 112.079513 112.076686 112.100843 112.120141 A12 122.164940 122.163640 122.170419 122.182129 122.187275 A13 110.566393 110.312171 110.035447 109.764937 109.510821 A14 110.547394 110.790285 111.003017 111.214015 111.397555 A15 108.407253 108.430075 108.541571 108.677504 108.839017 A16 108.473016 108.489181 108.523474 108.594726 108.668908 A17 109.400466 109.601925 109.729448 109.815705 109.835186 A18 109.430452 109.201400 108.992204 108.758039 108.572901 D1 -119.828285 -126.084721 -132.197525 -137.752739 -142.826940 D2 60.172434 60.549556 60.847134 61.231344 61.595030 D3 -0.016845 -6.378175 -12.594025 -18.237058 -23.388810 D4 179.983875 -179.743898 -179.549366 -179.252975 -178.966841 D5 119.785635 113.525977 107.395269 101.815765 96.712105 D6 -60.213646 -59.839746 -59.560072 -59.200151 -58.865925 D7 -179.999900 -174.000049 -168.000178 -162.000095 -156.000113 D8 -0.005246 6.004010 11.931459 17.723596 23.368577 D9 -0.000638 -0.809024 -1.384286 -1.451460 -0.994801 D10 179.994015 179.195035 178.547351 178.272231 178.373890 D11 -60.153076 -59.798755 -59.487234 -58.867321 -58.306479 D12 59.983162 60.349671 60.660406 61.327372 61.930901 D13 179.927710 -179.826380 -179.573890 -178.980624 -178.389631 D14 119.847634 126.752585 133.402272 139.885552 145.823075 D15 -120.016128 -113.098989 -106.450087 -99.919755 -93.939545 D16 -0.071580 6.724959 13.315617 19.772249 25.739922 36 37 38 39 40 Eigenvalues -- -0.592213 -0.590779 -0.589051 -0.587033 -0.584742 R1 1.454093 1.456002 1.458000 1.460074 1.462162 R2 1.092114 1.091743 1.091434 1.091166 1.090951 R3 1.090631 1.090821 1.091016 1.091217 1.091427 R4 1.096339 1.096457 1.096559 1.096656 1.096760 R5 1.366825 1.369803 1.373291 1.377258 1.381715 R6 1.456728 1.458294 1.459909 1.461585 1.463273 R7 1.214278 1.213594 1.212826 1.211981 1.211049 R8 1.104919 1.104926 1.104923 1.104912 1.104901 R9 1.091550 1.091254 1.091058 1.090940 1.090876 R10 1.096255 1.096334 1.096365 1.096338 1.096274 R11 1.087076 1.087132 1.087232 1.087372 1.087568 A1 110.394872 110.292429 110.182746 110.067427 109.941302 A2 109.776639 109.818071 109.865079 109.922490 109.986212 A3 111.232994 111.216744 111.194401 111.166235 111.142513 A4 108.341774 108.321453 108.303684 108.285595 108.266345 A5 108.493320 108.583376 108.673283 108.766683 108.858787 A6 108.528123 108.537544 108.552617 108.565618 108.581029 A7 119.241329 118.396222 117.475924 116.510727 115.508666 A8 115.887293 115.215349 114.509203 113.782217 113.049632 A9 118.111917 117.338795 116.579299 115.859303 115.189935 A10 125.661391 125.650157 125.661193 125.701105 125.754425 A11 112.143097 112.157962 112.161013 112.152771 112.137303 A12 122.185288 122.167171 122.128688 122.061007 121.976289 A13 109.275224 109.076998 108.916607 108.779449 108.659846 A14 111.564419 111.709662 111.836432 111.955739 112.077343 A15 109.007166 109.154434 109.267147 109.363598 109.432306 A16 108.754651 108.844332 108.916271 108.974871 109.022861 A17 109.813243 109.745608 109.665725 109.563970 109.446477 A18 108.408621 108.290317 108.216794 108.177976 108.172313 D1 -147.295818 -151.306160 -154.920670 -158.126741 -160.993028 D2 62.021128 62.428155 62.766854 63.069139 63.319725 D3 -27.925225 -31.998296 -35.673386 -38.937470 -41.866038 D4 -178.608279 -178.263981 -177.985863 -177.741590 -177.553285 D5 92.206095 88.161641 84.521995 81.293869 78.411308 D6 -58.476959 -58.104044 -57.790482 -57.510251 -57.275939 D7 -150.000117 -144.000118 -138.000161 -132.000138 -126.000155 D8 28.852052 34.215285 39.483426 44.685024 49.869225 D9 0.037922 1.555955 3.537189 5.950307 8.735765 D10 178.890091 179.771358 -178.979223 -177.364531 -175.394855 D11 -57.809893 -57.630889 -57.927009 -58.557589 -59.449018 D12 62.485199 62.737031 62.504422 61.931028 61.096375 D13 -177.826761 -177.535055 -177.705232 -178.187389 -178.905413 D14 151.162584 155.732662 159.409383 162.359277 164.716692 D15 -88.542325 -83.899419 -80.159186 -77.152106 -74.737915 D16 31.145716 35.828495 39.631160 42.729477 45.260298 41 42 43 44 45 Eigenvalues -- -0.582208 -0.579471 -0.576584 -0.573615 -0.570645 R1 1.464246 1.466319 1.468300 1.470147 1.471793 R2 1.090778 1.090641 1.090546 1.090484 1.090459 R3 1.091632 1.091826 1.092018 1.092198 1.092353 R4 1.096883 1.097020 1.097165 1.097319 1.097467 R5 1.386684 1.392143 1.398120 1.404613 1.411514 R6 1.464971 1.466680 1.468358 1.469967 1.471467 R7 1.210039 1.208956 1.207803 1.206580 1.205313 R8 1.104894 1.104879 1.104854 1.104812 1.104748 R9 1.090837 1.090820 1.090819 1.090817 1.090822 R10 1.096197 1.096109 1.096031 1.095976 1.095950 R11 1.087803 1.088081 1.088387 1.088727 1.089083 A1 109.803819 109.655906 109.500396 109.339482 109.178578 A2 110.048454 110.106817 110.158424 110.194235 110.212820 A3 111.133592 111.141110 111.168746 111.227603 111.317504 A4 108.244624 108.220982 108.194781 108.163740 108.131455 A5 108.948418 109.035902 109.121042 109.201588 109.270853 A6 108.599062 108.618590 108.636601 108.652963 108.666847 A7 114.473283 113.428758 112.395295 111.411121 110.528809 A8 112.332229 111.658220 111.039844 110.500383 110.063781 A9 114.567631 114.002725 113.493292 113.028827 112.601369 A10 125.814344 125.873768 125.920244 125.935843 125.917832 A11 112.122444 112.116896 112.130376 112.177077 112.263984 A12 121.875614 121.762431 121.645928 121.539211 121.448178 A13 108.549740 108.449547 108.355880 108.268704 108.192529 A14 112.206641 112.343160 112.487903 112.637027 112.780832 A15 109.481985 109.515937 109.533753 109.541903 109.542672 A16 109.057062 109.077186 109.084856 109.084806 109.074476 A17 109.317874 109.179874 109.033994 108.879126 108.718902 A18 108.192161 108.232683 108.293403 108.367985 108.458508 D1 -163.569315 -165.869318 -167.875823 -169.632525 -171.111147 D2 63.522528 63.658032 63.773805 63.839546 63.883271 D3 -44.515642 -46.900163 -49.003080 -50.874849 -52.480076 D4 -177.423799 -177.372813 -177.353452 -177.402778 -177.485659 D5 75.819643 73.503148 71.475156 69.686394 68.170237 D6 -57.088515 -56.969502 -56.875216 -56.841536 -56.835345 D7 -120.000124 -114.000061 -108.000072 -102.000069 -96.000079 D8 55.071270 60.340574 65.720140 71.270884 77.055466 D9 11.845151 15.291264 19.050428 23.129484 27.551383 D10 -173.083455 -170.368101 -167.229360 -163.599563 -159.393072 D11 -60.494991 -61.607819 -62.675853 -63.545665 -64.177069 D12 60.100876 59.031876 58.001435 57.166486 56.560993 D13 -179.759201 179.334484 178.487518 177.850801 177.456131 D14 166.643189 168.216595 169.567578 170.833525 172.013397 D15 -72.760943 -71.143710 -69.755134 -68.454324 -67.248541 D16 47.378979 49.158898 50.730949 52.229991 53.646598 46 47 48 49 50 Eigenvalues -- -0.567772 -0.565113 -0.562809 -0.561025 -0.559959 R1 1.473140 1.474063 1.474319 1.473773 1.471924 R2 1.090466 1.090497 1.090581 1.090695 1.090876 R3 1.092461 1.092501 1.092434 1.092226 1.091873 R4 1.097605 1.097725 1.097825 1.097905 1.098037 R5 1.418780 1.425934 1.432748 1.438396 1.441013 R6 1.472713 1.473932 1.474273 1.474112 1.472183 R7 1.203997 1.202733 1.201500 1.200486 1.199845 R8 1.104647 1.104497 1.104350 1.104200 1.104156 R9 1.090829 1.090825 1.090860 1.090880 1.090955 R10 1.096009 1.096084 1.096406 1.096852 1.097598 R11 1.089454 1.089873 1.090254 1.090694 1.091202 A1 109.015421 108.863999 108.715762 108.577608 108.460077 A2 110.205495 110.178122 110.105702 109.999621 109.834594 A3 111.455439 111.619528 111.875667 112.182846 112.609287 A4 108.092656 108.066441 108.027864 108.010022 107.986399 A5 109.325587 109.354556 109.339134 109.271979 109.144626 A6 108.679983 108.687428 108.697350 108.708813 108.699893 A7 109.811621 109.345522 109.183920 109.426651 110.157671 A8 109.745698 109.585749 109.658156 110.020486 110.901630 A9 112.200984 111.803008 111.406648 111.048410 110.833606 A10 125.845975 125.725270 125.578764 125.406436 125.273359 A11 112.412459 112.618572 112.866766 113.140756 113.380858 A12 121.385112 121.349323 121.334631 121.340204 121.325126 A13 108.136047 108.088884 108.099479 108.135353 108.271074 A14 112.905746 112.998252 113.039615 113.031598 112.966125 A15 109.545351 109.545919 109.569921 109.607374 109.674356 A16 109.054923 109.063077 109.034005 109.035349 109.034149 A17 108.557586 108.399720 108.260663 108.142452 108.037151 A18 108.555892 108.647822 108.730083 108.774971 108.741172 D1 -172.386992 -173.399441 -174.134158 -174.584969 -174.355739 D2 63.831209 63.730538 63.545695 63.149758 62.569110 D3 -53.906738 -55.058650 -55.971284 -56.586959 -56.549491 D4 -177.688537 -177.928671 -178.291432 -178.852232 -179.624642 D5 66.846330 65.794111 65.015164 64.546367 64.743871 D6 -56.935468 -57.075910 -57.304984 -57.718906 -58.331280 D7 -90.000126 -84.000063 -78.000131 -72.000045 -65.999998 D8 83.180829 89.671840 96.642620 104.165755 112.357351 D9 32.335475 37.540053 43.263446 49.648002 57.114940 D10 -154.483571 -148.788043 -142.093804 -134.186197 -124.527711 D11 -64.468698 -64.525733 -64.236614 -63.699837 -62.765052 D12 56.285087 56.264414 56.550474 57.108611 58.093953 D13 177.389514 177.548731 177.985067 178.622086 179.567695 D14 173.158281 174.072865 174.776708 174.999889 174.550662 D15 -66.087935 -65.136989 -64.436205 -64.191663 -64.590334 D16 55.016492 56.147329 56.998389 57.321812 56.883408 51 52 53 54 55 Eigenvalues -- -0.559866 -0.581357 -0.584129 -0.586685 -0.588964 R1 1.468065 1.464993 1.463237 1.461403 1.459556 R2 1.091175 1.096715 1.096430 1.096216 1.096038 R3 1.091280 1.088260 1.088062 1.087877 1.087718 R4 1.098316 1.091349 1.091527 1.091700 1.091900 R5 1.438258 1.385898 1.381107 1.376701 1.372717 R6 1.467666 1.461902 1.460160 1.458338 1.456476 R7 1.200072 1.209682 1.210847 1.211908 1.212851 R8 1.104332 1.107124 1.106597 1.106174 1.105811 R9 1.091117 1.098084 1.097701 1.097346 1.097022 R10 1.098632 1.091342 1.091564 1.091812 1.092073 R11 1.091828 1.089581 1.089655 1.089746 1.089840 A1 108.377791 110.741074 110.606003 110.517262 110.472735 A2 109.625457 109.106394 108.984002 108.881646 108.785344 A3 113.135030 110.112820 110.243146 110.331900 110.391877 A4 107.998665 109.539134 109.575861 109.573947 109.556779 A5 108.930461 108.671607 108.665600 108.655587 108.636365 A6 108.648373 108.636665 108.738120 108.856119 108.976061 A7 111.639329 116.907591 117.429465 117.916856 118.392562 A8 112.664199 112.604058 113.258506 113.965944 114.690554 A9 111.142166 115.966574 116.820709 117.643150 118.435780 A10 125.244211 125.023897 125.152807 125.278291 125.392078 A11 113.516245 113.155226 112.913990 112.702495 112.524986 A12 121.225784 121.080177 121.252989 121.430059 121.605732 A13 108.537303 112.567922 112.394430 112.215807 112.043933 A14 112.850810 109.074467 109.268432 109.479961 109.686321 A15 109.741916 110.017391 109.976324 109.926051 109.876509 A16 109.020693 108.225598 108.232679 108.239758 108.246168 A17 107.964487 109.005700 108.965239 108.918524 108.865193 A18 108.609568 107.822349 107.886536 107.953084 108.023364 D1 -172.599049 -84.030818 -87.020456 -89.999063 -93.102095 D2 61.515745 53.969803 53.910658 54.109734 54.490398 D3 -54.943904 36.610208 33.503126 30.402071 27.189612 D4 179.170890 174.610829 174.434239 174.510868 174.782106 D5 66.490518 155.754727 152.774911 149.808514 146.719392 D6 -59.394688 -66.244652 -66.293975 -66.082689 -65.688114 D7 -59.999951 -53.999920 -47.999930 -41.999870 -35.999850 D8 121.341898 135.818550 141.399999 146.740751 151.860539 D9 66.718308 169.399798 172.453895 175.209795 177.624780 D10 -111.939844 -0.781732 1.853824 3.950416 5.485169 D11 -61.276823 -51.531799 -51.150775 -51.173694 -51.598364 D12 59.675481 68.605868 69.016341 69.030702 68.642512 D13 -179.049071 -173.318102 -172.737585 -172.544673 -172.751889 D14 172.570116 86.887024 90.032359 93.039244 95.979283 D15 -66.477580 -152.975310 -149.800525 -146.756360 -143.779842 D16 54.797868 -34.899279 -31.554451 -28.331736 -25.174243 56 57 58 59 60 Eigenvalues -- -0.590917 -0.592516 -0.593745 -0.594606 -0.595111 R1 1.457723 1.456017 1.454431 1.453196 1.452370 R2 1.095879 1.095682 1.095456 1.095127 1.094745 R3 1.087580 1.087492 1.087447 1.087430 1.087412 R4 1.092137 1.092430 1.092784 1.093203 1.093697 R5 1.369129 1.365964 1.363267 1.361087 1.359649 R6 1.454655 1.452874 1.451120 1.449784 1.448866 R7 1.213700 1.214449 1.215102 1.215626 1.215975 R8 1.105509 1.105258 1.105068 1.104950 1.104862 R9 1.096713 1.096397 1.096048 1.095677 1.095210 R10 1.092375 1.092725 1.093146 1.093601 1.094120 R11 1.089922 1.089993 1.090046 1.090096 1.090127 A1 110.466978 110.489897 110.528335 110.563055 110.579500 A2 108.698849 108.617816 108.542258 108.481028 108.434487 A3 110.426579 110.447114 110.468152 110.484222 110.511749 A4 109.524364 109.484221 109.441180 109.413195 109.404563 A5 108.609213 108.580792 108.548403 108.523523 108.489868 A6 109.095093 109.202544 109.294940 109.358869 109.404400 A7 118.863230 119.324440 119.752474 120.130890 120.397981 A8 115.419985 116.127124 116.771185 117.307439 117.680597 A9 119.195980 119.921250 120.597959 121.158602 121.544626 A10 125.495626 125.584579 125.655309 125.709661 125.740586 A11 112.379791 112.265986 112.179105 112.123393 112.090773 A12 121.767030 121.907595 122.022539 122.101592 122.151877 A13 111.876198 111.710075 111.534439 111.366233 111.181559 A14 109.895810 110.107256 110.325216 110.540232 110.756429 A15 109.828388 109.783223 109.744122 109.709211 109.686055 A16 108.250527 108.251120 108.246442 108.242735 108.241601 A17 108.803007 108.734906 108.666055 108.592192 108.520097 A18 108.094455 108.167345 108.242024 108.310290 108.376691 D1 -96.377608 -99.910596 -103.982651 -108.609798 -113.933544 D2 55.103178 55.978212 56.937538 58.029956 59.128378 D3 23.816243 20.196982 16.047999 11.369131 6.015580 D4 175.297029 176.085790 176.968189 178.008885 179.077502 D5 143.459013 139.933348 135.863160 131.234107 125.923828 D6 -65.060201 -64.177843 -63.216650 -62.126139 -61.014250 D7 -29.999850 -23.999873 -17.999820 -11.999895 -5.999841 D8 156.799831 161.589568 166.297277 170.904002 175.470645 D9 179.603126 -178.964946 -178.180377 -178.117190 -178.789105 D10 6.402807 6.624495 6.116720 4.786707 2.681381 D11 -52.382624 -53.497849 -54.831975 -56.479742 -58.289303 D12 67.896179 66.815744 65.507105 63.888151 62.099673 D13 -173.312909 -174.202174 -175.308927 -176.732247 -178.318284 D14 98.997603 102.238538 105.917354 110.014585 114.688358 D15 -140.723594 -137.447869 -133.743566 -129.617523 -124.922666 D16 -21.932682 -18.465787 -14.559598 -10.237920 -5.340623 61 Eigenvalues -- -0.595277 R1 1.452081 R2 1.094239 R3 1.087424 R4 1.094226 R5 1.359121 R6 1.448545 R7 1.216104 R8 1.104831 R9 1.094691 R10 1.094663 R11 1.090144 A1 110.563360 A2 108.416351 A3 110.545628 A4 109.405226 A5 108.483121 A6 109.410999 A7 120.503026 A8 117.813187 A9 121.683784 A10 125.752642 A11 112.080816 A12 122.166540 A13 110.980500 A14 110.969587 A15 109.676663 A16 108.241662 A17 108.448631 A18 108.445933 D1 -119.847465 D2 60.130128 D3 0.081443 D4 -179.940964 D5 120.006782 D6 -60.015625 D7 0.000123 D8 -179.987153 D9 180.023413 D10 0.036136 D11 -60.195354 D12 60.202314 D13 179.998356 D14 119.781959 D15 -119.820374 D16 -0.024332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246127 -0.553260 0.114002 2 7 0 0.007371 -0.013234 1.437878 3 6 0 1.236603 -0.128395 2.006153 4 8 0 2.205132 -0.663856 1.502027 5 1 0 -0.555979 0.240815 -0.572145 6 1 0 0.670412 -1.009807 -0.252075 7 1 0 -1.038046 -1.307414 0.152057 8 1 0 1.274115 0.329225 3.011055 9 6 0 -1.087623 0.645255 2.120272 10 1 0 -1.446866 1.505206 1.546008 11 1 0 -1.926519 -0.042076 2.268985 12 1 0 -0.753158 0.997542 3.096203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452081 0.000000 3 C 2.441154 1.359121 0.000000 4 O 2.819134 2.292940 1.216104 0.000000 5 H 1.094239 2.102878 3.161848 3.569922 0.000000 6 H 1.087424 2.070922 2.489387 2.356251 1.780599 7 H 1.094226 2.102649 3.162559 3.571384 1.775914 8 H 3.388633 2.048611 1.104831 2.032281 4.024472 9 C 2.483883 1.448545 2.452261 3.596976 2.774045 10 H 2.780234 2.105269 3.175120 4.247805 2.622772 11 H 2.780105 2.105113 3.175196 4.247985 3.167085 12 H 3.399352 2.085693 2.532803 3.748749 3.750772 6 7 8 9 10 6 H 0.000000 7 H 1.780652 0.000000 8 H 3.578474 4.024742 0.000000 9 C 3.384959 2.772948 2.543851 0.000000 10 H 3.747166 3.165606 3.306513 1.094691 0.000000 11 H 3.746505 2.621421 3.306447 1.094663 1.773934 12 H 4.155354 3.749930 2.136290 1.090144 1.772585 11 12 11 H 0.000000 12 H 1.772532 0.000000 Symmetry turned off by external request. Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9175110 4.1918533 2.9574247 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.09196 -14.35516 -10.26778 -10.21971 -10.20630 Alpha occ. eigenvalues -- -1.04196 -0.95065 -0.74313 -0.71280 -0.57869 Alpha occ. eigenvalues -- -0.52619 -0.48921 -0.47681 -0.42269 -0.41988 Alpha occ. eigenvalues -- -0.41353 -0.39721 -0.38582 -0.26495 -0.25545 Alpha virt. eigenvalues -- -0.00580 0.00264 0.01945 0.02794 0.04266 Alpha virt. eigenvalues -- 0.04491 0.05414 0.06920 0.07265 0.08078 Alpha virt. eigenvalues -- 0.10060 0.11386 0.11507 0.12989 0.14707 Alpha virt. eigenvalues -- 0.16684 0.17030 0.18558 0.20021 0.20705 Alpha virt. eigenvalues -- 0.20838 0.21919 0.24336 0.25236 0.26081 Alpha virt. eigenvalues -- 0.27420 0.27533 0.29319 0.31435 0.36140 Alpha virt. eigenvalues -- 0.37090 0.38763 0.40281 0.44073 0.45084 Alpha virt. eigenvalues -- 0.47574 0.49165 0.50138 0.53202 0.54856 Alpha virt. eigenvalues -- 0.54898 0.57334 0.60326 0.60986 0.61326 Alpha virt. eigenvalues -- 0.64591 0.67318 0.67513 0.67885 0.71283 Alpha virt. eigenvalues -- 0.75058 0.78887 0.79539 0.82644 0.86931 Alpha virt. eigenvalues -- 0.88714 0.93382 0.96609 1.01342 1.04888 Alpha virt. eigenvalues -- 1.07147 1.09601 1.09887 1.13082 1.13822 Alpha virt. eigenvalues -- 1.14347 1.18702 1.22153 1.22951 1.28443 Alpha virt. eigenvalues -- 1.30514 1.35164 1.36050 1.41032 1.43641 Alpha virt. eigenvalues -- 1.44684 1.45915 1.58180 1.61752 1.63829 Alpha virt. eigenvalues -- 1.71156 1.72501 1.78004 1.82605 1.83772 Alpha virt. eigenvalues -- 1.84265 1.90074 1.90310 1.92138 1.95802 Alpha virt. eigenvalues -- 2.01295 2.14989 2.15291 2.16990 2.19036 Alpha virt. eigenvalues -- 2.25264 2.32022 2.32817 2.33649 2.36039 Alpha virt. eigenvalues -- 2.37514 2.42889 2.47193 2.57419 2.59662 Alpha virt. eigenvalues -- 2.62923 2.68782 2.69384 2.73080 2.82051 Alpha virt. eigenvalues -- 2.82380 2.83479 2.99193 3.08633 3.10924 Alpha virt. eigenvalues -- 3.14689 3.24323 3.27976 3.31065 3.32461 Alpha virt. eigenvalues -- 3.33995 3.41617 3.42965 3.49427 3.50999 Alpha virt. eigenvalues -- 3.57294 3.62161 3.67712 3.75976 3.78143 Alpha virt. eigenvalues -- 3.83835 3.92026 3.99976 4.15491 4.22702 Alpha virt. eigenvalues -- 4.22901 4.26270 5.01115 5.03737 5.04878 Alpha virt. eigenvalues -- 5.09576 5.11952 5.19583 5.35128 5.47053 Alpha virt. eigenvalues -- 5.83410 6.06533 6.82312 6.87657 7.03931 Alpha virt. eigenvalues -- 7.24258 7.25754 23.97607 24.06994 24.09496 Alpha virt. eigenvalues -- 35.49845 50.00550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904733 0.259010 -0.046313 -0.008843 0.408486 0.415885 2 N 0.259010 6.480920 0.378369 -0.059322 -0.045445 -0.035302 3 C -0.046313 0.378369 4.697615 0.380955 -0.000134 -0.001832 4 O -0.008843 -0.059322 0.380955 8.200812 0.001362 0.006991 5 H 0.408486 -0.045445 -0.000134 0.001362 0.587610 -0.022702 6 H 0.415885 -0.035302 -0.001832 0.006991 -0.022702 0.488342 7 H 0.408411 -0.045522 -0.000119 0.001366 -0.049249 -0.022674 8 H 0.013081 -0.125267 0.439521 -0.048659 -0.000204 0.001124 9 C -0.056479 0.311220 -0.096170 0.016519 0.000036 0.002846 10 H 0.001188 -0.045163 -0.002216 0.000712 0.009311 -0.000036 11 H 0.001118 -0.045283 -0.002195 0.000708 -0.003827 -0.000032 12 H 0.006529 -0.056370 0.008704 0.001169 0.000020 -0.000317 7 8 9 10 11 12 1 C 0.408411 0.013081 -0.056479 0.001188 0.001118 0.006529 2 N -0.045522 -0.125267 0.311220 -0.045163 -0.045283 -0.056370 3 C -0.000119 0.439521 -0.096170 -0.002216 -0.002195 0.008704 4 O 0.001366 -0.048659 0.016519 0.000712 0.000708 0.001169 5 H -0.049249 -0.000204 0.000036 0.009311 -0.003827 0.000020 6 H -0.022674 0.001124 0.002846 -0.000036 -0.000032 -0.000317 7 H 0.587691 -0.000204 0.000111 -0.003833 0.009323 0.000024 8 H -0.000204 0.642271 -0.002658 0.000133 0.000132 0.014251 9 C 0.000111 -0.002658 4.894437 0.410205 0.410327 0.404332 10 H -0.003833 0.000133 0.410205 0.586935 -0.054764 -0.025433 11 H 0.009323 0.000132 0.410327 -0.054764 0.586956 -0.025414 12 H 0.000024 0.014251 0.404332 -0.025433 -0.025414 0.558687 Mulliken charges: 1 1 C -0.306806 2 N 0.028156 3 C 0.243817 4 O -0.493770 5 H 0.114738 6 H 0.167706 7 H 0.114675 8 H 0.066479 9 C -0.294725 10 H 0.122960 11 H 0.122951 12 H 0.113818 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090313 2 N 0.028156 3 C 0.310296 4 O -0.493770 9 C 0.065005 Electronic spatial extent (au): = 751.5075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9307 Y= 1.3882 Z= 0.3652 Tot= 4.1846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8471 YY= -31.7754 ZZ= -27.4698 XY= 2.9133 XZ= -5.1010 YZ= 3.1710 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8164 YY= 1.2554 ZZ= 5.5610 XY= 2.9133 XZ= -5.1010 YZ= 3.1710 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.2802 YYY= 11.3666 ZZZ= -118.2453 XYY= -12.6071 XXY= 11.1188 XXZ= -55.7213 XZZ= -14.5142 YZZ= 10.2646 YYZ= -45.7852 XYZ= 4.8874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -392.6859 YYYY= -98.5189 ZZZZ= -505.0515 XXXY= 60.3665 XXXZ= -86.9273 YYYX= 42.1839 YYYZ= -11.7201 ZZZX= -48.8561 ZZZY= 3.3082 XXYY= -75.3959 XXZZ= -160.7760 YYZZ= -109.9275 XXYZ= 8.1272 YYXZ= -20.7096 ZZXY= 20.8557 N-N= 1.815895453149D+02 E-N=-9.434938253650D+02 KE= 2.475957555578D+02 B after Tr= 0.119188 1.125379 0.273882 Rot= 0.965756 -0.201836 0.058493 -0.152169 Ang= -30.07 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,3,B7,4,A6,2,D5,0 C,2,B8,1,A7,5,D6,0 H,9,B9,2,A8,3,D7,0 H,9,B10,2,A9,3,D8,0 H,9,B11,2,A10,3,D9,0 Variables: B1=1.45208053 B2=1.35912055 B3=1.21610415 B4=1.09423942 B5=1.08742371 B6=1.09422646 B7=1.10483133 B8=1.44854489 B9=1.09469084 B10=1.09466279 B11=1.0901444 A1=120.50302561 A2=125.75264218 A3=110.56336044 A4=108.41635083 A5=110.54562805 A6=122.16654009 A7=117.81318688 A8=110.98050001 A9=110.96958657 A10=109.67666289 D1=0.00012316 D2=-119.84746459 D3=0.08144325 D4=120.00678209 D5=179.98607185 D6=60.13012808 D7=119.78195887 D8=-119.82037405 D9=-0.02433165 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\C3H7N1O1\ESSELMAN\16-Fe b-2025\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C3H7ON dimethyl formamide Cs\\0,1\C,-0.2461269673,-0.5532603904,0.1140016746\ N,0.0073710373,-0.0132343984,1.4378780066\C,1.2366027329,-0.1283951412 ,2.0061526914\O,2.2051315297,-0.6638561695,1.5020269469\H,-0.555978605 ,0.2408146956,-0.5721445409\H,0.6704120519,-1.0098069299,-0.2520745573 \H,-1.0380460706,-1.3074138504,0.1520574305\H,1.2741152266,0.329225449 7,3.0110549169\C,-1.0876231543,0.6452554389,2.1202717051\H,-1.44686590 56,1.5052055257,1.546008245\H,-1.9265192223,-0.0420758615,2.2689851889 \H,-0.7531582503,0.997541628,3.096203303\\Version=ES64L-G16RevC.01\HF= -248.5952778,-248.5951117,-248.5946052,-248.5937438,-248.592515,-248.5 909173,-248.588964,-248.5866852,-248.5841281,-248.581356,-248.5784475, -248.5754941,-248.5725939,-248.5698467,-248.5673486,-248.5651781,-248. 5633917,-248.562017,-248.5610548,-248.5604991,-248.5603649,-248.560745 2,-248.5870312,-248.5890493,-248.5907781,-248.5922117,-248.593354,-248 .594216,-248.5948135,-248.5951626,-248.5952773,-248.595163,-248.594814 1,-248.594217,-248.593355,-248.5922127,-248.5907791,-248.5890506,-248. 5870327,-248.5847423,-248.5822081,-248.5794709,-248.5765843,-248.57361 53,-248.5706451,-248.5677718,-248.5651131,-248.5628086,-248.5610245,-2 48.5599588,-248.5598657,-248.5813569,-248.5841285,-248.5866852,-248.58 89639,-248.5909175,-248.5925156,-248.5937445,-248.5946055,-248.5951112 ,-248.5952773\RMSD=3.687e-09,6.221e-09,5.373e-09,4.800e-09,5.837e-09,5 .811e-09,7.053e-09,7.583e-09,6.461e-09,6.257e-09,5.881e-09,6.291e-09,5 .357e-09,4.723e-09,9.721e-09,3.557e-09,3.686e-09,6.688e-09,7.568e-09,9 .591e-09,3.137e-09,6.695e-09,5.839e-09,4.754e-09,7.000e-09,6.304e-09,8 .133e-09,3.661e-09,3.777e-09,3.388e-09,3.986e-09,3.257e-09,7.698e-09,7 .726e-09,4.956e-09,3.211e-09,6.414e-09,5.213e-09,7.992e-09,4.542e-09,2 .807e-09,4.781e-09,4.030e-09,4.972e-09,7.630e-09,6.931e-09,2.628e-09,5 .962e-09,3.884e-09,6.933e-09,5.249e-09,9.300e-09,7.348e-09,4.275e-09,3 .940e-09,3.058e-09,5.103e-09,8.005e-09,7.456e-09,6.407e-09,9.819e-09\P G=C01 [X(C3H7N1O1)]\\@ The archive entry for this job was punched. ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 4 hours 10 minutes 53.0 seconds. Elapsed time: 0 days 4 hours 11 minutes 47.4 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 16 13:38:52 2025.