Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417771/Gau-28751.inp" -scrdir="/scratch/webmo-13362/417771/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28752. 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 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- C3H9N (S)-ethylmethylamine -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 D2 0 H 4 B5 2 A4 1 D3 0 H 4 B6 2 A5 1 D4 0 C 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 H 8 B9 1 A8 2 D7 0 H 8 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.44992 B2 1.02048 B3 1.44638 B4 1.11357 B5 1.11388 B6 1.11406 B7 1.53442 B8 1.11477 B9 1.11451 B10 1.11387 B11 1.11582 B12 1.11606 A1 108.42421 A2 114.0641 A3 111.39058 A4 108.83463 A5 110.70457 A6 114.08886 A7 110.72314 A8 111.0644 A9 112.06196 A10 109.48034 A11 107.17896 D1 121.04543 D2 67.14734 D3 -174.26895 D4 -55.59957 D5 176.59447 D6 -171.0786 D7 -51.51051 D8 69.78058 D9 -59.21032 D10 56.14482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4499 estimate D2E/DX2 ! ! R2 R(1,8) 1.5344 estimate D2E/DX2 ! ! R3 R(1,12) 1.1158 estimate D2E/DX2 ! ! R4 R(1,13) 1.1161 estimate D2E/DX2 ! ! R5 R(2,3) 1.0205 estimate D2E/DX2 ! ! R6 R(2,4) 1.4464 estimate D2E/DX2 ! ! R7 R(4,5) 1.1136 estimate D2E/DX2 ! ! R8 R(4,6) 1.1139 estimate D2E/DX2 ! ! R9 R(4,7) 1.1141 estimate D2E/DX2 ! ! R10 R(8,9) 1.1148 estimate D2E/DX2 ! ! R11 R(8,10) 1.1145 estimate D2E/DX2 ! ! R12 R(8,11) 1.1139 estimate D2E/DX2 ! ! A1 A(2,1,8) 114.0889 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.4803 estimate D2E/DX2 ! ! A3 A(2,1,13) 107.179 estimate D2E/DX2 ! ! A4 A(8,1,12) 110.3398 estimate D2E/DX2 ! ! A5 A(8,1,13) 108.751 estimate D2E/DX2 ! ! A6 A(12,1,13) 106.6908 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.4242 estimate D2E/DX2 ! ! A8 A(1,2,4) 114.0641 estimate D2E/DX2 ! ! A9 A(3,2,4) 108.5352 estimate D2E/DX2 ! ! A10 A(2,4,5) 111.3906 estimate D2E/DX2 ! ! A11 A(2,4,6) 108.8346 estimate D2E/DX2 ! ! A12 A(2,4,7) 110.7046 estimate D2E/DX2 ! ! A13 A(5,4,6) 107.6911 estimate D2E/DX2 ! ! A14 A(5,4,7) 110.0104 estimate D2E/DX2 ! ! A15 A(6,4,7) 108.0955 estimate D2E/DX2 ! ! A16 A(1,8,9) 110.7231 estimate D2E/DX2 ! ! A17 A(1,8,10) 111.0644 estimate D2E/DX2 ! ! A18 A(1,8,11) 112.062 estimate D2E/DX2 ! ! A19 A(9,8,10) 107.6685 estimate D2E/DX2 ! ! A20 A(9,8,11) 106.8096 estimate D2E/DX2 ! ! A21 A(10,8,11) 108.3119 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 176.5945 estimate D2E/DX2 ! ! D2 D(8,1,2,4) -62.3601 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -59.2103 estimate D2E/DX2 ! ! D4 D(12,1,2,4) 61.8351 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 56.1448 estimate D2E/DX2 ! ! D6 D(13,1,2,4) 177.1903 estimate D2E/DX2 ! ! D7 D(2,1,8,9) -171.0786 estimate D2E/DX2 ! ! D8 D(2,1,8,10) -51.5105 estimate D2E/DX2 ! ! D9 D(2,1,8,11) 69.7806 estimate D2E/DX2 ! ! D10 D(12,1,8,9) 65.1884 estimate D2E/DX2 ! ! D11 D(12,1,8,10) -175.2436 estimate D2E/DX2 ! ! D12 D(12,1,8,11) -53.9525 estimate D2E/DX2 ! ! D13 D(13,1,8,9) -51.5116 estimate D2E/DX2 ! ! D14 D(13,1,8,10) 68.0565 estimate D2E/DX2 ! ! D15 D(13,1,8,11) -170.6524 estimate D2E/DX2 ! ! D16 D(1,2,4,5) 67.1473 estimate D2E/DX2 ! ! D17 D(1,2,4,6) -174.269 estimate D2E/DX2 ! ! D18 D(1,2,4,7) -55.5996 estimate D2E/DX2 ! ! D19 D(3,2,4,5) -171.8689 estimate D2E/DX2 ! ! D20 D(3,2,4,6) -53.2852 estimate D2E/DX2 ! ! D21 D(3,2,4,7) 65.3842 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 steps in this run= 64 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 1.449924 3 1 0 0.968175 0.000000 1.772447 4 6 0 -0.681093 1.131496 2.039695 5 1 0 -1.775636 1.097143 1.837623 6 1 0 -0.539649 1.100648 3.144126 7 1 0 -0.253692 2.088747 1.662709 8 6 0 -1.398323 -0.083211 -0.626280 9 1 0 -1.328526 -0.241037 -1.727614 10 1 0 -1.978734 -0.933248 -0.198858 11 1 0 -1.982501 0.852435 -0.471331 12 1 0 0.538481 0.903680 -0.372109 13 1 0 0.594012 -0.885479 -0.329635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449924 0.000000 3 H 2.019636 1.020482 0.000000 4 C 2.429924 1.446376 2.017868 0.000000 5 H 2.780911 2.122950 2.955751 1.113569 0.000000 6 H 3.374637 2.091164 2.316562 1.113878 1.798507 7 H 2.681758 2.114829 2.422368 1.114055 1.824879 8 C 1.534424 2.504566 3.370627 3.016183 2.757973 9 H 2.192653 3.452510 4.193251 4.061482 3.834260 10 H 2.196790 2.739493 3.666233 3.310311 2.882879 11 H 2.208870 2.889320 3.803639 2.841969 2.331082 12 H 1.115825 2.103902 2.366515 2.712206 3.205539 13 H 1.116057 2.074549 2.311454 3.362709 3.773994 6 7 8 9 10 6 H 0.000000 7 H 1.803526 0.000000 8 C 4.044107 3.356643 0.000000 9 H 5.114322 4.251758 1.114772 0.000000 10 H 4.169321 3.946347 1.114508 1.799728 0.000000 11 H 3.900635 3.011872 1.113870 1.789305 1.806354 12 H 3.683078 2.484433 2.188554 2.575555 3.121008 13 H 4.158955 3.678867 2.168186 2.462885 2.576511 11 12 13 11 H 0.000000 12 H 2.523454 0.000000 13 H 3.111084 1.790525 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627971 0.655623 0.225414 2 7 0 0.693809 0.566612 -0.363869 3 1 0 1.202190 1.424378 -0.146684 4 6 0 1.472499 -0.559807 0.101774 5 1 0 1.034047 -1.525153 -0.238674 6 1 0 2.499954 -0.486509 -0.322122 7 1 0 1.554961 -0.549306 1.212724 8 6 0 -1.537318 -0.538613 -0.092937 9 1 0 -2.580518 -0.341781 0.247221 10 1 0 -1.570551 -0.735707 -1.189376 11 1 0 -1.201387 -1.468646 0.419796 12 1 0 -0.535020 0.788897 1.329344 13 1 0 -1.103599 1.584328 -0.170651 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1985927 5.2059282 4.3158454 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5371087164 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.70D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5651140. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -174.474456080 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0108 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30918 -10.20519 -10.19979 -10.17736 -0.89735 Alpha occ. eigenvalues -- -0.73335 -0.66271 -0.57682 -0.48937 -0.45288 Alpha occ. eigenvalues -- -0.42705 -0.39943 -0.38040 -0.35525 -0.34806 Alpha occ. eigenvalues -- -0.33219 -0.21053 Alpha virt. eigenvalues -- 0.08084 0.11458 0.13673 0.15366 0.16130 Alpha virt. eigenvalues -- 0.17091 0.17337 0.19621 0.20198 0.21649 Alpha virt. eigenvalues -- 0.24265 0.28522 0.51390 0.53894 0.54804 Alpha virt. eigenvalues -- 0.56874 0.59644 0.62767 0.67028 0.68172 Alpha virt. eigenvalues -- 0.74575 0.80117 0.82828 0.84185 0.86554 Alpha virt. eigenvalues -- 0.88174 0.88905 0.90695 0.94390 0.95467 Alpha virt. eigenvalues -- 0.97407 0.97818 1.01500 1.08463 1.27986 Alpha virt. eigenvalues -- 1.36771 1.44263 1.51131 1.58335 1.70489 Alpha virt. eigenvalues -- 1.78531 1.88761 1.94323 1.95846 2.04080 Alpha virt. eigenvalues -- 2.04800 2.13302 2.16500 2.24570 2.28457 Alpha virt. eigenvalues -- 2.29818 2.36302 2.38267 2.49660 2.64623 Alpha virt. eigenvalues -- 2.69049 2.78116 3.89672 4.18432 4.25486 Alpha virt. eigenvalues -- 4.43162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860617 0.336124 -0.039171 -0.059824 -0.005932 0.005934 2 N 0.336124 6.832319 0.315246 0.328693 -0.039684 -0.033909 3 H -0.039171 0.315246 0.479133 -0.043509 0.006066 -0.004652 4 C -0.059824 0.328693 -0.043509 4.964440 0.382141 0.377442 5 H -0.005932 -0.039684 0.006066 0.382141 0.568762 -0.026017 6 H 0.005934 -0.033909 -0.004652 0.377442 -0.026017 0.577359 7 H -0.005732 -0.060792 -0.004232 0.355727 -0.044397 -0.038648 8 C 0.372325 -0.057043 0.006531 -0.005176 0.005887 0.000142 9 H -0.026487 0.003380 -0.000186 0.000073 -0.000123 -0.000003 10 H -0.032063 0.004254 -0.000069 -0.000582 -0.000298 -0.000065 11 H -0.033500 -0.002935 -0.000082 0.002958 0.000737 -0.000052 12 H 0.358044 -0.062721 -0.004389 -0.007286 -0.001520 -0.000300 13 H 0.379802 -0.041359 -0.003909 0.006477 0.000052 -0.000228 7 8 9 10 11 12 1 C -0.005732 0.372325 -0.026487 -0.032063 -0.033500 0.358044 2 N -0.060792 -0.057043 0.003380 0.004254 -0.002935 -0.062721 3 H -0.004232 0.006531 -0.000186 -0.000069 -0.000082 -0.004389 4 C 0.355727 -0.005176 0.000073 -0.000582 0.002958 -0.007286 5 H -0.044397 0.005887 -0.000123 -0.000298 0.000737 -0.001520 6 H -0.038648 0.000142 -0.000003 -0.000065 -0.000052 -0.000300 7 H 0.671127 -0.001969 0.000038 0.000385 0.000046 0.017062 8 C -0.001969 5.102302 0.365140 0.363994 0.376134 -0.052578 9 H 0.000038 0.365140 0.577487 -0.026876 -0.030552 0.001018 10 H 0.000385 0.363994 -0.026876 0.566775 -0.031420 0.006099 11 H 0.000046 0.376134 -0.030552 -0.031420 0.575470 -0.005877 12 H 0.017062 -0.052578 0.001018 0.006099 -0.005877 0.697189 13 H -0.000346 -0.032491 -0.004040 -0.004352 0.004740 -0.047075 13 1 C 0.379802 2 N -0.041359 3 H -0.003909 4 C 0.006477 5 H 0.000052 6 H -0.000228 7 H -0.000346 8 C -0.032491 9 H -0.004040 10 H -0.004352 11 H 0.004740 12 H -0.047075 13 H 0.610549 Mulliken charges: 1 1 C -0.110137 2 N -0.521572 3 H 0.293224 4 C -0.301574 5 H 0.154327 6 H 0.142997 7 H 0.111732 8 C -0.443196 9 H 0.141131 10 H 0.154217 11 H 0.144334 12 H 0.102336 13 H 0.132182 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.124381 2 N -0.228348 4 C 0.107482 8 C -0.003515 Electronic spatial extent (au): = 352.7562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1966 Y= 0.2780 Z= 0.8748 Tot= 0.9387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8116 YY= -25.7288 ZZ= -29.4712 XY= 0.5630 XZ= 0.6144 YZ= 0.7154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1923 YY= 1.2750 ZZ= -2.4673 XY= 0.5630 XZ= 0.6144 YZ= 0.7154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2082 YYY= 4.3222 ZZZ= 0.4018 XYY= 2.5748 XXY= 2.7666 XXZ= -0.7712 XZZ= -0.7759 YZZ= -0.6121 YYZ= -0.4796 XYZ= 0.8351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -291.0506 YYYY= -111.1251 ZZZZ= -61.0906 XXXY= 2.6512 XXXZ= -4.6279 YYYX= 4.1695 YYYZ= -1.0670 ZZZX= 2.2005 ZZZY= 1.4567 XXYY= -68.6409 XXZZ= -61.5945 YYZZ= -30.5737 XXYZ= 0.3594 YYXZ= -0.1108 ZZXY= 0.4775 N-N= 1.345371087164D+02 E-N=-6.728928268894D+02 KE= 1.726155154041D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011385949 -0.003935597 -0.010320221 2 7 -0.004151669 -0.013348825 0.007292250 3 1 -0.002807930 -0.001435565 -0.000586425 4 6 -0.000178885 0.007486277 0.009983506 5 1 0.012685035 0.001383027 0.001405234 6 1 -0.002663864 0.001237706 -0.011037309 7 1 -0.008377076 0.001447616 0.003282087 8 6 -0.008656141 0.000352433 -0.004683105 9 1 0.000752912 0.001936405 0.011760129 10 1 0.006839202 0.009059024 -0.003255973 11 1 0.005497252 -0.010117712 -0.001059603 12 1 -0.004731904 -0.003207270 -0.005526569 13 1 -0.005592882 0.009142481 0.002746001 ------------------------------------------------------------------- Cartesian Forces: Max 0.013348825 RMS 0.006685130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012764560 RMS 0.005164250 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00311 0.01031 0.01078 0.02979 0.04021 Eigenvalues --- 0.05350 0.05417 0.05515 0.07352 0.07732 Eigenvalues --- 0.09756 0.11267 0.13052 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21976 Eigenvalues --- 0.23466 0.29019 0.31967 0.31991 0.32100 Eigenvalues --- 0.32127 0.32174 0.32193 0.32194 0.32225 Eigenvalues --- 0.38255 0.38724 0.44261 RFO step: Lambda=-6.15213413D-03 EMin= 3.10581276D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04157673 RMS(Int)= 0.00089682 Iteration 2 RMS(Cart)= 0.00124169 RMS(Int)= 0.00032359 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00032359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73996 0.01034 0.00000 0.02660 0.02660 2.76656 R2 2.89964 -0.00524 0.00000 -0.01767 -0.01767 2.88197 R3 2.10860 -0.00304 0.00000 -0.00932 -0.00932 2.09929 R4 2.10904 -0.01104 0.00000 -0.03389 -0.03389 2.07516 R5 1.92843 -0.00285 0.00000 -0.00635 -0.00635 1.92208 R6 2.73325 0.00983 0.00000 0.02500 0.02500 2.75825 R7 2.10434 -0.01276 0.00000 -0.03887 -0.03887 2.06547 R8 2.10492 -0.01132 0.00000 -0.03449 -0.03449 2.07043 R9 2.10526 -0.00308 0.00000 -0.00939 -0.00939 2.09587 R10 2.10661 -0.01184 0.00000 -0.03621 -0.03621 2.07041 R11 2.10612 -0.01172 0.00000 -0.03579 -0.03579 2.07032 R12 2.10491 -0.01153 0.00000 -0.03514 -0.03514 2.06976 A1 1.99123 -0.00471 0.00000 -0.01942 -0.01935 1.97187 A2 1.91079 0.00730 0.00000 0.06360 0.06356 1.97435 A3 1.87063 0.00084 0.00000 0.00026 -0.00013 1.87050 A4 1.92579 -0.00361 0.00000 -0.02934 -0.02922 1.89658 A5 1.89806 0.00110 0.00000 -0.00920 -0.00942 1.88864 A6 1.86211 -0.00062 0.00000 -0.00501 -0.00572 1.85639 A7 1.89236 -0.00072 0.00000 -0.00522 -0.00521 1.88715 A8 1.99079 0.00217 0.00000 0.00799 0.00800 1.99879 A9 1.89430 -0.00088 0.00000 -0.00661 -0.00660 1.88770 A10 1.94413 -0.00295 0.00000 -0.02471 -0.02451 1.91963 A11 1.89952 0.00092 0.00000 0.00828 0.00742 1.90695 A12 1.93216 0.01194 0.00000 0.07599 0.07549 2.00765 A13 1.87956 -0.00087 0.00000 -0.01388 -0.01399 1.86557 A14 1.92004 -0.00601 0.00000 -0.04117 -0.04074 1.87930 A15 1.88662 -0.00336 0.00000 -0.00601 -0.00740 1.87922 A16 1.93248 -0.00183 0.00000 -0.00974 -0.00976 1.92272 A17 1.93844 -0.00171 0.00000 -0.01190 -0.01193 1.92651 A18 1.95585 0.00112 0.00000 0.00702 0.00704 1.96289 A19 1.87917 0.00177 0.00000 0.01002 0.00995 1.88912 A20 1.86418 0.00076 0.00000 0.00752 0.00754 1.87172 A21 1.89040 0.00006 0.00000 -0.00189 -0.00188 1.88852 D1 3.08216 -0.00041 0.00000 -0.06561 -0.06551 3.01664 D2 -1.08839 -0.00062 0.00000 -0.07257 -0.07248 -1.16087 D3 -1.03342 -0.00290 0.00000 -0.06880 -0.06907 -1.10249 D4 1.07923 -0.00312 0.00000 -0.07576 -0.07604 1.00319 D5 0.97991 0.00055 0.00000 -0.04214 -0.04196 0.93795 D6 3.09255 0.00033 0.00000 -0.04910 -0.04893 3.04363 D7 -2.98588 0.00161 0.00000 0.01597 0.01590 -2.96998 D8 -0.89903 0.00151 0.00000 0.01437 0.01435 -0.88468 D9 1.21790 0.00116 0.00000 0.00840 0.00836 1.22627 D10 1.13775 -0.00172 0.00000 -0.03077 -0.03071 1.10704 D11 -3.05858 -0.00182 0.00000 -0.03236 -0.03226 -3.09084 D12 -0.94165 -0.00218 0.00000 -0.03833 -0.03825 -0.97990 D13 -0.89905 0.00042 0.00000 -0.00271 -0.00277 -0.90182 D14 1.18781 0.00032 0.00000 -0.00431 -0.00432 1.18349 D15 -2.97845 -0.00003 0.00000 -0.01027 -0.01031 -2.98876 D16 1.17194 0.00077 0.00000 0.02979 0.02958 1.20153 D17 -3.04157 -0.00149 0.00000 0.00306 0.00257 -3.03899 D18 -0.97040 0.00208 0.00000 0.04606 0.04675 -0.92364 D19 -2.99968 0.00065 0.00000 0.02360 0.02339 -2.97629 D20 -0.93000 -0.00161 0.00000 -0.00313 -0.00362 -0.93362 D21 1.14117 0.00196 0.00000 0.03987 0.04056 1.18173 Item Value Threshold Converged? Maximum Force 0.012765 0.000450 NO RMS Force 0.005164 0.000300 NO Maximum Displacement 0.114193 0.001800 NO RMS Displacement 0.041756 0.001200 NO Predicted change in Energy=-3.260147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001961 0.007589 -0.015166 2 7 0 -0.027897 -0.011491 1.448479 3 1 0 0.931965 -0.060428 1.781355 4 6 0 -0.662012 1.153141 2.058380 5 1 0 -1.736226 1.141970 1.856911 6 1 0 -0.541622 1.101961 3.146167 7 1 0 -0.266390 2.133002 1.721596 8 6 0 -1.390881 -0.094847 -0.636658 9 1 0 -1.310145 -0.252079 -1.717920 10 1 0 -1.939618 -0.940285 -0.207253 11 1 0 -1.985637 0.812116 -0.484005 12 1 0 0.508409 0.902497 -0.430795 13 1 0 0.584529 -0.861970 -0.340395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463999 0.000000 3 H 2.025915 1.017122 0.000000 4 C 2.459176 1.459606 2.022438 0.000000 5 H 2.792698 2.101351 2.927578 1.093001 0.000000 6 H 3.388644 2.094238 2.320629 1.095625 1.758084 7 H 2.757471 2.174930 2.500152 1.109084 1.777884 8 C 1.525072 2.492483 3.353146 3.058097 2.804793 9 H 2.162902 3.424635 4.160375 4.081074 3.860613 10 H 2.165613 2.694213 3.602041 3.338833 2.939035 11 H 2.191357 2.871510 3.795470 2.886522 2.377162 12 H 1.110894 2.157468 2.449538 2.762010 3.213928 13 H 1.098125 2.073270 2.294560 3.371744 3.772245 6 7 8 9 10 6 H 0.000000 7 H 1.779944 0.000000 8 C 4.057506 3.433534 0.000000 9 H 5.107191 4.313735 1.095613 0.000000 10 H 4.167803 3.995653 1.095567 1.775382 0.000000 11 H 3.917568 3.092771 1.095272 1.763902 1.774717 12 H 3.733231 2.597546 2.155082 2.509358 3.072239 13 H 4.157085 3.734398 2.139741 2.420605 2.528869 11 12 13 11 H 0.000000 12 H 2.496251 0.000000 13 H 3.070658 1.768421 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647865 0.638745 0.249312 2 7 0 0.674777 0.564812 -0.373941 3 1 0 1.160806 1.439050 -0.189496 4 6 0 1.510800 -0.530659 0.107160 5 1 0 1.099557 -1.487684 -0.223949 6 1 0 2.509777 -0.443670 -0.334282 7 1 0 1.632457 -0.579361 1.208475 8 6 0 -1.539917 -0.546516 -0.104585 9 1 0 -2.564776 -0.362970 0.236505 10 1 0 -1.561443 -0.697309 -1.189511 11 1 0 -1.203801 -1.477831 0.363710 12 1 0 -0.604268 0.733171 1.355327 13 1 0 -1.129859 1.553506 -0.120517 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4209485 5.0966371 4.2816615 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4569785416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.71D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417771/Gau-28752.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999945 -0.007159 -0.000500 -0.007635 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5651140. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -174.477428687 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002870353 0.000146968 -0.002214475 2 7 -0.000710058 0.001460606 -0.000138962 3 1 0.000665853 -0.001218846 0.000300991 4 6 0.000537157 0.001402879 0.001341044 5 1 -0.001172055 0.000308179 -0.000670036 6 1 0.000494556 -0.000544423 -0.000222527 7 1 0.000007679 -0.001336226 -0.000908987 8 6 -0.002764509 -0.000904875 -0.000659562 9 1 0.000163558 0.000286097 -0.000236653 10 1 -0.000000802 -0.000032500 0.000160085 11 1 -0.000027287 0.000110359 0.000567021 12 1 -0.000647399 -0.000192399 0.001506683 13 1 0.000582953 0.000514181 0.001175377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002870353 RMS 0.001027192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002498155 RMS 0.000720754 Search for a local minimum. Step number 2 out of a maximum of 64 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= -2.97D-03 DEPred=-3.26D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.1878D-01 Trust test= 9.12D-01 RLast= 2.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.01005 0.01081 0.02981 0.04141 Eigenvalues --- 0.05361 0.05570 0.05602 0.06957 0.07747 Eigenvalues --- 0.09828 0.11299 0.13006 0.15900 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16965 0.21717 Eigenvalues --- 0.23620 0.29071 0.31271 0.31988 0.32083 Eigenvalues --- 0.32111 0.32153 0.32190 0.32197 0.33247 Eigenvalues --- 0.38300 0.38764 0.44357 RFO step: Lambda=-3.69735320D-04 EMin= 3.09829357D-03 Quartic linear search produced a step of -0.03134. Iteration 1 RMS(Cart)= 0.03855064 RMS(Int)= 0.00083345 Iteration 2 RMS(Cart)= 0.00093718 RMS(Int)= 0.00001960 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76656 -0.00030 -0.00083 0.00110 0.00027 2.76682 R2 2.88197 0.00250 0.00055 0.00709 0.00764 2.88961 R3 2.09929 -0.00102 0.00029 -0.00372 -0.00343 2.09586 R4 2.07516 -0.00044 0.00106 -0.00370 -0.00264 2.07252 R5 1.92208 0.00079 0.00020 0.00127 0.00147 1.92355 R6 2.75825 -0.00027 -0.00078 0.00107 0.00028 2.75854 R7 2.06547 0.00127 0.00122 0.00111 0.00233 2.06780 R8 2.07043 -0.00014 0.00108 -0.00283 -0.00174 2.06869 R9 2.09587 -0.00090 0.00029 -0.00336 -0.00307 2.09280 R10 2.07041 0.00020 0.00113 -0.00190 -0.00077 2.06964 R11 2.07032 0.00009 0.00112 -0.00223 -0.00110 2.06922 R12 2.06976 0.00018 0.00110 -0.00189 -0.00079 2.06897 A1 1.97187 -0.00108 0.00061 -0.00758 -0.00698 1.96489 A2 1.97435 -0.00067 -0.00199 -0.00653 -0.00852 1.96583 A3 1.87050 -0.00017 0.00000 -0.00284 -0.00280 1.86770 A4 1.89658 0.00105 0.00092 0.00425 0.00510 1.90167 A5 1.88864 0.00097 0.00030 0.00936 0.00964 1.89829 A6 1.85639 0.00001 0.00018 0.00474 0.00487 1.86126 A7 1.88715 0.00038 0.00016 0.00071 0.00088 1.88803 A8 1.99879 -0.00155 -0.00025 -0.00582 -0.00607 1.99272 A9 1.88770 0.00057 0.00021 0.00221 0.00241 1.89011 A10 1.91963 0.00050 0.00077 0.00129 0.00204 1.92167 A11 1.90695 -0.00055 -0.00023 -0.00143 -0.00164 1.90530 A12 2.00765 -0.00174 -0.00237 -0.00672 -0.00908 1.99856 A13 1.86557 0.00061 0.00044 0.00580 0.00624 1.87181 A14 1.87930 0.00020 0.00128 -0.00415 -0.00290 1.87640 A15 1.87922 0.00116 0.00023 0.00620 0.00647 1.88569 A16 1.92272 -0.00005 0.00031 -0.00000 0.00030 1.92302 A17 1.92651 -0.00005 0.00037 -0.00125 -0.00088 1.92563 A18 1.96289 -0.00045 -0.00022 -0.00310 -0.00332 1.95957 A19 1.88912 0.00023 -0.00031 0.00378 0.00347 1.89259 A20 1.87172 0.00028 -0.00024 0.00239 0.00216 1.87388 A21 1.88852 0.00007 0.00006 -0.00148 -0.00143 1.88709 D1 3.01664 -0.00042 0.00205 -0.05221 -0.05018 2.96646 D2 -1.16087 -0.00042 0.00227 -0.05267 -0.05041 -1.21128 D3 -1.10249 -0.00039 0.00216 -0.05776 -0.05557 -1.15806 D4 1.00319 -0.00040 0.00238 -0.05822 -0.05580 0.94739 D5 0.93795 -0.00086 0.00132 -0.05745 -0.05614 0.88181 D6 3.04363 -0.00087 0.00153 -0.05790 -0.05637 2.98725 D7 -2.96998 -0.00042 -0.00050 -0.04501 -0.04550 -3.01548 D8 -0.88468 -0.00019 -0.00045 -0.04112 -0.04157 -0.92625 D9 1.22627 -0.00044 -0.00026 -0.04600 -0.04626 1.18001 D10 1.10704 0.00043 0.00096 -0.03420 -0.03321 1.07383 D11 -3.09084 0.00066 0.00101 -0.03031 -0.02928 -3.12012 D12 -0.97990 0.00041 0.00120 -0.03519 -0.03397 -1.01387 D13 -0.90182 -0.00065 0.00009 -0.04693 -0.04687 -0.94869 D14 1.18349 -0.00042 0.00014 -0.04304 -0.04294 1.14055 D15 -2.98876 -0.00067 0.00032 -0.04792 -0.04763 -3.03638 D16 1.20153 -0.00030 -0.00093 0.00413 0.00321 1.20474 D17 -3.03899 0.00041 -0.00008 0.01106 0.01100 -3.02800 D18 -0.92364 0.00030 -0.00147 0.01341 0.01192 -0.91172 D19 -2.97629 -0.00041 -0.00073 0.00284 0.00212 -2.97416 D20 -0.93362 0.00030 0.00011 0.00978 0.00990 -0.92372 D21 1.18173 0.00019 -0.00127 0.01212 0.01082 1.19256 Item Value Threshold Converged? Maximum Force 0.002498 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.098039 0.001800 NO RMS Displacement 0.038507 0.001200 NO Predicted change in Energy=-1.948933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007856 0.012178 -0.012410 2 7 0 -0.048999 -0.016451 1.450872 3 1 0 0.905786 -0.099579 1.793796 4 6 0 -0.651487 1.167875 2.055246 5 1 0 -1.724823 1.193258 1.843930 6 1 0 -0.535915 1.114790 3.142534 7 1 0 -0.221323 2.128596 1.711088 8 6 0 -1.396196 -0.110941 -0.641337 9 1 0 -1.310774 -0.214300 -1.728304 10 1 0 -1.914634 -0.992165 -0.249351 11 1 0 -2.020252 0.766871 -0.444603 12 1 0 0.487358 0.922416 -0.407744 13 1 0 0.601629 -0.841374 -0.333023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464140 0.000000 3 H 2.027218 1.017901 0.000000 4 C 2.454608 1.459756 2.024821 0.000000 5 H 2.790864 2.103872 2.931560 1.094234 0.000000 6 H 3.383530 2.092490 2.317820 1.094702 1.762394 7 H 2.737744 2.167633 2.498395 1.107461 1.775673 8 C 1.529115 2.490222 3.350988 3.075958 2.825860 9 H 2.166374 3.426132 4.163110 4.081705 3.861802 10 H 2.168097 2.706173 3.595265 3.401835 3.032149 11 H 2.192279 2.844689 3.784556 2.878118 2.346586 12 H 1.109081 2.150256 2.462993 2.724617 3.168144 13 H 1.096729 2.070288 2.272912 3.363214 3.780374 6 7 8 9 10 6 H 0.000000 7 H 1.782080 0.000000 8 C 4.069420 3.453948 0.000000 9 H 5.108028 4.301800 1.095206 0.000000 10 H 4.224335 4.055832 1.094982 1.776801 0.000000 11 H 3.897673 3.120488 1.094854 1.764637 1.772988 12 H 3.699807 2.539005 2.161057 2.503853 3.075756 13 H 4.147298 3.698156 2.149394 2.448942 2.522166 11 12 13 11 H 0.000000 12 H 2.512700 0.000000 13 H 3.077850 1.769066 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640894 0.633082 0.262295 2 7 0 0.669710 0.553732 -0.385568 3 1 0 1.154080 1.435609 -0.231294 4 6 0 1.516832 -0.527081 0.109525 5 1 0 1.106124 -1.495302 -0.192492 6 1 0 2.510255 -0.440767 -0.342175 7 1 0 1.640845 -0.546344 1.209852 8 6 0 -1.551325 -0.537962 -0.109140 9 1 0 -2.558044 -0.375347 0.290298 10 1 0 -1.622031 -0.634527 -1.197562 11 1 0 -1.189397 -1.489229 0.294349 12 1 0 -0.567727 0.696239 1.367157 13 1 0 -1.109755 1.565312 -0.075242 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5201267 5.0576370 4.2814803 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4195424756 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.75D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417771/Gau-28752.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 -0.002952 -0.002686 0.000978 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5651140. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -174.477702795 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306013 0.000244263 -0.000550475 2 7 -0.000395679 0.000844772 0.000161426 3 1 -0.000082782 -0.000693861 0.000189591 4 6 0.000434595 0.000341195 0.000378333 5 1 -0.000451942 -0.000033361 -0.000052955 6 1 0.000077674 -0.000079754 0.000280481 7 1 0.000220185 -0.000167813 -0.000424753 8 6 -0.000043655 -0.000911053 -0.000227519 9 1 0.000005651 0.000148737 -0.000518545 10 1 -0.000032964 -0.000207380 0.000221538 11 1 -0.000006041 0.000370611 0.000311013 12 1 -0.000320934 0.000233003 0.000293962 13 1 0.000289880 -0.000089358 -0.000062097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911053 RMS 0.000348003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000700111 RMS 0.000257388 Search for a local minimum. Step number 3 out of a maximum of 64 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= -2.74D-04 DEPred=-1.95D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 8.4853D-01 5.5374D-01 Trust test= 1.41D+00 RLast= 1.85D-01 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00271 0.00549 0.01079 0.03001 0.04206 Eigenvalues --- 0.05379 0.05543 0.05616 0.07049 0.07745 Eigenvalues --- 0.10142 0.11296 0.13018 0.15857 0.15999 Eigenvalues --- 0.16000 0.16000 0.16148 0.16645 0.22134 Eigenvalues --- 0.23949 0.30031 0.31977 0.31998 0.32104 Eigenvalues --- 0.32148 0.32189 0.32196 0.32683 0.32920 Eigenvalues --- 0.38643 0.38872 0.44476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.57655464D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.35353 -1.35353 Iteration 1 RMS(Cart)= 0.05639893 RMS(Int)= 0.00144064 Iteration 2 RMS(Cart)= 0.00176770 RMS(Int)= 0.00002905 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00002903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76682 0.00053 0.00036 0.00326 0.00362 2.77044 R2 2.88961 0.00020 0.01034 -0.00721 0.00313 2.89274 R3 2.09586 -0.00006 -0.00464 0.00290 -0.00174 2.09412 R4 2.07252 0.00025 -0.00357 0.00303 -0.00054 2.07198 R5 1.92355 0.00004 0.00199 -0.00157 0.00043 1.92398 R6 2.75854 0.00001 0.00038 0.00061 0.00100 2.75954 R7 2.06780 0.00045 0.00315 -0.00112 0.00203 2.06984 R8 2.06869 0.00029 -0.00236 0.00231 -0.00005 2.06864 R9 2.09280 0.00007 -0.00415 0.00328 -0.00087 2.09193 R10 2.06964 0.00050 -0.00104 0.00248 0.00144 2.07108 R11 2.06922 0.00026 -0.00149 0.00144 -0.00005 2.06916 R12 2.06897 0.00036 -0.00107 0.00168 0.00061 2.06959 A1 1.96489 -0.00001 -0.00945 0.00591 -0.00354 1.96135 A2 1.96583 -0.00029 -0.01153 0.00560 -0.00593 1.95990 A3 1.86770 0.00015 -0.00379 0.00515 0.00141 1.86911 A4 1.90167 0.00025 0.00690 -0.00325 0.00354 1.90521 A5 1.89829 -0.00018 0.01305 -0.01222 0.00079 1.89908 A6 1.86126 0.00008 0.00660 -0.00221 0.00429 1.86555 A7 1.88803 0.00012 0.00119 0.00068 0.00187 1.88990 A8 1.99272 -0.00013 -0.00822 0.00556 -0.00266 1.99006 A9 1.89011 -0.00004 0.00327 -0.00368 -0.00041 1.88970 A10 1.92167 0.00011 0.00276 -0.00177 0.00097 1.92263 A11 1.90530 0.00005 -0.00222 0.00308 0.00085 1.90615 A12 1.99856 -0.00070 -0.01229 0.00326 -0.00906 1.98950 A13 1.87181 0.00004 0.00845 -0.00529 0.00315 1.87496 A14 1.87640 0.00022 -0.00393 0.00315 -0.00082 1.87558 A15 1.88569 0.00033 0.00875 -0.00307 0.00568 1.89137 A16 1.92302 0.00018 0.00041 0.00250 0.00291 1.92593 A17 1.92563 -0.00013 -0.00119 -0.00075 -0.00196 1.92367 A18 1.95957 -0.00047 -0.00450 -0.00317 -0.00768 1.95189 A19 1.89259 0.00012 0.00469 0.00079 0.00548 1.89807 A20 1.87388 0.00012 0.00292 -0.00107 0.00186 1.87573 A21 1.88709 0.00020 -0.00193 0.00179 -0.00018 1.88691 D1 2.96646 -0.00045 -0.06792 -0.02142 -0.08937 2.87709 D2 -1.21128 -0.00050 -0.06823 -0.02202 -0.09028 -1.30156 D3 -1.15806 -0.00036 -0.07521 -0.01680 -0.09198 -1.25003 D4 0.94739 -0.00041 -0.07553 -0.01740 -0.09289 0.85450 D5 0.88181 -0.00033 -0.07599 -0.01318 -0.08918 0.79263 D6 2.98725 -0.00037 -0.07631 -0.01378 -0.09009 2.89716 D7 -3.01548 -0.00021 -0.06159 0.01515 -0.04644 -3.06193 D8 -0.92625 -0.00003 -0.05626 0.01725 -0.03902 -0.96527 D9 1.18001 -0.00017 -0.06261 0.01688 -0.04572 1.13429 D10 1.07383 -0.00001 -0.04496 0.00606 -0.03886 1.03497 D11 -3.12012 0.00017 -0.03963 0.00816 -0.03144 3.13163 D12 -1.01387 0.00002 -0.04598 0.00778 -0.03814 -1.05200 D13 -0.94869 -0.00015 -0.06344 0.01714 -0.04634 -0.99503 D14 1.14055 0.00003 -0.05812 0.01924 -0.03892 1.10163 D15 -3.03638 -0.00011 -0.06446 0.01887 -0.04562 -3.08200 D16 1.20474 -0.00004 0.00435 0.00704 0.01141 1.21615 D17 -3.02800 0.00010 0.01489 0.00142 0.01631 -3.01169 D18 -0.91172 0.00009 0.01613 0.00197 0.01809 -0.89363 D19 -2.97416 0.00001 0.00287 0.00889 0.01177 -2.96239 D20 -0.92372 0.00014 0.01341 0.00327 0.01667 -0.90704 D21 1.19256 0.00013 0.01465 0.00381 0.01845 1.21101 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.154777 0.001800 NO RMS Displacement 0.056294 0.001200 NO Predicted change in Energy=-1.367815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023425 0.024393 -0.009673 2 7 0 -0.086875 -0.018993 1.454365 3 1 0 0.856445 -0.158937 1.810940 4 6 0 -0.630991 1.192286 2.061962 5 1 0 -1.701458 1.275163 1.845319 6 1 0 -0.520338 1.130890 3.149299 7 1 0 -0.148454 2.125990 1.714397 8 6 0 -1.400388 -0.140436 -0.657797 9 1 0 -1.305290 -0.184341 -1.748747 10 1 0 -1.875053 -1.063235 -0.308429 11 1 0 -2.065693 0.696120 -0.419139 12 1 0 0.444880 0.956890 -0.382715 13 1 0 0.619154 -0.804613 -0.329088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466054 0.000000 3 H 2.030373 1.018127 0.000000 4 C 2.454543 1.460285 2.025162 0.000000 5 H 2.796644 2.105841 2.932694 1.095310 0.000000 6 H 3.383839 2.093543 2.313091 1.094676 1.765283 7 H 2.721169 2.161564 2.498006 1.106999 1.775633 8 C 1.530771 2.490239 3.344891 3.124933 2.891393 9 H 2.170513 3.431006 4.164747 4.107467 3.899284 10 H 2.168114 2.719460 3.573593 3.500546 3.183846 11 H 2.188547 2.817290 3.774025 2.908679 2.365529 12 H 1.108161 2.147085 2.495311 2.681297 3.110017 13 H 1.096442 2.072771 2.247871 3.356723 3.799837 6 7 8 9 10 6 H 0.000000 7 H 1.785347 0.000000 8 C 4.109104 3.511599 0.000000 9 H 5.131943 4.320795 1.095967 0.000000 10 H 4.313389 4.152605 1.094953 1.780899 0.000000 11 H 3.912914 3.205045 1.095178 1.766715 1.773113 12 H 3.665657 2.473200 2.164442 2.496307 3.077096 13 H 4.140506 3.654242 2.151216 2.470558 2.507665 11 12 13 11 H 0.000000 12 H 2.524343 0.000000 13 H 3.077127 1.770916 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633181 0.615476 0.282825 2 7 0 0.660500 0.532926 -0.401931 3 1 0 1.134794 1.427766 -0.297577 4 6 0 1.539458 -0.513805 0.112092 5 1 0 1.143138 -1.501118 -0.148381 6 1 0 2.523560 -0.421026 -0.358279 7 1 0 1.674161 -0.489146 1.210589 8 6 0 -1.577146 -0.521756 -0.115788 9 1 0 -2.558974 -0.383412 0.351137 10 1 0 -1.704494 -0.544309 -1.203076 11 1 0 -1.196190 -1.497895 0.202708 12 1 0 -0.525025 0.628739 1.385616 13 1 0 -1.089254 1.570419 -0.003998 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8419558 4.9409746 4.2543763 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2045532201 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417771/Gau-28752.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999981 -0.004585 -0.004000 0.000247 Ang= -0.70 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5651140. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -174.477848851 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762545 -0.000325814 0.000651210 2 7 0.000280088 0.000392262 -0.000177552 3 1 -0.000362120 -0.000265086 -0.000098679 4 6 0.000080656 -0.000376403 -0.000826715 5 1 0.000002337 -0.000102205 0.000169619 6 1 -0.000112330 0.000143021 0.000173459 7 1 0.000093997 0.000326987 0.000249328 8 6 0.000819599 -0.000037672 0.000393987 9 1 -0.000098232 -0.000024049 -0.000034877 10 1 -0.000082280 -0.000011168 -0.000085935 11 1 -0.000262944 0.000161976 0.000029050 12 1 0.000092296 0.000153622 -0.000174485 13 1 0.000311479 -0.000035471 -0.000268410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826715 RMS 0.000315491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513675 RMS 0.000180796 Search for a local minimum. Step number 4 out of a maximum of 64 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 4 DE= -1.46D-04 DEPred=-1.37D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 9.3127D-01 7.7421D-01 Trust test= 1.07D+00 RLast= 2.58D-01 DXMaxT set to 7.74D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.00521 0.01084 0.03032 0.04226 Eigenvalues --- 0.05444 0.05570 0.05629 0.07154 0.07801 Eigenvalues --- 0.10160 0.11277 0.12988 0.15960 0.16000 Eigenvalues --- 0.16000 0.16009 0.16152 0.17161 0.22134 Eigenvalues --- 0.23851 0.30267 0.31983 0.32032 0.32104 Eigenvalues --- 0.32161 0.32191 0.32197 0.32583 0.33566 Eigenvalues --- 0.38677 0.38871 0.44638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.54606411D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04354 0.10638 -0.14992 Iteration 1 RMS(Cart)= 0.00822360 RMS(Int)= 0.00003621 Iteration 2 RMS(Cart)= 0.00003937 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77044 -0.00051 0.00020 -0.00125 -0.00105 2.76939 R2 2.89274 -0.00048 0.00128 -0.00229 -0.00101 2.89173 R3 2.09412 0.00023 -0.00059 0.00100 0.00041 2.09453 R4 2.07198 0.00029 -0.00042 0.00111 0.00069 2.07267 R5 1.92398 -0.00033 0.00024 -0.00086 -0.00062 1.92336 R6 2.75954 -0.00013 0.00009 -0.00033 -0.00024 2.75930 R7 2.06984 -0.00004 0.00044 -0.00034 0.00010 2.06993 R8 2.06864 0.00015 -0.00026 0.00062 0.00036 2.06900 R9 2.09193 0.00024 -0.00050 0.00100 0.00051 2.09243 R10 2.07108 0.00003 -0.00005 0.00018 0.00012 2.07120 R11 2.06916 0.00002 -0.00017 0.00016 -0.00001 2.06916 R12 2.06959 0.00029 -0.00009 0.00094 0.00085 2.07044 A1 1.96135 -0.00032 -0.00120 -0.00051 -0.00171 1.95964 A2 1.95990 0.00011 -0.00154 0.00092 -0.00062 1.95929 A3 1.86911 0.00022 -0.00036 0.00262 0.00227 1.87138 A4 1.90521 0.00006 0.00092 -0.00103 -0.00014 1.90507 A5 1.89908 0.00008 0.00148 -0.00018 0.00129 1.90037 A6 1.86555 -0.00014 0.00092 -0.00185 -0.00095 1.86459 A7 1.88990 0.00010 0.00021 0.00177 0.00198 1.89188 A8 1.99006 -0.00025 -0.00103 0.00018 -0.00085 1.98921 A9 1.88970 0.00019 0.00034 0.00230 0.00265 1.89234 A10 1.92263 -0.00009 0.00035 -0.00064 -0.00030 1.92233 A11 1.90615 0.00014 -0.00021 0.00052 0.00031 1.90646 A12 1.98950 0.00040 -0.00176 0.00358 0.00182 1.99131 A13 1.87496 -0.00019 0.00107 -0.00256 -0.00149 1.87348 A14 1.87558 -0.00000 -0.00047 0.00116 0.00068 1.87626 A15 1.89137 -0.00030 0.00122 -0.00244 -0.00123 1.89014 A16 1.92593 0.00010 0.00017 0.00058 0.00075 1.92669 A17 1.92367 0.00011 -0.00022 0.00065 0.00042 1.92410 A18 1.95189 0.00011 -0.00083 0.00097 0.00013 1.95202 A19 1.89807 -0.00012 0.00076 -0.00115 -0.00040 1.89767 A20 1.87573 -0.00010 0.00040 -0.00066 -0.00025 1.87548 A21 1.88691 -0.00011 -0.00022 -0.00049 -0.00072 1.88620 D1 2.87709 -0.00008 -0.01141 -0.00239 -0.01381 2.86328 D2 -1.30156 0.00006 -0.01149 0.00192 -0.00957 -1.31113 D3 -1.25003 -0.00017 -0.01234 -0.00344 -0.01577 -1.26580 D4 0.85450 -0.00002 -0.01241 0.00087 -0.01153 0.84297 D5 0.79263 -0.00014 -0.01230 -0.00356 -0.01586 0.77677 D6 2.89716 0.00000 -0.01237 0.00075 -0.01163 2.88554 D7 -3.06193 -0.00006 -0.00884 -0.00034 -0.00918 -3.07111 D8 -0.96527 -0.00008 -0.00793 -0.00099 -0.00892 -0.97419 D9 1.13429 -0.00007 -0.00893 -0.00053 -0.00945 1.12483 D10 1.03497 -0.00002 -0.00667 -0.00039 -0.00706 1.02791 D11 3.13163 -0.00004 -0.00576 -0.00105 -0.00680 3.12483 D12 -1.05200 -0.00003 -0.00675 -0.00059 -0.00733 -1.05933 D13 -0.99503 0.00008 -0.00904 0.00249 -0.00656 -1.00160 D14 1.10163 0.00006 -0.00813 0.00184 -0.00630 1.09532 D15 -3.08200 0.00006 -0.00913 0.00230 -0.00683 -3.08884 D16 1.21615 0.00006 0.00098 -0.00262 -0.00164 1.21451 D17 -3.01169 -0.00014 0.00236 -0.00579 -0.00344 -3.01513 D18 -0.89363 -0.00015 0.00257 -0.00613 -0.00356 -0.89719 D19 -2.96239 0.00016 0.00083 0.00139 0.00223 -2.96016 D20 -0.90704 -0.00004 0.00221 -0.00178 0.00043 -0.90662 D21 1.21101 -0.00005 0.00243 -0.00212 0.00031 1.21132 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.020584 0.001800 NO RMS Displacement 0.008224 0.001200 NO Predicted change in Energy=-7.655673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024619 0.025271 -0.009373 2 7 0 -0.090627 -0.018797 1.453974 3 1 0 0.849631 -0.168909 1.813552 4 6 0 -0.628161 1.195822 2.060456 5 1 0 -1.697347 1.286056 1.840191 6 1 0 -0.523294 1.132531 3.148450 7 1 0 -0.137748 2.127467 1.717568 8 6 0 -1.400441 -0.143983 -0.657516 9 1 0 -1.306785 -0.178166 -1.749005 10 1 0 -1.868638 -1.072839 -0.315561 11 1 0 -2.072007 0.685880 -0.411084 12 1 0 0.439699 0.960690 -0.380720 13 1 0 0.622852 -0.799847 -0.330235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465498 0.000000 3 H 2.031028 1.017798 0.000000 4 C 2.453292 1.460158 2.026653 0.000000 5 H 2.794367 2.105553 2.933382 1.095362 0.000000 6 H 3.383274 2.093801 2.315301 1.094867 1.764514 7 H 2.722931 2.162903 2.501494 1.107267 1.776334 8 C 1.530237 2.487907 3.342099 3.127118 2.893390 9 H 2.170635 3.429798 4.164375 4.106137 3.895999 10 H 2.167949 2.720953 3.569201 3.511561 3.200155 11 H 2.188509 2.810850 3.770362 2.907446 2.359835 12 H 1.108377 2.146332 2.501772 2.674874 3.099238 13 H 1.096809 2.074245 2.246182 3.356059 3.800666 6 7 8 9 10 6 H 0.000000 7 H 1.784928 0.000000 8 C 4.109045 3.520640 0.000000 9 H 5.129994 4.324317 1.096032 0.000000 10 H 4.321224 4.167920 1.094950 1.780696 0.000000 11 H 3.907466 3.217249 1.095628 1.766966 1.773013 12 H 3.662229 2.469337 2.164032 2.493873 3.076996 13 H 4.141133 3.652557 2.151973 2.474448 2.506444 11 12 13 11 H 0.000000 12 H 2.526877 0.000000 13 H 3.078341 1.770758 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632340 0.613616 0.285345 2 7 0 0.658559 0.531028 -0.403453 3 1 0 1.130917 1.427629 -0.309114 4 6 0 1.540705 -0.511849 0.112578 5 1 0 1.144060 -1.500899 -0.140937 6 1 0 2.522447 -0.422043 -0.363710 7 1 0 1.682786 -0.481400 1.210269 8 6 0 -1.577987 -0.520300 -0.116663 9 1 0 -2.556123 -0.388945 0.360080 10 1 0 -1.715072 -0.532124 -1.202934 11 1 0 -1.192743 -1.499684 0.187957 12 1 0 -0.520203 0.619904 1.388017 13 1 0 -1.088250 1.571555 0.006978 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8696014 4.9358637 4.2566878 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2179678344 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417771/Gau-28752.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000687 -0.000628 -0.000156 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5651140. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -174.477857647 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473544 -0.000106769 0.000406538 2 7 0.000155488 0.000380098 -0.000081323 3 1 -0.000174657 -0.000051870 -0.000006062 4 6 0.000080409 -0.000394400 -0.000311867 5 1 0.000061429 -0.000029995 0.000068419 6 1 -0.000065559 0.000084409 0.000089432 7 1 0.000051440 0.000080881 0.000103387 8 6 0.000382194 0.000000052 0.000090877 9 1 -0.000080066 -0.000017930 -0.000029908 10 1 -0.000066417 -0.000001814 -0.000045865 11 1 -0.000031079 -0.000018244 -0.000031993 12 1 0.000093870 0.000036862 -0.000143364 13 1 0.000066492 0.000038722 -0.000108272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473544 RMS 0.000170708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283036 RMS 0.000081147 Search for a local minimum. Step number 5 out of a maximum of 64 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 4 5 DE= -8.80D-06 DEPred=-7.66D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 1.3021D+00 1.2194D-01 Trust test= 1.15D+00 RLast= 4.06D-02 DXMaxT set to 7.74D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00476 0.01054 0.02817 0.04450 Eigenvalues --- 0.05441 0.05491 0.05595 0.07087 0.07761 Eigenvalues --- 0.10115 0.11383 0.12981 0.15454 0.15984 Eigenvalues --- 0.16000 0.16002 0.16150 0.16843 0.22563 Eigenvalues --- 0.25914 0.29891 0.31814 0.32014 0.32104 Eigenvalues --- 0.32150 0.32187 0.32320 0.32586 0.33025 Eigenvalues --- 0.38426 0.39887 0.44303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.16247850D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81851 -0.77922 -0.16415 0.12486 Iteration 1 RMS(Cart)= 0.00515311 RMS(Int)= 0.00001431 Iteration 2 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76939 -0.00015 -0.00075 -0.00004 -0.00079 2.76860 R2 2.89173 -0.00017 -0.00166 0.00097 -0.00069 2.89104 R3 2.09453 0.00012 0.00069 -0.00022 0.00048 2.09501 R4 2.07267 0.00004 0.00088 -0.00065 0.00023 2.07290 R5 1.92336 -0.00016 -0.00068 0.00011 -0.00056 1.92280 R6 2.75930 -0.00028 -0.00019 -0.00097 -0.00116 2.75814 R7 2.06993 -0.00008 -0.00013 -0.00006 -0.00019 2.06974 R8 2.06900 0.00008 0.00051 -0.00013 0.00038 2.06938 R9 2.09243 0.00006 0.00076 -0.00053 0.00023 2.09266 R10 2.07120 0.00002 0.00025 -0.00013 0.00013 2.07133 R11 2.06916 0.00002 0.00013 -0.00007 0.00006 2.06921 R12 2.07044 -0.00000 0.00082 -0.00068 0.00014 2.07057 A1 1.95964 0.00010 -0.00067 0.00117 0.00050 1.96013 A2 1.95929 0.00003 0.00033 0.00031 0.00064 1.95992 A3 1.87138 0.00002 0.00227 -0.00156 0.00070 1.87208 A4 1.90507 -0.00004 -0.00061 0.00071 0.00012 1.90519 A5 1.90037 -0.00006 -0.00012 -0.00015 -0.00026 1.90010 A6 1.86459 -0.00005 -0.00122 -0.00063 -0.00184 1.86276 A7 1.89188 0.00003 0.00159 0.00046 0.00204 1.89392 A8 1.98921 0.00014 -0.00004 0.00096 0.00091 1.99012 A9 1.89234 -0.00005 0.00185 -0.00056 0.00128 1.89363 A10 1.92233 -0.00002 -0.00046 0.00039 -0.00007 1.92226 A11 1.90646 0.00012 0.00049 0.00034 0.00083 1.90730 A12 1.99131 0.00009 0.00226 -0.00138 0.00088 1.99220 A13 1.87348 -0.00009 -0.00187 0.00070 -0.00117 1.87230 A14 1.87626 0.00001 0.00089 -0.00035 0.00055 1.87681 A15 1.89014 -0.00012 -0.00159 0.00041 -0.00118 1.88896 A16 1.92669 0.00009 0.00069 0.00032 0.00101 1.92770 A17 1.92410 0.00008 0.00038 0.00048 0.00086 1.92496 A18 1.95202 0.00003 0.00022 -0.00005 0.00017 1.95218 A19 1.89767 -0.00009 -0.00054 -0.00020 -0.00074 1.89693 A20 1.87548 -0.00007 -0.00040 -0.00022 -0.00062 1.87486 A21 1.88620 -0.00006 -0.00042 -0.00036 -0.00077 1.88542 D1 2.86328 -0.00006 -0.00855 -0.00130 -0.00985 2.85344 D2 -1.31113 -0.00002 -0.00509 -0.00106 -0.00614 -1.31728 D3 -1.26580 -0.00002 -0.00958 0.00076 -0.00883 -1.27463 D4 0.84297 0.00003 -0.00612 0.00100 -0.00513 0.83784 D5 0.77677 -0.00006 -0.00948 -0.00079 -0.01027 0.76650 D6 2.88554 -0.00001 -0.00602 -0.00055 -0.00657 2.87897 D7 -3.07111 0.00001 -0.00366 0.00116 -0.00250 -3.07361 D8 -0.97419 0.00002 -0.00365 0.00142 -0.00222 -0.97641 D9 1.12483 0.00002 -0.00376 0.00125 -0.00251 1.12232 D10 1.02791 -0.00006 -0.00316 -0.00061 -0.00377 1.02414 D11 3.12483 -0.00006 -0.00314 -0.00034 -0.00349 3.12134 D12 -1.05933 -0.00006 -0.00326 -0.00051 -0.00378 -1.06311 D13 -1.00160 0.00005 -0.00134 -0.00016 -0.00150 -1.00309 D14 1.09532 0.00005 -0.00133 0.00010 -0.00122 1.09411 D15 -3.08884 0.00005 -0.00144 -0.00007 -0.00150 -3.09034 D16 1.21451 -0.00003 -0.00129 -0.00316 -0.00445 1.21006 D17 -3.01513 -0.00008 -0.00355 -0.00188 -0.00542 -3.02055 D18 -0.89719 -0.00009 -0.00369 -0.00204 -0.00573 -0.90292 D19 -2.96016 0.00006 0.00202 -0.00235 -0.00033 -2.96049 D20 -0.90662 0.00001 -0.00023 -0.00107 -0.00130 -0.90791 D21 1.21132 -0.00000 -0.00037 -0.00123 -0.00160 1.20972 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.015568 0.001800 NO RMS Displacement 0.005153 0.001200 NO Predicted change in Energy=-2.045119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026169 0.026779 -0.009421 2 7 0 -0.092291 -0.017237 1.453503 3 1 0 0.845970 -0.173633 1.814770 4 6 0 -0.625834 1.197859 2.061070 5 1 0 -1.693729 1.293700 1.837440 6 1 0 -0.526202 1.131646 3.149583 7 1 0 -0.129510 2.128550 1.723748 8 6 0 -1.400683 -0.146828 -0.658329 9 1 0 -1.307545 -0.178397 -1.750007 10 1 0 -1.865988 -1.078083 -0.318861 11 1 0 -2.076011 0.679643 -0.410468 12 1 0 0.436220 0.963138 -0.381561 13 1 0 0.624285 -0.795961 -0.330769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465079 0.000000 3 H 2.031862 1.017501 0.000000 4 C 2.453153 1.459543 2.026786 0.000000 5 H 2.792264 2.104891 2.933198 1.095260 0.000000 6 H 3.383796 2.094016 2.316967 1.095067 1.763832 7 H 2.726168 2.163058 2.501978 1.107389 1.776705 8 C 1.529872 2.487673 3.341315 3.131087 2.896526 9 H 2.171096 3.430057 4.164767 4.108908 3.896920 10 H 2.168273 2.722621 3.567229 3.518802 3.210088 11 H 2.188360 2.809835 3.770641 2.912055 2.361418 12 H 1.108629 2.146606 2.506793 2.673855 3.093529 13 H 1.096930 2.074492 2.244944 3.355445 3.800131 6 7 8 9 10 6 H 0.000000 7 H 1.784429 0.000000 8 C 4.110889 3.530937 0.000000 9 H 5.131540 4.333214 1.096099 0.000000 10 H 4.325279 4.179725 1.094981 1.780302 0.000000 11 H 3.908988 3.231575 1.095700 1.766674 1.772598 12 H 3.663828 2.471955 2.163986 2.493283 3.077446 13 H 4.141515 3.652671 2.151548 2.475396 2.506231 11 12 13 11 H 0.000000 12 H 2.528341 0.000000 13 H 3.078206 1.769851 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631784 0.611957 0.286415 2 7 0 0.657854 0.529154 -0.403826 3 1 0 1.129084 1.426753 -0.316840 4 6 0 1.542678 -0.510324 0.112737 5 1 0 1.145042 -1.500673 -0.133612 6 1 0 2.522063 -0.423971 -0.369466 7 1 0 1.692098 -0.474165 1.209403 8 6 0 -1.579964 -0.518877 -0.116918 9 1 0 -2.556806 -0.389081 0.363047 10 1 0 -1.720934 -0.527135 -1.202755 11 1 0 -1.195121 -1.500098 0.182512 12 1 0 -0.519034 0.616292 1.389288 13 1 0 -1.086955 1.571466 0.011797 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9066438 4.9261877 4.2540433 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2124251368 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417771/Gau-28752.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000387 0.000011 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=5651140. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -174.477860165 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006586 -0.000063255 0.000092988 2 7 -0.000025464 0.000138262 -0.000028776 3 1 0.000016652 0.000003981 -0.000040883 4 6 0.000039683 -0.000133380 0.000026277 5 1 -0.000001032 0.000033470 -0.000033967 6 1 -0.000011522 -0.000010442 -0.000009063 7 1 -0.000007458 0.000004113 -0.000003367 8 6 -0.000015434 0.000026461 -0.000003114 9 1 0.000026466 0.000004595 0.000002961 10 1 0.000008513 -0.000003420 0.000012753 11 1 0.000009450 -0.000005530 -0.000006840 12 1 -0.000020288 0.000002650 -0.000008478 13 1 -0.000012982 0.000002494 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138262 RMS 0.000039466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103509 RMS 0.000025949 Search for a local minimum. Step number 6 out of a maximum of 64 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 4 5 6 DE= -2.52D-06 DEPred=-2.05D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 1.3021D+00 7.1024D-02 Trust test= 1.23D+00 RLast= 2.37D-02 DXMaxT set to 7.74D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00470 0.00924 0.02703 0.04439 Eigenvalues --- 0.05374 0.05456 0.05590 0.07162 0.07864 Eigenvalues --- 0.10080 0.11464 0.13006 0.15384 0.15988 Eigenvalues --- 0.16000 0.16057 0.16275 0.16819 0.22569 Eigenvalues --- 0.25779 0.29332 0.31615 0.32018 0.32104 Eigenvalues --- 0.32150 0.32200 0.32230 0.32604 0.32919 Eigenvalues --- 0.38095 0.39998 0.44459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.64454690D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24668 -0.20791 -0.06064 0.00951 0.01236 Iteration 1 RMS(Cart)= 0.00093409 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76860 -0.00009 -0.00032 -0.00005 -0.00037 2.76823 R2 2.89104 -0.00003 -0.00037 0.00016 -0.00021 2.89082 R3 2.09501 -0.00000 0.00021 -0.00016 0.00005 2.09506 R4 2.07290 -0.00001 0.00013 -0.00011 0.00002 2.07292 R5 1.92280 0.00000 -0.00019 0.00013 -0.00006 1.92274 R6 2.75814 -0.00010 -0.00032 -0.00006 -0.00038 2.75776 R7 2.06974 0.00001 -0.00012 0.00013 0.00002 2.06976 R8 2.06938 -0.00001 0.00013 -0.00012 0.00001 2.06939 R9 2.09266 0.00000 0.00013 -0.00009 0.00005 2.09271 R10 2.07133 -0.00000 0.00001 -0.00001 0.00001 2.07133 R11 2.06921 0.00000 0.00003 -0.00000 0.00003 2.06924 R12 2.07057 -0.00001 0.00006 -0.00006 -0.00000 2.07057 A1 1.96013 0.00003 0.00022 -0.00005 0.00017 1.96031 A2 1.95992 0.00000 0.00037 -0.00023 0.00014 1.96006 A3 1.87208 -0.00001 0.00027 -0.00016 0.00010 1.87219 A4 1.90519 -0.00003 -0.00012 -0.00014 -0.00026 1.90493 A5 1.90010 -0.00001 -0.00015 0.00009 -0.00006 1.90004 A6 1.86276 0.00001 -0.00064 0.00054 -0.00010 1.86265 A7 1.89392 -0.00004 0.00053 -0.00055 -0.00003 1.89390 A8 1.99012 0.00007 0.00033 0.00011 0.00043 1.99056 A9 1.89363 -0.00000 0.00040 -0.00009 0.00031 1.89394 A10 1.92226 0.00001 -0.00007 0.00011 0.00004 1.92230 A11 1.90730 -0.00000 0.00022 -0.00011 0.00011 1.90741 A12 1.99220 -0.00000 0.00060 -0.00047 0.00013 1.99232 A13 1.87230 0.00001 -0.00049 0.00049 -0.00001 1.87229 A14 1.87681 -0.00003 0.00021 -0.00043 -0.00022 1.87659 A15 1.88896 0.00001 -0.00054 0.00048 -0.00006 1.88890 A16 1.92770 -0.00004 0.00021 -0.00041 -0.00020 1.92750 A17 1.92496 -0.00001 0.00028 -0.00028 0.00000 1.92496 A18 1.95218 0.00001 0.00026 -0.00010 0.00015 1.95234 A19 1.89693 0.00002 -0.00036 0.00038 0.00002 1.89695 A20 1.87486 0.00001 -0.00023 0.00023 -0.00000 1.87485 A21 1.88542 0.00001 -0.00020 0.00023 0.00003 1.88545 D1 2.85344 -0.00000 -0.00039 0.00022 -0.00017 2.85326 D2 -1.31728 0.00002 0.00071 -0.00022 0.00049 -1.31679 D3 -1.27463 -0.00001 -0.00009 -0.00019 -0.00028 -1.27491 D4 0.83784 0.00000 0.00101 -0.00062 0.00038 0.83823 D5 0.76650 -0.00000 -0.00050 0.00024 -0.00026 0.76623 D6 2.87897 0.00001 0.00060 -0.00020 0.00040 2.87937 D7 -3.07361 0.00000 0.00060 0.00004 0.00064 -3.07297 D8 -0.97641 -0.00000 0.00047 0.00006 0.00054 -0.97588 D9 1.12232 0.00001 0.00059 0.00009 0.00068 1.12301 D10 1.02414 -0.00000 0.00006 0.00047 0.00053 1.02467 D11 3.12134 -0.00001 -0.00008 0.00050 0.00043 3.12177 D12 -1.06311 0.00000 0.00004 0.00053 0.00057 -1.06254 D13 -1.00309 0.00001 0.00097 -0.00014 0.00083 -1.00226 D14 1.09411 0.00000 0.00084 -0.00011 0.00073 1.09484 D15 -3.09034 0.00001 0.00095 -0.00008 0.00087 -3.08947 D16 1.21006 -0.00003 -0.00145 -0.00086 -0.00231 1.20775 D17 -3.02055 -0.00001 -0.00196 -0.00027 -0.00223 -3.02278 D18 -0.90292 -0.00000 -0.00209 -0.00005 -0.00215 -0.90506 D19 -2.96049 -0.00003 -0.00028 -0.00156 -0.00184 -2.96233 D20 -0.90791 -0.00002 -0.00079 -0.00097 -0.00176 -0.90967 D21 1.20972 -0.00001 -0.00092 -0.00075 -0.00167 1.20805 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003201 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-1.817479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026254 0.026872 -0.009493 2 7 0 -0.091874 -0.016798 1.453267 3 1 0 0.846473 -0.173225 1.814214 4 6 0 -0.625730 1.197746 2.061180 5 1 0 -1.693272 1.294275 1.836125 6 1 0 -0.527670 1.130563 3.149784 7 1 0 -0.128730 2.128679 1.725442 8 6 0 -1.400765 -0.146922 -0.658088 9 1 0 -1.307519 -0.179347 -1.749736 10 1 0 -1.866213 -1.077867 -0.317921 11 1 0 -2.075990 0.679846 -0.410940 12 1 0 0.435860 0.963186 -0.382166 13 1 0 0.624198 -0.795832 -0.330972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464883 0.000000 3 H 2.031650 1.017471 0.000000 4 C 2.453163 1.459341 2.026803 0.000000 5 H 2.791338 2.104749 2.933315 1.095269 0.000000 6 H 3.383872 2.093926 2.317732 1.095074 1.763839 7 H 2.727287 2.162986 2.501531 1.107414 1.776590 8 C 1.529759 2.487559 3.341115 3.131012 2.895464 9 H 2.170854 3.429787 4.164307 4.109051 3.895993 10 H 2.168185 2.722362 3.566938 3.518144 3.208876 11 H 2.188367 2.810212 3.770919 2.912534 2.360783 12 H 1.108656 2.146552 2.506814 2.674310 3.092513 13 H 1.096940 2.074406 2.244743 3.355453 3.799411 6 7 8 9 10 6 H 0.000000 7 H 1.784416 0.000000 8 C 4.110250 3.532371 0.000000 9 H 5.131211 4.335134 1.096102 0.000000 10 H 4.323638 4.180445 1.094995 1.780329 0.000000 11 H 3.908861 3.233429 1.095699 1.766674 1.772629 12 H 3.664843 2.473691 2.163716 2.492990 3.077266 13 H 4.141674 3.653560 2.151410 2.474767 2.506364 11 12 13 11 H 0.000000 12 H 2.527944 0.000000 13 H 3.078154 1.769812 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631829 0.611948 0.286211 2 7 0 0.657845 0.529121 -0.403544 3 1 0 1.128828 1.426841 -0.316812 4 6 0 1.542715 -0.510214 0.112658 5 1 0 1.144077 -1.500603 -0.131948 6 1 0 2.521446 -0.425062 -0.371099 7 1 0 1.693883 -0.473165 1.209080 8 6 0 -1.579860 -0.518946 -0.116876 9 1 0 -2.556929 -0.388445 0.362442 10 1 0 -1.720196 -0.527930 -1.202804 11 1 0 -1.195534 -1.500076 0.183514 12 1 0 -0.519554 0.616520 1.389158 13 1 0 -1.087096 1.571345 0.011319 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9093559 4.9265358 4.2541490 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2187893412 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417771/Gau-28752.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 -0.000012 -0.000005 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=5651140. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -174.477860415 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036693 0.000002036 0.000005802 2 7 -0.000012804 0.000012301 0.000017255 3 1 0.000023752 0.000011297 -0.000007007 4 6 0.000018061 -0.000025820 0.000037239 5 1 0.000000667 0.000014525 -0.000024001 6 1 -0.000005507 -0.000014134 -0.000012446 7 1 -0.000004534 -0.000000117 -0.000007919 8 6 -0.000063911 -0.000005113 -0.000034191 9 1 0.000010321 0.000004361 0.000002319 10 1 0.000006495 0.000002100 0.000005914 11 1 0.000011501 -0.000005726 -0.000002299 12 1 -0.000005999 0.000001438 0.000003683 13 1 -0.000014734 0.000002851 0.000015651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063911 RMS 0.000017944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044908 RMS 0.000011420 Search for a local minimum. Step number 7 out of a maximum of 64 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 4 5 6 7 DE= -2.49D-07 DEPred=-1.82D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 5.46D-03 DXMaxT set to 7.74D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00436 0.00602 0.02838 0.04498 Eigenvalues --- 0.05431 0.05516 0.05597 0.07094 0.07845 Eigenvalues --- 0.10195 0.11572 0.12970 0.15734 0.15989 Eigenvalues --- 0.16000 0.16082 0.16126 0.16861 0.22796 Eigenvalues --- 0.25222 0.31342 0.31844 0.32083 0.32110 Eigenvalues --- 0.32150 0.32167 0.32428 0.32833 0.33992 Eigenvalues --- 0.37366 0.40359 0.44618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.29375516D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.91002 -0.88466 -0.10821 0.08112 0.01929 RFO-DIIS coefs: -0.01756 Iteration 1 RMS(Cart)= 0.00075953 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76823 0.00000 -0.00027 0.00018 -0.00009 2.76814 R2 2.89082 0.00004 0.00000 0.00016 0.00016 2.89098 R3 2.09506 -0.00000 -0.00003 0.00005 0.00002 2.09508 R4 2.07292 -0.00002 -0.00008 0.00003 -0.00005 2.07287 R5 1.92274 0.00002 0.00001 0.00002 0.00004 1.92278 R6 2.75776 -0.00003 -0.00035 0.00017 -0.00018 2.75758 R7 2.06976 0.00001 0.00004 -0.00002 0.00002 2.06978 R8 2.06939 -0.00001 -0.00004 -0.00001 -0.00005 2.06934 R9 2.09271 0.00000 -0.00005 0.00008 0.00004 2.09274 R10 2.07133 -0.00000 -0.00002 0.00001 -0.00001 2.07133 R11 2.06924 -0.00000 0.00001 -0.00001 -0.00001 2.06924 R12 2.07057 -0.00001 -0.00008 0.00004 -0.00004 2.07053 A1 1.96031 0.00003 0.00019 0.00001 0.00020 1.96051 A2 1.96006 -0.00001 0.00005 0.00001 0.00006 1.96013 A3 1.87219 -0.00002 -0.00013 -0.00004 -0.00017 1.87202 A4 1.90493 -0.00001 -0.00014 0.00005 -0.00009 1.90484 A5 1.90004 -0.00001 -0.00000 -0.00009 -0.00010 1.89994 A6 1.86265 0.00001 0.00002 0.00006 0.00007 1.86273 A7 1.89390 -0.00000 -0.00012 0.00007 -0.00006 1.89384 A8 1.99056 0.00001 0.00038 -0.00025 0.00013 1.99069 A9 1.89394 -0.00001 0.00014 -0.00013 0.00001 1.89395 A10 1.92230 -0.00000 0.00009 -0.00014 -0.00005 1.92225 A11 1.90741 -0.00001 0.00007 -0.00007 0.00000 1.90741 A12 1.99232 -0.00000 -0.00016 0.00021 0.00005 1.99238 A13 1.87229 0.00001 0.00019 -0.00007 0.00012 1.87242 A14 1.87659 -0.00001 -0.00029 0.00005 -0.00025 1.87634 A15 1.88890 0.00001 0.00012 0.00001 0.00013 1.88903 A16 1.92750 -0.00001 -0.00022 0.00006 -0.00016 1.92734 A17 1.92496 -0.00001 -0.00002 -0.00003 -0.00005 1.92491 A18 1.95234 -0.00000 0.00009 -0.00006 0.00002 1.95236 A19 1.89695 0.00001 0.00008 0.00002 0.00010 1.89705 A20 1.87485 0.00001 0.00004 -0.00001 0.00003 1.87488 A21 1.88545 0.00001 0.00004 0.00003 0.00007 1.88552 D1 2.85326 0.00000 0.00001 0.00007 0.00008 2.85334 D2 -1.31679 -0.00000 0.00035 -0.00022 0.00014 -1.31665 D3 -1.27491 0.00000 0.00001 0.00015 0.00016 -1.27474 D4 0.83823 0.00000 0.00036 -0.00013 0.00022 0.83845 D5 0.76623 0.00000 -0.00002 0.00020 0.00019 0.76642 D6 2.87937 -0.00000 0.00033 -0.00008 0.00024 2.87961 D7 -3.07297 0.00000 0.00056 0.00001 0.00057 -3.07240 D8 -0.97588 0.00000 0.00051 0.00005 0.00056 -0.97532 D9 1.12301 0.00001 0.00061 0.00002 0.00063 1.12363 D10 1.02467 -0.00000 0.00046 -0.00005 0.00041 1.02508 D11 3.12177 0.00000 0.00040 -0.00001 0.00040 3.12216 D12 -1.06254 0.00000 0.00050 -0.00004 0.00047 -1.06207 D13 -1.00226 -0.00000 0.00052 -0.00010 0.00042 -1.00184 D14 1.09484 -0.00000 0.00047 -0.00006 0.00041 1.09525 D15 -3.08947 -0.00000 0.00057 -0.00008 0.00048 -3.08899 D16 1.20775 -0.00002 -0.00205 0.00011 -0.00194 1.20581 D17 -3.02278 -0.00001 -0.00172 -0.00010 -0.00182 -3.02460 D18 -0.90506 0.00000 -0.00163 0.00001 -0.00162 -0.90668 D19 -2.96233 -0.00002 -0.00185 -0.00007 -0.00192 -2.96424 D20 -0.90967 -0.00001 -0.00152 -0.00027 -0.00180 -0.91147 D21 1.20805 -0.00000 -0.00143 -0.00017 -0.00159 1.20645 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002440 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-6.190413D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026356 0.027016 -0.009529 2 7 0 -0.091549 -0.016580 1.453207 3 1 0 0.846980 -0.172740 1.813850 4 6 0 -0.625569 1.197671 2.061332 5 1 0 -1.692784 1.294834 1.834953 6 1 0 -0.528829 1.129658 3.149977 7 1 0 -0.127938 2.128700 1.726733 8 6 0 -1.400966 -0.147059 -0.658036 9 1 0 -1.307573 -0.180063 -1.749649 10 1 0 -1.866408 -1.077807 -0.317330 11 1 0 -2.076124 0.679885 -0.411388 12 1 0 0.435551 0.963343 -0.382454 13 1 0 0.624078 -0.795682 -0.330969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464836 0.000000 3 H 2.031583 1.017490 0.000000 4 C 2.453152 1.459247 2.026740 0.000000 5 H 2.790422 2.104636 2.933363 1.095278 0.000000 6 H 3.383900 2.093826 2.318260 1.095050 1.763905 7 H 2.728003 2.162953 2.500936 1.107432 1.776453 8 C 1.529841 2.487759 3.341278 3.131214 2.894686 9 H 2.170810 3.429829 4.164214 4.109363 3.895264 10 H 2.168217 2.722339 3.567009 3.517885 3.208098 11 H 2.188442 2.810751 3.771365 2.913170 2.360331 12 H 1.108666 2.146563 2.506733 2.674505 3.091374 13 H 1.096914 2.074224 2.244547 3.355321 3.798595 6 7 8 9 10 6 H 0.000000 7 H 1.784495 0.000000 8 C 4.109939 3.533667 0.000000 9 H 5.131097 4.336722 1.096098 0.000000 10 H 4.322527 4.181167 1.094992 1.780387 0.000000 11 H 3.908931 3.235129 1.095678 1.766670 1.772655 12 H 3.665483 2.474722 2.163731 2.493006 3.077264 13 H 4.141632 3.653994 2.151392 2.474453 2.506452 11 12 13 11 H 0.000000 12 H 2.527785 0.000000 13 H 3.078125 1.769847 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631760 0.611936 0.286145 2 7 0 0.657954 0.529099 -0.403436 3 1 0 1.128925 1.426832 -0.316566 4 6 0 1.542768 -0.510234 0.112600 5 1 0 1.143095 -1.500589 -0.130493 6 1 0 2.520920 -0.426153 -0.372460 7 1 0 1.695217 -0.472414 1.208837 8 6 0 -1.580015 -0.518908 -0.116868 9 1 0 -2.557188 -0.387757 0.362052 10 1 0 -1.719866 -0.528274 -1.202852 11 1 0 -1.196171 -1.500010 0.184151 12 1 0 -0.519678 0.616616 1.389121 13 1 0 -1.086887 1.571298 0.011001 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9106679 4.9261501 4.2538262 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2184278826 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417771/Gau-28752.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000086 -0.000016 0.000043 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=5651140. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -174.477860500 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017350 0.000011417 -0.000028445 2 7 -0.000005219 -0.000029418 0.000021229 3 1 0.000006916 0.000005229 -0.000004593 4 6 -0.000007408 0.000028568 0.000005453 5 1 0.000001237 -0.000001859 -0.000003041 6 1 -0.000004185 -0.000001792 0.000002797 7 1 0.000002874 -0.000004986 0.000002640 8 6 -0.000013442 -0.000004407 -0.000001651 9 1 0.000001444 0.000000734 0.000001685 10 1 0.000002225 0.000001128 -0.000000997 11 1 0.000000705 0.000000516 0.000001371 12 1 -0.000001780 -0.000004480 0.000005255 13 1 -0.000000718 -0.000000651 -0.000001705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029418 RMS 0.000010047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023717 RMS 0.000005668 Search for a local minimum. Step number 8 out of a maximum of 64 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 4 5 6 7 8 DE= -8.51D-08 DEPred=-6.19D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.67D-03 DXMaxT set to 7.74D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00373 0.00522 0.02768 0.04505 Eigenvalues --- 0.05382 0.05440 0.05600 0.06966 0.07823 Eigenvalues --- 0.10144 0.11611 0.13063 0.15153 0.15983 Eigenvalues --- 0.15996 0.16121 0.16284 0.17016 0.22955 Eigenvalues --- 0.26346 0.31135 0.31781 0.32069 0.32113 Eigenvalues --- 0.32157 0.32208 0.32415 0.32775 0.32953 Eigenvalues --- 0.39993 0.40850 0.44245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.82991422D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.31264 -0.31264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033738 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76814 0.00002 -0.00003 0.00007 0.00004 2.76818 R2 2.89098 0.00001 0.00005 -0.00001 0.00004 2.89102 R3 2.09508 -0.00001 0.00001 -0.00003 -0.00002 2.09506 R4 2.07287 0.00000 -0.00002 0.00001 -0.00001 2.07286 R5 1.92278 0.00000 0.00001 -0.00000 0.00001 1.92279 R6 2.75758 0.00002 -0.00006 0.00008 0.00002 2.75760 R7 2.06978 -0.00000 0.00001 -0.00001 -0.00000 2.06977 R8 2.06934 0.00000 -0.00001 0.00002 0.00000 2.06935 R9 2.09274 -0.00000 0.00001 -0.00002 -0.00001 2.09274 R10 2.07133 -0.00000 -0.00000 -0.00000 -0.00001 2.07132 R11 2.06924 -0.00000 -0.00000 -0.00001 -0.00001 2.06923 R12 2.07053 0.00000 -0.00001 0.00001 -0.00001 2.07052 A1 1.96051 -0.00001 0.00006 -0.00009 -0.00003 1.96048 A2 1.96013 0.00000 0.00002 -0.00002 -0.00000 1.96012 A3 1.87202 0.00001 -0.00005 0.00008 0.00003 1.87205 A4 1.90484 0.00001 -0.00003 0.00004 0.00001 1.90485 A5 1.89994 0.00000 -0.00003 0.00001 -0.00002 1.89992 A6 1.86273 -0.00000 0.00002 -0.00000 0.00002 1.86275 A7 1.89384 0.00000 -0.00002 -0.00003 -0.00004 1.89379 A8 1.99069 -0.00001 0.00004 -0.00006 -0.00002 1.99067 A9 1.89395 0.00000 0.00000 -0.00002 -0.00002 1.89393 A10 1.92225 -0.00000 -0.00002 -0.00002 -0.00003 1.92222 A11 1.90741 0.00000 0.00000 0.00003 0.00003 1.90744 A12 1.99238 -0.00000 0.00002 -0.00003 -0.00002 1.99236 A13 1.87242 0.00000 0.00004 -0.00002 0.00002 1.87243 A14 1.87634 0.00000 -0.00008 0.00006 -0.00002 1.87632 A15 1.88903 0.00000 0.00004 -0.00001 0.00003 1.88906 A16 1.92734 -0.00000 -0.00005 0.00002 -0.00003 1.92731 A17 1.92491 -0.00000 -0.00002 -0.00000 -0.00002 1.92489 A18 1.95236 -0.00000 0.00001 -0.00001 -0.00001 1.95235 A19 1.89705 0.00000 0.00003 -0.00001 0.00002 1.89708 A20 1.87488 0.00000 0.00001 0.00001 0.00002 1.87490 A21 1.88552 0.00000 0.00002 -0.00000 0.00002 1.88554 D1 2.85334 0.00000 0.00002 -0.00016 -0.00013 2.85321 D2 -1.31665 -0.00000 0.00004 -0.00025 -0.00020 -1.31686 D3 -1.27474 0.00000 0.00005 -0.00019 -0.00014 -1.27489 D4 0.83845 -0.00000 0.00007 -0.00028 -0.00021 0.83824 D5 0.76642 0.00000 0.00006 -0.00016 -0.00010 0.76632 D6 2.87961 -0.00000 0.00008 -0.00025 -0.00017 2.87944 D7 -3.07240 -0.00000 0.00018 -0.00025 -0.00007 -3.07248 D8 -0.97532 -0.00000 0.00017 -0.00025 -0.00008 -0.97539 D9 1.12363 -0.00000 0.00020 -0.00027 -0.00007 1.12356 D10 1.02508 0.00000 0.00013 -0.00019 -0.00006 1.02502 D11 3.12216 0.00000 0.00012 -0.00019 -0.00006 3.12210 D12 -1.06207 0.00000 0.00015 -0.00020 -0.00006 -1.06213 D13 -1.00184 -0.00000 0.00013 -0.00021 -0.00008 -1.00191 D14 1.09525 -0.00000 0.00013 -0.00021 -0.00008 1.09517 D15 -3.08899 -0.00000 0.00015 -0.00022 -0.00007 -3.08906 D16 1.20581 -0.00000 -0.00061 -0.00006 -0.00067 1.20514 D17 -3.02460 -0.00000 -0.00057 -0.00008 -0.00065 -3.02525 D18 -0.90668 -0.00000 -0.00051 -0.00009 -0.00060 -0.90728 D19 -2.96424 -0.00001 -0.00060 -0.00015 -0.00075 -2.96499 D20 -0.91147 -0.00001 -0.00056 -0.00017 -0.00073 -0.91221 D21 1.20645 -0.00000 -0.00050 -0.00019 -0.00068 1.20577 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001058 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-9.149561D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4648 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5298 -DE/DX = 0.0 ! ! R3 R(1,12) 1.1087 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0175 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4592 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0953 -DE/DX = 0.0 ! ! R8 R(4,6) 1.095 -DE/DX = 0.0 ! ! R9 R(4,7) 1.1074 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0961 -DE/DX = 0.0 ! ! R11 R(8,10) 1.095 -DE/DX = 0.0 ! ! R12 R(8,11) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,8) 112.3288 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.3069 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2588 -DE/DX = 0.0 ! ! A4 A(8,1,12) 109.1393 -DE/DX = 0.0 ! ! A5 A(8,1,13) 108.8588 -DE/DX = 0.0 ! ! A6 A(12,1,13) 106.7264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5089 -DE/DX = 0.0 ! ! A8 A(1,2,4) 114.0581 -DE/DX = 0.0 ! ! A9 A(3,2,4) 108.5151 -DE/DX = 0.0 ! ! A10 A(2,4,5) 110.1368 -DE/DX = 0.0 ! ! A11 A(2,4,6) 109.2864 -DE/DX = 0.0 ! ! A12 A(2,4,7) 114.1548 -DE/DX = 0.0 ! ! A13 A(5,4,6) 107.2815 -DE/DX = 0.0 ! ! A14 A(5,4,7) 107.5065 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.2336 -DE/DX = 0.0 ! ! A16 A(1,8,9) 110.4284 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.289 -DE/DX = 0.0 ! ! A18 A(1,8,11) 111.862 -DE/DX = 0.0 ! ! A19 A(9,8,10) 108.6931 -DE/DX = 0.0 ! ! A20 A(9,8,11) 107.4226 -DE/DX = 0.0 ! ! A21 A(10,8,11) 108.0326 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 163.4844 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) -75.4386 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -73.0374 -DE/DX = 0.0 ! ! D4 D(12,1,2,4) 48.0396 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 43.9126 -DE/DX = 0.0 ! ! D6 D(13,1,2,4) 164.9895 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -176.0357 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -55.8815 -DE/DX = 0.0 ! ! D9 D(2,1,8,11) 64.3794 -DE/DX = 0.0 ! ! D10 D(12,1,8,9) 58.7326 -DE/DX = 0.0 ! ! D11 D(12,1,8,10) 178.8868 -DE/DX = 0.0 ! ! D12 D(12,1,8,11) -60.8522 -DE/DX = 0.0 ! ! D13 D(13,1,8,9) -57.401 -DE/DX = 0.0 ! ! D14 D(13,1,8,10) 62.7532 -DE/DX = 0.0 ! ! D15 D(13,1,8,11) -176.9859 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) 69.0878 -DE/DX = 0.0 ! ! D17 D(1,2,4,6) -173.2971 -DE/DX = 0.0 ! ! D18 D(1,2,4,7) -51.949 -DE/DX = 0.0 ! ! D19 D(3,2,4,5) -169.8387 -DE/DX = 0.0 ! ! D20 D(3,2,4,6) -52.2236 -DE/DX = 0.0 ! ! D21 D(3,2,4,7) 69.1246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026356 0.027016 -0.009529 2 7 0 -0.091549 -0.016580 1.453207 3 1 0 0.846980 -0.172740 1.813850 4 6 0 -0.625569 1.197671 2.061332 5 1 0 -1.692784 1.294834 1.834953 6 1 0 -0.528829 1.129658 3.149977 7 1 0 -0.127938 2.128700 1.726733 8 6 0 -1.400966 -0.147059 -0.658036 9 1 0 -1.307573 -0.180063 -1.749649 10 1 0 -1.866408 -1.077807 -0.317330 11 1 0 -2.076124 0.679885 -0.411388 12 1 0 0.435551 0.963343 -0.382454 13 1 0 0.624078 -0.795682 -0.330969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464836 0.000000 3 H 2.031583 1.017490 0.000000 4 C 2.453152 1.459247 2.026740 0.000000 5 H 2.790422 2.104636 2.933363 1.095278 0.000000 6 H 3.383900 2.093826 2.318260 1.095050 1.763905 7 H 2.728003 2.162953 2.500936 1.107432 1.776453 8 C 1.529841 2.487759 3.341278 3.131214 2.894686 9 H 2.170810 3.429829 4.164214 4.109363 3.895264 10 H 2.168217 2.722339 3.567009 3.517885 3.208098 11 H 2.188442 2.810751 3.771365 2.913170 2.360331 12 H 1.108666 2.146563 2.506733 2.674505 3.091374 13 H 1.096914 2.074224 2.244547 3.355321 3.798595 6 7 8 9 10 6 H 0.000000 7 H 1.784495 0.000000 8 C 4.109939 3.533667 0.000000 9 H 5.131097 4.336722 1.096098 0.000000 10 H 4.322527 4.181167 1.094992 1.780387 0.000000 11 H 3.908931 3.235129 1.095678 1.766670 1.772655 12 H 3.665483 2.474722 2.163731 2.493006 3.077264 13 H 4.141632 3.653994 2.151392 2.474453 2.506452 11 12 13 11 H 0.000000 12 H 2.527785 0.000000 13 H 3.078125 1.769847 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631760 0.611936 0.286145 2 7 0 0.657954 0.529099 -0.403436 3 1 0 1.128925 1.426832 -0.316566 4 6 0 1.542768 -0.510234 0.112600 5 1 0 1.143095 -1.500589 -0.130493 6 1 0 2.520920 -0.426153 -0.372460 7 1 0 1.695217 -0.472414 1.208837 8 6 0 -1.580015 -0.518908 -0.116868 9 1 0 -2.557188 -0.387757 0.362052 10 1 0 -1.719866 -0.528274 -1.202852 11 1 0 -1.196171 -1.500010 0.184151 12 1 0 -0.519678 0.616616 1.389121 13 1 0 -1.086887 1.571298 0.011001 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9106679 4.9261501 4.2538262 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31150 -10.20224 -10.19627 -10.16801 -0.89199 Alpha occ. eigenvalues -- -0.73610 -0.66338 -0.58246 -0.48922 -0.45221 Alpha occ. eigenvalues -- -0.42707 -0.39664 -0.38495 -0.35743 -0.34648 Alpha occ. eigenvalues -- -0.33105 -0.21505 Alpha virt. eigenvalues -- 0.08457 0.11686 0.13885 0.15483 0.16319 Alpha virt. eigenvalues -- 0.17622 0.18304 0.19442 0.21511 0.21670 Alpha virt. eigenvalues -- 0.24585 0.28110 0.51108 0.53669 0.53977 Alpha virt. eigenvalues -- 0.57004 0.58578 0.62538 0.65869 0.67853 Alpha virt. eigenvalues -- 0.75250 0.80102 0.83957 0.84602 0.87383 Alpha virt. eigenvalues -- 0.89637 0.89949 0.91347 0.95873 0.96314 Alpha virt. eigenvalues -- 0.97522 0.99838 1.02473 1.07257 1.26928 Alpha virt. eigenvalues -- 1.38788 1.44899 1.51093 1.60350 1.72560 Alpha virt. eigenvalues -- 1.77531 1.87597 1.94758 1.96984 2.00795 Alpha virt. eigenvalues -- 2.05744 2.12802 2.16571 2.24839 2.30218 Alpha virt. eigenvalues -- 2.30969 2.37472 2.40329 2.51059 2.64092 Alpha virt. eigenvalues -- 2.67872 2.77430 3.89384 4.19815 4.26663 Alpha virt. eigenvalues -- 4.43758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865314 0.330618 -0.037625 -0.053961 -0.002951 0.005565 2 N 0.330618 6.834673 0.310533 0.328812 -0.043608 -0.032192 3 H -0.037625 0.310533 0.480146 -0.043029 0.006388 -0.004720 4 C -0.053961 0.328812 -0.043029 4.957371 0.384507 0.379783 5 H -0.002951 -0.043608 0.006388 0.384507 0.572929 -0.027067 6 H 0.005565 -0.032192 -0.004720 0.379783 -0.027067 0.570294 7 H -0.008379 -0.050059 -0.003828 0.356154 -0.048821 -0.037758 8 C 0.376089 -0.064890 0.006652 -0.003699 0.004020 0.000040 9 H -0.027472 0.003976 -0.000227 -0.000037 -0.000204 -0.000000 10 H -0.032564 0.004563 -0.000061 -0.000219 -0.000187 -0.000028 11 H -0.033946 -0.003451 -0.000045 0.002593 0.001968 -0.000098 12 H 0.359981 -0.052746 -0.001900 -0.008460 -0.001791 -0.000120 13 H 0.380022 -0.036800 -0.006174 0.006197 -0.000029 -0.000253 7 8 9 10 11 12 1 C -0.008379 0.376089 -0.027472 -0.032564 -0.033946 0.359981 2 N -0.050059 -0.064890 0.003976 0.004563 -0.003451 -0.052746 3 H -0.003828 0.006652 -0.000227 -0.000061 -0.000045 -0.001900 4 C 0.356154 -0.003699 -0.000037 -0.000219 0.002593 -0.008460 5 H -0.048821 0.004020 -0.000204 -0.000187 0.001968 -0.001791 6 H -0.037758 0.000040 -0.000000 -0.000028 -0.000098 -0.000120 7 H 0.660896 -0.001352 0.000063 0.000182 0.000044 0.016045 8 C -0.001352 5.101672 0.361710 0.369635 0.379767 -0.059296 9 H 0.000063 0.361710 0.582648 -0.026498 -0.031122 0.001821 10 H 0.000182 0.369635 -0.026498 0.560395 -0.031841 0.006304 11 H 0.000044 0.379767 -0.031122 -0.031841 0.571972 -0.005351 12 H 0.016045 -0.059296 0.001821 0.006304 -0.005351 0.681350 13 H -0.000088 -0.034855 -0.003049 -0.005151 0.005068 -0.043982 13 1 C 0.380022 2 N -0.036800 3 H -0.006174 4 C 0.006197 5 H -0.000029 6 H -0.000253 7 H -0.000088 8 C -0.034855 9 H -0.003049 10 H -0.005151 11 H 0.005068 12 H -0.043982 13 H 0.606097 Mulliken charges: 1 1 C -0.120691 2 N -0.529431 3 H 0.293890 4 C -0.306012 5 H 0.154846 6 H 0.146555 7 H 0.116901 8 C -0.435493 9 H 0.138388 10 H 0.155470 11 H 0.144439 12 H 0.108144 13 H 0.132994 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.120447 2 N -0.235541 4 C 0.112290 8 C 0.002804 Electronic spatial extent (au): = 358.1654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2953 Y= 0.4178 Z= 0.8441 Tot= 0.9870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7639 YY= -25.4558 ZZ= -29.3306 XY= 0.4195 XZ= 0.2341 YZ= 0.2224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0862 YY= 1.3943 ZZ= -2.4805 XY= 0.4195 XZ= 0.2341 YZ= 0.2224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5919 YYY= 4.3519 ZZZ= 0.5133 XYY= 2.5503 XXY= 2.5262 XXZ= -1.0487 XZZ= -0.6979 YZZ= -0.2343 YYZ= -0.8994 XYZ= 0.1660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8764 YYYY= -101.3408 ZZZZ= -63.4643 XXXY= 1.6419 XXXZ= -5.8358 YYYX= 3.5144 YYYZ= -1.9489 ZZZX= 1.9403 ZZZY= 0.7318 XXYY= -69.3039 XXZZ= -62.8556 YYZZ= -29.6455 XXYZ= -0.4806 YYXZ= -0.8249 ZZXY= 0.3440 N-N= 1.342184278826D+02 E-N=-6.723713114238D+02 KE= 1.727337706762D+02 B after Tr= 0.024453 0.020323 -0.004318 Rot= 0.999975 -0.004878 -0.001542 -0.004802 Ang= -0.80 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 C,2,B3,1,A2,3,D1,0 H,4,B4,2,A3,1,D2,0 H,4,B5,2,A4,1,D3,0 H,4,B6,2,A5,1,D4,0 C,1,B7,2,A6,3,D5,0 H,8,B8,1,A7,2,D6,0 H,8,B9,1,A8,2,D7,0 H,8,B10,1,A9,2,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.46483648 B2=1.01748984 B3=1.45924687 B4=1.09527849 B5=1.09504952 B6=1.10743248 B7=1.52984124 B8=1.09609842 B9=1.0949924 B10=1.09567774 B11=1.10866609 B12=1.09691387 A1=108.50892516 A2=114.05812296 A3=110.1367554 A4=109.28637532 A5=114.15479697 A6=112.32882629 A7=110.42844774 A8=110.28895741 A9=111.86203134 A10=112.30693258 A11=107.25883959 D1=121.07693144 D2=69.08775909 D3=-173.29709785 D4=-51.94895884 D5=163.48443629 D6=-176.03568082 D7=-55.88152403 D8=64.37944389 D9=-73.03737286 D10=43.91255068 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\30-Sep-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H9N (S)-ethylmethy lamine\\0,1\C,-0.0263563774,0.0270155661,-0.0095286798\N,-0.0915485408 ,-0.016580334,1.4532068712\H,0.8469802582,-0.1727396111,1.8138501137\C ,-0.6255691676,1.197671425,2.0613319185\H,-1.6927838125,1.2948338756,1 .8349532064\H,-0.5288290683,1.1296580621,3.1499774026\H,-0.127938263,2 .1286997572,1.726733006\C,-1.4009656239,-0.1470592416,-0.6580358954\H, -1.3075726735,-0.1800630125,-1.7496494928\H,-1.866408218,-1.0778069776 ,-0.3173304507\H,-2.076123972,0.6798845103,-0.4113884742\H,0.435551378 ,0.9633426101,-0.382454143\H,0.6240782719,-0.7956816796,-0.3309692613\ \Version=ES64L-G16RevC.01\State=1-A\HF=-174.4778605\RMSD=5.537e-09\RMS F=1.005e-05\Dipole=0.3025857,0.2396115,-0.0427889\Quadrupole=0.8477572 ,-1.0182563,0.1704991,-0.7182152,0.6710667,0.9275608\PG=C01 [X(C3H9N1) ]\\@ The archive entry for this job was punched. AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 4 minutes 54.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 54.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:40:40 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417771/Gau-28752.chk" -------------------------- C3H9N (S)-ethylmethylamine -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0263563774,0.0270155661,-0.0095286798 N,0,-0.0915485408,-0.016580334,1.4532068712 H,0,0.8469802582,-0.1727396111,1.8138501137 C,0,-0.6255691676,1.197671425,2.0613319185 H,0,-1.6927838125,1.2948338756,1.8349532064 H,0,-0.5288290683,1.1296580621,3.1499774026 H,0,-0.127938263,2.1286997572,1.726733006 C,0,-1.4009656239,-0.1470592416,-0.6580358954 H,0,-1.3075726735,-0.1800630125,-1.7496494928 H,0,-1.866408218,-1.0778069776,-0.3173304507 H,0,-2.076123972,0.6798845103,-0.4113884742 H,0,0.435551378,0.9633426101,-0.382454143 H,0,0.6240782719,-0.7956816796,-0.3309692613 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4648 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5298 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.1087 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0969 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0175 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.4592 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0953 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.095 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.1074 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0961 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.095 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 112.3288 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 112.3069 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 107.2588 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 109.1393 calculate D2E/DX2 analytically ! ! A5 A(8,1,13) 108.8588 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 106.7264 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.5089 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 114.0581 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 108.5151 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 110.1368 calculate D2E/DX2 analytically ! ! A11 A(2,4,6) 109.2864 calculate D2E/DX2 analytically ! ! A12 A(2,4,7) 114.1548 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 107.2815 calculate D2E/DX2 analytically ! ! A14 A(5,4,7) 107.5065 calculate D2E/DX2 analytically ! ! A15 A(6,4,7) 108.2336 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 110.4284 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 110.289 calculate D2E/DX2 analytically ! ! A18 A(1,8,11) 111.862 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 108.6931 calculate D2E/DX2 analytically ! ! A20 A(9,8,11) 107.4226 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 108.0326 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 163.4844 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,4) -75.4386 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -73.0374 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,4) 48.0396 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 43.9126 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,4) 164.9895 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) -176.0357 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,10) -55.8815 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,11) 64.3794 calculate D2E/DX2 analytically ! ! D10 D(12,1,8,9) 58.7326 calculate D2E/DX2 analytically ! ! D11 D(12,1,8,10) 178.8868 calculate D2E/DX2 analytically ! ! D12 D(12,1,8,11) -60.8522 calculate D2E/DX2 analytically ! ! D13 D(13,1,8,9) -57.401 calculate D2E/DX2 analytically ! ! D14 D(13,1,8,10) 62.7532 calculate D2E/DX2 analytically ! ! D15 D(13,1,8,11) -176.9859 calculate D2E/DX2 analytically ! ! D16 D(1,2,4,5) 69.0878 calculate D2E/DX2 analytically ! ! D17 D(1,2,4,6) -173.2971 calculate D2E/DX2 analytically ! ! D18 D(1,2,4,7) -51.949 calculate D2E/DX2 analytically ! ! D19 D(3,2,4,5) -169.8387 calculate D2E/DX2 analytically ! ! D20 D(3,2,4,6) -52.2236 calculate D2E/DX2 analytically ! ! D21 D(3,2,4,7) 69.1246 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026356 0.027016 -0.009529 2 7 0 -0.091549 -0.016580 1.453207 3 1 0 0.846980 -0.172740 1.813850 4 6 0 -0.625569 1.197671 2.061332 5 1 0 -1.692784 1.294834 1.834953 6 1 0 -0.528829 1.129658 3.149977 7 1 0 -0.127938 2.128700 1.726733 8 6 0 -1.400966 -0.147059 -0.658036 9 1 0 -1.307573 -0.180063 -1.749649 10 1 0 -1.866408 -1.077807 -0.317330 11 1 0 -2.076124 0.679885 -0.411388 12 1 0 0.435551 0.963343 -0.382454 13 1 0 0.624078 -0.795682 -0.330969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464836 0.000000 3 H 2.031583 1.017490 0.000000 4 C 2.453152 1.459247 2.026740 0.000000 5 H 2.790422 2.104636 2.933363 1.095278 0.000000 6 H 3.383900 2.093826 2.318260 1.095050 1.763905 7 H 2.728003 2.162953 2.500936 1.107432 1.776453 8 C 1.529841 2.487759 3.341278 3.131214 2.894686 9 H 2.170810 3.429829 4.164214 4.109363 3.895264 10 H 2.168217 2.722339 3.567009 3.517885 3.208098 11 H 2.188442 2.810751 3.771365 2.913170 2.360331 12 H 1.108666 2.146563 2.506733 2.674505 3.091374 13 H 1.096914 2.074224 2.244547 3.355321 3.798595 6 7 8 9 10 6 H 0.000000 7 H 1.784495 0.000000 8 C 4.109939 3.533667 0.000000 9 H 5.131097 4.336722 1.096098 0.000000 10 H 4.322527 4.181167 1.094992 1.780387 0.000000 11 H 3.908931 3.235129 1.095678 1.766670 1.772655 12 H 3.665483 2.474722 2.163731 2.493006 3.077264 13 H 4.141632 3.653994 2.151392 2.474453 2.506452 11 12 13 11 H 0.000000 12 H 2.527785 0.000000 13 H 3.078125 1.769847 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631760 0.611936 0.286145 2 7 0 0.657954 0.529099 -0.403436 3 1 0 1.128925 1.426832 -0.316566 4 6 0 1.542768 -0.510234 0.112600 5 1 0 1.143095 -1.500589 -0.130493 6 1 0 2.520920 -0.426153 -0.372460 7 1 0 1.695217 -0.472414 1.208837 8 6 0 -1.580015 -0.518908 -0.116868 9 1 0 -2.557188 -0.387757 0.362052 10 1 0 -1.719866 -0.528274 -1.202852 11 1 0 -1.196171 -1.500010 0.184151 12 1 0 -0.519678 0.616616 1.389121 13 1 0 -1.086887 1.571298 0.011001 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9106679 4.9261501 4.2538262 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2184278826 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417771/Gau-28752.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=5651140. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -174.477860500 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5660733. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.47D-15 2.38D-09 XBig12= 2.39D+01 1.56D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.47D-15 2.38D-09 XBig12= 1.09D+00 2.68D-01. 39 vectors produced by pass 2 Test12= 2.47D-15 2.38D-09 XBig12= 1.13D-02 1.64D-02. 39 vectors produced by pass 3 Test12= 2.47D-15 2.38D-09 XBig12= 1.71D-05 5.15D-04. 39 vectors produced by pass 4 Test12= 2.47D-15 2.38D-09 XBig12= 9.64D-09 1.35D-05. 9 vectors produced by pass 5 Test12= 2.47D-15 2.38D-09 XBig12= 3.27D-12 2.42D-07. 1 vectors produced by pass 6 Test12= 2.47D-15 2.38D-09 XBig12= 1.06D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 205 with 42 vectors. Isotropic polarizability for W= 0.000000 40.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31150 -10.20224 -10.19627 -10.16801 -0.89199 Alpha occ. eigenvalues -- -0.73610 -0.66338 -0.58246 -0.48922 -0.45221 Alpha occ. eigenvalues -- -0.42707 -0.39664 -0.38495 -0.35743 -0.34648 Alpha occ. eigenvalues -- -0.33105 -0.21505 Alpha virt. eigenvalues -- 0.08457 0.11686 0.13885 0.15483 0.16319 Alpha virt. eigenvalues -- 0.17622 0.18304 0.19442 0.21511 0.21670 Alpha virt. eigenvalues -- 0.24585 0.28110 0.51108 0.53669 0.53977 Alpha virt. eigenvalues -- 0.57004 0.58578 0.62538 0.65869 0.67853 Alpha virt. eigenvalues -- 0.75250 0.80102 0.83957 0.84602 0.87383 Alpha virt. eigenvalues -- 0.89637 0.89949 0.91347 0.95873 0.96314 Alpha virt. eigenvalues -- 0.97522 0.99838 1.02473 1.07257 1.26928 Alpha virt. eigenvalues -- 1.38788 1.44899 1.51093 1.60350 1.72560 Alpha virt. eigenvalues -- 1.77531 1.87597 1.94758 1.96984 2.00795 Alpha virt. eigenvalues -- 2.05744 2.12802 2.16571 2.24839 2.30218 Alpha virt. eigenvalues -- 2.30969 2.37472 2.40329 2.51059 2.64092 Alpha virt. eigenvalues -- 2.67872 2.77430 3.89384 4.19815 4.26663 Alpha virt. eigenvalues -- 4.43758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865313 0.330618 -0.037625 -0.053961 -0.002951 0.005565 2 N 0.330618 6.834673 0.310533 0.328812 -0.043608 -0.032192 3 H -0.037625 0.310533 0.480146 -0.043029 0.006388 -0.004720 4 C -0.053961 0.328812 -0.043029 4.957371 0.384507 0.379783 5 H -0.002951 -0.043608 0.006388 0.384507 0.572929 -0.027067 6 H 0.005565 -0.032192 -0.004720 0.379783 -0.027067 0.570294 7 H -0.008379 -0.050059 -0.003828 0.356154 -0.048821 -0.037758 8 C 0.376089 -0.064890 0.006652 -0.003699 0.004020 0.000040 9 H -0.027472 0.003976 -0.000227 -0.000037 -0.000204 -0.000000 10 H -0.032564 0.004563 -0.000061 -0.000219 -0.000187 -0.000028 11 H -0.033946 -0.003451 -0.000045 0.002593 0.001968 -0.000098 12 H 0.359981 -0.052746 -0.001900 -0.008460 -0.001791 -0.000120 13 H 0.380022 -0.036800 -0.006174 0.006197 -0.000029 -0.000253 7 8 9 10 11 12 1 C -0.008379 0.376089 -0.027472 -0.032564 -0.033946 0.359981 2 N -0.050059 -0.064890 0.003976 0.004563 -0.003451 -0.052746 3 H -0.003828 0.006652 -0.000227 -0.000061 -0.000045 -0.001900 4 C 0.356154 -0.003699 -0.000037 -0.000219 0.002593 -0.008460 5 H -0.048821 0.004020 -0.000204 -0.000187 0.001968 -0.001791 6 H -0.037758 0.000040 -0.000000 -0.000028 -0.000098 -0.000120 7 H 0.660896 -0.001352 0.000063 0.000182 0.000044 0.016045 8 C -0.001352 5.101671 0.361710 0.369635 0.379767 -0.059296 9 H 0.000063 0.361710 0.582648 -0.026498 -0.031122 0.001821 10 H 0.000182 0.369635 -0.026498 0.560395 -0.031841 0.006304 11 H 0.000044 0.379767 -0.031122 -0.031841 0.571972 -0.005351 12 H 0.016045 -0.059296 0.001821 0.006304 -0.005351 0.681350 13 H -0.000088 -0.034855 -0.003049 -0.005151 0.005068 -0.043982 13 1 C 0.380022 2 N -0.036800 3 H -0.006174 4 C 0.006197 5 H -0.000029 6 H -0.000253 7 H -0.000088 8 C -0.034855 9 H -0.003049 10 H -0.005151 11 H 0.005068 12 H -0.043982 13 H 0.606097 Mulliken charges: 1 1 C -0.120691 2 N -0.529431 3 H 0.293890 4 C -0.306012 5 H 0.154846 6 H 0.146555 7 H 0.116901 8 C -0.435492 9 H 0.138388 10 H 0.155470 11 H 0.144439 12 H 0.108144 13 H 0.132994 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.120447 2 N -0.235541 4 C 0.112290 8 C 0.002804 APT charges: 1 1 C 0.427225 2 N -0.508196 3 H 0.087056 4 C 0.355330 5 H -0.024358 6 H -0.031531 7 H -0.103333 8 C 0.050840 9 H -0.027961 10 H -0.015860 11 H -0.022176 12 H -0.124953 13 H -0.062082 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.240190 2 N -0.421139 4 C 0.196107 8 C -0.015157 Electronic spatial extent (au): = 358.1654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2953 Y= 0.4178 Z= 0.8441 Tot= 0.9870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7639 YY= -25.4558 ZZ= -29.3306 XY= 0.4195 XZ= 0.2341 YZ= 0.2224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0862 YY= 1.3943 ZZ= -2.4805 XY= 0.4195 XZ= 0.2341 YZ= 0.2224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5919 YYY= 4.3519 ZZZ= 0.5133 XYY= 2.5503 XXY= 2.5262 XXZ= -1.0487 XZZ= -0.6979 YZZ= -0.2343 YYZ= -0.8994 XYZ= 0.1660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8765 YYYY= -101.3408 ZZZZ= -63.4643 XXXY= 1.6419 XXXZ= -5.8358 YYYX= 3.5144 YYYZ= -1.9489 ZZZX= 1.9403 ZZZY= 0.7318 XXYY= -69.3039 XXZZ= -62.8556 YYZZ= -29.6455 XXYZ= -0.4806 YYXZ= -0.8249 ZZXY= 0.3440 N-N= 1.342184278826D+02 E-N=-6.723713099289D+02 KE= 1.727337701716D+02 Exact polarizability: 45.759 -0.742 39.220 -0.481 -0.328 36.479 Approx polarizability: 53.958 -0.943 51.950 -1.199 -1.397 50.558 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.8126 -7.3007 -0.0003 0.0006 0.0007 5.3634 Low frequencies --- 117.5129 220.3193 258.6925 Diagonal vibrational polarizability: 3.1414916 4.4481601 6.3941493 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 117.5129 220.3192 258.6921 Red. masses -- 1.6110 1.0649 1.3205 Frc consts -- 0.0131 0.0305 0.0521 IR Inten -- 1.5689 0.4647 0.7199 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.05 -0.01 -0.01 0.03 -0.00 0.05 -0.02 2 7 -0.02 -0.08 -0.04 -0.01 0.02 0.04 0.01 0.05 0.01 3 1 -0.08 -0.04 -0.23 -0.01 0.02 0.04 0.06 0.01 0.06 4 6 0.10 0.07 0.06 0.01 0.00 -0.03 -0.10 -0.04 0.02 5 1 0.07 0.00 0.40 -0.23 0.02 0.30 -0.36 0.01 0.26 6 1 0.01 -0.04 -0.14 -0.14 -0.25 -0.38 -0.18 -0.34 -0.20 7 1 0.30 0.37 0.02 0.38 0.19 -0.09 0.12 0.11 -0.02 8 6 -0.10 0.06 -0.06 0.01 -0.01 -0.03 0.10 -0.04 -0.01 9 1 -0.01 -0.02 0.15 -0.12 0.17 -0.35 0.20 -0.34 0.28 10 1 -0.29 0.33 -0.04 0.34 -0.19 -0.07 -0.19 0.16 0.02 11 1 -0.07 -0.02 -0.37 -0.17 0.01 0.27 0.37 -0.03 -0.32 12 1 0.10 -0.22 0.04 -0.05 -0.01 0.03 -0.03 0.09 -0.01 13 1 0.08 0.00 0.21 -0.01 -0.01 0.02 -0.05 0.01 -0.06 4 5 6 A A A Frequencies -- 365.3722 449.8974 786.6609 Red. masses -- 2.0286 2.1668 1.4662 Frc consts -- 0.1596 0.2584 0.5346 IR Inten -- 1.8732 16.1188 101.4423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.12 0.08 -0.13 -0.08 -0.09 0.04 0.02 2 7 0.06 0.00 0.15 0.13 0.15 -0.06 -0.01 0.00 -0.13 3 1 0.02 0.01 0.23 0.07 0.15 0.41 0.05 -0.09 0.83 4 6 0.15 -0.03 -0.05 -0.05 0.04 0.03 0.07 -0.06 0.02 5 1 0.12 -0.02 -0.06 -0.30 0.13 0.08 0.17 -0.12 0.13 6 1 0.04 0.04 -0.26 0.00 -0.24 0.09 0.07 -0.00 0.03 7 1 0.39 -0.13 -0.08 -0.14 0.08 0.04 0.04 0.13 0.01 8 6 -0.12 -0.01 0.02 -0.11 -0.06 0.04 -0.02 0.03 0.01 9 1 -0.00 -0.02 0.26 0.00 0.26 0.19 -0.08 -0.21 -0.05 10 1 -0.39 -0.03 0.06 -0.33 -0.14 0.07 0.08 -0.05 0.00 11 1 -0.03 -0.00 -0.06 -0.34 -0.13 0.10 0.21 0.13 0.06 12 1 -0.33 0.28 -0.09 0.16 -0.28 -0.09 0.04 -0.08 -0.00 13 1 -0.02 -0.03 -0.41 0.00 -0.12 0.10 -0.01 0.12 0.16 7 8 9 A A A Frequencies -- 817.4998 869.1277 1011.8910 Red. masses -- 1.1169 2.0626 1.9815 Frc consts -- 0.4398 0.9180 1.1954 IR Inten -- 6.0506 1.0102 1.6530 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.05 0.05 -0.11 -0.11 0.15 0.06 0.00 2 7 -0.01 -0.00 -0.04 -0.11 -0.07 0.06 0.04 -0.08 0.06 3 1 -0.03 -0.01 0.27 -0.12 -0.11 0.49 0.16 -0.17 0.30 4 6 -0.00 0.01 -0.01 -0.08 0.04 -0.01 -0.13 0.09 -0.05 5 1 0.00 0.00 0.02 0.15 -0.06 0.06 0.11 -0.03 0.04 6 1 0.01 0.01 0.02 -0.16 0.30 -0.13 -0.17 0.33 -0.11 7 1 -0.04 0.06 -0.01 0.05 0.14 -0.03 -0.04 0.24 -0.06 8 6 0.02 -0.01 0.04 0.15 0.11 -0.01 -0.12 -0.07 -0.01 9 1 -0.04 0.12 -0.13 0.31 0.42 0.23 -0.22 -0.38 -0.14 10 1 0.18 0.44 0.01 -0.13 -0.06 0.03 0.06 -0.11 -0.04 11 1 -0.27 -0.22 -0.27 0.02 0.11 0.16 0.10 -0.01 -0.07 12 1 0.01 0.47 0.04 -0.07 -0.20 -0.08 0.24 0.16 -0.00 13 1 -0.13 -0.25 -0.40 0.09 -0.07 -0.06 0.43 0.16 -0.09 10 11 12 A A A Frequencies -- 1064.9335 1123.2541 1169.7056 Red. masses -- 1.6099 1.3745 1.6491 Frc consts -- 1.0757 1.0218 1.3294 IR Inten -- 6.0379 0.8644 8.5751 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 0.04 0.01 0.00 -0.12 -0.11 -0.03 -0.07 2 7 -0.04 0.05 -0.02 -0.02 0.02 -0.01 0.12 0.01 0.06 3 1 0.28 -0.11 -0.02 -0.07 0.05 -0.02 0.32 -0.09 -0.21 4 6 -0.01 -0.09 0.02 -0.01 -0.02 0.11 -0.07 -0.02 -0.09 5 1 0.32 -0.24 0.12 0.05 0.03 -0.20 0.28 -0.25 0.25 6 1 -0.09 0.29 -0.06 -0.23 0.21 -0.27 0.01 0.18 0.11 7 1 0.14 0.11 -0.01 0.38 -0.37 0.06 -0.13 0.42 -0.08 8 6 0.03 -0.12 -0.07 -0.01 -0.00 0.07 0.01 0.03 0.09 9 1 0.16 0.33 0.10 -0.13 -0.08 -0.16 -0.08 -0.00 -0.10 10 1 -0.31 -0.09 -0.02 0.23 0.24 0.04 0.23 0.27 0.05 11 1 -0.38 -0.26 -0.02 0.00 -0.07 -0.16 0.03 -0.02 -0.11 12 1 0.06 0.03 0.04 0.41 -0.12 -0.16 -0.05 -0.25 -0.07 13 1 -0.21 0.06 0.17 -0.15 0.02 0.19 -0.29 -0.06 0.14 13 14 15 A A A Frequencies -- 1190.0303 1238.2128 1340.3418 Red. masses -- 2.6521 1.7442 1.1390 Frc consts -- 2.2129 1.5756 1.2056 IR Inten -- 38.0194 4.1922 6.7315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.02 0.11 -0.06 0.12 -0.08 -0.01 0.00 0.01 2 7 0.19 -0.14 -0.09 -0.02 -0.10 0.06 0.01 -0.04 0.05 3 1 0.28 -0.19 0.07 -0.13 -0.07 0.20 -0.00 -0.04 0.05 4 6 -0.10 0.15 0.05 0.07 0.08 -0.06 0.01 0.02 -0.03 5 1 -0.13 0.25 -0.34 -0.28 0.20 0.01 -0.06 0.03 0.06 6 1 -0.25 0.18 -0.27 0.19 -0.31 0.12 0.06 -0.08 0.05 7 1 0.27 -0.32 0.02 -0.27 -0.00 -0.00 -0.08 -0.00 -0.00 8 6 0.05 -0.00 -0.03 0.06 -0.09 0.04 -0.02 0.04 -0.06 9 1 0.13 0.19 0.09 0.03 0.21 -0.09 0.04 -0.04 0.07 10 1 -0.17 -0.02 0.00 -0.01 0.24 0.04 -0.10 -0.18 -0.05 11 1 -0.11 -0.03 0.09 -0.27 -0.27 -0.15 0.08 0.13 0.12 12 1 -0.22 -0.04 0.09 0.19 -0.19 -0.09 0.65 0.25 -0.07 13 1 -0.16 -0.01 0.04 0.11 0.30 0.27 -0.56 -0.25 0.06 16 17 18 A A A Frequencies -- 1410.7732 1435.2192 1481.9011 Red. masses -- 1.3074 1.2763 1.1794 Frc consts -- 1.5331 1.5489 1.5259 IR Inten -- 17.0188 14.9903 0.3649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 0.02 0.05 0.03 -0.01 -0.02 -0.00 -0.00 2 7 0.03 0.03 0.00 -0.03 -0.01 -0.00 0.04 -0.01 0.00 3 1 -0.16 0.14 -0.08 0.22 -0.14 0.04 -0.21 0.12 -0.02 4 6 -0.04 -0.01 -0.01 0.02 0.02 0.01 0.06 -0.10 0.02 5 1 0.19 -0.13 0.06 -0.04 0.06 -0.04 -0.45 0.16 -0.11 6 1 0.02 -0.03 0.09 -0.01 -0.08 -0.06 -0.14 0.54 -0.23 7 1 0.15 -0.01 -0.02 -0.08 -0.05 0.02 -0.29 0.38 0.03 8 6 -0.00 -0.06 -0.04 -0.10 -0.08 -0.03 -0.00 -0.01 -0.02 9 1 0.15 0.27 0.16 0.14 0.39 0.31 0.06 -0.03 0.13 10 1 0.06 0.22 -0.04 0.43 0.33 -0.09 0.08 0.08 -0.03 11 1 0.13 0.07 0.18 0.43 0.19 0.13 -0.05 0.01 0.10 12 1 0.45 0.28 -0.05 -0.17 -0.11 0.02 -0.00 0.13 0.01 13 1 0.51 0.23 -0.03 -0.19 -0.09 -0.01 0.01 0.05 0.13 19 20 21 A A A Frequencies -- 1512.4914 1516.1876 1520.0333 Red. masses -- 1.1992 1.0578 1.0592 Frc consts -- 1.6164 1.4328 1.4418 IR Inten -- 7.6328 3.2754 2.5950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.00 0.03 -0.00 -0.01 -0.00 -0.03 -0.03 2 7 -0.05 0.04 0.01 0.04 -0.02 0.00 -0.00 -0.00 -0.00 3 1 0.55 -0.26 -0.08 -0.32 0.16 0.03 0.05 -0.03 0.01 4 6 0.07 0.02 0.03 -0.02 0.00 0.02 -0.01 0.02 -0.01 5 1 0.06 0.02 0.01 0.33 -0.09 -0.22 0.05 -0.02 0.06 6 1 -0.17 -0.10 -0.45 -0.13 -0.28 -0.25 0.03 -0.05 0.05 7 1 -0.49 -0.09 0.10 -0.19 0.18 0.02 0.04 -0.10 -0.01 8 6 0.02 0.02 0.01 -0.00 -0.02 0.02 -0.02 0.04 -0.00 9 1 -0.03 -0.01 -0.08 -0.08 0.25 -0.23 0.17 -0.10 0.40 10 1 -0.09 -0.06 0.02 -0.17 -0.07 0.03 0.45 -0.31 -0.06 11 1 -0.00 -0.00 -0.04 0.25 0.04 -0.14 -0.24 -0.14 -0.26 12 1 0.15 0.12 -0.02 -0.18 0.28 0.03 -0.15 0.36 -0.01 13 1 0.21 0.05 -0.03 -0.13 0.03 0.33 0.01 0.12 0.40 22 23 24 A A A Frequencies -- 1529.7597 1543.3380 1548.6271 Red. masses -- 1.0572 1.0852 1.0577 Frc consts -- 1.4576 1.5230 1.4945 IR Inten -- 2.9967 0.9218 7.9313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.01 0.03 -0.04 -0.04 0.02 0.01 0.00 2 7 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.04 -0.01 -0.01 3 1 0.21 -0.11 -0.01 0.17 -0.10 0.01 -0.26 0.15 0.02 4 6 0.01 -0.01 -0.03 -0.01 0.01 -0.00 0.01 0.03 -0.04 5 1 -0.33 0.09 0.18 -0.01 0.03 -0.05 0.04 -0.17 0.63 6 1 0.12 0.29 0.26 0.06 -0.06 0.11 -0.09 0.20 -0.16 7 1 0.19 -0.12 -0.03 0.12 -0.01 -0.02 -0.28 -0.54 0.05 8 6 -0.00 -0.01 0.03 0.02 -0.01 -0.03 0.00 -0.01 -0.01 9 1 -0.11 0.33 -0.29 -0.05 -0.31 -0.07 -0.01 -0.02 -0.02 10 1 -0.19 -0.15 0.05 -0.20 0.45 0.01 -0.04 0.10 0.00 11 1 0.34 0.05 -0.25 -0.14 0.09 0.51 0.00 0.02 0.10 12 1 -0.06 0.26 0.00 -0.20 0.31 -0.01 -0.11 0.01 0.02 13 1 0.04 0.04 0.21 -0.05 0.05 0.37 -0.05 -0.00 0.05 25 26 27 A A A Frequencies -- 2921.9670 2943.1442 3052.5900 Red. masses -- 1.0737 1.0623 1.0358 Frc consts -- 5.4013 5.4216 5.6868 IR Inten -- 80.5884 114.7323 17.7137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 0.00 -0.00 -0.01 0.00 0.00 0.00 2 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 1 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.01 -0.02 0.00 -0.07 0.00 0.01 0.01 5 1 0.01 0.03 0.01 -0.04 -0.12 -0.05 -0.04 -0.08 -0.02 6 1 -0.02 -0.00 0.01 0.13 0.01 -0.08 0.04 0.01 -0.02 7 1 -0.01 -0.02 -0.12 0.12 0.05 0.96 -0.00 0.00 -0.02 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.04 -0.01 9 1 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.53 -0.08 -0.26 10 1 -0.00 0.00 -0.03 0.00 0.00 -0.00 0.06 -0.01 0.52 11 1 -0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.22 0.52 -0.17 12 1 0.12 -0.01 0.97 0.00 0.00 0.13 -0.00 -0.00 -0.01 13 1 -0.05 0.09 -0.05 -0.01 0.01 -0.00 0.01 -0.02 0.00 28 29 30 A A A Frequencies -- 3066.6727 3081.8961 3116.1311 Red. masses -- 1.0878 1.0703 1.1015 Frc consts -- 6.0277 5.9893 6.3020 IR Inten -- 31.8742 32.8738 57.2334 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.03 -0.00 0.01 -0.00 0.01 -0.01 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 1 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 4 6 0.00 -0.00 -0.01 0.02 -0.05 -0.05 0.03 0.02 -0.01 5 1 0.03 0.07 0.02 0.29 0.67 0.16 -0.08 -0.19 -0.05 6 1 -0.05 -0.01 0.02 -0.56 -0.06 0.27 -0.32 -0.03 0.16 7 1 0.00 0.00 0.02 0.02 0.00 0.16 0.01 0.01 0.02 8 6 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.06 -0.05 -0.01 9 1 0.10 -0.01 -0.05 0.08 -0.01 -0.04 -0.55 0.07 0.28 10 1 0.01 0.00 0.09 0.01 0.00 0.07 0.01 -0.01 -0.00 11 1 0.05 -0.13 0.04 -0.01 0.01 -0.00 -0.22 0.57 -0.18 12 1 -0.01 -0.01 -0.09 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 13 1 -0.40 0.84 -0.25 0.05 -0.09 0.03 -0.07 0.15 -0.04 31 32 33 A A A Frequencies -- 3122.7623 3129.9502 3498.7745 Red. masses -- 1.1030 1.1033 1.0744 Frc consts -- 6.3373 6.3683 7.7491 IR Inten -- 22.6621 37.6733 1.5619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 2 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.06 -0.00 3 1 -0.01 -0.02 -0.00 0.00 0.01 0.00 0.46 0.88 0.07 4 6 -0.07 -0.05 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 5 1 0.21 0.52 0.14 -0.06 -0.15 -0.04 0.01 0.02 0.00 6 1 0.59 0.05 -0.30 -0.12 -0.01 0.06 0.01 -0.00 -0.00 7 1 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 8 6 0.03 -0.02 -0.03 0.00 0.03 -0.09 -0.00 0.00 0.00 9 1 -0.31 0.04 0.15 -0.28 0.05 0.12 -0.00 -0.00 -0.00 10 1 0.03 -0.00 0.21 0.10 0.00 0.80 0.00 0.00 -0.00 11 1 -0.07 0.19 -0.07 0.16 -0.37 0.10 0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 0.01 0.00 0.06 0.00 -0.00 0.00 13 1 -0.02 0.04 -0.01 0.04 -0.09 0.03 -0.01 0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 59.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 121.036912 366.359357 424.263036 X 0.999948 -0.004646 0.009049 Y 0.004423 0.999691 0.024448 Z -0.009160 -0.024406 0.999660 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.71560 0.23642 0.20415 Rotational constants (GHZ): 14.91067 4.92615 4.25383 Zero-point vibrational energy 319735.9 (Joules/Mol) 76.41872 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 169.07 316.99 372.20 525.69 647.30 (Kelvin) 1131.83 1176.20 1250.48 1455.89 1532.20 1616.11 1682.95 1712.19 1781.51 1928.45 2029.79 2064.96 2132.13 2176.14 2181.46 2186.99 2200.98 2220.52 2228.13 4204.06 4234.53 4392.00 4412.26 4434.16 4483.42 4492.96 4503.30 5033.96 Zero-point correction= 0.121781 (Hartree/Particle) Thermal correction to Energy= 0.127336 Thermal correction to Enthalpy= 0.128280 Thermal correction to Gibbs Free Energy= 0.093927 Sum of electronic and zero-point Energies= -174.356080 Sum of electronic and thermal Energies= -174.350524 Sum of electronic and thermal Enthalpies= -174.349580 Sum of electronic and thermal Free Energies= -174.383933 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.905 18.566 72.302 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.149 Rotational 0.889 2.981 24.446 Vibrational 78.127 12.605 9.707 Vibration 1 0.608 1.935 3.141 Vibration 2 0.647 1.810 1.956 Vibration 3 0.668 1.748 1.671 Vibration 4 0.739 1.544 1.099 Vibration 5 0.809 1.361 0.796 Q Log10(Q) Ln(Q) Total Bot 0.625919D-43 -43.203482 -99.479693 Total V=0 0.648380D+13 12.811830 29.500328 Vib (Bot) 0.714331D-55 -55.146101 -126.978589 Vib (Bot) 1 0.174001D+01 0.240552 0.553892 Vib (Bot) 2 0.897684D+00 -0.046877 -0.107937 Vib (Bot) 3 0.751303D+00 -0.124185 -0.285946 Vib (Bot) 4 0.499851D+00 -0.301160 -0.693446 Vib (Bot) 5 0.381201D+00 -0.418846 -0.964429 Vib (V=0) 0.739965D+01 0.869211 2.001432 Vib (V=0) 1 0.231043D+01 0.363692 0.837432 Vib (V=0) 2 0.152754D+01 0.183992 0.423658 Vib (V=0) 3 0.140247D+01 0.146894 0.338237 Vib (V=0) 4 0.120700D+01 0.081708 0.188139 Vib (V=0) 5 0.112874D+01 0.052594 0.121102 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178461D+08 7.251543 16.697295 Rotational 0.490994D+05 4.691076 10.801601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017314 0.000011385 -0.000028474 2 7 -0.000005208 -0.000029426 0.000021225 3 1 0.000006915 0.000005234 -0.000004589 4 6 -0.000007411 0.000028560 0.000005469 5 1 0.000001235 -0.000001857 -0.000003043 6 1 -0.000004186 -0.000001790 0.000002794 7 1 0.000002879 -0.000004977 0.000002636 8 6 -0.000013418 -0.000004417 -0.000001636 9 1 0.000001443 0.000000736 0.000001686 10 1 0.000002227 0.000001136 -0.000001001 11 1 0.000000701 0.000000520 0.000001371 12 1 -0.000001769 -0.000004467 0.000005258 13 1 -0.000000721 -0.000000639 -0.000001698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029426 RMS 0.000010045 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023725 RMS 0.000005668 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00209 0.00308 0.00461 0.02237 0.04567 Eigenvalues --- 0.04700 0.04726 0.05118 0.06479 0.06574 Eigenvalues --- 0.08647 0.10860 0.11746 0.12679 0.13287 Eigenvalues --- 0.13962 0.16353 0.16575 0.17849 0.23448 Eigenvalues --- 0.24632 0.29280 0.30220 0.30748 0.33065 Eigenvalues --- 0.33740 0.33843 0.34000 0.34046 0.34811 Eigenvalues --- 0.36320 0.37890 0.43768 Angle between quadratic step and forces= 72.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056719 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76814 0.00002 0.00000 0.00013 0.00013 2.76827 R2 2.89098 0.00001 0.00000 0.00003 0.00003 2.89101 R3 2.09508 -0.00001 0.00000 -0.00004 -0.00004 2.09504 R4 2.07287 0.00000 0.00000 -0.00000 -0.00000 2.07287 R5 1.92278 0.00000 0.00000 0.00002 0.00002 1.92280 R6 2.75758 0.00002 0.00000 0.00010 0.00010 2.75768 R7 2.06978 -0.00000 0.00000 -0.00002 -0.00002 2.06976 R8 2.06934 0.00000 0.00000 0.00001 0.00001 2.06935 R9 2.09274 -0.00000 0.00000 -0.00002 -0.00002 2.09272 R10 2.07133 -0.00000 0.00000 -0.00000 -0.00000 2.07132 R11 2.06924 -0.00000 0.00000 -0.00001 -0.00001 2.06923 R12 2.07053 0.00000 0.00000 -0.00000 -0.00000 2.07053 A1 1.96051 -0.00001 0.00000 -0.00007 -0.00007 1.96044 A2 1.96013 0.00000 0.00000 -0.00002 -0.00002 1.96011 A3 1.87202 0.00001 0.00000 0.00001 0.00001 1.87203 A4 1.90484 0.00001 0.00000 0.00007 0.00007 1.90492 A5 1.89994 0.00000 0.00000 -0.00002 -0.00002 1.89993 A6 1.86273 -0.00000 0.00000 0.00002 0.00002 1.86275 A7 1.89384 0.00000 0.00000 -0.00010 -0.00010 1.89374 A8 1.99069 -0.00001 0.00000 -0.00013 -0.00013 1.99056 A9 1.89395 0.00000 0.00000 -0.00009 -0.00009 1.89385 A10 1.92225 -0.00000 0.00000 -0.00008 -0.00008 1.92217 A11 1.90741 0.00000 0.00000 0.00001 0.00001 1.90742 A12 1.99238 -0.00000 0.00000 -0.00001 -0.00001 1.99236 A13 1.87242 0.00000 0.00000 0.00001 0.00001 1.87242 A14 1.87634 0.00000 0.00000 0.00003 0.00003 1.87638 A15 1.88903 0.00000 0.00000 0.00004 0.00004 1.88907 A16 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A17 1.92491 -0.00000 0.00000 -0.00003 -0.00003 1.92488 A18 1.95236 -0.00000 0.00000 -0.00000 -0.00000 1.95236 A19 1.89705 0.00000 0.00000 0.00001 0.00001 1.89706 A20 1.87488 0.00000 0.00000 0.00001 0.00001 1.87489 A21 1.88552 0.00000 0.00000 0.00001 0.00001 1.88553 D1 2.85334 0.00000 0.00000 -0.00020 -0.00020 2.85314 D2 -1.31665 -0.00000 0.00000 -0.00047 -0.00047 -1.31713 D3 -1.27474 0.00000 0.00000 -0.00017 -0.00017 -1.27491 D4 0.83845 -0.00000 0.00000 -0.00044 -0.00044 0.83801 D5 0.76642 0.00000 0.00000 -0.00015 -0.00015 0.76627 D6 2.87961 -0.00000 0.00000 -0.00042 -0.00042 2.87919 D7 -3.07240 -0.00000 0.00000 -0.00015 -0.00015 -3.07256 D8 -0.97532 -0.00000 0.00000 -0.00016 -0.00016 -0.97548 D9 1.12363 -0.00000 0.00000 -0.00017 -0.00017 1.12346 D10 1.02508 0.00000 0.00000 -0.00014 -0.00014 1.02494 D11 3.12216 0.00000 0.00000 -0.00014 -0.00014 3.12202 D12 -1.06207 0.00000 0.00000 -0.00015 -0.00015 -1.06222 D13 -1.00184 -0.00000 0.00000 -0.00019 -0.00019 -1.00203 D14 1.09525 -0.00000 0.00000 -0.00020 -0.00020 1.09505 D15 -3.08899 -0.00000 0.00000 -0.00021 -0.00021 -3.08919 D16 1.20581 -0.00000 0.00000 -0.00094 -0.00094 1.20487 D17 -3.02460 -0.00000 0.00000 -0.00097 -0.00097 -3.02557 D18 -0.90668 -0.00000 0.00000 -0.00091 -0.00091 -0.90760 D19 -2.96424 -0.00001 0.00000 -0.00121 -0.00121 -2.96546 D20 -0.91147 -0.00001 0.00000 -0.00124 -0.00124 -0.91271 D21 1.20645 -0.00000 0.00000 -0.00119 -0.00119 1.20526 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001866 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-1.754285D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4649 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5299 -DE/DX = 0.0 ! ! R3 R(1,12) 1.1086 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0175 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4593 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0953 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0951 -DE/DX = 0.0 ! ! R9 R(4,7) 1.1074 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0961 -DE/DX = 0.0 ! ! R11 R(8,10) 1.095 -DE/DX = 0.0 ! ! R12 R(8,11) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,8) 112.3248 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.3058 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2594 -DE/DX = 0.0 ! ! A4 A(8,1,12) 109.1436 -DE/DX = 0.0 ! ! A5 A(8,1,13) 108.858 -DE/DX = 0.0 ! ! A6 A(12,1,13) 106.7277 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5033 -DE/DX = 0.0 ! ! A8 A(1,2,4) 114.051 -DE/DX = 0.0 ! ! A9 A(3,2,4) 108.5098 -DE/DX = 0.0 ! ! A10 A(2,4,5) 110.1323 -DE/DX = 0.0 ! ! A11 A(2,4,6) 109.2872 -DE/DX = 0.0 ! ! A12 A(2,4,7) 114.154 -DE/DX = 0.0 ! ! A13 A(5,4,6) 107.282 -DE/DX = 0.0 ! ! A14 A(5,4,7) 107.5085 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.2358 -DE/DX = 0.0 ! ! A16 A(1,8,9) 110.4284 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.2874 -DE/DX = 0.0 ! ! A18 A(1,8,11) 111.8619 -DE/DX = 0.0 ! ! A19 A(9,8,10) 108.6938 -DE/DX = 0.0 ! ! A20 A(9,8,11) 107.4233 -DE/DX = 0.0 ! ! A21 A(10,8,11) 108.033 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 163.4728 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) -75.4658 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -73.0472 -DE/DX = 0.0 ! ! D4 D(12,1,2,4) 48.0142 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 43.904 -DE/DX = 0.0 ! ! D6 D(13,1,2,4) 164.9653 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -176.0445 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -55.8906 -DE/DX = 0.0 ! ! D9 D(2,1,8,11) 64.3698 -DE/DX = 0.0 ! ! D10 D(12,1,8,9) 58.7249 -DE/DX = 0.0 ! ! D11 D(12,1,8,10) 178.8788 -DE/DX = 0.0 ! ! D12 D(12,1,8,11) -60.8608 -DE/DX = 0.0 ! ! D13 D(13,1,8,9) -57.4121 -DE/DX = 0.0 ! ! D14 D(13,1,8,10) 62.7418 -DE/DX = 0.0 ! ! D15 D(13,1,8,11) -176.9978 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) 69.034 -DE/DX = 0.0 ! ! D17 D(1,2,4,6) -173.3525 -DE/DX = 0.0 ! ! D18 D(1,2,4,7) -52.0014 -DE/DX = 0.0 ! ! D19 D(3,2,4,5) -169.9082 -DE/DX = 0.0 ! ! D20 D(3,2,4,6) -52.2947 -DE/DX = 0.0 ! ! D21 D(3,2,4,7) 69.0564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.388333D+00 0.987044D+00 0.329242D+01 x 0.302586D+00 0.769096D+00 0.256543D+01 y 0.239611D+00 0.609031D+00 0.203151D+01 z -0.427890D-01 -0.108759D+00 -0.362780D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.404861D+02 0.599942D+01 0.667525D+01 aniso 0.841806D+01 0.124743D+01 0.138795D+01 xx 0.385047D+02 0.570580D+01 0.634856D+01 yx -0.857664D+00 -0.127093D+00 -0.141410D+00 yy 0.385088D+02 0.570642D+01 0.634925D+01 zx 0.115387D+01 0.170986D+00 0.190248D+00 zy 0.313063D+01 0.463912D+00 0.516172D+00 zz 0.444448D+02 0.658603D+01 0.732795D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05870755 -0.04400334 -0.00532421 7 2.07496489 -1.74878435 -0.45672361 1 3.53742890 -1.20733393 0.66804408 6 1.51942918 -4.40259723 0.04615591 1 0.19275528 -5.13265893 -1.36484392 1 3.26091017 -5.50834700 -0.11738223 1 0.69092758 -4.76124144 1.93415412 6 -2.04818885 -0.19663354 -2.09731826 1 -3.54856526 1.19360690 -1.77098592 1 -1.18336332 0.18088395 -3.93886487 1 -2.93987614 -2.06355236 -2.17859493 1 -0.97856843 -0.39377253 1.84423192 1 0.69820451 1.88461899 0.06007287 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.388333D+00 0.987044D+00 0.329242D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.388333D+00 0.987044D+00 0.329242D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.404861D+02 0.599942D+01 0.667525D+01 aniso 0.841806D+01 0.124743D+01 0.138795D+01 xx 0.411505D+02 0.609788D+01 0.678480D+01 yx -0.313803D+01 -0.465008D+00 -0.517391D+00 yy 0.431779D+02 0.639830D+01 0.711907D+01 zx 0.183600D+01 0.272067D+00 0.302716D+00 zy -0.962953D+00 -0.142695D+00 -0.158769D+00 zz 0.371299D+02 0.550208D+01 0.612189D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\30-Sep-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H9N (S)-ethylmethylamine\\0,1\C,-0.0263563774,0.0270155661,-0.00 95286798\N,-0.0915485408,-0.016580334,1.4532068712\H,0.8469802582,-0.1 727396111,1.8138501137\C,-0.6255691676,1.197671425,2.0613319185\H,-1.6 927838125,1.2948338756,1.8349532064\H,-0.5288290683,1.1296580621,3.149 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ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 3 minutes 57.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 57.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:44:38 2019.