Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199159/Gau-1606002.inp" -scrdir="/scratch/webmo-1704971/199159/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1606003. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 3-Jan-2025 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//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; ----------------- C2H7N ethyl amine ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.54 B2 1.52 B3 1.07 B4 1.07 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 D1 180. D2 -60. D3 120. D4 -120. D5 180. D6 -60. D7 60. 8 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,8) 1.09 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(1,10) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,6) 1.09 estimate D2E/DX2 ! ! R7 R(2,7) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.07 estimate D2E/DX2 ! ! R9 R(3,5) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(8,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(8,1,2,7) 60.0 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(9,1,2,6) 60.0 estimate D2E/DX2 ! ! D6 D(9,1,2,7) 180.0 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(10,1,2,6) 180.0 estimate D2E/DX2 ! ! D9 D(10,1,2,7) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 60.0 estimate D2E/DX2 ! ! D13 D(6,2,3,5) 180.0 estimate D2E/DX2 ! ! D14 D(7,2,3,4) -60.0 estimate D2E/DX2 ! ! D15 D(7,2,3,5) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 49 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 7 0 1.433070 0.000000 2.046667 4 1 0 1.433070 0.000000 3.116667 5 1 0 1.937473 -0.873651 1.690000 6 1 0 -0.513831 0.889981 1.903333 7 1 0 -0.513831 -0.889981 1.903333 8 1 0 -1.027662 0.000000 -0.363333 9 1 0 0.513831 0.889981 -0.363333 10 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 N 2.498506 1.520000 0.000000 4 H 3.430350 2.130626 1.070000 0.000000 5 H 2.715358 2.130626 1.070000 1.747303 0.000000 6 H 2.163046 1.090000 2.145468 2.460623 3.027342 7 H 2.163046 1.090000 2.145468 2.460623 2.460623 8 H 1.090000 2.163046 3.444314 4.262112 3.710993 9 H 1.090000 2.163046 2.728583 3.707758 3.058322 10 H 1.090000 2.163046 2.728583 3.707758 2.498640 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 2.488748 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 H 3.059760 2.488748 1.779963 1.779963 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.261824 -0.253771 -0.030143 2 6 0 0.026787 0.584735 0.059228 3 7 0 1.233842 -0.319614 -0.129383 4 1 0 2.129176 0.262985 -0.067288 5 1 0 1.241638 -1.068138 0.635177 6 1 0 0.018845 1.347250 -0.719623 7 1 0 0.081214 1.064221 1.036587 8 1 0 -2.127409 0.394742 0.105111 9 1 0 -1.316251 -0.733257 -1.007502 10 1 0 -1.253882 -1.016287 0.748708 --------------------------------------------------------------------- Rotational constants (GHZ): 31.3934219 8.6697080 7.5765389 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4799343778 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 123 RedAO= T EigKep= 1.22D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=30181237. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -135.217511799 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.30269 -10.19507 -10.15899 -0.85972 -0.72901 Alpha occ. eigenvalues -- -0.60369 -0.47959 -0.45776 -0.42572 -0.37072 Alpha occ. eigenvalues -- -0.36395 -0.35365 -0.24161 Alpha virt. eigenvalues -- -0.00059 0.02500 0.02989 0.04434 0.06902 Alpha virt. eigenvalues -- 0.07462 0.08153 0.10192 0.11683 0.12599 Alpha virt. eigenvalues -- 0.14197 0.16488 0.17414 0.18202 0.20209 Alpha virt. eigenvalues -- 0.20942 0.22216 0.22917 0.23631 0.25480 Alpha virt. eigenvalues -- 0.27916 0.39540 0.42076 0.43876 0.45492 Alpha virt. eigenvalues -- 0.48784 0.50988 0.54539 0.57940 0.58803 Alpha virt. eigenvalues -- 0.60205 0.61975 0.64892 0.67705 0.69114 Alpha virt. eigenvalues -- 0.71132 0.73424 0.76735 0.80389 0.81810 Alpha virt. eigenvalues -- 0.91141 0.92422 0.98423 1.01063 1.04572 Alpha virt. eigenvalues -- 1.14051 1.17595 1.20836 1.23498 1.24947 Alpha virt. eigenvalues -- 1.30681 1.36501 1.38013 1.45113 1.48404 Alpha virt. eigenvalues -- 1.60307 1.67693 1.70253 1.73520 1.75424 Alpha virt. eigenvalues -- 1.82849 1.89401 1.93234 1.96512 2.15327 Alpha virt. eigenvalues -- 2.16174 2.17511 2.20468 2.27879 2.31839 Alpha virt. eigenvalues -- 2.34533 2.34990 2.39521 2.42461 2.50043 Alpha virt. eigenvalues -- 2.55334 2.65358 2.66347 2.67963 2.71317 Alpha virt. eigenvalues -- 2.72487 2.80845 2.85933 3.07763 3.21817 Alpha virt. eigenvalues -- 3.24924 3.30525 3.35614 3.41209 3.43110 Alpha virt. eigenvalues -- 3.44424 3.48593 3.54654 3.57321 3.66491 Alpha virt. eigenvalues -- 4.05734 4.21407 4.22587 4.26603 4.42248 Alpha virt. eigenvalues -- 4.73720 4.78649 4.97618 5.07311 5.08664 Alpha virt. eigenvalues -- 5.18204 5.22051 23.88496 24.00871 35.53945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000074 0.246467 -0.038446 0.018568 -0.019730 -0.049841 2 C 0.246467 4.881801 0.259207 -0.049579 -0.014768 0.441173 3 N -0.038446 0.259207 6.674989 0.381356 0.370243 -0.040363 4 H 0.018568 -0.049579 0.381356 0.483409 -0.041567 -0.005157 5 H -0.019730 -0.014768 0.370243 -0.041567 0.491834 0.007071 6 H -0.049841 0.441173 -0.040363 -0.005157 0.007071 0.602383 7 H -0.049626 0.442100 -0.095052 -0.001830 -0.004050 -0.049044 8 H 0.409907 -0.043149 0.010802 -0.000525 -0.000208 -0.004020 9 H 0.425830 -0.046410 -0.001513 0.000092 0.000026 -0.007137 10 H 0.407072 -0.033262 -0.009998 0.000028 0.005387 0.008240 7 8 9 10 1 C -0.049626 0.409907 0.425830 0.407072 2 C 0.442100 -0.043149 -0.046410 -0.033262 3 N -0.095052 0.010802 -0.001513 -0.009998 4 H -0.001830 -0.000525 0.000092 0.000028 5 H -0.004050 -0.000208 0.000026 0.005387 6 H -0.049044 -0.004020 -0.007137 0.008240 7 H 0.669027 -0.002427 0.008960 -0.008416 8 H -0.002427 0.575086 -0.028618 -0.028518 9 H 0.008960 -0.028618 0.555142 -0.031635 10 H -0.008416 -0.028518 -0.031635 0.590972 Mulliken charges: 1 1 C -0.350275 2 C -0.083580 3 N -0.511225 4 H 0.215204 5 H 0.205761 6 H 0.096696 7 H 0.090358 8 H 0.111669 9 H 0.125262 10 H 0.100129 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013214 2 C 0.103474 3 N -0.090260 Electronic spatial extent (au): = 214.2727 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0441 Y= 0.6866 Z= 1.1872 Tot= 1.3721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1368 YY= -20.8664 ZZ= -21.9576 XY= 0.8321 XZ= 1.7345 YZ= -1.9221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8501 YY= 0.1206 ZZ= -0.9706 XY= 0.8321 XZ= 1.7345 YZ= -1.9221 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9046 YYY= -0.5553 ZZZ= 1.2331 XYY= 1.1592 XXY= 2.8879 XXZ= 1.9011 XZZ= -0.8721 YZZ= 0.2086 YYZ= 1.4747 XYZ= -2.2286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.4622 YYYY= -67.4168 ZZZZ= -42.2970 XXXY= 1.7737 XXXZ= 2.1861 YYYX= -1.1269 YYYZ= -4.4179 ZZZX= 2.8350 ZZZY= -2.1006 XXYY= -41.8318 XXZZ= -41.4728 YYZZ= -17.0074 XXYZ= -3.0837 YYXZ= 2.2011 ZZXY= 1.1702 N-N= 8.147993437785D+01 E-N=-4.768238629220D+02 KE= 1.343563143061D+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 -0.000114529 0.002272103 0.015438317 2 6 0.026512141 -0.007856468 -0.004323793 3 7 -0.004255975 -0.016564270 0.014613174 4 1 0.002172736 -0.005384898 -0.039629253 5 1 -0.019674284 0.029557469 0.018027550 6 1 0.002413263 0.000375948 0.003550717 7 1 -0.007096924 -0.000463185 0.001011488 8 1 -0.000345018 -0.000827710 -0.002880476 9 1 0.000467798 -0.000514684 -0.002233319 10 1 -0.000079208 -0.000594304 -0.003574407 ------------------------------------------------------------------- Cartesian Forces: Max 0.039629253 RMS 0.012676301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039629218 RMS 0.010015374 Search for a local minimum. Step number 1 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.03835 0.04354 0.05409 Eigenvalues --- 0.05720 0.05720 0.08667 0.12375 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21983 Eigenvalues --- 0.28519 0.30367 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.37230 0.37230 RFO step: Lambda=-1.22952232D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03933059 RMS(Int)= 0.00106772 Iteration 2 RMS(Cart)= 0.00079662 RMS(Int)= 0.00035623 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00035623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00675 0.00000 -0.02269 -0.02269 2.88749 R2 2.05980 0.00129 0.00000 0.00357 0.00357 2.06337 R3 2.05980 0.00054 0.00000 0.00151 0.00151 2.06131 R4 2.05980 0.00164 0.00000 0.00455 0.00455 2.06435 R5 2.87238 -0.02284 0.00000 -0.07230 -0.07230 2.80009 R6 2.05980 0.00035 0.00000 0.00098 0.00098 2.06078 R7 2.05980 0.00406 0.00000 0.01127 0.01127 2.07107 R8 2.02201 -0.03963 0.00000 -0.10304 -0.10304 1.91897 R9 2.02201 -0.03942 0.00000 -0.10249 -0.10249 1.91952 A1 1.91063 0.00267 0.00000 0.01578 0.01565 1.92628 A2 1.91063 0.00203 0.00000 0.01262 0.01249 1.92313 A3 1.91063 0.00352 0.00000 0.01934 0.01922 1.92985 A4 1.91063 -0.00204 0.00000 -0.00964 -0.00978 1.90085 A5 1.91063 -0.00333 0.00000 -0.02097 -0.02110 1.88954 A6 1.91063 -0.00286 0.00000 -0.01714 -0.01725 1.89338 A7 1.91063 0.00015 0.00000 0.00492 0.00435 1.91498 A8 1.91063 0.00273 0.00000 0.00704 0.00678 1.91742 A9 1.91063 -0.00119 0.00000 0.00793 0.00709 1.91772 A10 1.91063 -0.00461 0.00000 -0.04998 -0.04973 1.86090 A11 1.91063 0.00444 0.00000 0.05089 0.05065 1.96129 A12 1.91063 -0.00152 0.00000 -0.02080 -0.02023 1.89040 A13 1.91063 0.00219 0.00000 -0.00472 -0.00521 1.90542 A14 1.91063 -0.00091 0.00000 -0.02276 -0.02326 1.88737 A15 1.91063 -0.00440 0.00000 -0.06043 -0.06155 1.84908 D1 3.14159 0.00271 0.00000 0.04105 0.04110 -3.10050 D2 -1.04720 -0.00117 0.00000 -0.01284 -0.01287 -1.06007 D3 1.04720 -0.00209 0.00000 -0.02915 -0.02917 1.01803 D4 -1.04720 0.00310 0.00000 0.04664 0.04669 -1.00051 D5 1.04720 -0.00078 0.00000 -0.00725 -0.00727 1.03992 D6 3.14159 -0.00170 0.00000 -0.02356 -0.02358 3.11801 D7 1.04720 0.00300 0.00000 0.04523 0.04527 1.09247 D8 3.14159 -0.00088 0.00000 -0.00866 -0.00869 3.13290 D9 -1.04720 -0.00180 0.00000 -0.02498 -0.02500 -1.07219 D10 3.14159 0.00198 0.00000 0.01935 0.01885 -3.12275 D11 -1.04720 -0.00262 0.00000 -0.07148 -0.07136 -1.11855 D12 1.04720 0.00137 0.00000 0.03832 0.03765 1.08484 D13 3.14159 -0.00323 0.00000 -0.05251 -0.05256 3.08904 D14 -1.04720 0.00333 0.00000 0.06324 0.06348 -0.98372 D15 1.04720 -0.00127 0.00000 -0.02759 -0.02673 1.02047 Item Value Threshold Converged? Maximum Force 0.039629 0.000450 NO RMS Force 0.010015 0.000300 NO Maximum Displacement 0.130806 0.001800 NO RMS Displacement 0.039749 0.001200 NO Predicted change in Energy=-6.518037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008671 -0.004239 0.015240 2 6 0 0.020896 -0.021792 1.543083 3 7 0 1.418850 0.021055 2.032420 4 1 0 1.417959 -0.009007 3.047447 5 1 0 1.886421 -0.827945 1.728522 6 1 0 -0.471797 0.871783 1.927801 7 1 0 -0.522808 -0.899790 1.910016 8 1 0 -1.017937 0.006525 -0.356485 9 1 0 0.528086 0.880534 -0.355207 10 1 0 0.507611 -0.890775 -0.382837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527993 0.000000 3 N 2.461353 1.481743 0.000000 4 H 3.343710 2.053061 1.015473 0.000000 5 H 2.672036 2.040700 1.015765 1.621629 0.000000 6 H 2.157812 1.090518 2.075868 2.366554 2.913757 7 H 2.162096 1.095962 2.152434 2.419466 2.417123 8 H 1.091887 2.165256 3.412478 4.185759 3.671361 9 H 1.090800 2.162160 2.689409 3.627838 3.017598 10 H 1.092407 2.168223 2.737746 3.656924 2.522479 6 7 8 9 10 6 H 0.000000 7 H 1.772396 0.000000 8 H 2.502978 2.490700 0.000000 9 H 2.492381 3.066784 1.775972 0.000000 10 H 3.066740 2.513766 1.770067 1.771642 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.247782 -0.240943 -0.025590 2 6 0 0.044792 0.570150 0.052772 3 7 0 1.210061 -0.327852 -0.124152 4 1 0 2.064390 0.216408 -0.052824 5 1 0 1.228385 -0.979350 0.654945 6 1 0 0.079774 1.291286 -0.764522 7 1 0 0.082394 1.120738 0.999648 8 1 0 -2.115000 0.416701 0.061897 9 1 0 -1.301624 -0.772377 -0.976655 10 1 0 -1.290811 -0.973682 0.783480 --------------------------------------------------------------------- Rotational constants (GHZ): 32.3467314 8.9054268 7.8067652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.7271711188 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 123 RedAO= T EigKep= 1.18D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199159/Gau-1606003.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999816 0.018494 0.001756 0.004842 Ang= 2.20 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=30181237. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -135.223889036 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0047 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 -0.002300954 0.000774609 0.005054465 2 6 0.009352765 0.002474333 -0.002756558 3 7 -0.006639319 -0.002901782 -0.000786876 4 1 0.001568264 0.000837303 0.000804642 5 1 0.002974924 -0.000108473 0.000168784 6 1 -0.002786376 0.000119716 0.000316328 7 1 -0.002570563 -0.000300924 0.000371170 8 1 0.000006534 -0.000408666 -0.001331310 9 1 0.000266627 -0.000081803 -0.000657916 10 1 0.000128098 -0.000404313 -0.001182729 ------------------------------------------------------------------- Cartesian Forces: Max 0.009352765 RMS 0.002690718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004205976 RMS 0.001282421 Search for a local minimum. Step number 2 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.38D-03 DEPred=-6.52D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 5.0454D-01 7.4198D-01 Trust test= 9.78D-01 RLast= 2.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.04208 0.04624 0.05371 Eigenvalues --- 0.05547 0.05556 0.08801 0.12491 0.15453 Eigenvalues --- 0.16000 0.16000 0.16000 0.16109 0.21928 Eigenvalues --- 0.28185 0.29839 0.34530 0.34813 0.34813 Eigenvalues --- 0.34813 0.34817 0.37213 0.39169 RFO step: Lambda=-5.41657440D-04 EMin= 2.30019673D-03 Quartic linear search produced a step of -0.00975. Iteration 1 RMS(Cart)= 0.01430272 RMS(Int)= 0.00031525 Iteration 2 RMS(Cart)= 0.00026737 RMS(Int)= 0.00019743 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88749 -0.00187 0.00022 -0.00775 -0.00753 2.87996 R2 2.06337 0.00044 -0.00003 0.00146 0.00142 2.06479 R3 2.06131 0.00028 -0.00001 0.00089 0.00088 2.06219 R4 2.06435 0.00082 -0.00004 0.00258 0.00253 2.06688 R5 2.80009 -0.00198 0.00070 -0.01050 -0.00980 2.79029 R6 2.06078 0.00147 -0.00001 0.00423 0.00422 2.06500 R7 2.07107 0.00164 -0.00011 0.00529 0.00518 2.07625 R8 1.91897 0.00078 0.00100 -0.00369 -0.00268 1.91628 R9 1.91952 0.00141 0.00100 -0.00198 -0.00098 1.91854 A1 1.92628 0.00152 -0.00015 0.01114 0.01095 1.93723 A2 1.92313 0.00040 -0.00012 0.00342 0.00327 1.92640 A3 1.92985 0.00087 -0.00019 0.00535 0.00515 1.93500 A4 1.90085 -0.00076 0.00010 -0.00311 -0.00305 1.89780 A5 1.88954 -0.00129 0.00021 -0.00965 -0.00947 1.88006 A6 1.89338 -0.00083 0.00017 -0.00780 -0.00763 1.88575 A7 1.91498 0.00158 -0.00004 0.01258 0.01249 1.92747 A8 1.91742 -0.00090 -0.00007 -0.00681 -0.00702 1.91040 A9 1.91772 -0.00091 -0.00007 -0.00715 -0.00738 1.91034 A10 1.86090 0.00067 0.00048 0.01037 0.01088 1.87178 A11 1.96129 0.00030 -0.00049 0.01200 0.01152 1.97281 A12 1.89040 -0.00077 0.00020 -0.02136 -0.02131 1.86909 A13 1.90542 0.00241 0.00005 0.02222 0.02186 1.92728 A14 1.88737 0.00421 0.00023 0.03247 0.03228 1.91965 A15 1.84908 -0.00151 0.00060 0.00445 0.00419 1.85328 D1 -3.10050 -0.00026 -0.00040 -0.00518 -0.00559 -3.10608 D2 -1.06007 0.00096 0.00013 0.01081 0.01087 -1.04919 D3 1.01803 -0.00110 0.00028 -0.02400 -0.02365 0.99437 D4 -1.00051 0.00003 -0.00046 0.00032 -0.00013 -1.00064 D5 1.03992 0.00125 0.00007 0.01631 0.01633 1.05625 D6 3.11801 -0.00081 0.00023 -0.01850 -0.01819 3.09982 D7 1.09247 -0.00019 -0.00044 -0.00376 -0.00421 1.08825 D8 3.13290 0.00102 0.00008 0.01223 0.01224 -3.13804 D9 -1.07219 -0.00103 0.00024 -0.02258 -0.02228 -1.09447 D10 -3.12275 -0.00091 -0.00018 -0.03469 -0.03511 3.12533 D11 -1.11855 0.00081 0.00070 -0.00048 0.00045 -1.11811 D12 1.08484 -0.00108 -0.00037 -0.03932 -0.03997 1.04487 D13 3.08904 0.00065 0.00051 -0.00511 -0.00442 3.08462 D14 -0.98372 -0.00073 -0.00062 -0.02658 -0.02738 -1.01110 D15 1.02047 0.00099 0.00026 0.00763 0.00818 1.02865 Item Value Threshold Converged? Maximum Force 0.004206 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.042082 0.001800 NO RMS Displacement 0.014195 0.001200 NO Predicted change in Energy=-2.778479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004408 -0.002247 0.017072 2 6 0 0.026355 -0.025730 1.540740 3 7 0 1.416663 0.007377 2.036898 4 1 0 1.430657 0.007195 3.050855 5 1 0 1.908690 -0.832004 1.746942 6 1 0 -0.476320 0.864862 1.925796 7 1 0 -0.538200 -0.896539 1.901464 8 1 0 -1.021205 0.009735 -0.359542 9 1 0 0.525457 0.880678 -0.356840 10 1 0 0.499445 -0.886977 -0.393384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524007 0.000000 3 N 2.464601 1.476559 0.000000 4 H 3.352331 2.062425 1.014054 0.000000 5 H 2.703190 2.058102 1.015247 1.622640 0.000000 6 H 2.150861 1.092750 2.081107 2.374429 2.932510 7 H 2.155253 1.098705 2.157985 2.452394 2.452613 8 H 1.092641 2.170187 3.418499 4.200292 3.705413 9 H 1.091264 2.161362 2.699422 3.632457 3.045079 10 H 1.093748 2.169422 2.747258 3.678245 2.563198 6 7 8 9 10 6 H 0.000000 7 H 1.762656 0.000000 8 H 2.500183 2.483299 0.000000 9 H 2.492836 3.064278 1.775025 0.000000 10 H 3.065885 2.518556 1.765677 1.768224 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.248621 -0.240577 -0.027175 2 6 0 0.043434 0.563498 0.054391 3 7 0 1.212950 -0.321005 -0.119144 4 1 0 2.071991 0.216425 -0.080123 5 1 0 1.260843 -0.987042 0.645596 6 1 0 0.068125 1.295969 -0.756152 7 1 0 0.065747 1.125469 0.998236 8 1 0 -2.121329 0.410482 0.064284 9 1 0 -1.305952 -0.772045 -0.978550 10 1 0 -1.298953 -0.979752 0.777419 --------------------------------------------------------------------- Rotational constants (GHZ): 32.6590026 8.8669496 7.7854802 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.7242292710 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 123 RedAO= T EigKep= 1.17D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199159/Gau-1606003.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001399 -0.000204 -0.001555 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=30181237. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -135.224210072 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0048 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 -0.000057732 0.000105805 0.000991355 2 6 0.003894612 0.000663391 0.000003643 3 7 -0.003805641 -0.000518114 -0.001307470 4 1 -0.000004087 0.000697997 0.001149406 5 1 0.000673388 -0.000533420 -0.000802044 6 1 -0.000402149 0.000052597 0.000333514 7 1 -0.000555177 -0.000347461 0.000312819 8 1 0.000047559 -0.000079815 0.000068159 9 1 0.000120419 0.000068479 -0.000386080 10 1 0.000088809 -0.000109460 -0.000363302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003894612 RMS 0.001116419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003283864 RMS 0.000626137 Search for a local minimum. Step number 3 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.21D-04 DEPred=-2.78D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 8.4853D-01 2.7931D-01 Trust test= 1.16D+00 RLast= 9.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.03548 0.04303 0.05100 Eigenvalues --- 0.05458 0.05527 0.08932 0.12572 0.14739 Eigenvalues --- 0.16000 0.16000 0.16021 0.16741 0.21853 Eigenvalues --- 0.27391 0.30721 0.34676 0.34813 0.34813 Eigenvalues --- 0.34814 0.35033 0.37299 0.39448 RFO step: Lambda=-7.48691837D-05 EMin= 2.28605959D-03 Quartic linear search produced a step of 0.24427. Iteration 1 RMS(Cart)= 0.00706580 RMS(Int)= 0.00011803 Iteration 2 RMS(Cart)= 0.00008999 RMS(Int)= 0.00007890 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87996 -0.00031 -0.00184 -0.00089 -0.00273 2.87722 R2 2.06479 -0.00007 0.00035 -0.00035 -0.00000 2.06479 R3 2.06219 0.00025 0.00021 0.00080 0.00102 2.06321 R4 2.06688 0.00027 0.00062 0.00073 0.00135 2.06824 R5 2.79029 -0.00328 -0.00239 -0.01358 -0.01598 2.77432 R6 2.06500 0.00035 0.00103 0.00076 0.00179 2.06679 R7 2.07625 0.00066 0.00127 0.00197 0.00323 2.07948 R8 1.91628 0.00115 -0.00065 0.00235 0.00170 1.91798 R9 1.91854 0.00100 -0.00024 0.00165 0.00142 1.91995 A1 1.93723 -0.00022 0.00268 -0.00297 -0.00030 1.93693 A2 1.92640 0.00043 0.00080 0.00358 0.00437 1.93076 A3 1.93500 0.00034 0.00126 0.00227 0.00353 1.93853 A4 1.89780 -0.00009 -0.00075 -0.00034 -0.00110 1.89670 A5 1.88006 -0.00013 -0.00231 -0.00108 -0.00340 1.87666 A6 1.88575 -0.00035 -0.00186 -0.00158 -0.00345 1.88230 A7 1.92747 0.00000 0.00305 -0.00031 0.00272 1.93019 A8 1.91040 0.00012 -0.00171 0.00247 0.00071 1.91111 A9 1.91034 0.00001 -0.00180 0.00090 -0.00095 1.90939 A10 1.87178 0.00004 0.00266 -0.00085 0.00181 1.87359 A11 1.97281 0.00005 0.00281 0.00035 0.00317 1.97597 A12 1.86909 -0.00021 -0.00521 -0.00255 -0.00779 1.86130 A13 1.92728 0.00016 0.00534 0.00225 0.00741 1.93469 A14 1.91965 0.00019 0.00788 0.00104 0.00875 1.92840 A15 1.85328 0.00033 0.00102 0.00886 0.00954 1.86281 D1 -3.10608 -0.00006 -0.00136 -0.00334 -0.00470 -3.11079 D2 -1.04919 0.00006 0.00266 -0.00306 -0.00042 -1.04962 D3 0.99437 -0.00012 -0.00578 -0.00419 -0.00996 0.98442 D4 -1.00064 -0.00004 -0.00003 -0.00334 -0.00338 -1.00401 D5 1.05625 0.00008 0.00399 -0.00307 0.00091 1.05716 D6 3.09982 -0.00010 -0.00444 -0.00420 -0.00863 3.09119 D7 1.08825 0.00002 -0.00103 -0.00152 -0.00255 1.08570 D8 -3.13804 0.00014 0.00299 -0.00125 0.00173 -3.13631 D9 -1.09447 -0.00004 -0.00544 -0.00238 -0.00781 -1.10228 D10 3.12533 -0.00029 -0.00858 -0.01818 -0.02685 3.09848 D11 -1.11811 0.00032 0.00011 -0.00538 -0.00518 -1.12329 D12 1.04487 -0.00045 -0.00976 -0.02047 -0.03035 1.01452 D13 3.08462 0.00016 -0.00108 -0.00767 -0.00867 3.07595 D14 -1.01110 -0.00024 -0.00669 -0.01699 -0.02375 -1.03485 D15 1.02865 0.00037 0.00200 -0.00419 -0.00208 1.02657 Item Value Threshold Converged? Maximum Force 0.003284 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.029682 0.001800 NO RMS Displacement 0.007069 0.001200 NO Predicted change in Energy=-4.899158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005648 -0.000865 0.018249 2 6 0 0.030009 -0.028317 1.540368 3 7 0 1.411889 0.000195 2.035265 4 1 0 1.431873 0.022902 3.049768 5 1 0 1.908604 -0.839500 1.751655 6 1 0 -0.474221 0.860728 1.929635 7 1 0 -0.541490 -0.897431 1.899456 8 1 0 -1.020690 0.009532 -0.356428 9 1 0 0.524387 0.882746 -0.358810 10 1 0 0.499941 -0.883642 -0.399158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522562 0.000000 3 N 2.458835 1.468104 0.000000 4 H 3.350342 2.060615 1.014953 0.000000 5 H 2.707258 2.057129 1.015996 1.629756 0.000000 6 H 2.150817 1.093699 2.075834 2.364285 2.932628 7 H 2.154561 1.100415 2.154035 2.462599 2.455231 8 H 1.092639 2.168694 3.411411 4.197310 3.707510 9 H 1.091801 2.163636 2.701509 3.630601 3.055527 10 H 1.094463 2.171216 2.745767 3.685839 2.571435 6 7 8 9 10 6 H 0.000000 7 H 1.759704 0.000000 8 H 2.499850 2.478150 0.000000 9 H 2.496935 3.066739 1.774759 0.000000 10 H 3.068403 2.523568 1.764059 1.767018 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.247238 -0.238469 -0.028547 2 6 0 0.046435 0.559977 0.055637 3 7 0 1.208663 -0.320341 -0.116408 4 1 0 2.071657 0.213649 -0.101427 5 1 0 1.264826 -0.988461 0.646946 6 1 0 0.073503 1.297366 -0.751643 7 1 0 0.066352 1.125175 0.999601 8 1 0 -2.117396 0.415318 0.067627 9 1 0 -1.311235 -0.767679 -0.981370 10 1 0 -1.303529 -0.982024 0.772582 --------------------------------------------------------------------- Rotational constants (GHZ): 32.7943398 8.8936001 7.8125532 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.8342717299 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 123 RedAO= T EigKep= 1.17D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199159/Gau-1606003.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000794 -0.000144 0.000751 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=30181237. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -135.224255498 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0047 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 -0.000127355 -0.000046777 -0.000686554 2 6 -0.000190026 0.000196367 0.000324388 3 7 0.000405619 -0.000226204 0.000405385 4 1 0.000071214 0.000039983 -0.000083730 5 1 -0.000011388 0.000110080 -0.000053392 6 1 -0.000042053 0.000004257 -0.000151207 7 1 -0.000061321 -0.000114210 -0.000121296 8 1 -0.000054812 0.000022339 0.000089520 9 1 -0.000016576 -0.000018178 0.000093171 10 1 0.000026697 0.000032342 0.000183716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686554 RMS 0.000199245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526887 RMS 0.000130213 Search for a local minimum. Step number 4 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.54D-05 DEPred=-4.90D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 5.69D-02 DXNew= 8.4853D-01 1.7067D-01 Trust test= 9.27D-01 RLast= 5.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00231 0.00236 0.03267 0.04215 0.05053 Eigenvalues --- 0.05442 0.05488 0.08858 0.12601 0.15328 Eigenvalues --- 0.16000 0.16014 0.16135 0.16707 0.21699 Eigenvalues --- 0.28509 0.32112 0.34694 0.34813 0.34813 Eigenvalues --- 0.34843 0.35302 0.37331 0.39068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.61609009D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84456 0.15544 Iteration 1 RMS(Cart)= 0.00241438 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87722 0.00032 0.00042 0.00067 0.00109 2.87831 R2 2.06479 0.00002 0.00000 0.00004 0.00004 2.06483 R3 2.06321 -0.00005 -0.00016 0.00002 -0.00014 2.06307 R4 2.06824 -0.00008 -0.00021 -0.00002 -0.00023 2.06800 R5 2.77432 0.00053 0.00248 -0.00113 0.00135 2.77567 R6 2.06679 -0.00003 -0.00028 0.00017 -0.00011 2.06668 R7 2.07948 0.00008 -0.00050 0.00072 0.00022 2.07970 R8 1.91798 -0.00008 -0.00026 0.00005 -0.00022 1.91777 R9 1.91995 -0.00008 -0.00022 -0.00003 -0.00025 1.91970 A1 1.93693 -0.00009 0.00005 -0.00064 -0.00060 1.93634 A2 1.93076 -0.00006 -0.00068 0.00037 -0.00031 1.93045 A3 1.93853 -0.00020 -0.00055 -0.00061 -0.00116 1.93737 A4 1.89670 0.00008 0.00017 0.00039 0.00056 1.89726 A5 1.87666 0.00016 0.00053 0.00050 0.00103 1.87769 A6 1.88230 0.00012 0.00054 0.00004 0.00058 1.88288 A7 1.93019 0.00018 -0.00042 0.00099 0.00057 1.93076 A8 1.91111 -0.00013 -0.00011 -0.00057 -0.00068 1.91043 A9 1.90939 -0.00018 0.00015 -0.00170 -0.00155 1.90783 A10 1.87359 0.00005 -0.00028 0.00121 0.00093 1.87452 A11 1.97597 0.00000 -0.00049 0.00058 0.00009 1.97607 A12 1.86130 0.00008 0.00121 -0.00054 0.00067 1.86197 A13 1.93469 0.00014 -0.00115 0.00214 0.00100 1.93569 A14 1.92840 0.00000 -0.00136 0.00140 0.00005 1.92845 A15 1.86281 -0.00000 -0.00148 0.00230 0.00084 1.86365 D1 -3.11079 -0.00003 0.00073 -0.00295 -0.00222 -3.11300 D2 -1.04962 0.00005 0.00007 -0.00122 -0.00115 -1.05077 D3 0.98442 -0.00003 0.00155 -0.00317 -0.00163 0.98279 D4 -1.00401 -0.00002 0.00052 -0.00264 -0.00212 -1.00613 D5 1.05716 0.00006 -0.00014 -0.00091 -0.00105 1.05611 D6 3.09119 -0.00002 0.00134 -0.00287 -0.00152 3.08967 D7 1.08570 -0.00004 0.00040 -0.00275 -0.00235 1.08335 D8 -3.13631 0.00004 -0.00027 -0.00102 -0.00129 -3.13761 D9 -1.10228 -0.00004 0.00121 -0.00298 -0.00176 -1.10404 D10 3.09848 -0.00000 0.00417 0.00163 0.00581 3.10429 D11 -1.12329 0.00008 0.00081 0.00671 0.00751 -1.11578 D12 1.01452 0.00003 0.00472 0.00102 0.00575 1.02027 D13 3.07595 0.00011 0.00135 0.00610 0.00744 3.08339 D14 -1.03485 -0.00010 0.00369 0.00057 0.00427 -1.03058 D15 1.02657 -0.00002 0.00032 0.00565 0.00597 1.03254 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.008520 0.001800 NO RMS Displacement 0.002414 0.001200 NO Predicted change in Energy=-1.808461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005603 -0.001137 0.018033 2 6 0 0.029703 -0.027099 1.540759 3 7 0 1.411934 0.000204 2.036867 4 1 0 1.432293 0.018393 3.051338 5 1 0 1.909872 -0.836985 1.748512 6 1 0 -0.474552 0.862595 1.928342 7 1 0 -0.542811 -0.896022 1.899039 8 1 0 -1.020913 0.007875 -0.356249 9 1 0 0.523664 0.882605 -0.359441 10 1 0 0.501156 -0.884080 -0.397201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523138 0.000000 3 N 2.460379 1.468820 0.000000 4 H 3.352129 2.061839 1.014838 0.000000 5 H 2.705447 2.057697 1.015863 1.630064 0.000000 6 H 2.150782 1.093640 2.077096 2.368513 2.933665 7 H 2.154011 1.100529 2.154819 2.462719 2.458007 8 H 1.092658 2.168791 3.412596 4.198807 3.705848 9 H 1.091729 2.163866 2.703691 3.633989 3.053199 10 H 1.094341 2.170801 2.745207 3.684277 2.567252 6 7 8 9 10 6 H 0.000000 7 H 1.760186 0.000000 8 H 2.499683 2.476274 0.000000 9 H 2.496154 3.066205 1.775072 0.000000 10 H 3.067741 2.522445 1.764641 1.767232 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.247737 -0.238843 -0.028403 2 6 0 0.046255 0.560242 0.055251 3 7 0 1.209734 -0.319669 -0.116525 4 1 0 2.073043 0.213429 -0.096510 5 1 0 1.262481 -0.991895 0.643282 6 1 0 0.071886 1.297700 -0.751934 7 1 0 0.064918 1.124844 0.999730 8 1 0 -2.117619 0.415029 0.069876 9 1 0 -1.312433 -0.766659 -0.981869 10 1 0 -1.301527 -0.983165 0.772016 --------------------------------------------------------------------- Rotational constants (GHZ): 32.7894322 8.8866953 7.8057951 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.8139487724 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 123 RedAO= T EigKep= 1.17D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199159/Gau-1606003.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000412 0.000000 -0.000108 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=30181237. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -135.224257436 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0047 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 0.000023163 0.000006395 -0.000214016 2 6 -0.000001465 -0.000001261 0.000187742 3 7 -0.000033578 -0.000025191 0.000011765 4 1 -0.000007372 0.000019585 -0.000031472 5 1 -0.000012533 0.000010334 -0.000019424 6 1 0.000018028 -0.000004775 -0.000028422 7 1 0.000008342 -0.000018250 -0.000023996 8 1 0.000011067 0.000012366 0.000060718 9 1 -0.000006636 -0.000004216 0.000010735 10 1 0.000000985 0.000005013 0.000046370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214016 RMS 0.000055991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096171 RMS 0.000028188 Search for a local minimum. Step number 5 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.94D-06 DEPred=-1.81D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9515D-02 Trust test= 1.07D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.00246 0.03198 0.04167 0.05059 Eigenvalues --- 0.05447 0.05516 0.08511 0.12609 0.14435 Eigenvalues --- 0.15541 0.16000 0.16090 0.16745 0.21870 Eigenvalues --- 0.27261 0.33038 0.34661 0.34757 0.34813 Eigenvalues --- 0.34831 0.37220 0.37625 0.39315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.97062114D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95477 0.03868 0.00655 Iteration 1 RMS(Cart)= 0.00032138 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87831 0.00010 -0.00003 0.00044 0.00041 2.87872 R2 2.06483 -0.00003 -0.00000 -0.00009 -0.00009 2.06473 R3 2.06307 -0.00001 -0.00000 -0.00004 -0.00004 2.06303 R4 2.06800 -0.00002 0.00000 -0.00007 -0.00007 2.06793 R5 2.77567 -0.00006 0.00004 -0.00019 -0.00014 2.77552 R6 2.06668 -0.00002 -0.00001 -0.00006 -0.00007 2.06661 R7 2.07970 0.00000 -0.00003 0.00006 0.00003 2.07972 R8 1.91777 -0.00003 -0.00000 -0.00010 -0.00010 1.91766 R9 1.91970 -0.00001 0.00000 -0.00004 -0.00004 1.91967 A1 1.93634 -0.00007 0.00003 -0.00052 -0.00049 1.93585 A2 1.93045 0.00001 -0.00001 0.00009 0.00008 1.93053 A3 1.93737 -0.00004 0.00003 -0.00037 -0.00034 1.93703 A4 1.89726 0.00003 -0.00002 0.00019 0.00017 1.89743 A5 1.87769 0.00005 -0.00002 0.00039 0.00036 1.87806 A6 1.88288 0.00002 -0.00000 0.00025 0.00025 1.88313 A7 1.93076 -0.00003 -0.00004 -0.00011 -0.00015 1.93061 A8 1.91043 -0.00001 0.00003 -0.00020 -0.00018 1.91025 A9 1.90783 -0.00001 0.00008 -0.00031 -0.00024 1.90760 A10 1.87452 0.00001 -0.00005 0.00021 0.00015 1.87467 A11 1.97607 0.00002 -0.00002 0.00015 0.00012 1.97619 A12 1.86197 0.00001 0.00002 0.00029 0.00031 1.86228 A13 1.93569 -0.00000 -0.00009 0.00025 0.00016 1.93585 A14 1.92845 -0.00002 -0.00006 0.00008 0.00002 1.92846 A15 1.86365 0.00002 -0.00010 0.00042 0.00033 1.86398 D1 -3.11300 0.00000 0.00013 0.00037 0.00050 -3.11251 D2 -1.05077 -0.00000 0.00005 0.00043 0.00048 -1.05029 D3 0.98279 0.00001 0.00014 0.00048 0.00061 0.98341 D4 -1.00613 -0.00000 0.00012 0.00032 0.00044 -1.00569 D5 1.05611 -0.00001 0.00004 0.00038 0.00042 1.05653 D6 3.08967 0.00000 0.00013 0.00043 0.00056 3.09023 D7 1.08335 0.00001 0.00012 0.00046 0.00058 1.08393 D8 -3.13761 0.00000 0.00005 0.00052 0.00057 -3.13704 D9 -1.10404 0.00001 0.00013 0.00057 0.00070 -1.10334 D10 3.10429 -0.00001 -0.00009 -0.00029 -0.00037 3.10392 D11 -1.11578 0.00001 -0.00031 0.00045 0.00014 -1.11564 D12 1.02027 0.00001 -0.00006 -0.00010 -0.00016 1.02011 D13 3.08339 0.00002 -0.00028 0.00063 0.00035 3.08374 D14 -1.03058 -0.00002 -0.00004 -0.00067 -0.00071 -1.03129 D15 1.03254 -0.00001 -0.00026 0.00006 -0.00019 1.03235 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000875 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-9.852646D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4688 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1005 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0148 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0159 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.944 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 110.6068 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.003 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.705 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5839 -DE/DX = 0.0001 ! ! A6 A(9,1,10) 107.8809 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6245 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4595 -DE/DX = 0.0 ! ! A9 A(1,2,7) 109.3107 -DE/DX = 0.0 ! ! A10 A(3,2,6) 107.4021 -DE/DX = 0.0 ! ! A11 A(3,2,7) 113.2203 -DE/DX = 0.0 ! ! A12 A(6,2,7) 106.683 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.9068 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.4919 -DE/DX = 0.0 ! ! A15 A(4,3,5) 106.7794 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.3619 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -60.2047 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 56.3099 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -57.6468 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 60.5104 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) 177.025 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 62.0712 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) -179.7715 -DE/DX = 0.0 ! ! D9 D(10,1,2,7) -63.257 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.8627 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -63.9295 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 58.4572 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) 176.6651 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) -59.0479 -DE/DX = 0.0 ! ! D15 D(7,2,3,5) 59.16 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005603 -0.001137 0.018033 2 6 0 0.029703 -0.027099 1.540759 3 7 0 1.411934 0.000204 2.036867 4 1 0 1.432293 0.018393 3.051338 5 1 0 1.909872 -0.836985 1.748512 6 1 0 -0.474552 0.862595 1.928342 7 1 0 -0.542811 -0.896022 1.899039 8 1 0 -1.020913 0.007875 -0.356249 9 1 0 0.523664 0.882605 -0.359441 10 1 0 0.501156 -0.884080 -0.397201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523138 0.000000 3 N 2.460379 1.468820 0.000000 4 H 3.352129 2.061839 1.014838 0.000000 5 H 2.705447 2.057697 1.015863 1.630064 0.000000 6 H 2.150782 1.093640 2.077096 2.368513 2.933665 7 H 2.154011 1.100529 2.154819 2.462719 2.458007 8 H 1.092658 2.168791 3.412596 4.198807 3.705848 9 H 1.091729 2.163866 2.703691 3.633989 3.053199 10 H 1.094341 2.170801 2.745207 3.684277 2.567252 6 7 8 9 10 6 H 0.000000 7 H 1.760186 0.000000 8 H 2.499683 2.476274 0.000000 9 H 2.496154 3.066205 1.775072 0.000000 10 H 3.067741 2.522445 1.764641 1.767232 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.247737 -0.238843 -0.028403 2 6 0 0.046255 0.560242 0.055251 3 7 0 1.209734 -0.319669 -0.116525 4 1 0 2.073043 0.213429 -0.096510 5 1 0 1.262481 -0.991895 0.643282 6 1 0 0.071886 1.297700 -0.751934 7 1 0 0.064918 1.124844 0.999730 8 1 0 -2.117619 0.415029 0.069876 9 1 0 -1.312433 -0.766659 -0.981869 10 1 0 -1.301527 -0.983165 0.772016 --------------------------------------------------------------------- Rotational constants (GHZ): 32.7894322 8.8866953 7.8057951 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.29273 -10.19208 -10.15677 -0.88202 -0.73293 Alpha occ. eigenvalues -- -0.60619 -0.49184 -0.46610 -0.42748 -0.37207 Alpha occ. eigenvalues -- -0.36753 -0.34932 -0.24379 Alpha virt. eigenvalues -- 0.00148 0.02622 0.03113 0.04433 0.07104 Alpha virt. eigenvalues -- 0.07551 0.08183 0.10212 0.11964 0.12826 Alpha virt. eigenvalues -- 0.14480 0.16877 0.17429 0.19517 0.20276 Alpha virt. eigenvalues -- 0.22274 0.23013 0.23401 0.24297 0.26135 Alpha virt. eigenvalues -- 0.28339 0.39639 0.42206 0.44230 0.45870 Alpha virt. eigenvalues -- 0.49507 0.51780 0.55307 0.58240 0.59700 Alpha virt. eigenvalues -- 0.60944 0.62420 0.65486 0.69239 0.70421 Alpha virt. eigenvalues -- 0.72118 0.73487 0.76408 0.79955 0.81707 Alpha virt. eigenvalues -- 0.91083 0.91863 0.98255 1.01359 1.05284 Alpha virt. eigenvalues -- 1.14027 1.17357 1.20690 1.24802 1.26036 Alpha virt. eigenvalues -- 1.30433 1.38621 1.40315 1.46227 1.50285 Alpha virt. eigenvalues -- 1.65258 1.68635 1.71184 1.73510 1.78773 Alpha virt. eigenvalues -- 1.84229 1.91952 1.96485 1.98880 2.14776 Alpha virt. eigenvalues -- 2.17202 2.18775 2.24112 2.28746 2.33537 Alpha virt. eigenvalues -- 2.35777 2.37340 2.42924 2.44886 2.56509 Alpha virt. eigenvalues -- 2.59592 2.65706 2.67531 2.70561 2.72092 Alpha virt. eigenvalues -- 2.73211 2.80883 2.85515 3.09994 3.24422 Alpha virt. eigenvalues -- 3.25792 3.32885 3.35999 3.43321 3.43983 Alpha virt. eigenvalues -- 3.45865 3.49973 3.55179 3.57946 3.65152 Alpha virt. eigenvalues -- 4.09878 4.21284 4.22151 4.25179 4.47262 Alpha virt. eigenvalues -- 4.79997 4.87573 4.98743 5.07499 5.09208 Alpha virt. eigenvalues -- 5.22027 5.29248 23.90238 24.01560 35.62454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994166 0.253634 -0.037743 0.019837 -0.020683 -0.049331 2 C 0.253634 4.877500 0.260314 -0.052186 -0.016870 0.443951 3 N -0.037743 0.260314 6.624567 0.398160 0.382151 -0.048734 4 H 0.019837 -0.052186 0.398160 0.479196 -0.046824 -0.007219 5 H -0.020683 -0.016870 0.382151 -0.046824 0.492548 0.009079 6 H -0.049331 0.443951 -0.048734 -0.007219 0.009079 0.615861 7 H -0.049716 0.443031 -0.098266 -0.000434 -0.003506 -0.052232 8 H 0.408790 -0.040725 0.010653 -0.000520 -0.000168 -0.004721 9 H 0.427954 -0.048534 -0.000685 0.000107 -0.000036 -0.007654 10 H 0.408368 -0.034285 -0.010592 -0.000042 0.005419 0.008699 7 8 9 10 1 C -0.049716 0.408790 0.427954 0.408368 2 C 0.443031 -0.040725 -0.048534 -0.034285 3 N -0.098266 0.010653 -0.000685 -0.010592 4 H -0.000434 -0.000520 0.000107 -0.000042 5 H -0.003506 -0.000168 -0.000036 0.005419 6 H -0.052232 -0.004721 -0.007654 0.008699 7 H 0.678917 -0.001967 0.009035 -0.008476 8 H -0.001967 0.576728 -0.028549 -0.030270 9 H 0.009035 -0.028549 0.557143 -0.033282 10 H -0.008476 -0.030270 -0.033282 0.593516 Mulliken charges: 1 1 C -0.355275 2 C -0.085830 3 N -0.479824 4 H 0.209926 5 H 0.198890 6 H 0.092301 7 H 0.083615 8 H 0.110750 9 H 0.124501 10 H 0.100945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019079 2 C 0.090087 3 N -0.071008 Electronic spatial extent (au): = 209.8378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1378 Y= 0.6582 Z= 1.1388 Tot= 1.3225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7397 YY= -21.1134 ZZ= -21.7982 XY= 0.8107 XZ= 1.6160 YZ= -1.8567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1441 YY= -0.2296 ZZ= -0.9144 XY= 0.8107 XZ= 1.6160 YZ= -1.8567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6865 YYY= -0.4219 ZZZ= 1.1596 XYY= 1.0721 XXY= 2.2496 XXZ= 1.7963 XZZ= -0.2774 YZZ= 0.0359 YYZ= 1.4402 XYZ= -2.2420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.7769 YYYY= -66.4877 ZZZZ= -41.8458 XXXY= 0.7939 XXXZ= 2.0953 YYYX= -0.7785 YYYZ= -3.9272 ZZZX= 2.6554 ZZZY= -2.2977 XXYY= -40.8022 XXZZ= -39.8991 YYZZ= -16.7521 XXYZ= -3.1731 YYXZ= 2.0762 ZZXY= 1.0726 N-N= 8.281394877244D+01 E-N=-4.796218530754D+02 KE= 1.345850311989D+02 B after Tr= -0.003020 0.007697 -0.002871 Rot= 0.999995 0.001587 0.000048 0.002607 Ang= 0.35 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.52313849 B2=1.46882019 B3=1.01483802 B4=1.01586264 B5=1.09364 B6=1.1005294 B7=1.0926584 B8=1.09172913 B9=1.09434068 A1=110.62446044 A2=110.90681826 A3=110.49186968 A4=109.45946839 A5=109.31071678 A6=110.94395038 A7=110.60680551 A8=111.00304034 D1=177.86268043 D2=-63.92945912 D3=118.1572356 D4=-125.32820714 D5=-178.36189275 D6=-57.64680475 D7=62.07122748 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H7N1\BESSELMAN\03-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C2H7N ethy l amine\\0,1\C,0.0056028441,-0.0011369437,0.0180325658\C,0.0297027691, -0.0270985241,1.540759083\N,1.4119342966,0.0002040157,2.0368672512\H,1 .432293213,0.0183933676,3.0513379804\H,1.9098723904,-0.8369852114,1.74 85120085\H,-0.474551804,0.862595255,1.9283423183\H,-0.5428108914,-0.89 6022297,1.8990390631\H,-1.020912987,0.0078747402,-0.3562486403\H,0.523 6639426,0.8826046726,-0.3594405389\H,0.5011564382,-0.8840804166,-0.397 2010912\\Version=ES64L-G16RevC.01\State=1-A\HF=-135.2242574\RMSD=8.695 e-09\RMSF=5.599e-05\Dipole=-0.23965,-0.4146715,0.2032927\Quadrupole=-0 .8503916,-0.2683134,1.118705,-1.7825388,0.2608674,-0.2256745\PG=C01 [X (C2H7N1)]\\@ The archive entry for this job was punched. WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 2 minutes 10.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 11.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 3 16:58:25 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/199159/Gau-1606003.chk" ----------------- C2H7N ethyl amine ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0056028441,-0.0011369437,0.0180325658 C,0,0.0297027691,-0.0270985241,1.540759083 N,0,1.4119342966,0.0002040157,2.0368672512 H,0,1.432293213,0.0183933676,3.0513379804 H,0,1.9098723904,-0.8369852114,1.7485120085 H,0,-0.474551804,0.862595255,1.9283423183 H,0,-0.5428108914,-0.896022297,1.8990390631 H,0,-1.020912987,0.0078747402,-0.3562486403 H,0,0.5236639426,0.8826046726,-0.3594405389 H,0,0.5011564382,-0.8840804166,-0.3972010912 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0927 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0943 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4688 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0936 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.1005 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0148 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0159 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 110.944 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.6068 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 111.003 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 108.705 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 107.5839 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.8809 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.6245 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.4595 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 109.3107 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 107.4021 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 113.2203 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 106.683 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.9068 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.4919 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 106.7794 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -178.3619 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,6) -60.2047 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) 56.3099 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -57.6468 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,6) 60.5104 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,7) 177.025 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 62.0712 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,6) -179.7715 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,7) -63.257 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 177.8627 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -63.9295 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) 58.4572 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,5) 176.6651 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) -59.0479 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,5) 59.16 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 0.005603 -0.001137 0.018033 2 6 0 0.029703 -0.027099 1.540759 3 7 0 1.411934 0.000204 2.036867 4 1 0 1.432293 0.018393 3.051338 5 1 0 1.909872 -0.836985 1.748512 6 1 0 -0.474552 0.862595 1.928342 7 1 0 -0.542811 -0.896022 1.899039 8 1 0 -1.020913 0.007875 -0.356249 9 1 0 0.523664 0.882605 -0.359441 10 1 0 0.501156 -0.884080 -0.397201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523138 0.000000 3 N 2.460379 1.468820 0.000000 4 H 3.352129 2.061839 1.014838 0.000000 5 H 2.705447 2.057697 1.015863 1.630064 0.000000 6 H 2.150782 1.093640 2.077096 2.368513 2.933665 7 H 2.154011 1.100529 2.154819 2.462719 2.458007 8 H 1.092658 2.168791 3.412596 4.198807 3.705848 9 H 1.091729 2.163866 2.703691 3.633989 3.053199 10 H 1.094341 2.170801 2.745207 3.684277 2.567252 6 7 8 9 10 6 H 0.000000 7 H 1.760186 0.000000 8 H 2.499683 2.476274 0.000000 9 H 2.496154 3.066205 1.775072 0.000000 10 H 3.067741 2.522445 1.764641 1.767232 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.247737 -0.238843 -0.028403 2 6 0 0.046255 0.560242 0.055251 3 7 0 1.209734 -0.319669 -0.116525 4 1 0 2.073043 0.213429 -0.096510 5 1 0 1.262481 -0.991895 0.643282 6 1 0 0.071886 1.297700 -0.751934 7 1 0 0.064918 1.124844 0.999730 8 1 0 -2.117619 0.415029 0.069876 9 1 0 -1.312433 -0.766659 -0.981869 10 1 0 -1.301527 -0.983165 0.772016 --------------------------------------------------------------------- Rotational constants (GHZ): 32.7894322 8.8866953 7.8057951 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.8139487724 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 123 RedAO= T EigKep= 1.17D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199159/Gau-1606003.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=30181237. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -135.224257436 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 123 NOA= 13 NOB= 13 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.30365472D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=30185687. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 4.33D-15 3.03D-09 XBig12= 2.17D+01 1.20D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.33D-15 3.03D-09 XBig12= 1.32D+00 2.84D-01. 30 vectors produced by pass 2 Test12= 4.33D-15 3.03D-09 XBig12= 2.00D-02 2.33D-02. 30 vectors produced by pass 3 Test12= 4.33D-15 3.03D-09 XBig12= 4.55D-05 1.36D-03. 30 vectors produced by pass 4 Test12= 4.33D-15 3.03D-09 XBig12= 4.73D-08 3.72D-05. 12 vectors produced by pass 5 Test12= 4.33D-15 3.03D-09 XBig12= 3.04D-11 9.53D-07. 3 vectors produced by pass 6 Test12= 4.33D-15 3.03D-09 XBig12= 2.10D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 165 with 33 vectors. Isotropic polarizability for W= 0.000000 36.29 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.29273 -10.19208 -10.15677 -0.88202 -0.73293 Alpha occ. eigenvalues -- -0.60619 -0.49184 -0.46610 -0.42748 -0.37207 Alpha occ. eigenvalues -- -0.36753 -0.34932 -0.24379 Alpha virt. eigenvalues -- 0.00148 0.02622 0.03113 0.04433 0.07104 Alpha virt. eigenvalues -- 0.07551 0.08183 0.10212 0.11964 0.12826 Alpha virt. eigenvalues -- 0.14480 0.16877 0.17429 0.19517 0.20276 Alpha virt. eigenvalues -- 0.22274 0.23013 0.23401 0.24297 0.26135 Alpha virt. eigenvalues -- 0.28339 0.39639 0.42206 0.44230 0.45870 Alpha virt. eigenvalues -- 0.49507 0.51780 0.55307 0.58240 0.59700 Alpha virt. eigenvalues -- 0.60944 0.62420 0.65486 0.69239 0.70421 Alpha virt. eigenvalues -- 0.72118 0.73487 0.76408 0.79955 0.81707 Alpha virt. eigenvalues -- 0.91083 0.91863 0.98255 1.01359 1.05284 Alpha virt. eigenvalues -- 1.14027 1.17357 1.20690 1.24802 1.26036 Alpha virt. eigenvalues -- 1.30433 1.38621 1.40315 1.46227 1.50285 Alpha virt. eigenvalues -- 1.65258 1.68635 1.71184 1.73510 1.78773 Alpha virt. eigenvalues -- 1.84229 1.91952 1.96485 1.98880 2.14776 Alpha virt. eigenvalues -- 2.17202 2.18775 2.24112 2.28746 2.33537 Alpha virt. eigenvalues -- 2.35777 2.37340 2.42924 2.44886 2.56509 Alpha virt. eigenvalues -- 2.59592 2.65706 2.67531 2.70561 2.72092 Alpha virt. eigenvalues -- 2.73211 2.80883 2.85516 3.09994 3.24422 Alpha virt. eigenvalues -- 3.25792 3.32885 3.35999 3.43321 3.43983 Alpha virt. eigenvalues -- 3.45865 3.49973 3.55179 3.57946 3.65152 Alpha virt. eigenvalues -- 4.09878 4.21284 4.22151 4.25179 4.47262 Alpha virt. eigenvalues -- 4.79997 4.87573 4.98743 5.07499 5.09208 Alpha virt. eigenvalues -- 5.22027 5.29248 23.90238 24.01560 35.62454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994165 0.253634 -0.037743 0.019837 -0.020683 -0.049331 2 C 0.253634 4.877500 0.260314 -0.052186 -0.016870 0.443951 3 N -0.037743 0.260314 6.624567 0.398160 0.382151 -0.048734 4 H 0.019837 -0.052186 0.398160 0.479196 -0.046824 -0.007219 5 H -0.020683 -0.016870 0.382151 -0.046824 0.492548 0.009079 6 H -0.049331 0.443951 -0.048734 -0.007219 0.009079 0.615861 7 H -0.049716 0.443031 -0.098266 -0.000434 -0.003506 -0.052232 8 H 0.408790 -0.040725 0.010653 -0.000520 -0.000168 -0.004721 9 H 0.427954 -0.048534 -0.000685 0.000107 -0.000036 -0.007654 10 H 0.408368 -0.034285 -0.010592 -0.000042 0.005419 0.008699 7 8 9 10 1 C -0.049716 0.408790 0.427954 0.408368 2 C 0.443031 -0.040725 -0.048534 -0.034285 3 N -0.098266 0.010653 -0.000685 -0.010592 4 H -0.000434 -0.000520 0.000107 -0.000042 5 H -0.003506 -0.000168 -0.000036 0.005419 6 H -0.052232 -0.004721 -0.007654 0.008699 7 H 0.678917 -0.001967 0.009035 -0.008476 8 H -0.001967 0.576728 -0.028549 -0.030270 9 H 0.009035 -0.028549 0.557143 -0.033282 10 H -0.008476 -0.030270 -0.033282 0.593516 Mulliken charges: 1 1 C -0.355275 2 C -0.085829 3 N -0.479824 4 H 0.209926 5 H 0.198890 6 H 0.092301 7 H 0.083615 8 H 0.110750 9 H 0.124501 10 H 0.100945 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019079 2 C 0.090087 3 N -0.071008 APT charges: 1 1 C 0.053091 2 C 0.381922 3 N -0.481255 4 H 0.129703 5 H 0.127217 6 H -0.045816 7 H -0.106953 8 H -0.018728 9 H -0.010141 10 H -0.029039 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004817 2 C 0.229152 3 N -0.224335 Electronic spatial extent (au): = 209.8378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1378 Y= 0.6582 Z= 1.1388 Tot= 1.3225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7397 YY= -21.1134 ZZ= -21.7982 XY= 0.8107 XZ= 1.6160 YZ= -1.8567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1441 YY= -0.2296 ZZ= -0.9144 XY= 0.8107 XZ= 1.6160 YZ= -1.8567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6865 YYY= -0.4218 ZZZ= 1.1596 XYY= 1.0721 XXY= 2.2496 XXZ= 1.7963 XZZ= -0.2774 YZZ= 0.0359 YYZ= 1.4402 XYZ= -2.2420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.7770 YYYY= -66.4877 ZZZZ= -41.8458 XXXY= 0.7939 XXXZ= 2.0953 YYYX= -0.7785 YYYZ= -3.9272 ZZZX= 2.6554 ZZZY= -2.2977 XXYY= -40.8022 XXZZ= -39.8991 YYZZ= -16.7521 XXYZ= -3.1731 YYXZ= 2.0762 ZZXY= 1.0726 N-N= 8.281394877244D+01 E-N=-4.796218477095D+02 KE= 1.345850292869D+02 Exact polarizability: 39.456 -0.331 35.625 -0.199 0.758 33.787 Approx polarizability: 47.315 -0.659 47.500 -0.368 0.102 46.266 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 --- -10.3459 0.0010 0.0011 0.0012 1.4141 4.1616 Low frequencies --- 235.2246 268.0636 413.8468 Diagonal vibrational polarizability: 9.2227342 10.5429477 7.4284173 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 -- 235.2243 268.0634 413.8468 Red. masses -- 1.0653 1.1218 2.3159 Frc consts -- 0.0347 0.0475 0.2337 IR Inten -- 25.7438 14.8650 9.3651 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.03 -0.01 0.02 -0.18 0.05 0.02 2 6 -0.00 0.02 0.01 0.00 0.03 -0.08 -0.01 -0.17 -0.05 3 7 -0.00 0.03 -0.05 -0.01 0.01 0.03 0.20 0.07 0.00 4 1 0.03 -0.04 0.49 0.03 -0.08 0.47 0.04 0.32 0.34 5 1 -0.29 -0.34 -0.35 -0.33 -0.21 -0.14 0.23 -0.06 -0.11 6 1 -0.03 0.04 0.03 -0.01 -0.04 -0.15 -0.04 -0.17 -0.05 7 1 0.01 -0.02 0.03 -0.01 0.12 -0.13 -0.05 -0.13 -0.07 8 1 -0.00 0.01 -0.34 0.01 -0.11 0.46 0.07 0.36 0.11 9 1 0.20 -0.31 0.17 -0.22 0.24 -0.10 -0.49 0.10 0.01 10 1 -0.13 0.24 0.25 0.31 -0.25 -0.17 -0.38 0.07 0.03 4 5 6 A A A Frequencies -- 802.5125 850.2542 896.6458 Red. masses -- 1.1007 1.3317 2.0900 Frc consts -- 0.4177 0.5672 0.9900 IR Inten -- 43.8314 94.0496 7.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.03 0.02 0.04 0.21 0.04 0.01 2 6 0.01 -0.02 0.06 -0.03 0.04 0.03 -0.03 -0.16 -0.02 3 7 -0.02 0.04 0.02 0.05 -0.09 -0.09 -0.13 0.04 -0.02 4 1 0.06 -0.09 -0.22 -0.13 0.24 0.46 -0.30 0.31 0.22 5 1 0.09 -0.27 -0.28 -0.03 0.37 0.36 -0.08 0.24 0.16 6 1 -0.16 -0.37 -0.28 -0.16 -0.08 -0.08 -0.20 -0.14 -0.01 7 1 0.10 0.41 -0.20 0.28 0.14 -0.04 -0.07 -0.15 -0.01 8 1 0.04 0.06 -0.14 -0.16 -0.13 -0.15 0.51 0.44 0.01 9 1 0.23 0.24 -0.13 0.33 0.19 -0.08 -0.01 0.15 -0.04 10 1 -0.30 -0.20 -0.17 -0.13 -0.18 -0.15 -0.11 0.07 0.02 7 8 9 A A A Frequencies -- 1004.8240 1089.3520 1149.5831 Red. masses -- 1.3279 2.4471 1.6140 Frc consts -- 0.7899 1.7109 1.2567 IR Inten -- 0.7673 16.2546 10.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.02 -0.11 -0.03 0.00 0.01 -0.09 -0.10 2 6 -0.08 -0.07 0.02 0.26 -0.09 -0.02 0.04 0.09 0.14 3 7 -0.00 -0.03 0.01 -0.15 0.11 0.01 -0.02 -0.05 -0.06 4 1 -0.24 0.35 0.04 -0.28 0.30 0.13 -0.15 0.18 0.19 5 1 0.39 -0.25 -0.21 -0.06 0.13 0.02 0.18 0.05 0.03 6 1 0.25 -0.19 -0.08 0.49 -0.07 -0.00 0.28 -0.23 -0.15 7 1 -0.10 0.07 -0.06 0.52 -0.06 -0.03 -0.18 0.46 -0.07 8 1 -0.24 -0.25 0.05 -0.26 -0.23 -0.04 0.20 0.14 0.18 9 1 0.23 -0.05 0.07 0.03 -0.10 0.02 -0.48 -0.21 0.02 10 1 0.46 0.13 0.02 0.00 -0.12 -0.06 -0.05 0.17 0.14 10 11 12 A A A Frequencies -- 1263.8615 1328.3203 1404.5978 Red. masses -- 1.4388 1.1513 1.2297 Frc consts -- 1.3541 1.1969 1.4293 IR Inten -- 1.0404 6.3217 1.6648 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.09 0.02 -0.03 -0.06 -0.09 -0.07 -0.01 2 6 -0.03 0.10 -0.10 -0.03 0.05 -0.01 -0.07 -0.01 0.01 3 7 -0.02 -0.05 0.03 -0.01 -0.03 0.06 0.01 0.03 -0.01 4 1 -0.22 0.29 0.02 -0.14 0.18 -0.03 0.10 -0.12 -0.01 5 1 0.33 -0.22 -0.15 0.20 -0.20 -0.12 -0.09 0.06 0.03 6 1 0.50 0.28 0.08 -0.42 0.12 0.03 0.36 -0.05 -0.01 7 1 -0.12 -0.11 0.04 0.76 -0.07 0.02 0.28 0.02 -0.02 8 1 0.14 0.13 -0.18 0.07 0.03 0.06 0.31 0.42 0.11 9 1 0.03 0.25 -0.09 -0.19 -0.07 -0.02 0.44 0.16 -0.16 10 1 -0.34 -0.18 -0.05 0.02 0.12 0.08 0.38 0.14 0.20 13 14 15 A A A Frequencies -- 1425.8207 1490.1556 1498.4209 Red. masses -- 1.3998 1.0404 1.0392 Frc consts -- 1.6767 1.3612 1.3747 IR Inten -- 17.8999 6.3773 3.4354 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.00 0.00 0.01 -0.05 0.02 -0.04 -0.01 2 6 -0.14 -0.04 0.02 0.00 0.00 -0.02 0.02 0.01 -0.00 3 7 0.03 0.04 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 4 1 0.16 -0.18 -0.07 -0.03 0.05 -0.01 -0.00 0.01 -0.01 5 1 -0.22 0.10 0.05 -0.01 -0.02 -0.01 -0.02 0.01 0.01 6 1 0.58 -0.08 0.01 0.01 0.08 0.04 -0.04 -0.19 -0.18 7 1 0.45 0.04 -0.05 -0.04 0.01 -0.03 -0.08 -0.23 0.13 8 1 -0.14 -0.26 -0.02 0.01 -0.08 0.69 -0.19 -0.29 0.04 9 1 -0.31 -0.03 0.06 0.44 -0.21 0.06 -0.02 0.51 -0.29 10 1 -0.32 -0.00 -0.05 -0.49 0.09 0.02 -0.12 0.44 0.42 16 17 18 A A A Frequencies -- 1520.7923 1660.1514 2945.7102 Red. masses -- 1.0897 1.0888 1.0744 Frc consts -- 1.4848 1.7680 5.4929 IR Inten -- 1.4826 34.2270 86.2815 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 2 6 0.01 -0.08 -0.01 -0.01 -0.01 -0.02 -0.01 -0.04 -0.06 3 7 0.00 -0.01 -0.00 -0.07 0.03 -0.02 0.00 -0.00 0.00 4 1 -0.02 0.02 -0.01 0.28 -0.49 0.41 -0.00 -0.01 0.00 5 1 -0.03 -0.00 0.00 0.70 0.10 0.03 0.00 0.01 -0.00 6 1 -0.06 0.46 0.46 -0.03 0.04 0.02 -0.00 0.06 -0.10 7 1 -0.03 0.55 -0.35 0.04 -0.02 -0.02 0.03 0.49 0.86 8 1 -0.07 -0.11 -0.04 -0.02 -0.03 0.03 0.03 -0.03 -0.00 9 1 -0.03 0.21 -0.12 0.01 0.01 -0.00 -0.00 -0.02 -0.04 10 1 0.01 0.17 0.17 -0.04 0.02 0.00 -0.00 0.03 -0.03 19 20 21 A A A Frequencies -- 3019.6990 3038.9554 3078.6102 Red. masses -- 1.0388 1.0850 1.0990 Frc consts -- 5.5812 5.9037 6.1369 IR Inten -- 19.5299 23.3919 48.4538 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.02 -0.01 0.02 -0.04 0.05 -0.06 2 6 -0.00 -0.01 0.01 0.00 0.05 -0.06 0.00 0.01 -0.02 3 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 6 1 0.00 0.10 -0.11 -0.02 -0.62 0.70 -0.01 -0.18 0.21 7 1 0.00 0.00 0.01 0.01 0.06 0.06 0.00 0.02 0.03 8 1 -0.38 0.30 0.04 -0.18 0.14 0.03 0.51 -0.38 -0.07 9 1 -0.02 -0.21 -0.40 -0.01 -0.11 -0.19 0.01 0.16 0.26 10 1 -0.02 -0.50 0.54 0.00 0.05 -0.06 -0.04 -0.43 0.47 22 23 24 A A A Frequencies -- 3096.6831 3485.9519 3562.8469 Red. masses -- 1.1024 1.0495 1.0927 Frc consts -- 6.2285 7.5138 8.1727 IR Inten -- 30.4365 0.9021 0.9248 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 7 -0.00 0.00 0.00 -0.04 0.01 -0.04 -0.04 -0.06 0.03 4 1 -0.00 0.00 0.00 0.54 0.34 -0.03 0.66 0.40 0.01 5 1 0.00 0.00 -0.00 0.02 -0.53 0.56 -0.04 0.42 -0.47 6 1 -0.00 -0.04 0.04 -0.00 -0.01 0.01 0.00 0.01 -0.01 7 1 0.00 0.04 0.07 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.44 0.33 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 0.05 0.38 0.71 0.00 0.00 0.00 0.00 -0.00 0.00 10 1 0.00 -0.10 0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 45.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 55.040331 203.083502 231.205299 X 0.999719 0.019120 0.013978 Y -0.018257 0.998062 -0.059491 Z -0.015088 0.059220 0.998131 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.57364 0.42649 0.37462 Rotational constants (GHZ): 32.78943 8.88670 7.80580 Zero-point vibrational energy 242428.5 (Joules/Mol) 57.94181 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 338.44 385.68 595.43 1154.64 1223.33 (Kelvin) 1290.07 1445.72 1567.33 1653.99 1818.41 1911.16 2020.90 2051.44 2144.00 2155.89 2188.08 2388.59 4238.22 4344.67 4372.38 4429.43 4455.44 5015.51 5126.14 Zero-point correction= 0.092336 (Hartree/Particle) Thermal correction to Energy= 0.096768 Thermal correction to Enthalpy= 0.097712 Thermal correction to Gibbs Free Energy= 0.066814 Sum of electronic and zero-point Energies= -135.131921 Sum of electronic and thermal Energies= -135.127489 Sum of electronic and thermal Enthalpies= -135.126545 Sum of electronic and thermal Free Energies= -135.157443 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.723 14.313 65.031 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.342 Rotational 0.889 2.981 22.473 Vibrational 58.945 8.351 5.216 Vibration 1 0.655 1.787 1.839 Vibration 2 0.673 1.732 1.609 Vibration 3 0.777 1.440 0.913 Q Log10(Q) Ln(Q) Total Bot 0.185214D-30 -30.732326 -70.763796 Total V=0 0.548675D+12 11.739315 27.030772 Vib (Bot) 0.856134D-42 -42.067458 -96.863902 Vib (Bot) 1 0.835389D+00 -0.078111 -0.179858 Vib (Bot) 2 0.721663D+00 -0.141665 -0.326197 Vib (Bot) 3 0.426272D+00 -0.370313 -0.852677 Vib (V=0) 0.253620D+01 0.404183 0.930666 Vib (V=0) 1 0.147359D+01 0.168376 0.387700 Vib (V=0) 2 0.137795D+01 0.139234 0.320598 Vib (V=0) 3 0.115704D+01 0.063350 0.145869 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118880D+08 7.075110 16.291042 Rotational 0.181979D+05 4.260022 9.809064 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023141 0.000006422 -0.000214009 2 6 -0.000001483 -0.000001235 0.000187714 3 7 -0.000033603 -0.000025185 0.000011781 4 1 -0.000007368 0.000019582 -0.000031481 5 1 -0.000012526 0.000010325 -0.000019425 6 1 0.000018048 -0.000004806 -0.000028433 7 1 0.000008353 -0.000018242 -0.000023995 8 1 0.000011105 0.000012365 0.000060732 9 1 -0.000006651 -0.000004241 0.000010744 10 1 0.000000984 0.000005014 0.000046372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214009 RMS 0.000055989 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096138 RMS 0.000028188 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 --- 0.00223 0.00272 0.02946 0.04382 0.04460 Eigenvalues --- 0.04580 0.04982 0.08167 0.11342 0.12188 Eigenvalues --- 0.13272 0.14616 0.15852 0.16621 0.23653 Eigenvalues --- 0.29184 0.30383 0.32248 0.32865 0.33380 Eigenvalues --- 0.34097 0.35422 0.44287 0.44680 Angle between quadratic step and forces= 52.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029714 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87831 0.00010 0.00000 0.00053 0.00053 2.87885 R2 2.06483 -0.00003 0.00000 -0.00010 -0.00010 2.06472 R3 2.06307 -0.00001 0.00000 -0.00006 -0.00006 2.06301 R4 2.06800 -0.00002 0.00000 -0.00009 -0.00009 2.06791 R5 2.77567 -0.00006 0.00000 -0.00027 -0.00027 2.77540 R6 2.06668 -0.00002 0.00000 -0.00009 -0.00009 2.06659 R7 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 R8 1.91777 -0.00003 0.00000 -0.00009 -0.00009 1.91768 R9 1.91970 -0.00001 0.00000 -0.00005 -0.00005 1.91966 A1 1.93634 -0.00007 0.00000 -0.00055 -0.00055 1.93578 A2 1.93045 0.00001 0.00000 -0.00001 -0.00001 1.93044 A3 1.93737 -0.00004 0.00000 -0.00036 -0.00036 1.93700 A4 1.89726 0.00003 0.00000 0.00023 0.00023 1.89749 A5 1.87769 0.00005 0.00000 0.00042 0.00042 1.87812 A6 1.88288 0.00002 0.00000 0.00033 0.00033 1.88320 A7 1.93076 -0.00003 0.00000 -0.00014 -0.00014 1.93062 A8 1.91043 -0.00001 0.00000 -0.00018 -0.00018 1.91025 A9 1.90783 -0.00001 0.00000 -0.00029 -0.00029 1.90755 A10 1.87452 0.00001 0.00000 0.00013 0.00013 1.87465 A11 1.97607 0.00002 0.00000 0.00015 0.00015 1.97621 A12 1.86197 0.00001 0.00000 0.00034 0.00034 1.86231 A13 1.93569 -0.00000 0.00000 0.00017 0.00017 1.93586 A14 1.92845 -0.00002 0.00000 0.00003 0.00003 1.92848 A15 1.86365 0.00002 0.00000 0.00032 0.00032 1.86397 D1 -3.11300 0.00000 0.00000 0.00041 0.00041 -3.11259 D2 -1.05077 -0.00000 0.00000 0.00038 0.00038 -1.05039 D3 0.98279 0.00001 0.00000 0.00052 0.00052 0.98332 D4 -1.00613 -0.00000 0.00000 0.00032 0.00032 -1.00581 D5 1.05611 -0.00001 0.00000 0.00029 0.00029 1.05639 D6 3.08967 0.00000 0.00000 0.00043 0.00043 3.09010 D7 1.08335 0.00001 0.00000 0.00048 0.00048 1.08383 D8 -3.13761 0.00000 0.00000 0.00045 0.00045 -3.13716 D9 -1.10404 0.00001 0.00000 0.00059 0.00059 -1.10345 D10 3.10429 -0.00001 0.00000 -0.00047 -0.00047 3.10382 D11 -1.11578 0.00001 0.00000 0.00005 0.00005 -1.11573 D12 1.02027 0.00001 0.00000 -0.00025 -0.00025 1.02002 D13 3.08339 0.00002 0.00000 0.00027 0.00027 3.08366 D14 -1.03058 -0.00002 0.00000 -0.00084 -0.00084 -1.03142 D15 1.03254 -0.00001 0.00000 -0.00032 -0.00032 1.03222 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.147847D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4688 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1005 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0148 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0159 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.944 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 110.6068 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.003 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.705 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5839 -DE/DX = 0.0001 ! ! A6 A(9,1,10) 107.8809 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6245 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4595 -DE/DX = 0.0 ! ! A9 A(1,2,7) 109.3107 -DE/DX = 0.0 ! ! A10 A(3,2,6) 107.4021 -DE/DX = 0.0 ! ! A11 A(3,2,7) 113.2203 -DE/DX = 0.0 ! ! A12 A(6,2,7) 106.683 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.9068 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.4919 -DE/DX = 0.0 ! ! A15 A(4,3,5) 106.7794 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.3619 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -60.2047 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 56.3099 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -57.6468 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 60.5104 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) 177.025 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 62.0712 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) -179.7715 -DE/DX = 0.0 ! ! D9 D(10,1,2,7) -63.257 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.8627 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -63.9295 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 58.4572 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) 176.6651 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) -59.0479 -DE/DX = 0.0 ! ! D15 D(7,2,3,5) 59.16 -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 0.520300D+00 0.132247D+01 0.441129D+01 x -0.239651D+00 -0.609131D+00 -0.203184D+01 y -0.414671D+00 -0.105399D+01 -0.351573D+01 z 0.203293D+00 0.516719D+00 0.172359D+01 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 0.362891D+02 0.537750D+01 0.598327D+01 aniso 0.522129D+01 0.773715D+00 0.860874D+00 xx 0.371925D+02 0.551136D+01 0.613222D+01 yx 0.409366D+00 0.606618D-01 0.674953D-01 yy 0.336271D+02 0.498303D+01 0.554437D+01 zx 0.182679D+01 0.270702D+00 0.301197D+00 zy -0.291626D+00 -0.432145D-01 -0.480826D-01 zz 0.380477D+02 0.563809D+01 0.627322D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.02523550 0.02319655 0.01015005 6 1.40217470 2.27787261 1.15259007 7 4.03394881 2.36361483 0.27466895 1 4.94048387 3.90000907 0.97859580 1 4.99798114 0.82146742 0.88922522 1 0.48820612 4.02651906 0.53772131 1 1.23059753 2.21097970 3.22411975 1 -1.94895192 -0.01921645 0.61371278 1 0.08551246 0.10355686 -2.05047191 1 0.89783563 -1.75582349 0.60200981 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.520300D+00 0.132247D+01 0.441129D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.520300D+00 0.132247D+01 0.441129D+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 0.362891D+02 0.537750D+01 0.598327D+01 aniso 0.522129D+01 0.773715D+00 0.860874D+00 xx 0.384394D+02 0.569614D+01 0.633781D+01 yx 0.204231D+01 0.302639D+00 0.336731D+00 yy 0.355449D+02 0.526721D+01 0.586056D+01 zx -0.468405D+00 -0.694104D-01 -0.772295D-01 zy 0.105806D+01 0.156788D+00 0.174451D+00 zz 0.348831D+02 0.516914D+01 0.575144D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H7N1\BESSELMAN\03-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H7N ethyl amine\\0,1\C,0.0056028441,-0.0011369437,0.01 80325658\C,0.0297027691,-0.0270985241,1.540759083\N,1.4119342966,0.000 2040157,2.0368672512\H,1.432293213,0.0183933676,3.0513379804\H,1.90987 23904,-0.8369852114,1.7485120085\H,-0.474551804,0.862595255,1.92834231 83\H,-0.5428108914,-0.896022297,1.8990390631\H,-1.020912987,0.00787474 02,-0.3562486403\H,0.5236639426,0.8826046726,-0.3594405389\H,0.5011564 382,-0.8840804166,-0.3972010912\\Version=ES64L-G16RevC.01\State=1-A\HF =-135.2242574\RMSD=2.731e-09\RMSF=5.599e-05\ZeroPoint=0.0923361\Therma l=0.0967681\ETot=-135.1274893\HTot=-135.1265451\GTot=-135.1574433\Dipo le=-0.2396506,-0.414671,0.2032927\DipoleDeriv=0.0915429,0.0048935,-0.0 224028,-0.0185381,0.1110751,0.0143124,-0.0445568,0.0160914,-0.0433442, 0.5491198,0.0655188,0.1538112,0.0156204,0.2730215,-0.0456379,0.1753588 ,-0.0195537,0.3236241,-0.6678693,-0.1453623,-0.1352013,-0.1400438,-0.3 959418,0.0442516,-0.1124602,0.0561793,-0.3799548,0.1520727,0.0473796,0 .0190679,0.0761066,0.2515695,0.0651397,-0.0307715,0.0172292,-0.0145326 ,0.1625266,0.0532143,-0.0454123,0.1227087,0.043231,-0.059139,-0.030345 5,-0.0719688,0.1758925,-0.0345093,0.0696873,0.0074383,0.0948455,-0.081 8895,-0.084386,0.0381497,-0.0613803,-0.0210502,-0.1609671,-0.1128187,- 0.0000414,-0.1713154,-0.1172521,0.072001,0.0225294,0.0667264,-0.042640 8,-0.1370438,0.0032711,-0.0979911,0.0020211,0.0771923,-0.0008119,-0.05 42559,0.0033462,0.0036665,0.0311457,-0.0805276,0.061718,-0.0728209,-0. 067325,0.0758912,0.0179458,0.028808,0.0057563,0.0139818,0.0947441,0.05 90134,0.0914159,-0.0936811,-0.0816212,0.0184063,-0.0354778,-0.0074167\ Polar=37.1925308,0.4093658,33.6271421,1.8267878,-0.2916257,38.0477396\ Quadrupole=-0.8503915,-0.2683127,1.1187042,-1.7825388,0.2608674,-0.225 6745\PG=C01 [X(C2H7N1)]\NImag=0\\0.57082483,0.00580512,0.56094952,0.00 141745,-0.00013240,0.46751891,-0.07799041,-0.00054318,0.00282160,0.491 74170,0.00102863,-0.08075169,0.00297330,-0.01644076,0.58799733,0.01335 843,0.00192162,-0.19077089,-0.04281684,0.01708453,0.49003175,-0.006447 45,0.00133543,-0.00735975,-0.19212567,-0.01427744,-0.02132370,0.420448 08,-0.00192154,0.00199898,-0.00178379,0.02286386,-0.07401875,-0.009068 67,-0.18393398,0.38167900,-0.04284265,-0.00066935,-0.01815133,-0.04242 088,-0.02312706,-0.10106765,0.02825175,0.12464896,0.61537747,-0.006961 11,0.00001790,-0.00062458,-0.00164009,-0.00205317,-0.03989605,-0.04926 579,0.02143476,0.01044980,0.05573387,0.00108456,-0.00005145,0.00063517 ,-0.00506986,-0.00288400,-0.00072492,0.02090448,-0.02565156,0.01558130 ,-0.01724810,0.03091856,-0.00455752,0.00015320,0.00029870,0.00565007,0 .00347129,-0.01062643,-0.01260120,-0.02886978,-0.42338895,0.01031901,0 .02086479,0.44447629,0.00143900,0.00002907,0.00058227,-0.02172222,0.03 337251,0.01081251,-0.11922522,0.13879260,0.03465217,0.00007197,-0.0009 2017,0.00024285,0.14378759,-0.00004094,0.00053710,0.00054130,-0.007099 56,-0.00193990,0.00061855,0.17821903,-0.29487631,-0.11436860,-0.002187 53,-0.00361175,0.00501475,-0.16898524,0.29643209,-0.00063971,0.0018518 4,0.00179274,-0.00518453,0.01228225,0.00460235,0.03139847,-0.08371327, -0.08122208,0.02103003,-0.03627131,-0.01218194,-0.04384513,0.10679526, 0.08828987,0.00090161,-0.00113422,0.00026420,-0.09545978,0.08547367,0. 03794907,-0.02479212,0.02810491,0.01122475,0.00104759,0.00037416,-0.00 006346,-0.00595702,0.00040575,-0.00339789,0.11505267,-0.00142334,0.001 58379,0.00008899,0.09249674,-0.22308544,-0.07342235,0.00157094,0.00301 220,0.00157803,0.00072363,0.00000836,0.00032181,-0.00109646,0.00184013 ,0.00086532,-0.10128034,0.23695206,0.01507085,-0.02870738,-0.01444402, 0.04180230,-0.07307974,-0.07987131,-0.00898955,0.01028207,0.00517887,0 .00049889,0.00033693,0.00046046,-0.00288253,0.00062830,-0.00042951,-0. 04029394,0.08003056,0.08824095,0.00147141,-0.00003303,0.00084876,-0.10 073923,-0.08641303,0.03988136,-0.03215219,-0.02490267,0.00213285,0.000 78229,0.00057648,0.00065942,0.00114875,-0.00056666,0.00003473,0.008110 87,0.00998972,-0.00469342,0.12036177,0.00015481,-0.00041008,-0.0000880 8,-0.08610008,-0.20396180,0.06263649,-0.00343995,0.00640236,-0.0031076 8,-0.00071478,0.00013960,-0.00084705,-0.00018807,0.00180164,-0.0005402 4,-0.01202420,-0.02309103,0.00948308,0.10158710,0.21646258,0.01614486, 0.02902500,-0.01396126,0.03830936,0.06065742,-0.07713145,-0.01118776,- 0.01042007,0.00542097,0.00003298,-0.00072293,0.00104816,0.00123020,0.0 0010964,-0.00013661,-0.00546016,-0.00916889,0.00471919,-0.03878854,-0. 06856640,0.08426824,-0.27756697,0.00214405,-0.08207815,0.00045745,-0.0 0042419,0.00193894,0.00108523,-0.00017358,-0.00117229,0.00020641,0.000 42268,0.00011888,0.00008649,-0.00027284,0.00050461,0.00040451,-0.00032 770,-0.00051209,0.00043753,0.00029284,-0.00059726,0.30146218,0.0020476 7,-0.04672160,0.00140935,0.00075263,-0.00209777,0.00020889,-0.00034484 ,0.00058700,-0.00020079,0.00012513,0.00076134,-0.00006733,-0.00048040, 0.00018387,-0.00039516,-0.00027280,0.00005239,0.00009080,0.00005752,-0 .00006165,-0.00007682,-0.00255452,0.04572865,-0.07954901,0.00148764,-0 .07654726,-0.03263417,-0.00005156,-0.00658004,0.00069245,-0.00066568,- 0.00807756,-0.00212888,0.00046301,-0.00095045,0.00022251,0.00009033,-0 .00012436,0.00022035,-0.00066587,0.00126839,0.00057196,0.00076108,0.00 104864,0.09036367,-0.00076680,0.08271540,-0.10615762,-0.10083703,0.041 88380,-0.00136973,-0.00006968,0.00032389,0.00125992,0.00078541,-0.0001 4324,-0.00000356,-0.00005864,0.00009538,0.00002412,0.00017920,-0.00007 312,-0.00021089,-0.00005330,0.00023563,0.00086224,0.00048064,-0.000011 74,-0.01310556,-0.02455586,0.01061301,0.11106274,-0.10038328,-0.221589 99,0.07133974,-0.00036847,-0.00008070,0.00023339,0.00085466,0.00025797 ,-0.00050074,0.00022513,0.00018863,-0.00012905,-0.00027406,-0.00031977 ,0.00013779,0.00028511,0.00101037,0.00035092,-0.00003492,0.00169563,-0 .00017053,0.00092978,0.00159560,-0.00161830,0.11131150,0.23821932,0.04 012127,0.06940108,-0.07519228,0.01792782,0.02970193,-0.01388035,0.0000 3332,-0.00077726,0.00327217,0.00017546,-0.00037595,0.00042806,0.000015 81,0.00006361,-0.00020774,0.00014702,-0.00028676,0.00164348,-0.0005697 1,-0.00013135,-0.00693907,-0.00432414,-0.01002607,0.00341949,-0.046883 34,-0.07815734,0.08377835,-0.09951330,0.09321590,0.04224438,-0.0011520 2,-0.00019655,-0.00022761,0.00121521,-0.00104976,-0.00013226,0.0000284 1,-0.00006561,0.00013659,0.00034654,0.00034878,0.00017254,0.00090256,- 0.00059989,-0.00023615,-0.00028343,-0.00004832,0.00032806,-0.01346726, 0.02522547,0.01162812,0.00763834,-0.01254546,-0.00664350,0.10428495,0. 09364832,-0.21554459,-0.07498358,-0.00049133,0.00082273,0.00051248,-0. 00088833,0.00060911,0.00016594,-0.00032297,0.00018226,0.00008736,-0.00 024977,-0.00004711,-0.00101249,0.00006795,0.00171716,0.00058445,-0.000 26052,0.00102274,-0.00066641,-0.00003653,-0.00002784,0.00096615,0.0128 1775,-0.02097705,-0.00941188,-0.10428456,0.23224259,0.04147603,-0.0743 3126,-0.08054332,0.01654528,-0.02991234,-0.01470598,0.00108596,0.00036 749,0.00265809,0.00014334,0.00021390,0.00043609,-0.00103066,0.00050687 ,-0.00038272,-0.00058994,0.00065917,-0.00676649,-0.00007743,0.00040013 ,0.00166318,-0.00424217,0.00982395,0.00382774,-0.00604027,0.00851413,0 .00367790,-0.04727016,0.08375797,0.09013552\\-0.00002314,-0.00000642,0 .00021401,0.00000148,0.00000123,-0.00018771,0.00003360,0.00002519,-0.0 0001178,0.00000737,-0.00001958,0.00003148,0.00001253,-0.00001033,0.000 01943,-0.00001805,0.00000481,0.00002843,-0.00000835,0.00001824,0.00002 400,-0.00001111,-0.00001237,-0.00006073,0.00000665,0.00000424,-0.00001 074,-0.00000098,-0.00000501,-0.00004637\\\@ The archive entry for this job was punched. NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 3 minutes 10.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 11.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 3 17:01:37 2025.