Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379823/Gau-13289.inp" -scrdir="/scratch/webmo-13362/379823/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13290. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Jun-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C2H7O(+1) protonated ethanol ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 O 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 1.5 B3 1.05 B4 1.05 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) 1.5 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) 1.05 estimate D2E/DX2 ! ! R9 R(3,5) 1.05 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 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 8 0 1.414214 0.000000 2.040000 4 1 0 1.414214 0.000000 3.090000 5 1 0 1.909188 -0.857321 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 O 2.482257 1.500000 0.000000 4 H 3.398250 2.098214 1.050000 0.000000 5 H 2.690000 2.098214 1.050000 1.714643 0.000000 6 H 2.163046 1.090000 2.127933 2.432612 2.994929 7 H 2.163046 1.090000 2.127933 2.432612 2.432612 8 H 1.090000 2.163046 3.426188 4.229452 3.684599 9 H 1.090000 2.163046 2.716389 3.678079 3.035830 10 H 1.090000 2.163046 2.716389 3.678079 2.482794 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 C2H7O(1+) Framework group C1[X(C2H7O)] 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 -1.299085 -0.256100 -0.028836 2 6 0 -0.016937 0.592521 0.057997 3 8 0 1.181415 -0.293002 -0.114633 4 1 0 2.055606 0.285603 -0.055429 5 1 0 1.191142 -1.020329 0.642599 6 1 0 -0.027035 1.347556 -0.728082 7 1 0 0.029852 1.081614 1.030982 8 1 0 -2.169887 0.387380 0.096609 9 1 0 -1.345874 -0.745193 -1.001821 10 1 0 -1.288987 -1.011135 0.757243 --------------------------------------------------------------------- Rotational constants (GHZ): 31.3959133 8.3778300 7.3498668 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.4443531157 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= 59 RedAO= T EigKep= 6.42D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2475123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.332662093 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.53562 -10.47988 -10.37598 -1.36939 -0.98690 Alpha occ. eigenvalues -- -0.87429 -0.84232 -0.76821 -0.70846 -0.63590 Alpha occ. eigenvalues -- -0.59486 -0.57839 -0.55878 Alpha virt. eigenvalues -- -0.23971 -0.16515 -0.11779 -0.07038 -0.04062 Alpha virt. eigenvalues -- -0.02479 -0.00059 0.00503 0.01567 0.29941 Alpha virt. eigenvalues -- 0.32008 0.34004 0.34740 0.42584 0.44246 Alpha virt. eigenvalues -- 0.47549 0.56216 0.62737 0.64039 0.68615 Alpha virt. eigenvalues -- 0.70421 0.72009 0.75073 0.80190 0.83807 Alpha virt. eigenvalues -- 0.86747 1.11400 1.19633 1.23092 1.36676 Alpha virt. eigenvalues -- 1.49187 1.62438 1.66753 1.71115 1.79258 Alpha virt. eigenvalues -- 1.89382 1.94768 2.06269 2.08743 2.12548 Alpha virt. eigenvalues -- 2.18624 2.34520 2.49914 3.41587 3.95063 Alpha virt. eigenvalues -- 4.16744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087901 0.350773 -0.034084 0.002921 0.000754 -0.027409 2 C 0.350773 5.037504 0.130136 -0.011689 -0.012985 0.376165 3 O -0.034084 0.130136 8.046818 0.235659 0.232927 -0.020524 4 H 0.002921 -0.011689 0.235659 0.261164 -0.008817 -0.001222 5 H 0.000754 -0.012985 0.232927 -0.008817 0.264980 0.002875 6 H -0.027409 0.376165 -0.020524 -0.001222 0.002875 0.440849 7 H -0.037291 0.378078 -0.027066 -0.001469 -0.002429 -0.030406 8 H 0.376880 -0.022777 0.001877 -0.000104 -0.000181 -0.001436 9 H 0.380154 -0.033998 0.000314 -0.000048 -0.000316 -0.004579 10 H 0.378648 -0.037477 -0.002044 -0.000039 0.005048 0.003830 7 8 9 10 1 C -0.037291 0.376880 0.380154 0.378648 2 C 0.378078 -0.022777 -0.033998 -0.037477 3 O -0.027066 0.001877 0.000314 -0.002044 4 H -0.001469 -0.000104 -0.000048 -0.000039 5 H -0.002429 -0.000181 -0.000316 0.005048 6 H -0.030406 -0.001436 -0.004579 0.003830 7 H 0.483680 -0.000581 0.004037 -0.004816 8 H -0.000581 0.440438 -0.017103 -0.018322 9 H 0.004037 -0.017103 0.474435 -0.026403 10 H -0.004816 -0.018322 -0.026403 0.511311 Mulliken charges: 1 1 C -0.479247 2 C -0.153729 3 O -0.564013 4 H 0.523645 5 H 0.518146 6 H 0.261857 7 H 0.238263 8 H 0.241309 9 H 0.223506 10 H 0.190264 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.175832 2 C 0.346391 3 O 0.477777 Electronic spatial extent (au): = 199.5425 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6475 Y= 0.1871 Z= 1.4278 Tot= 3.9215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5984 YY= -14.7867 ZZ= -17.0801 XY= -0.5851 XZ= 1.8539 YZ= -1.8834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2233 YY= -1.9650 ZZ= -4.2584 XY= -0.5851 XZ= 1.8539 YZ= -1.8834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.8287 YYY= -1.8443 ZZZ= 0.9208 XYY= 4.5543 XXY= 1.0843 XXZ= 1.9289 XZZ= 2.9629 YZZ= -0.8135 YYZ= 1.6613 XYZ= -2.4534 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.9995 YYYY= -47.5415 ZZZZ= -28.4979 XXXY= -0.9974 XXXZ= 1.7135 YYYX= -5.2994 YYYZ= -3.9162 ZZZX= 2.1440 ZZZY= -0.8932 XXYY= -29.4723 XXZZ= -29.8327 YYZZ= -10.1657 XXYZ= -2.6829 YYXZ= 2.1152 ZZXY= -0.7788 N-N= 8.744435311567D+01 E-N=-5.299951213941D+02 KE= 1.536704685804D+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 0.016097514 0.002832429 0.019181711 2 6 -0.034269624 -0.003721641 -0.033928258 3 8 0.018530805 -0.033464170 0.034235794 4 1 0.005896943 -0.001795947 -0.045514665 5 1 -0.018461132 0.037743085 0.018163726 6 1 0.011251670 0.003157852 0.008719194 7 1 0.004926226 -0.002150221 0.007612788 8 1 -0.002426605 -0.000921072 0.001098576 9 1 -0.000575541 0.001788664 -0.003885870 10 1 -0.000970255 -0.003468979 -0.005682997 ------------------------------------------------------------------- Cartesian Forces: Max 0.045514665 RMS 0.018426388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045575531 RMS 0.011401082 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 --- 0.00237 0.00369 0.03942 0.04393 0.05432 Eigenvalues --- 0.05720 0.05720 0.08716 0.12395 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21983 Eigenvalues --- 0.28519 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.39877 0.39877 RFO step: Lambda=-1.69303439D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04125288 RMS(Int)= 0.00257493 Iteration 2 RMS(Cart)= 0.00217324 RMS(Int)= 0.00166175 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00166175 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00166175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01071 0.00000 -0.03546 -0.03546 2.87472 R2 2.05980 0.00192 0.00000 0.00526 0.00526 2.06507 R3 2.05980 0.00249 0.00000 0.00682 0.00682 2.06662 R4 2.05980 0.00427 0.00000 0.01168 0.01168 2.07149 R5 2.83459 0.00792 0.00000 0.02325 0.02325 2.85784 R6 2.05980 0.00018 0.00000 0.00048 0.00048 2.06029 R7 2.05980 0.00198 0.00000 0.00541 0.00541 2.06521 R8 1.98421 -0.04551 0.00000 -0.10949 -0.10949 1.87472 R9 1.98421 -0.04558 0.00000 -0.10964 -0.10964 1.87458 A1 1.91063 -0.00535 0.00000 -0.03883 -0.03842 1.87221 A2 1.91063 0.00477 0.00000 0.03217 0.03146 1.94209 A3 1.91063 0.00667 0.00000 0.04109 0.04044 1.95108 A4 1.91063 -0.00079 0.00000 -0.01125 -0.01092 1.89972 A5 1.91063 -0.00231 0.00000 -0.02344 -0.02299 1.88765 A6 1.91063 -0.00299 0.00000 0.00026 -0.00129 1.90935 A7 1.91063 -0.00424 0.00000 -0.02591 -0.02465 1.88598 A8 1.91063 0.00889 0.00000 0.06624 0.06238 1.97301 A9 1.91063 0.00684 0.00000 0.07153 0.06915 1.97978 A10 1.91063 -0.00887 0.00000 -0.10148 -0.10076 1.80987 A11 1.91063 -0.00279 0.00000 -0.03500 -0.03449 1.87614 A12 1.91063 0.00017 0.00000 0.02462 0.01733 1.92796 A13 1.91063 0.00875 0.00000 0.05369 0.05292 1.96356 A14 1.91063 0.00514 0.00000 0.03330 0.03252 1.94315 A15 1.91063 -0.00590 0.00000 -0.02485 -0.02625 1.88438 D1 3.14159 0.00188 0.00000 0.02776 0.02807 -3.11353 D2 -1.04720 -0.00613 0.00000 -0.07183 -0.07376 -1.12096 D3 1.04720 0.00370 0.00000 0.04269 0.04423 1.09142 D4 -1.04720 0.00056 0.00000 0.00990 0.00975 -1.03745 D5 1.04720 -0.00745 0.00000 -0.08969 -0.09208 0.95511 D6 3.14159 0.00238 0.00000 0.02483 0.02591 -3.11569 D7 1.04720 0.00391 0.00000 0.05509 0.05595 1.10315 D8 3.14159 -0.00411 0.00000 -0.04450 -0.04588 3.09571 D9 -1.04720 0.00573 0.00000 0.07002 0.07211 -0.97509 D10 3.14159 -0.00088 0.00000 -0.01926 -0.01878 3.12281 D11 -1.04720 0.00040 0.00000 0.00358 0.00479 -1.04241 D12 1.04720 -0.00374 0.00000 -0.02237 -0.02255 1.02465 D13 3.14159 -0.00246 0.00000 0.00047 0.00102 -3.14058 D14 -1.04720 0.00319 0.00000 0.03104 0.02965 -1.01754 D15 1.04720 0.00447 0.00000 0.05389 0.05322 1.10042 Item Value Threshold Converged? Maximum Force 0.045576 0.000450 NO RMS Force 0.011401 0.000300 NO Maximum Displacement 0.116103 0.001800 NO RMS Displacement 0.041403 0.001200 NO Predicted change in Energy=-9.325813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018018 -0.004651 0.002632 2 6 0 -0.036405 -0.020937 1.522806 3 8 0 1.383587 -0.007725 2.042914 4 1 0 1.424861 -0.000129 3.034087 5 1 0 1.893010 -0.795882 1.721470 6 1 0 -0.474032 0.884493 1.943923 7 1 0 -0.527426 -0.908026 1.930633 8 1 0 -1.013110 0.014876 -0.358719 9 1 0 0.538501 0.883593 -0.366280 10 1 0 0.502950 -0.902934 -0.396798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521235 0.000000 3 O 2.455104 1.512304 0.000000 4 H 3.341998 2.102309 0.992062 0.000000 5 H 2.663840 2.088696 0.991983 1.604790 0.000000 6 H 2.191188 1.090256 2.063153 2.361526 2.911363 7 H 2.197905 1.092864 2.115448 2.419361 2.432043 8 H 1.092786 2.120228 3.393008 4.177925 3.664702 9 H 1.093607 2.171944 2.704225 3.623409 3.002337 10 H 1.096183 2.180299 2.743923 3.665508 2.535899 6 7 8 9 10 6 H 0.000000 7 H 1.793363 0.000000 8 H 2.519722 2.515705 0.000000 9 H 2.522353 3.101921 1.778264 0.000000 10 H 3.102961 2.545317 1.772643 1.787142 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] 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 -1.282906 -0.260180 -0.026829 2 6 0 -0.034499 0.605278 0.054532 3 8 0 1.170856 -0.294850 -0.100238 4 1 0 2.025852 0.207624 -0.074019 5 1 0 1.199614 -0.985077 0.611654 6 1 0 0.055927 1.303288 -0.778093 7 1 0 0.068380 1.131259 1.006956 8 1 0 -2.145310 0.405677 0.057282 9 1 0 -1.337169 -0.789526 -0.982247 10 1 0 -1.329709 -0.985035 0.794153 --------------------------------------------------------------------- Rotational constants (GHZ): 31.2206865 8.5252555 7.4439740 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 88.0979846545 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= 59 RedAO= T EigKep= 6.27D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379823/Gau-13290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.014386 0.001398 0.002671 Ang= 1.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2475123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.343036144 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0098 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 0.005261376 0.000388953 0.008624523 2 6 -0.018212040 0.000629999 -0.015325114 3 8 0.012471204 -0.009016982 0.011359181 4 1 0.001217236 0.001318013 -0.006535632 5 1 -0.001513303 0.006571939 0.001435237 6 1 0.002453802 0.000641328 0.000878093 7 1 0.002353810 -0.000161032 0.001257582 8 1 -0.001181453 -0.000268450 -0.001165881 9 1 -0.001220642 0.000259305 -0.000156236 10 1 -0.001629989 -0.000363075 -0.000371752 ------------------------------------------------------------------- Cartesian Forces: Max 0.018212040 RMS 0.006191873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013574273 RMS 0.003033599 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= -1.04D-02 DEPred=-9.33D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D-01 8.9362D-01 Trust test= 1.11D+00 RLast= 2.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.03404 0.04522 0.05152 Eigenvalues --- 0.05327 0.05854 0.09101 0.12264 0.15617 Eigenvalues --- 0.16000 0.16000 0.16000 0.16199 0.22025 Eigenvalues --- 0.26419 0.30281 0.34787 0.34813 0.34813 Eigenvalues --- 0.34813 0.34860 0.39877 0.41000 RFO step: Lambda=-1.21944624D-03 EMin= 2.36841897D-03 Quartic linear search produced a step of 0.20326. Iteration 1 RMS(Cart)= 0.01892673 RMS(Int)= 0.00087651 Iteration 2 RMS(Cart)= 0.00058610 RMS(Int)= 0.00065210 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00065210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87472 -0.00688 -0.00721 -0.02320 -0.03040 2.84431 R2 2.06507 0.00149 0.00107 0.00433 0.00540 2.07046 R3 2.06662 -0.00031 0.00139 -0.00215 -0.00076 2.06585 R4 2.07149 -0.00029 0.00237 -0.00283 -0.00045 2.07103 R5 2.85784 0.01357 0.00473 0.04660 0.05133 2.90917 R6 2.06029 -0.00012 0.00010 -0.00048 -0.00038 2.05991 R7 2.06521 -0.00045 0.00110 -0.00241 -0.00131 2.06390 R8 1.87472 -0.00647 -0.02225 -0.00270 -0.02495 1.84977 R9 1.87458 -0.00647 -0.02229 -0.00267 -0.02495 1.84962 A1 1.87221 0.00051 -0.00781 0.00742 -0.00030 1.87191 A2 1.94209 0.00034 0.00639 -0.00093 0.00526 1.94735 A3 1.95108 0.00060 0.00822 -0.00178 0.00626 1.95734 A4 1.89972 -0.00074 -0.00222 -0.00579 -0.00794 1.89178 A5 1.88765 -0.00114 -0.00467 -0.00882 -0.01338 1.87426 A6 1.90935 0.00034 -0.00026 0.00933 0.00867 1.91801 A7 1.88598 0.00035 -0.00501 0.00354 -0.00112 1.88486 A8 1.97301 0.00082 0.01268 -0.00035 0.01136 1.98437 A9 1.97978 0.00120 0.01406 0.00114 0.01454 1.99432 A10 1.80987 -0.00159 -0.02048 0.00107 -0.01924 1.79063 A11 1.87614 -0.00156 -0.00701 -0.01343 -0.02031 1.85584 A12 1.92796 0.00037 0.00352 0.00703 0.00863 1.93659 A13 1.96356 0.00231 0.01076 0.02183 0.03128 1.99483 A14 1.94315 0.00249 0.00661 0.02716 0.03244 1.97559 A15 1.88438 -0.00089 -0.00534 0.02446 0.01699 1.90137 D1 -3.11353 0.00001 0.00570 -0.00574 0.00002 -3.11350 D2 -1.12096 -0.00126 -0.01499 -0.00245 -0.01792 -1.13888 D3 1.09142 0.00099 0.00899 0.00796 0.01733 1.10876 D4 -1.03745 -0.00038 0.00198 -0.00874 -0.00681 -1.04427 D5 0.95511 -0.00165 -0.01872 -0.00545 -0.02475 0.93036 D6 -3.11569 0.00060 0.00527 0.00496 0.01050 -3.10519 D7 1.10315 0.00074 0.01137 0.00139 0.01296 1.11611 D8 3.09571 -0.00054 -0.00933 0.00468 -0.00497 3.09074 D9 -0.97509 0.00171 0.01466 0.01509 0.03028 -0.94481 D10 3.12281 -0.00116 -0.00382 -0.01316 -0.01732 3.10550 D11 -1.04241 0.00113 0.00097 0.05363 0.05529 -0.98713 D12 1.02465 -0.00145 -0.00458 -0.01498 -0.01997 1.00468 D13 -3.14058 0.00084 0.00021 0.05180 0.05264 -3.08794 D14 -1.01754 -0.00043 0.00603 -0.01765 -0.01242 -1.02996 D15 1.10042 0.00186 0.01082 0.04914 0.06019 1.16060 Item Value Threshold Converged? Maximum Force 0.013574 0.000450 NO RMS Force 0.003034 0.000300 NO Maximum Displacement 0.055240 0.001800 NO RMS Displacement 0.018814 0.001200 NO Predicted change in Energy=-1.058262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017442 -0.006168 0.007383 2 6 0 -0.056572 -0.024058 1.510602 3 8 0 1.382425 -0.024049 2.057639 4 1 0 1.441949 -0.002996 3.034457 5 1 0 1.922241 -0.768523 1.722433 6 1 0 -0.473936 0.887012 1.939533 7 1 0 -0.542866 -0.909593 1.925550 8 1 0 -1.011366 0.023034 -0.368295 9 1 0 0.543562 0.879433 -0.358682 10 1 0 0.487075 -0.911412 -0.393953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505146 0.000000 3 O 2.463138 1.539468 0.000000 4 H 3.345506 2.137321 0.978856 0.000000 5 H 2.674106 2.124806 0.978778 1.593147 0.000000 6 H 2.184589 1.090057 2.071245 2.379409 2.920546 7 H 2.193055 1.092171 2.123294 2.447669 2.477481 8 H 1.095643 2.108104 3.408461 4.195016 3.688327 9 H 1.093203 2.161174 2.712669 3.619277 2.991246 10 H 1.095943 2.170317 2.756695 3.673010 2.561096 6 7 8 9 10 6 H 0.000000 7 H 1.797981 0.000000 8 H 2.522174 2.520122 0.000000 9 H 2.513394 3.098170 1.775194 0.000000 10 H 3.098875 2.537889 1.766118 1.792082 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] 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 -1.277491 -0.269741 -0.027572 2 6 0 -0.059349 0.610559 0.054076 3 8 0 1.184763 -0.284332 -0.091927 4 1 0 2.034077 0.202246 -0.083733 5 1 0 1.223416 -1.002097 0.572395 6 1 0 0.041929 1.297386 -0.786301 7 1 0 0.050977 1.137196 1.004507 8 1 0 -2.155007 0.381894 0.048388 9 1 0 -1.325148 -0.802708 -0.980866 10 1 0 -1.327304 -0.984174 0.802003 --------------------------------------------------------------------- Rotational constants (GHZ): 31.1774444 8.4644397 7.3847086 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.9462506973 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= 59 RedAO= T EigKep= 6.24D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379823/Gau-13290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000667 0.000604 -0.004732 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2475123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.344156137 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0096 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 0.003278434 -0.000105128 0.001305410 2 6 -0.009910831 -0.000520094 -0.004146022 3 8 0.002772452 0.002140231 0.000415591 4 1 -0.000072337 0.000593672 0.003756350 5 1 0.002133270 -0.002546907 -0.002018472 6 1 0.001835521 0.000363785 0.000741359 7 1 0.001576830 -0.000068482 0.000765958 8 1 -0.000291465 0.000037950 -0.000158798 9 1 -0.000590382 0.000124394 -0.000394553 10 1 -0.000731491 -0.000019419 -0.000266824 ------------------------------------------------------------------- Cartesian Forces: Max 0.009910831 RMS 0.002439495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005283242 RMS 0.001315688 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.12D-03 DEPred=-1.06D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 8.4853D-01 4.4031D-01 Trust test= 1.06D+00 RLast= 1.47D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00368 0.02863 0.04385 0.04764 Eigenvalues --- 0.05168 0.05862 0.08732 0.12227 0.15777 Eigenvalues --- 0.16000 0.16000 0.16132 0.16301 0.22078 Eigenvalues --- 0.24959 0.29436 0.34796 0.34813 0.34813 Eigenvalues --- 0.34816 0.34869 0.39877 0.50632 RFO step: Lambda=-3.84643471D-04 EMin= 2.36800582D-03 Quartic linear search produced a step of 0.22906. Iteration 1 RMS(Cart)= 0.01383974 RMS(Int)= 0.00032617 Iteration 2 RMS(Cart)= 0.00025483 RMS(Int)= 0.00021481 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84431 -0.00040 -0.00696 -0.00001 -0.00698 2.83734 R2 2.07046 0.00033 0.00124 0.00081 0.00205 2.07252 R3 2.06585 -0.00005 -0.00017 0.00003 -0.00015 2.06571 R4 2.07103 -0.00020 -0.00010 -0.00044 -0.00054 2.07049 R5 2.90917 0.00528 0.01176 0.01600 0.02776 2.93693 R6 2.05991 -0.00011 -0.00009 -0.00034 -0.00043 2.05948 R7 2.06390 -0.00035 -0.00030 -0.00101 -0.00131 2.06260 R8 1.84977 0.00376 -0.00572 0.01108 0.00536 1.85513 R9 1.84962 0.00381 -0.00572 0.01122 0.00550 1.85512 A1 1.87191 -0.00028 -0.00007 -0.00584 -0.00589 1.86602 A2 1.94735 0.00060 0.00121 0.00626 0.00740 1.95475 A3 1.95734 0.00047 0.00143 0.00525 0.00661 1.96395 A4 1.89178 -0.00039 -0.00182 -0.00547 -0.00727 1.88451 A5 1.87426 -0.00036 -0.00307 -0.00526 -0.00831 1.86595 A6 1.91801 -0.00011 0.00199 0.00392 0.00577 1.92378 A7 1.88486 -0.00047 -0.00026 -0.00845 -0.00859 1.87627 A8 1.98437 0.00083 0.00260 0.01111 0.01331 1.99768 A9 1.99432 0.00088 0.00333 0.01300 0.01599 2.01031 A10 1.79063 -0.00101 -0.00441 -0.01989 -0.02423 1.76640 A11 1.85584 -0.00070 -0.00465 -0.01309 -0.01765 1.83818 A12 1.93659 0.00011 0.00198 0.01070 0.01196 1.94855 A13 1.99483 -0.00024 0.00716 -0.00001 0.00678 2.00161 A14 1.97559 -0.00011 0.00743 0.00058 0.00763 1.98322 A15 1.90137 0.00054 0.00389 0.00818 0.01147 1.91284 D1 -3.11350 0.00015 0.00001 0.01250 0.01251 -3.10099 D2 -1.13888 -0.00093 -0.00410 -0.01093 -0.01520 -1.15407 D3 1.10876 0.00082 0.00397 0.02680 0.03094 1.13970 D4 -1.04427 -0.00016 -0.00156 0.00579 0.00420 -1.04007 D5 0.93036 -0.00124 -0.00567 -0.01764 -0.02351 0.90685 D6 -3.10519 0.00050 0.00240 0.02009 0.02262 -3.08256 D7 1.11611 0.00050 0.00297 0.01959 0.02260 1.13871 D8 3.09074 -0.00058 -0.00114 -0.00384 -0.00511 3.08563 D9 -0.94481 0.00116 0.00694 0.03389 0.04102 -0.90379 D10 3.10550 -0.00021 -0.00397 0.01500 0.01092 3.11642 D11 -0.98713 0.00025 0.01266 0.02684 0.03968 -0.94745 D12 1.00468 -0.00042 -0.00457 0.01618 0.01150 1.01618 D13 -3.08794 0.00003 0.01206 0.02802 0.04025 -3.04769 D14 -1.02996 0.00017 -0.00284 0.01818 0.01514 -1.01483 D15 1.16060 0.00063 0.01379 0.03002 0.04389 1.20449 Item Value Threshold Converged? Maximum Force 0.005283 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.041011 0.001800 NO RMS Displacement 0.013871 0.001200 NO Predicted change in Energy=-2.260119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020138 -0.008884 0.007744 2 6 0 -0.072582 -0.025969 1.506235 3 8 0 1.377910 -0.023720 2.064334 4 1 0 1.440228 -0.011720 3.043972 5 1 0 1.937897 -0.746821 1.707608 6 1 0 -0.469484 0.889648 1.944239 7 1 0 -0.544127 -0.913354 1.932287 8 1 0 -1.006800 0.031981 -0.375062 9 1 0 0.552381 0.872436 -0.359562 10 1 0 0.474393 -0.920920 -0.395128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501455 0.000000 3 O 2.464412 1.554158 0.000000 4 H 3.351917 2.157181 0.981692 0.000000 5 H 2.666812 2.145275 0.981689 1.604343 0.000000 6 H 2.190229 1.089832 2.064347 2.380941 2.920532 7 H 2.200075 1.091479 2.122054 2.446722 2.497730 8 H 1.096728 2.101286 3.411832 4.204718 3.689890 9 H 1.093125 2.163079 2.712907 3.626852 2.968980 10 H 1.095656 2.171474 2.769524 3.686040 2.567811 6 7 8 9 10 6 H 0.000000 7 H 1.804586 0.000000 8 H 2.530506 2.536057 0.000000 9 H 2.520319 3.105471 1.771342 0.000000 10 H 3.105108 2.540531 1.761350 1.795403 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] 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 -1.275033 -0.273004 -0.027147 2 6 0 -0.069345 0.618149 0.053652 3 8 0 1.188564 -0.283254 -0.089677 4 1 0 2.043051 0.199767 -0.073513 5 1 0 1.216999 -1.024289 0.553574 6 1 0 0.053265 1.289555 -0.796003 7 1 0 0.058044 1.142251 1.002555 8 1 0 -2.156603 0.376670 0.032602 9 1 0 -1.319937 -0.816247 -0.974667 10 1 0 -1.337065 -0.972544 0.813839 --------------------------------------------------------------------- Rotational constants (GHZ): 30.9079844 8.4479552 7.3545359 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.7505715032 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= 59 RedAO= T EigKep= 6.25D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379823/Gau-13290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001844 0.000665 -0.000312 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2475123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.344401415 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0097 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 -0.000082718 -0.000260077 -0.000408449 2 6 -0.002447817 -0.000123987 -0.000104978 3 8 0.003128121 0.001080893 0.000437034 4 1 -0.000090545 -0.000396917 0.000573936 5 1 0.000162656 -0.000609030 -0.000048234 6 1 -0.000292523 -0.000051207 -0.000424216 7 1 -0.000076444 0.000181584 -0.000366957 8 1 -0.000150494 0.000109141 -0.000171408 9 1 -0.000115346 0.000048629 0.000221288 10 1 -0.000034891 0.000020971 0.000291985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128121 RMS 0.000794899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003332432 RMS 0.000578821 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.45D-04 DEPred=-2.26D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.4853D-01 3.4474D-01 Trust test= 1.09D+00 RLast= 1.15D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00354 0.03146 0.04213 0.04813 Eigenvalues --- 0.05063 0.05898 0.08999 0.12140 0.15680 Eigenvalues --- 0.16000 0.16003 0.16086 0.16409 0.21712 Eigenvalues --- 0.22391 0.29305 0.34795 0.34813 0.34813 Eigenvalues --- 0.34818 0.34881 0.39877 0.44281 RFO step: Lambda=-6.31965664D-05 EMin= 2.37066782D-03 Quartic linear search produced a step of 0.10145. Iteration 1 RMS(Cart)= 0.00637053 RMS(Int)= 0.00005099 Iteration 2 RMS(Cart)= 0.00004504 RMS(Int)= 0.00001700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83734 0.00004 -0.00071 -0.00131 -0.00202 2.83532 R2 2.07252 0.00020 0.00021 0.00093 0.00114 2.07365 R3 2.06571 -0.00009 -0.00002 -0.00022 -0.00023 2.06548 R4 2.07049 -0.00014 -0.00006 -0.00034 -0.00040 2.07009 R5 2.93693 0.00333 0.00282 0.01405 0.01686 2.95379 R6 2.05948 -0.00011 -0.00004 -0.00037 -0.00041 2.05907 R7 2.06260 -0.00026 -0.00013 -0.00083 -0.00096 2.06164 R8 1.85513 0.00056 0.00054 -0.00012 0.00043 1.85556 R9 1.85512 0.00056 0.00056 -0.00012 0.00044 1.85556 A1 1.86602 0.00025 -0.00060 0.00120 0.00060 1.86662 A2 1.95475 -0.00028 0.00075 -0.00139 -0.00065 1.95411 A3 1.96395 -0.00031 0.00067 -0.00106 -0.00039 1.96356 A4 1.88451 -0.00003 -0.00074 -0.00110 -0.00184 1.88267 A5 1.86595 0.00009 -0.00084 0.00031 -0.00053 1.86542 A6 1.92378 0.00030 0.00059 0.00207 0.00264 1.92643 A7 1.87627 -0.00006 -0.00087 -0.00047 -0.00133 1.87493 A8 1.99768 -0.00024 0.00135 -0.00100 0.00031 1.99799 A9 2.01031 -0.00021 0.00162 -0.00140 0.00019 2.01050 A10 1.76640 0.00034 -0.00246 0.00206 -0.00039 1.76601 A11 1.83818 0.00017 -0.00179 0.00030 -0.00148 1.83670 A12 1.94855 0.00011 0.00121 0.00102 0.00217 1.95072 A13 2.00161 -0.00024 0.00069 -0.00320 -0.00254 1.99908 A14 1.98322 -0.00019 0.00077 -0.00307 -0.00232 1.98090 A15 1.91284 0.00000 0.00116 -0.00445 -0.00333 1.90951 D1 -3.10099 -0.00003 0.00127 -0.00029 0.00098 -3.10001 D2 -1.15407 0.00022 -0.00154 0.00141 -0.00015 -1.15422 D3 1.13970 -0.00008 0.00314 0.00049 0.00364 1.14334 D4 -1.04007 -0.00006 0.00043 -0.00167 -0.00124 -1.04131 D5 0.90685 0.00019 -0.00239 0.00003 -0.00237 0.90448 D6 -3.08256 -0.00011 0.00230 -0.00089 0.00141 -3.08115 D7 1.13871 -0.00012 0.00229 -0.00083 0.00147 1.14018 D8 3.08563 0.00013 -0.00052 0.00087 0.00034 3.08597 D9 -0.90379 -0.00017 0.00416 -0.00005 0.00413 -0.89966 D10 3.11642 0.00025 0.00111 0.01986 0.02096 3.13738 D11 -0.94745 -0.00014 0.00403 0.00788 0.01191 -0.93554 D12 1.01618 0.00038 0.00117 0.02019 0.02135 1.03753 D13 -3.04769 -0.00001 0.00408 0.00821 0.01230 -3.03539 D14 -1.01483 0.00007 0.00154 0.01813 0.01966 -0.99517 D15 1.20449 -0.00032 0.00445 0.00615 0.01061 1.21510 Item Value Threshold Converged? Maximum Force 0.003332 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.025220 0.001800 NO RMS Displacement 0.006370 0.001200 NO Predicted change in Energy=-3.330095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019553 -0.010021 0.008027 2 6 0 -0.076154 -0.023704 1.505295 3 8 0 1.382271 -0.020547 2.067620 4 1 0 1.441435 -0.025067 3.047744 5 1 0 1.943788 -0.739101 1.703546 6 1 0 -0.472551 0.893101 1.940724 7 1 0 -0.546217 -0.910693 1.932507 8 1 0 -1.006887 0.031308 -0.377780 9 1 0 0.551724 0.871087 -0.359531 10 1 0 0.472992 -0.923685 -0.391485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500386 0.000000 3 O 2.469622 1.563081 0.000000 4 H 3.355868 2.163845 0.981918 0.000000 5 H 2.666274 2.152036 0.981922 1.602832 0.000000 6 H 2.189317 1.089615 2.071526 2.394132 2.925582 7 H 2.198847 1.090972 2.128305 2.445168 2.506390 8 H 1.097330 2.101252 3.419173 4.210899 3.692144 9 H 1.093002 2.161586 2.715857 3.633758 2.964259 10 H 1.095445 2.170093 2.773021 3.684249 2.566411 6 7 8 9 10 6 H 0.000000 7 H 1.805316 0.000000 8 H 2.530545 2.537126 0.000000 9 H 2.518094 3.103812 1.770544 0.000000 10 H 3.103863 2.537696 1.761318 1.796782 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] 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 -1.275199 -0.275642 -0.026178 2 6 0 -0.074407 0.620488 0.052596 3 8 0 1.193567 -0.282223 -0.090851 4 1 0 2.046101 0.203794 -0.057126 5 1 0 1.217585 -1.027831 0.547633 6 1 0 0.045632 1.290303 -0.798403 7 1 0 0.052556 1.144530 1.001005 8 1 0 -2.160574 0.370015 0.031888 9 1 0 -1.318109 -0.819288 -0.973418 10 1 0 -1.334087 -0.972817 0.816722 --------------------------------------------------------------------- Rotational constants (GHZ): 30.8054053 8.4174574 7.3246228 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.6162254683 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= 59 RedAO= T EigKep= 6.28D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379823/Gau-13290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000188 0.000103 -0.001173 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2475123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.344444526 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 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 -0.000205115 -0.000147299 -0.000623813 2 6 -0.000848661 -0.000088922 0.000255855 3 8 0.001067003 0.000816617 -0.000020491 4 1 -0.000195784 -0.000213160 0.000359760 5 1 -0.000073401 -0.000418982 -0.000123211 6 1 0.000023917 0.000011119 -0.000088558 7 1 0.000043880 -0.000053689 -0.000037599 8 1 0.000043166 0.000054843 0.000102804 9 1 0.000056905 -0.000005635 0.000060560 10 1 0.000088088 0.000045109 0.000114692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067003 RMS 0.000342621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000822333 RMS 0.000195293 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= -4.31D-05 DEPred=-3.33D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 8.4853D-01 1.3632D-01 Trust test= 1.29D+00 RLast= 4.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00337 0.02864 0.04035 0.04821 Eigenvalues --- 0.05112 0.05891 0.08887 0.12134 0.15572 Eigenvalues --- 0.15911 0.16001 0.16021 0.16106 0.21100 Eigenvalues --- 0.22244 0.28553 0.34799 0.34810 0.34813 Eigenvalues --- 0.34842 0.34985 0.39878 0.42423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.38862337D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41758 -0.41758 Iteration 1 RMS(Cart)= 0.00354267 RMS(Int)= 0.00003214 Iteration 2 RMS(Cart)= 0.00002738 RMS(Int)= 0.00001479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83532 0.00034 -0.00084 0.00140 0.00056 2.83588 R2 2.07365 -0.00007 0.00048 -0.00045 0.00002 2.07368 R3 2.06548 0.00001 -0.00010 0.00006 -0.00004 2.06544 R4 2.07009 -0.00005 -0.00017 -0.00012 -0.00028 2.06981 R5 2.95379 0.00082 0.00704 0.00052 0.00756 2.96135 R6 2.05907 -0.00004 -0.00017 -0.00005 -0.00022 2.05885 R7 2.06164 0.00001 -0.00040 0.00025 -0.00015 2.06149 R8 1.85556 0.00035 0.00018 0.00087 0.00105 1.85660 R9 1.85556 0.00031 0.00018 0.00074 0.00092 1.85649 A1 1.86662 -0.00006 0.00025 -0.00051 -0.00026 1.86637 A2 1.95411 -0.00008 -0.00027 -0.00053 -0.00080 1.95330 A3 1.96356 -0.00010 -0.00016 -0.00048 -0.00064 1.96292 A4 1.88267 0.00007 -0.00077 0.00078 0.00001 1.88268 A5 1.86542 0.00014 -0.00022 0.00147 0.00125 1.86667 A6 1.92643 0.00005 0.00110 -0.00056 0.00055 1.92697 A7 1.87493 0.00000 -0.00056 -0.00024 -0.00079 1.87414 A8 1.99799 -0.00003 0.00013 0.00040 0.00053 1.99852 A9 2.01050 -0.00003 0.00008 0.00018 0.00026 2.01076 A10 1.76601 0.00003 -0.00016 -0.00069 -0.00085 1.76516 A11 1.83670 -0.00001 -0.00062 -0.00119 -0.00181 1.83490 A12 1.95072 0.00005 0.00091 0.00113 0.00203 1.95275 A13 1.99908 -0.00029 -0.00106 -0.00382 -0.00492 1.99416 A14 1.98090 -0.00036 -0.00097 -0.00448 -0.00548 1.97541 A15 1.90951 0.00019 -0.00139 -0.00144 -0.00289 1.90662 D1 -3.10001 0.00000 0.00041 0.00069 0.00110 -3.09891 D2 -1.15422 0.00003 -0.00006 -0.00008 -0.00014 -1.15436 D3 1.14334 0.00004 0.00152 0.00223 0.00375 1.14709 D4 -1.04131 0.00000 -0.00052 0.00102 0.00050 -1.04081 D5 0.90448 0.00003 -0.00099 0.00025 -0.00074 0.90374 D6 -3.08115 0.00004 0.00059 0.00256 0.00316 -3.07799 D7 1.14018 -0.00007 0.00061 -0.00052 0.00010 1.14027 D8 3.08597 -0.00004 0.00014 -0.00129 -0.00114 3.08482 D9 -0.89966 -0.00003 0.00172 0.00103 0.00275 -0.89691 D10 3.13738 0.00018 0.00875 0.00652 0.01526 -3.13054 D11 -0.93554 -0.00014 0.00498 -0.00287 0.00212 -0.93341 D12 1.03753 0.00020 0.00892 0.00649 0.01539 1.05292 D13 -3.03539 -0.00012 0.00514 -0.00289 0.00226 -3.03313 D14 -0.99517 0.00013 0.00821 0.00595 0.01415 -0.98102 D15 1.21510 -0.00018 0.00443 -0.00343 0.00101 1.21611 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.015650 0.001800 NO RMS Displacement 0.003546 0.001200 NO Predicted change in Energy=-8.647497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019203 -0.010605 0.007616 2 6 0 -0.077337 -0.021997 1.505147 3 8 0 1.384953 -0.016741 2.068548 4 1 0 1.439671 -0.033348 3.049354 5 1 0 1.943646 -0.736340 1.700893 6 1 0 -0.473480 0.895305 1.939465 7 1 0 -0.544505 -0.909687 1.933877 8 1 0 -1.007127 0.030432 -0.378549 9 1 0 0.551404 0.870358 -0.360186 10 1 0 0.473524 -0.924698 -0.389498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500683 0.000000 3 O 2.472398 1.567080 0.000000 4 H 3.357145 2.164722 0.982472 0.000000 5 H 2.664087 2.152434 0.982410 1.602041 0.000000 6 H 2.189852 1.089497 2.074190 2.398832 2.926035 7 H 2.199227 1.090894 2.130327 2.439101 2.505040 8 H 1.097342 2.101325 3.422361 4.212055 3.690404 9 H 1.092983 2.161268 2.716707 3.637399 2.961058 10 H 1.095296 2.169792 2.774361 3.681529 2.562514 6 7 8 9 10 6 H 0.000000 7 H 1.806397 0.000000 8 H 2.531002 2.538731 0.000000 9 H 2.517817 3.103595 1.770545 0.000000 10 H 3.103755 2.536668 1.762022 1.796984 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] 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 -1.275817 -0.276349 -0.025483 2 6 0 -0.075988 0.621683 0.051955 3 8 0 1.195666 -0.282637 -0.092407 4 1 0 2.046339 0.206657 -0.045513 5 1 0 1.215042 -1.027732 0.547584 6 1 0 0.043635 1.290506 -0.799731 7 1 0 0.052591 1.144499 1.000733 8 1 0 -2.161899 0.368433 0.031757 9 1 0 -1.317640 -0.820538 -0.972436 10 1 0 -1.332567 -0.972725 0.818029 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7470880 8.4033569 7.3113053 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.5501616514 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= 59 RedAO= T EigKep= 6.29D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379823/Gau-13290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000025 -0.000267 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=2475123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.344454645 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0097 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 -0.000118562 -0.000019788 -0.000144784 2 6 -0.000019137 -0.000065404 0.000105615 3 8 0.000234064 0.000177652 0.000018500 4 1 -0.000096948 -0.000043436 -0.000063130 5 1 -0.000137889 -0.000027748 0.000005949 6 1 0.000016727 -0.000000136 0.000007254 7 1 -0.000030331 -0.000010605 0.000017727 8 1 0.000043023 0.000003291 0.000072391 9 1 0.000054913 -0.000008714 -0.000011495 10 1 0.000054139 -0.000005112 -0.000008027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234064 RMS 0.000079165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150052 RMS 0.000049961 Search for a local minimum. Step number 6 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 6 DE= -1.01D-05 DEPred=-8.65D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 8.4853D-01 8.7454D-02 Trust test= 1.17D+00 RLast= 2.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00342 0.02328 0.04073 0.04797 Eigenvalues --- 0.05087 0.05891 0.08879 0.12123 0.14605 Eigenvalues --- 0.15801 0.16005 0.16014 0.16121 0.21869 Eigenvalues --- 0.22887 0.28222 0.34781 0.34811 0.34813 Eigenvalues --- 0.34841 0.35022 0.39880 0.46047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.13341375D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38898 -0.52184 0.13286 Iteration 1 RMS(Cart)= 0.00080878 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83588 0.00009 0.00049 -0.00012 0.00037 2.83625 R2 2.07368 -0.00007 -0.00014 -0.00008 -0.00022 2.07346 R3 2.06544 0.00003 0.00002 0.00006 0.00008 2.06552 R4 2.06981 0.00003 -0.00006 0.00011 0.00005 2.06986 R5 2.96135 -0.00001 0.00070 -0.00004 0.00066 2.96201 R6 2.05885 -0.00001 -0.00003 -0.00001 -0.00004 2.05881 R7 2.06149 0.00003 0.00007 0.00001 0.00008 2.06157 R8 1.85660 -0.00007 0.00035 -0.00039 -0.00004 1.85656 R9 1.85649 -0.00006 0.00030 -0.00032 -0.00002 1.85647 A1 1.86637 -0.00007 -0.00018 -0.00013 -0.00031 1.86605 A2 1.95330 0.00000 -0.00023 0.00001 -0.00022 1.95308 A3 1.96292 0.00002 -0.00020 0.00019 -0.00001 1.96291 A4 1.88268 0.00004 0.00025 0.00011 0.00036 1.88304 A5 1.86667 0.00004 0.00056 0.00004 0.00059 1.86726 A6 1.92697 -0.00003 -0.00014 -0.00021 -0.00035 1.92662 A7 1.87414 -0.00002 -0.00013 -0.00001 -0.00014 1.87400 A8 1.99852 0.00001 0.00017 -0.00020 -0.00004 1.99849 A9 2.01076 0.00000 0.00008 -0.00004 0.00004 2.01080 A10 1.76516 -0.00001 -0.00028 0.00012 -0.00015 1.76501 A11 1.83490 0.00002 -0.00051 0.00073 0.00023 1.83512 A12 1.95275 -0.00001 0.00050 -0.00045 0.00006 1.95281 A13 1.99416 -0.00012 -0.00158 -0.00056 -0.00215 1.99201 A14 1.97541 -0.00015 -0.00183 -0.00053 -0.00237 1.97304 A15 1.90662 0.00009 -0.00068 -0.00015 -0.00085 1.90577 D1 -3.09891 0.00002 0.00030 0.00041 0.00071 -3.09820 D2 -1.15436 0.00000 -0.00004 0.00045 0.00042 -1.15394 D3 1.14709 0.00000 0.00098 -0.00047 0.00050 1.14759 D4 -1.04081 0.00002 0.00036 0.00047 0.00083 -1.03998 D5 0.90374 0.00000 0.00003 0.00051 0.00054 0.90428 D6 -3.07799 0.00001 0.00104 -0.00042 0.00062 -3.07737 D7 1.14027 0.00000 -0.00016 0.00034 0.00019 1.14046 D8 3.08482 -0.00002 -0.00049 0.00038 -0.00010 3.08472 D9 -0.89691 -0.00002 0.00052 -0.00054 -0.00002 -0.89693 D10 -3.13054 0.00005 0.00315 -0.00049 0.00266 -3.12788 D11 -0.93341 -0.00005 -0.00076 -0.00163 -0.00238 -0.93580 D12 1.05292 0.00005 0.00315 -0.00031 0.00283 1.05575 D13 -3.03313 -0.00006 -0.00076 -0.00146 -0.00221 -3.03534 D14 -0.98102 0.00005 0.00289 -0.00014 0.00275 -0.97827 D15 1.21611 -0.00005 -0.00102 -0.00128 -0.00229 1.21382 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002455 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-6.741049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019185 -0.010669 0.007488 2 6 0 -0.077059 -0.021851 1.505234 3 8 0 1.385745 -0.015442 2.068261 4 1 0 1.438727 -0.034234 3.049103 5 1 0 1.942409 -0.736740 1.700882 6 1 0 -0.473497 0.895353 1.939434 7 1 0 -0.543703 -0.909721 1.934265 8 1 0 -1.007236 0.030306 -0.378109 9 1 0 0.551461 0.870294 -0.360329 10 1 0 0.473919 -0.924617 -0.389562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500876 0.000000 3 O 2.472710 1.567430 0.000000 4 H 3.356647 2.163630 0.982451 0.000000 5 H 2.663372 2.151185 0.982402 1.601534 0.000000 6 H 2.189983 1.089475 2.074350 2.398354 2.925276 7 H 2.199456 1.090935 2.130835 2.437082 2.503027 8 H 1.097226 2.101173 3.422452 4.211019 3.689305 9 H 1.093025 2.161315 2.716359 3.637257 2.960724 10 H 1.095322 2.169980 2.774692 3.680767 2.561584 6 7 8 9 10 6 H 0.000000 7 H 1.806447 0.000000 8 H 2.530649 2.538816 0.000000 9 H 2.517950 3.103707 1.770715 0.000000 10 H 3.103886 2.536916 1.762336 1.796823 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] 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 -1.275967 -0.276283 -0.025352 2 6 0 -0.075882 0.621750 0.051867 3 8 0 1.195811 -0.283059 -0.092888 4 1 0 2.045580 0.207522 -0.043559 5 1 0 1.214182 -1.026230 0.549353 6 1 0 0.043731 1.290378 -0.799945 7 1 0 0.052889 1.144697 1.000594 8 1 0 -2.161680 0.368850 0.031401 9 1 0 -1.317409 -0.820957 -0.972091 10 1 0 -1.332684 -0.972586 0.818257 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7380607 8.4024907 7.3106599 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.5455986153 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= 59 RedAO= T EigKep= 6.29D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379823/Gau-13290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000151 0.000015 0.000034 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=2475123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.344455432 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0097 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 -0.000009917 -0.000002128 0.000014196 2 6 0.000033085 0.000014585 -0.000020044 3 8 -0.000011389 -0.000002605 -0.000010101 4 1 -0.000007548 0.000009794 0.000000018 5 1 -0.000014560 -0.000003817 0.000003744 6 1 -0.000002489 0.000008033 0.000006072 7 1 0.000003099 0.000000900 0.000020515 8 1 -0.000001304 -0.000006002 0.000000229 9 1 0.000008166 -0.000011385 -0.000009549 10 1 0.000002859 -0.000007375 -0.000005079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033085 RMS 0.000010951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033861 RMS 0.000008343 Search for a local minimum. Step number 7 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 6 7 DE= -7.87D-07 DEPred=-6.74D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.30D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00346 0.02156 0.04033 0.04857 Eigenvalues --- 0.05087 0.05894 0.08926 0.12170 0.14347 Eigenvalues --- 0.15869 0.16009 0.16014 0.16142 0.21483 Eigenvalues --- 0.22464 0.28490 0.34792 0.34813 0.34826 Eigenvalues --- 0.34840 0.34899 0.39885 0.43790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.29535464D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03315 -0.01942 -0.03509 0.02135 Iteration 1 RMS(Cart)= 0.00031635 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83625 0.00000 0.00006 -0.00004 0.00002 2.83626 R2 2.07346 0.00000 -0.00003 0.00002 -0.00001 2.07345 R3 2.06552 0.00000 0.00001 0.00000 0.00001 2.06552 R4 2.06986 0.00001 0.00001 0.00001 0.00002 2.06988 R5 2.96201 -0.00003 -0.00023 0.00002 -0.00021 2.96180 R6 2.05881 0.00001 0.00000 0.00002 0.00002 2.05883 R7 2.06157 0.00001 0.00002 0.00001 0.00003 2.06160 R8 1.85656 0.00000 0.00000 0.00000 0.00000 1.85657 R9 1.85647 -0.00001 0.00000 -0.00001 -0.00001 1.85646 A1 1.86605 0.00000 -0.00003 0.00004 0.00001 1.86607 A2 1.95308 0.00000 0.00000 0.00000 -0.00001 1.95308 A3 1.96291 0.00001 0.00000 0.00005 0.00005 1.96296 A4 1.88304 0.00000 0.00005 -0.00001 0.00004 1.88308 A5 1.86726 0.00000 0.00005 -0.00003 0.00001 1.86727 A6 1.92662 -0.00001 -0.00006 -0.00005 -0.00011 1.92652 A7 1.87400 0.00001 0.00001 0.00005 0.00007 1.87407 A8 1.99849 0.00000 0.00000 0.00002 0.00002 1.99851 A9 2.01080 0.00001 0.00000 0.00003 0.00003 2.01083 A10 1.76501 0.00000 -0.00001 0.00010 0.00009 1.76510 A11 1.83512 -0.00002 0.00001 -0.00012 -0.00011 1.83502 A12 1.95281 0.00000 -0.00002 -0.00008 -0.00009 1.95272 A13 1.99201 -0.00001 -0.00008 -0.00005 -0.00013 1.99188 A14 1.97304 -0.00001 -0.00010 -0.00004 -0.00014 1.97290 A15 1.90577 0.00001 0.00000 -0.00002 -0.00001 1.90576 D1 -3.09820 0.00000 0.00002 -0.00031 -0.00029 -3.09849 D2 -1.15394 0.00000 0.00002 -0.00015 -0.00013 -1.15407 D3 1.14759 0.00000 -0.00001 -0.00021 -0.00022 1.14737 D4 -1.03998 0.00000 0.00006 -0.00029 -0.00023 -1.04021 D5 0.90428 0.00000 0.00006 -0.00013 -0.00007 0.90420 D6 -3.07737 0.00000 0.00003 -0.00020 -0.00016 -3.07754 D7 1.14046 -0.00001 -0.00002 -0.00032 -0.00034 1.14012 D8 3.08472 0.00000 -0.00003 -0.00016 -0.00018 3.08453 D9 -0.89693 0.00000 -0.00005 -0.00022 -0.00027 -0.89721 D10 -3.12788 0.00000 -0.00015 -0.00045 -0.00060 -3.12849 D11 -0.93580 -0.00001 -0.00030 -0.00055 -0.00085 -0.93665 D12 1.05575 0.00000 -0.00015 -0.00054 -0.00069 1.05506 D13 -3.03534 -0.00001 -0.00031 -0.00064 -0.00094 -3.03629 D14 -0.97827 0.00001 -0.00013 -0.00046 -0.00059 -0.97886 D15 1.21382 0.00000 -0.00029 -0.00055 -0.00084 1.21298 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001120 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-1.543824D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0972 -DE/DX = 0.0 ! ! R3 R(1,9) 1.093 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5674 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0895 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0909 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9825 -DE/DX = 0.0 ! ! R9 R(3,5) 0.9824 -DE/DX = 0.0 ! ! A1 A(2,1,8) 106.917 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9034 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.4666 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.89 -DE/DX = 0.0 ! ! A5 A(8,1,10) 106.986 -DE/DX = 0.0 ! ! A6 A(9,1,10) 110.3874 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.3723 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.5049 -DE/DX = 0.0 ! ! A9 A(1,2,7) 115.2103 -DE/DX = 0.0 ! ! A10 A(3,2,6) 101.1274 -DE/DX = 0.0 ! ! A11 A(3,2,7) 105.1447 -DE/DX = 0.0 ! ! A12 A(6,2,7) 111.8878 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.1336 -DE/DX = 0.0 ! ! A14 A(2,3,5) 113.0468 -DE/DX = 0.0 ! ! A15 A(4,3,5) 109.1927 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.5138 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -66.1161 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 65.7522 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.5863 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 51.8114 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) -176.3204 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 65.3436 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) 176.7413 -DE/DX = 0.0 ! ! D9 D(10,1,2,7) -51.3904 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.2146 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -53.6172 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 60.4902 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) -173.9124 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) -56.0508 -DE/DX = 0.0 ! ! D15 D(7,2,3,5) 69.5466 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019185 -0.010669 0.007488 2 6 0 -0.077059 -0.021851 1.505234 3 8 0 1.385745 -0.015442 2.068261 4 1 0 1.438727 -0.034234 3.049103 5 1 0 1.942409 -0.736740 1.700882 6 1 0 -0.473497 0.895353 1.939434 7 1 0 -0.543703 -0.909721 1.934265 8 1 0 -1.007236 0.030306 -0.378109 9 1 0 0.551461 0.870294 -0.360329 10 1 0 0.473919 -0.924617 -0.389562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500876 0.000000 3 O 2.472710 1.567430 0.000000 4 H 3.356647 2.163630 0.982451 0.000000 5 H 2.663372 2.151185 0.982402 1.601534 0.000000 6 H 2.189983 1.089475 2.074350 2.398354 2.925276 7 H 2.199456 1.090935 2.130835 2.437082 2.503027 8 H 1.097226 2.101173 3.422452 4.211019 3.689305 9 H 1.093025 2.161315 2.716359 3.637257 2.960724 10 H 1.095322 2.169980 2.774692 3.680767 2.561584 6 7 8 9 10 6 H 0.000000 7 H 1.806447 0.000000 8 H 2.530649 2.538816 0.000000 9 H 2.517950 3.103707 1.770715 0.000000 10 H 3.103886 2.536916 1.762336 1.796823 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] 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 -1.275967 -0.276283 -0.025352 2 6 0 -0.075882 0.621750 0.051867 3 8 0 1.195811 -0.283059 -0.092888 4 1 0 2.045580 0.207522 -0.043559 5 1 0 1.214182 -1.026230 0.549353 6 1 0 0.043731 1.290378 -0.799945 7 1 0 0.052889 1.144697 1.000594 8 1 0 -2.161680 0.368850 0.031401 9 1 0 -1.317409 -0.820957 -0.972091 10 1 0 -1.332684 -0.972586 0.818257 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7380607 8.4024907 7.3106599 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.51311 -10.48848 -10.38124 -1.36853 -0.99803 Alpha occ. eigenvalues -- -0.88167 -0.84884 -0.75909 -0.70414 -0.63664 Alpha occ. eigenvalues -- -0.60694 -0.58814 -0.56593 Alpha virt. eigenvalues -- -0.21729 -0.13899 -0.12419 -0.07430 -0.05055 Alpha virt. eigenvalues -- -0.03125 -0.01209 0.00930 0.03217 0.28683 Alpha virt. eigenvalues -- 0.31843 0.33626 0.34504 0.44939 0.45698 Alpha virt. eigenvalues -- 0.52753 0.59560 0.63234 0.63897 0.68981 Alpha virt. eigenvalues -- 0.69485 0.72420 0.75289 0.79784 0.83303 Alpha virt. eigenvalues -- 0.85836 1.09687 1.19325 1.24154 1.36836 Alpha virt. eigenvalues -- 1.47345 1.59840 1.65839 1.71772 1.78137 Alpha virt. eigenvalues -- 1.91749 1.95718 2.01612 2.11406 2.16537 Alpha virt. eigenvalues -- 2.27773 2.32060 2.50224 3.42890 3.95722 Alpha virt. eigenvalues -- 4.16260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096915 0.360686 -0.033822 0.002579 0.001101 -0.026991 2 C 0.360686 4.995671 0.107163 -0.006679 -0.008703 0.377204 3 O -0.033822 0.107163 8.076311 0.249575 0.246827 -0.023609 4 H 0.002579 -0.006679 0.249575 0.255423 -0.010354 -0.000881 5 H 0.001101 -0.008703 0.246827 -0.010354 0.260136 0.002773 6 H -0.026991 0.377204 -0.023609 -0.000881 0.002773 0.443092 7 H -0.033102 0.376922 -0.026210 -0.000617 -0.001143 -0.028989 8 H 0.371731 -0.025697 0.002162 -0.000106 -0.000179 -0.001558 9 H 0.378704 -0.031192 -0.000311 0.000017 -0.000203 -0.004290 10 H 0.378410 -0.033679 -0.002167 -0.000008 0.003704 0.003454 7 8 9 10 1 C -0.033102 0.371731 0.378704 0.378410 2 C 0.376922 -0.025697 -0.031192 -0.033679 3 O -0.026210 0.002162 -0.000311 -0.002167 4 H -0.000617 -0.000106 0.000017 -0.000008 5 H -0.001143 -0.000179 -0.000203 0.003704 6 H -0.028989 -0.001558 -0.004290 0.003454 7 H 0.468675 -0.000425 0.003545 -0.004397 8 H -0.000425 0.443244 -0.016696 -0.018841 9 H 0.003545 -0.016696 0.465463 -0.024808 10 H -0.004397 -0.018841 -0.024808 0.493268 Mulliken charges: 1 1 C -0.496212 2 C -0.111695 3 O -0.595920 4 H 0.511050 5 H 0.506041 6 H 0.259794 7 H 0.245742 8 H 0.246365 9 H 0.229771 10 H 0.205064 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184988 2 C 0.393841 3 O 0.421171 Electronic spatial extent (au): = 199.8550 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2123 Y= 0.1651 Z= 1.2564 Tot= 3.4533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6954 YY= -14.5566 ZZ= -17.0737 XY= -0.6431 XZ= 1.6390 YZ= -1.5780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0798 YY= -1.7813 ZZ= -4.2985 XY= -0.6431 XZ= 1.6390 YZ= -1.5780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8637 YYY= -1.9992 ZZZ= 0.7265 XYY= 4.4922 XXY= -0.1176 XXZ= 1.7753 XZZ= 2.6205 YZZ= -0.4804 YYZ= 1.5343 XYZ= -2.1135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.5960 YYYY= -48.2197 ZZZZ= -28.0291 XXXY= -2.5057 XXXZ= 2.0189 YYYX= -4.9622 YYYZ= -3.0189 ZZZX= 1.6203 ZZZY= -0.7167 XXYY= -29.2998 XXZZ= -29.7024 YYZZ= -10.0416 XXYZ= -2.5848 YYXZ= 1.8762 ZZXY= 0.0026 N-N= 8.754559861528D+01 E-N=-5.303090792021D+02 KE= 1.538467586272D+02 B after Tr= -0.000137 0.012873 0.009400 Rot= 0.999970 0.001849 -0.007472 0.001321 Ang= 0.89 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,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=1.50087647 B2=1.56742987 B3=0.98245126 B4=0.98240171 B5=1.08947505 B6=1.09093457 B7=1.09722583 B8=1.09302454 B9=1.09532239 A1=107.37231969 A2=114.1336416 A3=113.04679897 A4=114.50489939 A5=115.21027384 A6=106.91704216 A7=111.90338537 A8=112.46662602 D1=-179.2145772 D2=-53.61717261 D3=111.39771128 D4=-116.73401582 D5=-177.5138295 D6=-59.58634925 D7=65.34361911 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C2H7O1(1+)\BESSELMAN\14-Jun- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H7O(+1) proton ated ethanol\\1,1\C,0.0373556445,-0.007455341,0.0002384404\C,-0.058888 2956,-0.0186370108,1.4979841607\O,1.4039156226,-0.0122285547,2.0610117 012\H,1.4568977777,-0.0310206405,3.0418532967\H,1.9605797288,-0.733526 3153,1.6936321617\H,-0.4553264714,0.8985668911,1.9321841858\H,-0.52553 23475,-0.9065075044,1.9270150937\H,-0.9890656732,0.0335199696,-0.38535 8259\H,0.569630937,0.8735081673,-0.3675780276\H,0.4920896279,-0.921402 712,-0.3968111038\\Version=EM64L-G09RevD.01\State=1-A\HF=-155.3444554\ RMSD=8.019e-09\RMSF=1.095e-05\Dipole=0.5843864,-0.5201518,1.1107545\Qu adrupole=0.4832238,-2.8338123,2.3505885,-1.9467744,2.8923332,-0.489341 9\PG=C01 [X(C2H7O1)]\\@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 2 minutes 19.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 14 09:04:43 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379823/Gau-13290.chk" ---------------------------- C2H7O(+1) protonated ethanol ---------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0191853473,-0.0106691769,0.007487942 C,0,-0.0770585928,-0.0218508468,1.5052336624 O,0,1.3857453254,-0.0154423906,2.0682612029 H,0,1.4387274805,-0.0342344764,3.0491027984 H,0,1.9424094316,-0.7367401512,1.7008816634 H,0,-0.4734967686,0.8953530552,1.9394336875 H,0,-0.5437026447,-0.9097213403,1.9342645954 H,0,-1.0072359704,0.0303061337,-0.3781087573 H,0,0.5514606398,0.8702943314,-0.3603285259 H,0,0.4739193307,-0.9246165479,-0.3895616021 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.093 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5674 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0895 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.0909 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9825 calculate D2E/DX2 analytically ! ! R9 R(3,5) 0.9824 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 106.917 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 111.9034 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 112.4666 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 107.89 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 106.986 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 110.3874 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.3723 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.5049 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 115.2103 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 101.1274 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 105.1447 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 111.8878 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.1336 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 113.0468 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 109.1927 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -177.5138 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,6) -66.1161 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) 65.7522 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -59.5863 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,6) 51.8114 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,7) -176.3204 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 65.3436 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,6) 176.7413 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,7) -51.3904 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.2146 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -53.6172 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) 60.4902 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,5) -173.9124 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) -56.0508 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,5) 69.5466 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019185 -0.010669 0.007488 2 6 0 -0.077059 -0.021851 1.505234 3 8 0 1.385745 -0.015442 2.068261 4 1 0 1.438727 -0.034234 3.049103 5 1 0 1.942409 -0.736740 1.700882 6 1 0 -0.473497 0.895353 1.939434 7 1 0 -0.543703 -0.909721 1.934265 8 1 0 -1.007236 0.030306 -0.378109 9 1 0 0.551461 0.870294 -0.360329 10 1 0 0.473919 -0.924617 -0.389562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500876 0.000000 3 O 2.472710 1.567430 0.000000 4 H 3.356647 2.163630 0.982451 0.000000 5 H 2.663372 2.151185 0.982402 1.601534 0.000000 6 H 2.189983 1.089475 2.074350 2.398354 2.925276 7 H 2.199456 1.090935 2.130835 2.437082 2.503027 8 H 1.097226 2.101173 3.422452 4.211019 3.689305 9 H 1.093025 2.161315 2.716359 3.637257 2.960724 10 H 1.095322 2.169980 2.774692 3.680767 2.561584 6 7 8 9 10 6 H 0.000000 7 H 1.806447 0.000000 8 H 2.530649 2.538816 0.000000 9 H 2.517950 3.103707 1.770715 0.000000 10 H 3.103886 2.536916 1.762336 1.796823 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] 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 -1.275967 -0.276283 -0.025352 2 6 0 -0.075882 0.621750 0.051867 3 8 0 1.195811 -0.283059 -0.092888 4 1 0 2.045580 0.207522 -0.043559 5 1 0 1.214182 -1.026230 0.549353 6 1 0 0.043731 1.290378 -0.799945 7 1 0 0.052889 1.144697 1.000594 8 1 0 -2.161680 0.368850 0.031401 9 1 0 -1.317409 -0.820957 -0.972091 10 1 0 -1.332684 -0.972586 0.818257 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7380607 8.4024907 7.3106599 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.5455986153 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= 59 RedAO= T EigKep= 6.29D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379823/Gau-13290.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=2475123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.344455432 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 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=2446320. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.81D-15 3.03D-09 XBig12= 1.57D+01 2.12D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.81D-15 3.03D-09 XBig12= 2.38D-01 1.42D-01. 30 vectors produced by pass 2 Test12= 1.81D-15 3.03D-09 XBig12= 7.82D-04 6.30D-03. 30 vectors produced by pass 3 Test12= 1.81D-15 3.03D-09 XBig12= 5.74D-07 1.71D-04. 29 vectors produced by pass 4 Test12= 1.81D-15 3.03D-09 XBig12= 2.40D-10 2.20D-06. 6 vectors produced by pass 5 Test12= 1.81D-15 3.03D-09 XBig12= 6.71D-14 4.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 155 with 33 vectors. Isotropic polarizability for W= 0.000000 25.30 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.51311 -10.48848 -10.38124 -1.36853 -0.99803 Alpha occ. eigenvalues -- -0.88167 -0.84884 -0.75909 -0.70414 -0.63664 Alpha occ. eigenvalues -- -0.60694 -0.58814 -0.56593 Alpha virt. eigenvalues -- -0.21729 -0.13899 -0.12419 -0.07430 -0.05055 Alpha virt. eigenvalues -- -0.03125 -0.01209 0.00930 0.03217 0.28683 Alpha virt. eigenvalues -- 0.31843 0.33626 0.34504 0.44939 0.45698 Alpha virt. eigenvalues -- 0.52753 0.59560 0.63234 0.63897 0.68981 Alpha virt. eigenvalues -- 0.69485 0.72420 0.75289 0.79784 0.83303 Alpha virt. eigenvalues -- 0.85836 1.09687 1.19325 1.24154 1.36836 Alpha virt. eigenvalues -- 1.47345 1.59840 1.65839 1.71772 1.78137 Alpha virt. eigenvalues -- 1.91749 1.95718 2.01612 2.11406 2.16537 Alpha virt. eigenvalues -- 2.27773 2.32060 2.50224 3.42890 3.95722 Alpha virt. eigenvalues -- 4.16260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096915 0.360686 -0.033822 0.002579 0.001101 -0.026991 2 C 0.360686 4.995671 0.107163 -0.006679 -0.008703 0.377204 3 O -0.033822 0.107163 8.076311 0.249575 0.246827 -0.023609 4 H 0.002579 -0.006679 0.249575 0.255423 -0.010354 -0.000881 5 H 0.001101 -0.008703 0.246827 -0.010354 0.260136 0.002773 6 H -0.026991 0.377204 -0.023609 -0.000881 0.002773 0.443092 7 H -0.033102 0.376922 -0.026210 -0.000617 -0.001143 -0.028989 8 H 0.371731 -0.025697 0.002162 -0.000106 -0.000179 -0.001558 9 H 0.378704 -0.031192 -0.000311 0.000017 -0.000203 -0.004290 10 H 0.378410 -0.033679 -0.002167 -0.000008 0.003704 0.003454 7 8 9 10 1 C -0.033102 0.371731 0.378704 0.378410 2 C 0.376922 -0.025697 -0.031192 -0.033679 3 O -0.026210 0.002162 -0.000311 -0.002167 4 H -0.000617 -0.000106 0.000017 -0.000008 5 H -0.001143 -0.000179 -0.000203 0.003704 6 H -0.028989 -0.001558 -0.004290 0.003454 7 H 0.468675 -0.000425 0.003545 -0.004397 8 H -0.000425 0.443244 -0.016696 -0.018841 9 H 0.003545 -0.016696 0.465463 -0.024808 10 H -0.004397 -0.018841 -0.024808 0.493268 Mulliken charges: 1 1 C -0.496212 2 C -0.111695 3 O -0.595920 4 H 0.511050 5 H 0.506041 6 H 0.259794 7 H 0.245742 8 H 0.246365 9 H 0.229771 10 H 0.205064 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184988 2 C 0.393841 3 O 0.421171 APT charges: 1 1 C -0.081353 2 C 0.618278 3 O -0.567705 4 H 0.389253 5 H 0.379806 6 H 0.045298 7 H 0.020407 8 H 0.095567 9 H 0.060475 10 H 0.039975 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.114664 2 C 0.683982 3 O 0.201353 Electronic spatial extent (au): = 199.8550 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2123 Y= 0.1651 Z= 1.2564 Tot= 3.4533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6954 YY= -14.5566 ZZ= -17.0737 XY= -0.6431 XZ= 1.6390 YZ= -1.5780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0798 YY= -1.7813 ZZ= -4.2985 XY= -0.6431 XZ= 1.6390 YZ= -1.5780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8637 YYY= -1.9992 ZZZ= 0.7265 XYY= 4.4922 XXY= -0.1176 XXZ= 1.7753 XZZ= 2.6205 YZZ= -0.4804 YYZ= 1.5343 XYZ= -2.1135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.5960 YYYY= -48.2197 ZZZZ= -28.0291 XXXY= -2.5057 XXXZ= 2.0189 YYYX= -4.9622 YYYZ= -3.0189 ZZZX= 1.6203 ZZZY= -0.7167 XXYY= -29.2998 XXZZ= -29.7024 YYZZ= -10.0416 XXYZ= -2.5848 YYXZ= 1.8762 ZZXY= 0.0026 N-N= 8.754559861528D+01 E-N=-5.303090789612D+02 KE= 1.538467586068D+02 Exact polarizability: 29.138 0.520 24.467 0.275 -0.955 22.280 Approx polarizability: 35.315 -0.029 31.678 -0.027 -1.475 29.337 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 --- -24.8982 -23.6882 0.0011 0.0014 0.0017 12.5792 Low frequencies --- 201.1489 258.3923 367.2404 Diagonal vibrational polarizability: 24.1162451 25.8506297 15.0924401 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 -- 201.1457 258.3887 367.2381 Red. masses -- 1.0589 1.1056 2.4541 Frc consts -- 0.0252 0.0435 0.1950 IR Inten -- 59.4243 3.4024 3.7882 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 0.01 0.00 0.00 0.20 -0.05 -0.01 2 6 0.00 0.02 -0.03 0.00 0.01 -0.08 0.03 0.16 0.03 3 8 0.00 0.03 -0.02 0.00 0.00 0.05 -0.21 -0.05 0.00 4 1 0.02 -0.07 0.67 0.00 -0.02 0.15 -0.04 -0.31 -0.24 5 1 -0.35 -0.37 -0.47 -0.10 -0.01 0.04 -0.34 0.03 0.09 6 1 -0.02 -0.01 -0.06 0.01 -0.05 -0.12 0.03 0.17 0.03 7 1 0.00 0.04 -0.05 -0.02 0.08 -0.11 0.04 0.14 0.04 8 1 0.00 -0.03 -0.06 0.00 -0.06 0.61 -0.03 -0.38 -0.07 9 1 0.04 -0.12 0.09 -0.32 0.34 -0.18 0.47 -0.08 -0.01 10 1 0.01 0.08 0.12 0.35 -0.33 -0.24 0.41 -0.08 -0.02 4 5 6 A A A Frequencies -- 655.6333 733.1878 828.3093 Red. masses -- 5.0931 1.1512 1.0891 Frc consts -- 1.2899 0.3646 0.4403 IR Inten -- 112.2153 226.8957 2.0992 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.04 2 6 0.32 -0.31 -0.04 -0.03 0.03 0.01 0.00 0.01 -0.07 3 8 -0.27 0.22 0.07 0.02 0.03 0.08 0.01 0.01 0.03 4 1 -0.23 0.18 -0.26 0.24 -0.32 -0.53 0.08 -0.11 -0.11 5 1 -0.12 -0.06 -0.26 0.18 -0.44 -0.50 -0.04 -0.03 -0.02 6 1 0.06 -0.22 -0.01 0.01 -0.12 -0.10 0.23 0.38 0.26 7 1 0.03 -0.13 -0.09 -0.06 0.17 -0.07 -0.23 -0.41 0.19 8 1 0.36 0.38 0.03 -0.03 -0.02 -0.01 0.00 -0.02 0.17 9 1 -0.22 -0.01 0.01 0.00 0.02 -0.03 -0.31 -0.31 0.15 10 1 -0.20 0.03 0.01 -0.03 -0.03 -0.03 0.28 0.27 0.21 7 8 9 A A A Frequencies -- 930.4173 962.7994 1148.6319 Red. masses -- 1.1201 2.0821 1.6594 Frc consts -- 0.5713 1.1372 1.2899 IR Inten -- 9.0648 29.2424 21.0300 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.01 0.23 0.04 -0.01 0.02 0.12 0.08 2 6 0.00 0.02 0.00 -0.19 -0.04 0.00 -0.07 -0.12 -0.11 3 8 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.03 0.04 4 1 0.33 -0.46 -0.08 -0.13 0.14 0.02 0.11 -0.13 -0.10 5 1 -0.48 0.21 0.19 0.20 -0.11 -0.08 -0.15 0.00 0.00 6 1 -0.26 0.10 0.03 -0.21 -0.10 -0.04 -0.39 0.19 0.08 7 1 0.00 -0.01 0.02 -0.38 -0.04 0.02 0.19 -0.48 0.03 8 1 0.23 0.25 -0.03 0.53 0.47 0.07 -0.18 -0.15 -0.18 9 1 -0.18 0.05 -0.05 -0.13 0.13 -0.04 0.46 0.24 -0.01 10 1 -0.33 -0.08 -0.02 -0.05 0.20 0.10 0.16 -0.12 -0.12 10 11 12 A A A Frequencies -- 1211.8078 1294.2417 1408.4103 Red. masses -- 1.5811 1.1372 1.2045 Frc consts -- 1.3680 1.1223 1.4077 IR Inten -- 9.3562 4.8430 11.4997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 -0.08 0.00 0.01 0.09 0.00 0.04 0.01 2 6 -0.03 -0.12 0.12 0.00 -0.02 -0.04 0.11 0.02 -0.01 3 8 0.03 0.04 -0.04 0.00 0.01 -0.03 0.01 -0.04 0.00 4 1 0.21 -0.27 -0.01 0.06 -0.08 0.00 -0.07 0.09 0.00 5 1 -0.29 0.17 0.12 -0.06 0.06 0.03 0.10 -0.08 -0.02 6 1 -0.05 -0.44 -0.11 0.58 -0.04 0.03 -0.66 0.20 0.01 7 1 -0.29 0.24 -0.05 -0.67 0.02 0.04 -0.60 0.14 0.04 8 1 -0.16 -0.15 0.19 -0.02 -0.01 -0.13 -0.11 -0.11 -0.05 9 1 0.08 -0.21 0.10 0.21 0.20 -0.03 -0.10 -0.13 0.10 10 1 0.39 0.23 0.06 -0.15 -0.21 -0.09 -0.06 -0.12 -0.13 13 14 15 A A A Frequencies -- 1439.7128 1500.4625 1518.4350 Red. masses -- 1.1972 1.0347 1.0886 Frc consts -- 1.4621 1.3725 1.4787 IR Inten -- 35.2898 16.2652 5.8635 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.05 0.01 0.00 0.00 -0.04 -0.02 -0.07 0.00 2 6 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 0.01 0.00 3 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 -0.02 -0.02 0.04 -0.02 -0.01 0.02 -0.01 5 1 -0.05 0.02 0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.01 6 1 0.10 -0.12 -0.06 -0.01 0.08 0.03 -0.15 -0.10 -0.11 7 1 0.09 -0.10 0.03 -0.03 -0.03 -0.01 -0.16 -0.11 0.09 8 1 -0.34 -0.55 -0.08 -0.03 -0.10 0.67 -0.10 -0.15 -0.06 9 1 -0.52 0.05 0.03 0.47 -0.09 0.01 0.03 0.57 -0.36 10 1 -0.47 0.04 -0.03 -0.52 0.16 0.08 0.09 0.47 0.43 16 17 18 A A A Frequencies -- 1521.9133 1693.1966 3065.5870 Red. masses -- 1.1083 1.0837 1.0373 Frc consts -- 1.5125 1.8305 5.7436 IR Inten -- 5.1723 135.6338 4.7610 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 2 6 -0.03 -0.09 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 3 8 0.01 -0.01 0.00 -0.06 0.03 -0.02 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.26 -0.52 0.40 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.69 0.11 0.09 0.00 0.00 0.00 6 1 0.06 0.49 0.45 -0.06 0.03 0.01 0.00 -0.01 0.02 7 1 0.06 0.58 -0.37 0.01 -0.02 -0.01 0.00 0.00 0.00 8 1 -0.05 -0.09 -0.05 -0.02 -0.04 0.03 0.52 -0.38 -0.03 9 1 -0.06 0.15 -0.09 0.01 0.01 -0.01 0.01 0.22 0.40 10 1 0.00 0.12 0.10 -0.04 0.02 0.01 0.02 0.39 -0.47 19 20 21 A A A Frequencies -- 3128.6437 3137.8512 3163.5507 Red. masses -- 1.0937 1.0668 1.1042 Frc consts -- 6.3073 6.1885 6.5112 IR Inten -- 2.7129 2.3797 1.1309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.02 0.03 -0.02 -0.01 0.03 0.09 2 6 -0.01 -0.03 0.00 0.01 0.06 0.02 0.00 0.01 -0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.03 0.17 -0.23 -0.06 -0.31 0.41 -0.02 -0.13 0.16 7 1 0.04 0.14 0.28 -0.09 -0.34 -0.65 -0.01 0.00 0.00 8 1 0.55 -0.39 -0.04 0.22 -0.15 -0.02 0.18 -0.13 0.01 9 1 -0.01 -0.07 -0.14 0.00 0.02 0.03 -0.03 -0.43 -0.75 10 1 -0.03 -0.36 0.45 -0.02 -0.21 0.26 0.01 0.25 -0.30 22 23 24 A A A Frequencies -- 3218.3316 3586.6973 3678.1811 Red. masses -- 1.1163 1.0427 1.0887 Frc consts -- 6.8121 7.9029 8.6779 IR Inten -- 0.1009 174.6546 263.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.10 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.04 -0.06 0.03 4 1 0.01 0.00 0.00 0.60 0.36 0.01 0.61 0.36 0.04 5 1 -0.01 -0.01 0.01 0.00 -0.55 0.45 -0.01 0.52 -0.46 6 1 0.09 0.47 -0.61 0.00 -0.01 0.01 0.00 0.01 -0.01 7 1 -0.08 -0.28 -0.52 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.07 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.07 -0.08 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 8 and mass 15.99491 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: 47.04969 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 58.713568 214.786457 246.864335 X 0.999714 0.020451 0.012386 Y -0.019838 0.998663 -0.047743 Z -0.013346 0.047484 0.998783 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.47519 0.40326 0.35086 Rotational constants (GHZ): 30.73806 8.40249 7.31066 Zero-point vibrational energy 243157.6 (Joules/Mol) 58.11606 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 289.40 371.76 528.37 943.31 1054.89 (Kelvin) 1191.75 1338.66 1385.25 1652.62 1743.52 1862.12 2026.39 2071.42 2158.83 2184.69 2189.69 2436.13 4410.69 4501.41 4514.66 4551.64 4630.46 5160.45 5292.08 Zero-point correction= 0.092614 (Hartree/Particle) Thermal correction to Energy= 0.097293 Thermal correction to Enthalpy= 0.098238 Thermal correction to Gibbs Free Energy= 0.066758 Sum of electronic and zero-point Energies= -155.251842 Sum of electronic and thermal Energies= -155.247162 Sum of electronic and thermal Enthalpies= -155.246218 Sum of electronic and thermal Free Energies= -155.277698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.053 15.293 66.255 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.471 Rotational 0.889 2.981 22.658 Vibrational 59.275 9.332 6.126 Vibration 1 0.638 1.838 2.123 Vibration 2 0.667 1.749 1.673 Vibration 3 0.740 1.540 1.091 Q Log10(Q) Ln(Q) Total Bot 0.196643D-30 -30.706321 -70.703918 Total V=0 0.781617D+12 11.892994 27.384631 Vib (Bot) 0.776140D-42 -42.110060 -96.961996 Vib (Bot) 1 0.990863D+00 -0.003986 -0.009179 Vib (Bot) 2 0.752298D+00 -0.123610 -0.284623 Vib (Bot) 3 0.496684D+00 -0.303920 -0.699801 Vib (V=0) 0.308500D+01 0.489255 1.126552 Vib (V=0) 1 0.160987D+01 0.206791 0.476153 Vib (V=0) 2 0.140330D+01 0.147151 0.338827 Vib (V=0) 3 0.120477D+01 0.080903 0.186286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.126850D+08 7.103290 16.355930 Rotational 0.199732D+05 4.300448 9.902148 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009910 -0.000002146 0.000014199 2 6 0.000033073 0.000014576 -0.000020072 3 8 -0.000011376 -0.000002612 -0.000010108 4 1 -0.000007549 0.000009795 0.000000027 5 1 -0.000014563 -0.000003812 0.000003747 6 1 -0.000002489 0.000008040 0.000006079 7 1 0.000003102 0.000000904 0.000020518 8 1 -0.000001305 -0.000006001 0.000000231 9 1 0.000008165 -0.000011382 -0.000009549 10 1 0.000002853 -0.000007362 -0.000005073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033073 RMS 0.000010951 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033850 RMS 0.000008342 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 --- 0.00140 0.00277 0.02097 0.03883 0.04209 Eigenvalues --- 0.04547 0.05255 0.07102 0.10239 0.11538 Eigenvalues --- 0.12434 0.12718 0.13194 0.16865 0.19007 Eigenvalues --- 0.23826 0.32165 0.34114 0.34483 0.35277 Eigenvalues --- 0.35340 0.36039 0.47381 0.47580 Angle between quadratic step and forces= 78.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060144 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83625 0.00000 0.00000 -0.00002 -0.00002 2.83623 R2 2.07346 0.00000 0.00000 0.00000 0.00000 2.07345 R3 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R4 2.06986 0.00001 0.00000 0.00002 0.00002 2.06988 R5 2.96201 -0.00003 0.00000 -0.00018 -0.00018 2.96183 R6 2.05881 0.00001 0.00000 0.00003 0.00003 2.05884 R7 2.06157 0.00001 0.00000 0.00003 0.00003 2.06160 R8 1.85656 0.00000 0.00000 0.00001 0.00001 1.85657 R9 1.85647 -0.00001 0.00000 -0.00001 -0.00001 1.85646 A1 1.86605 0.00000 0.00000 0.00001 0.00001 1.86606 A2 1.95308 0.00000 0.00000 0.00000 0.00000 1.95309 A3 1.96291 0.00001 0.00000 0.00007 0.00007 1.96298 A4 1.88304 0.00000 0.00000 0.00006 0.00006 1.88310 A5 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A6 1.92662 -0.00001 0.00000 -0.00013 -0.00013 1.92649 A7 1.87400 0.00001 0.00000 0.00007 0.00007 1.87407 A8 1.99849 0.00000 0.00000 0.00003 0.00003 1.99852 A9 2.01080 0.00001 0.00000 0.00007 0.00007 2.01087 A10 1.76501 0.00000 0.00000 0.00007 0.00007 1.76507 A11 1.83512 -0.00002 0.00000 -0.00010 -0.00010 1.83502 A12 1.95281 0.00000 0.00000 -0.00014 -0.00014 1.95267 A13 1.99201 -0.00001 0.00000 -0.00016 -0.00016 1.99185 A14 1.97304 -0.00001 0.00000 -0.00012 -0.00012 1.97292 A15 1.90577 0.00001 0.00000 -0.00001 -0.00001 1.90576 D1 -3.09820 0.00000 0.00000 -0.00027 -0.00027 -3.09847 D2 -1.15394 0.00000 0.00000 -0.00013 -0.00013 -1.15407 D3 1.14759 0.00000 0.00000 -0.00024 -0.00024 1.14735 D4 -1.03998 0.00000 0.00000 -0.00019 -0.00019 -1.04017 D5 0.90428 0.00000 0.00000 -0.00005 -0.00005 0.90423 D6 -3.07737 0.00000 0.00000 -0.00016 -0.00016 -3.07753 D7 1.14046 -0.00001 0.00000 -0.00031 -0.00031 1.14015 D8 3.08472 0.00000 0.00000 -0.00017 -0.00017 3.08455 D9 -0.89693 0.00000 0.00000 -0.00028 -0.00028 -0.89721 D10 -3.12788 0.00000 0.00000 -0.00152 -0.00152 -3.12940 D11 -0.93580 -0.00001 0.00000 -0.00178 -0.00178 -0.93758 D12 1.05575 0.00000 0.00000 -0.00161 -0.00162 1.05414 D13 -3.03534 -0.00001 0.00000 -0.00188 -0.00188 -3.03722 D14 -0.97827 0.00001 0.00000 -0.00145 -0.00145 -0.97973 D15 1.21382 0.00000 0.00000 -0.00172 -0.00172 1.21210 Item Value Threshold Converged? 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THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 1 minutes 12.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 14 09:04:50 2019.