Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385334/Gau-530975.inp" -scrdir="/scratch/webmo-1704971/385334/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 530976. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C2H6O2 1,2-ethanediol aGg ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.52038 B2 1.42057 B3 0.96387 B4 1.09925 B5 1.09444 B6 1.42057 B7 0.96387 B8 1.09925 B9 1.09444 A1 114.37142 A2 109.14174 A3 108.26321 A4 110.15285 A5 114.37142 A6 109.14174 A7 108.26321 A8 110.15285 D1 -180. D2 124.61441 D3 -118.49325 D4 53.54566 D5 43.36934 D6 178.16008 D7 -64.94759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5204 estimate D2E/DX2 ! ! R2 R(1,7) 1.4206 estimate D2E/DX2 ! ! R3 R(1,9) 1.0993 estimate D2E/DX2 ! ! R4 R(1,10) 1.0944 estimate D2E/DX2 ! ! R5 R(2,3) 1.4206 estimate D2E/DX2 ! ! R6 R(2,5) 1.0993 estimate D2E/DX2 ! ! R7 R(2,6) 1.0944 estimate D2E/DX2 ! ! R8 R(3,4) 0.9639 estimate D2E/DX2 ! ! R9 R(7,8) 0.9639 estimate D2E/DX2 ! ! A1 A(2,1,7) 114.3714 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.2632 estimate D2E/DX2 ! ! A3 A(2,1,10) 110.1529 estimate D2E/DX2 ! ! A4 A(7,1,9) 111.2261 estimate D2E/DX2 ! ! A5 A(7,1,10) 105.4128 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.1734 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.3714 estimate D2E/DX2 ! ! A8 A(1,2,5) 108.2632 estimate D2E/DX2 ! ! A9 A(1,2,6) 110.1529 estimate D2E/DX2 ! ! A10 A(3,2,5) 111.2261 estimate D2E/DX2 ! ! A11 A(3,2,6) 105.4128 estimate D2E/DX2 ! ! A12 A(5,2,6) 107.1734 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.1417 estimate D2E/DX2 ! ! A14 A(1,7,8) 109.1417 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 53.5457 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 178.1601 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -64.9476 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 178.1601 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -57.2255 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 59.6668 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -64.9476 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 59.6668 estimate D2E/DX2 ! ! D9 D(10,1,2,6) 176.5592 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 43.3693 estimate D2E/DX2 ! ! D11 D(9,1,7,8) -79.6574 estimate D2E/DX2 ! ! D12 D(10,1,7,8) 164.5161 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 56.9732 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -58.8533 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 48 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 1.520382 3 8 0 1.293985 0.000000 2.106582 4 1 0 1.206129 0.000000 3.066441 5 1 0 -0.592976 0.859105 1.864869 6 1 0 -0.490141 -0.902982 1.897444 7 8 0 0.768862 -1.040792 -0.586200 8 1 0 0.599282 -1.863595 -0.113669 9 1 0 -1.043340 -0.033516 -0.344486 10 1 0 0.435063 0.930771 -0.377061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520382 0.000000 3 O 2.472263 1.420573 0.000000 4 H 3.295119 1.960879 0.963871 0.000000 5 H 2.137151 1.099251 2.087368 2.327792 0.000000 6 H 2.157755 1.094436 2.010528 2.249281 1.765386 7 O 1.420573 2.472263 2.934293 3.823118 3.387026 8 H 1.960879 2.549951 2.980790 3.735552 3.570600 9 H 1.099251 2.137151 3.387026 4.086032 2.425046 10 H 1.094436 2.157755 2.787932 3.649464 2.467438 6 7 8 9 10 6 H 0.000000 7 O 2.787932 0.000000 8 H 2.480765 0.963871 0.000000 9 H 2.467438 2.087368 2.469954 0.000000 10 H 3.064642 2.010528 2.811552 1.765386 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.755821 0.580546 -0.222894 2 6 0 0.686073 0.541096 0.257675 3 8 0 1.432731 -0.569370 -0.219184 4 1 0 2.330090 -0.519914 0.129170 5 1 0 1.166629 1.491007 -0.016345 6 1 0 0.717853 0.465897 1.349062 7 8 0 -1.490709 -0.608603 0.029871 8 1 0 -1.298625 -0.914963 0.923344 9 1 0 -1.245714 1.454762 0.228884 10 1 0 -0.787916 0.717145 -1.308298 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0909082 5.1193883 4.3214157 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4995796228 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= 144 RedAO= T EigKep= 1.14D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=70190392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.332270845 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13134 -19.12482 -10.22857 -10.22389 -1.03851 Alpha occ. eigenvalues -- -1.02022 -0.75046 -0.63216 -0.53784 -0.49778 Alpha occ. eigenvalues -- -0.48281 -0.43674 -0.40993 -0.37637 -0.32838 Alpha occ. eigenvalues -- -0.28728 -0.28329 Alpha virt. eigenvalues -- -0.01158 0.01683 0.02006 0.03396 0.06071 Alpha virt. eigenvalues -- 0.06616 0.07647 0.11440 0.12971 0.14777 Alpha virt. eigenvalues -- 0.15920 0.16641 0.17632 0.18776 0.20003 Alpha virt. eigenvalues -- 0.21928 0.23346 0.23760 0.23958 0.24652 Alpha virt. eigenvalues -- 0.25946 0.27474 0.28968 0.32749 0.36019 Alpha virt. eigenvalues -- 0.42437 0.44199 0.46800 0.48553 0.51363 Alpha virt. eigenvalues -- 0.52961 0.54492 0.59066 0.62421 0.63141 Alpha virt. eigenvalues -- 0.65627 0.66053 0.71443 0.73059 0.81473 Alpha virt. eigenvalues -- 0.85482 0.93402 0.95918 0.96988 0.99383 Alpha virt. eigenvalues -- 1.01703 1.04105 1.07896 1.09114 1.14152 Alpha virt. eigenvalues -- 1.15840 1.19040 1.22443 1.31183 1.32482 Alpha virt. eigenvalues -- 1.35167 1.38345 1.48565 1.49707 1.52728 Alpha virt. eigenvalues -- 1.55625 1.59413 1.65850 1.69530 1.74293 Alpha virt. eigenvalues -- 1.74868 1.81174 1.83771 1.95493 2.00884 Alpha virt. eigenvalues -- 2.06063 2.08398 2.13778 2.18647 2.19396 Alpha virt. eigenvalues -- 2.21386 2.22648 2.28250 2.32786 2.40318 Alpha virt. eigenvalues -- 2.45687 2.50663 2.51638 2.60908 2.62602 Alpha virt. eigenvalues -- 2.70363 2.72898 2.74746 2.80859 2.95437 Alpha virt. eigenvalues -- 2.97040 3.15655 3.26427 3.30341 3.35939 Alpha virt. eigenvalues -- 3.38042 3.41799 3.43569 3.48433 3.53062 Alpha virt. eigenvalues -- 3.55336 3.57230 3.85145 3.91076 4.19465 Alpha virt. eigenvalues -- 4.21830 4.42949 5.00243 5.03858 5.37508 Alpha virt. eigenvalues -- 5.40231 5.73499 5.80654 6.87042 6.87899 Alpha virt. eigenvalues -- 6.96609 6.99273 7.02387 7.04029 7.13086 Alpha virt. eigenvalues -- 7.18770 7.31285 7.32589 23.88181 23.96983 Alpha virt. eigenvalues -- 49.92752 49.94620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015217 0.161506 -0.117708 0.028373 -0.050053 -0.064505 2 C 0.161506 4.911798 0.272227 -0.030557 0.424197 0.451772 3 O -0.117708 0.272227 8.123050 0.246521 -0.044304 -0.067279 4 H 0.028373 -0.030557 0.246521 0.505850 -0.007102 -0.008349 5 H -0.050053 0.424197 -0.044304 -0.007102 0.631760 -0.057303 6 H -0.064505 0.451772 -0.067279 -0.008349 -0.057303 0.656327 7 O 0.174573 -0.005638 0.014286 -0.001652 0.006555 -0.001697 8 H 0.012011 -0.025657 -0.001447 -0.000001 0.000590 0.002122 9 H 0.361565 0.002939 0.009059 -0.000360 -0.000412 -0.009835 10 H 0.456823 -0.064305 -0.003566 -0.000323 -0.006067 0.009630 7 8 9 10 1 C 0.174573 0.012011 0.361565 0.456823 2 C -0.005638 -0.025657 0.002939 -0.064305 3 O 0.014286 -0.001447 0.009059 -0.003566 4 H -0.001652 -0.000001 -0.000360 -0.000323 5 H 0.006555 0.000590 -0.000412 -0.006067 6 H -0.001697 0.002122 -0.009835 0.009630 7 O 8.083310 0.254125 -0.053444 -0.055930 8 H 0.254125 0.503271 -0.003296 0.009081 9 H -0.053444 -0.003296 0.642895 -0.049198 10 H -0.055930 0.009081 -0.049198 0.590584 Mulliken charges: 1 1 C 0.022198 2 C -0.098284 3 O -0.430841 4 H 0.267599 5 H 0.102138 6 H 0.089117 7 O -0.414489 8 H 0.249200 9 H 0.100087 10 H 0.113273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.235559 2 C 0.092972 3 O -0.163241 7 O -0.165289 Electronic spatial extent (au): = 314.7329 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7577 Y= 1.9284 Z= 2.0596 Tot= 3.3242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2753 YY= -26.0111 ZZ= -23.9855 XY= -0.5303 XZ= 0.3358 YZ= -2.4626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4820 YY= -1.2538 ZZ= 0.7718 XY= -0.5303 XZ= 0.3358 YZ= -2.4626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.5772 YYY= -2.8420 ZZZ= 1.5708 XYY= -0.5368 XXY= -0.3943 XXZ= 5.4553 XZZ= -3.0559 YZZ= -2.3952 YYZ= 1.9430 XYZ= 1.1529 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.8721 YYYY= -96.4161 ZZZZ= -46.4968 XXXY= -12.0009 XXXZ= 2.3342 YYYX= 1.6543 YYYZ= -3.1110 ZZZX= -1.2535 ZZZY= -3.7860 XXYY= -54.9282 XXZZ= -47.6562 YYZZ= -23.5287 XXYZ= -4.8775 YYXZ= -3.4711 ZZXY= 1.9778 N-N= 1.314995796228D+02 E-N=-8.039429993564D+02 KE= 2.294785448819D+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 0.009909733 0.003302760 0.002238266 2 6 -0.007972490 -0.005870174 0.010783676 3 8 0.009046129 0.006976957 -0.007660593 4 1 -0.001292897 0.000220595 -0.002623884 5 1 0.000332748 0.000508441 -0.001709358 6 1 -0.008648001 -0.002629963 -0.004245567 7 8 -0.001512274 -0.000703658 0.000188572 8 1 0.000012405 0.000052655 -0.000264683 9 1 -0.000125832 -0.000621317 0.002312711 10 1 0.000250479 -0.001236297 0.000980860 ------------------------------------------------------------------- Cartesian Forces: Max 0.010783676 RMS 0.004620401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018451206 RMS 0.004428680 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00496 0.01420 0.01420 0.04690 0.04690 Eigenvalues --- 0.05918 0.05918 0.11854 0.11854 0.14106 Eigenvalues --- 0.14106 0.16000 0.16000 0.22056 0.22056 Eigenvalues --- 0.30330 0.33765 0.33765 0.34305 0.34305 Eigenvalues --- 0.42374 0.42374 0.54649 0.54649 RFO step: Lambda=-4.65519682D-03 EMin= 4.96328045D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05614783 RMS(Int)= 0.00216069 Iteration 2 RMS(Cart)= 0.00279279 RMS(Int)= 0.00092754 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00092754 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87311 -0.00546 0.00000 -0.01772 -0.01772 2.85539 R2 2.68449 -0.00030 0.00000 -0.00071 -0.00071 2.68379 R3 2.07728 -0.00059 0.00000 -0.00171 -0.00171 2.07557 R4 2.06818 -0.00129 0.00000 -0.00371 -0.00371 2.06447 R5 2.68449 0.00282 0.00000 0.00658 0.00658 2.69107 R6 2.07728 -0.00032 0.00000 -0.00093 -0.00093 2.07635 R7 2.06818 0.00458 0.00000 0.01317 0.01317 2.08136 R8 1.82145 -0.00250 0.00000 -0.00453 -0.00453 1.81693 R9 1.82145 -0.00018 0.00000 -0.00032 -0.00032 1.82113 A1 1.99616 0.00151 0.00000 0.00542 0.00533 2.00149 A2 1.88955 -0.00270 0.00000 -0.02357 -0.02361 1.86593 A3 1.92253 -0.00027 0.00000 0.00329 0.00324 1.92577 A4 1.94126 0.00014 0.00000 -0.00468 -0.00477 1.93649 A5 1.83980 0.00012 0.00000 0.00998 0.00992 1.84972 A6 1.87053 0.00133 0.00000 0.01138 0.01139 1.88192 A7 1.99616 -0.01845 0.00000 -0.08381 -0.08458 1.91158 A8 1.88955 0.00321 0.00000 -0.01455 -0.01642 1.87313 A9 1.92253 -0.00173 0.00000 -0.01027 -0.00857 1.91396 A10 1.94126 0.00495 0.00000 -0.00214 -0.00575 1.93551 A11 1.83980 0.01390 0.00000 0.11059 0.11073 1.95054 A12 1.87053 -0.00088 0.00000 0.00761 0.00674 1.87727 A13 1.90488 -0.00278 0.00000 -0.01689 -0.01689 1.88800 A14 1.90488 0.00026 0.00000 0.00158 0.00158 1.90647 D1 0.93455 0.00391 0.00000 0.11182 0.11109 1.04564 D2 3.10948 -0.00028 0.00000 0.03789 0.03869 -3.13502 D3 -1.13355 -0.00044 0.00000 0.03290 0.03278 -1.10077 D4 3.10948 0.00307 0.00000 0.09122 0.09053 -3.08317 D5 -0.99877 -0.00113 0.00000 0.01728 0.01813 -0.98065 D6 1.04138 -0.00129 0.00000 0.01230 0.01222 1.05361 D7 -1.13355 0.00295 0.00000 0.09307 0.09235 -1.04120 D8 1.04138 -0.00125 0.00000 0.01914 0.01994 1.06132 D9 3.08154 -0.00140 0.00000 0.01416 0.01404 3.09558 D10 0.75694 -0.00091 0.00000 -0.01069 -0.01072 0.74622 D11 -1.39028 0.00143 0.00000 0.02036 0.02036 -1.36992 D12 2.87135 -0.00027 0.00000 0.00360 0.00363 2.87498 D13 3.14159 -0.00089 0.00000 -0.03966 -0.03782 3.10377 D14 0.99437 0.00489 0.00000 0.04495 0.04530 1.03967 D15 -1.02718 -0.00437 0.00000 -0.02546 -0.02765 -1.05483 Item Value Threshold Converged? Maximum Force 0.018451 0.000450 NO RMS Force 0.004429 0.000300 NO Maximum Displacement 0.113814 0.001800 NO RMS Displacement 0.056758 0.001200 NO Predicted change in Energy=-2.434705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024014 0.002636 0.026065 2 6 0 -0.024166 -0.033637 1.535868 3 8 0 1.298702 0.049890 2.056419 4 1 0 1.243221 0.059685 3.016243 5 1 0 -0.629435 0.822459 1.864535 6 1 0 -0.536638 -0.950102 1.868377 7 8 0 0.767754 -1.050837 -0.568921 8 1 0 0.560619 -1.878305 -0.120465 9 1 0 -1.016027 -0.002726 -0.326986 10 1 0 0.488821 0.929929 -0.316834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511007 0.000000 3 O 2.397790 1.424054 0.000000 4 H 3.229687 1.951022 0.961476 0.000000 5 H 2.116383 1.098760 2.085999 2.327036 0.000000 6 H 2.148523 1.101407 2.098527 2.346308 1.774992 7 O 1.420198 2.468192 2.895845 3.783217 3.373882 8 H 1.961467 2.547197 3.000255 3.749758 3.556765 9 H 1.098344 2.110680 3.322854 4.035502 2.373425 10 H 1.092473 2.150377 2.657575 3.526449 2.453653 6 7 8 9 10 6 H 0.000000 7 O 2.766226 0.000000 8 H 2.453778 0.963702 0.000000 9 H 2.438637 2.083013 2.458914 0.000000 10 H 3.059612 2.016131 2.816007 1.770457 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.711407 0.560905 -0.268922 2 6 0 0.692250 0.543846 0.290182 3 8 0 1.392859 -0.587469 -0.216970 4 1 0 2.291803 -0.560685 0.123057 5 1 0 1.179580 1.478288 -0.020623 6 1 0 0.652703 0.539842 1.390872 7 8 0 -1.490645 -0.582776 0.050052 8 1 0 -1.351064 -0.814075 0.975114 9 1 0 -1.190817 1.477958 0.099235 10 1 0 -0.684984 0.612133 -1.359873 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9635732 5.2283773 4.4522978 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1386602979 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= 144 RedAO= T EigKep= 1.10D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385334/Gau-530976.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999766 0.019385 0.004563 0.008439 Ang= 2.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=70190392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.334260986 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0037 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 -0.001490314 -0.000473209 -0.002013497 2 6 0.001242849 0.003271624 -0.000418566 3 8 -0.002745924 -0.001323207 0.000464566 4 1 0.001413389 0.000079918 0.001397590 5 1 -0.000537610 -0.000662102 0.000727429 6 1 0.002191512 -0.000180738 0.000677903 7 8 -0.000041141 -0.000114631 0.000104259 8 1 -0.000099946 0.000160476 -0.000214983 9 1 -0.000527922 0.000179707 -0.001669331 10 1 0.000595107 -0.000937840 0.000944629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003271624 RMS 0.001214763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002768176 RMS 0.001023728 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.99D-03 DEPred=-2.43D-03 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2896D-01 Trust test= 8.17D-01 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00489 0.01419 0.01420 0.04741 0.05501 Eigenvalues --- 0.05970 0.06159 0.11535 0.11930 0.13672 Eigenvalues --- 0.14418 0.15999 0.16326 0.22090 0.22429 Eigenvalues --- 0.31114 0.33764 0.33820 0.34232 0.34492 Eigenvalues --- 0.42373 0.42433 0.54647 0.54806 RFO step: Lambda=-2.87467701D-04 EMin= 4.88613243D-03 Quartic linear search produced a step of -0.12809. Iteration 1 RMS(Cart)= 0.02966922 RMS(Int)= 0.00046199 Iteration 2 RMS(Cart)= 0.00045518 RMS(Int)= 0.00011162 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85539 0.00277 0.00227 0.00501 0.00727 2.86266 R2 2.68379 -0.00006 0.00009 -0.00024 -0.00015 2.68363 R3 2.07557 0.00104 0.00022 0.00239 0.00261 2.07818 R4 2.06447 -0.00084 0.00048 -0.00274 -0.00227 2.06221 R5 2.69107 -0.00063 -0.00084 -0.00021 -0.00105 2.69002 R6 2.07635 -0.00000 0.00012 -0.00016 -0.00004 2.07631 R7 2.08136 -0.00066 -0.00169 0.00049 -0.00119 2.08016 R8 1.81693 0.00131 0.00058 0.00135 0.00193 1.81885 R9 1.82113 -0.00022 0.00004 -0.00040 -0.00036 1.82078 A1 2.00149 -0.00006 -0.00068 0.00014 -0.00057 2.00092 A2 1.86593 0.00187 0.00302 0.01130 0.01434 1.88027 A3 1.92577 -0.00115 -0.00042 -0.00918 -0.00960 1.91617 A4 1.93649 -0.00092 0.00061 -0.00328 -0.00269 1.93381 A5 1.84972 0.00021 -0.00127 -0.00273 -0.00404 1.84568 A6 1.88192 -0.00002 -0.00146 0.00359 0.00216 1.88408 A7 1.91158 0.00164 0.01083 -0.00783 0.00307 1.91464 A8 1.87313 0.00055 0.00210 0.00745 0.00975 1.88288 A9 1.91396 0.00025 0.00110 -0.00237 -0.00151 1.91244 A10 1.93551 -0.00032 0.00074 0.00320 0.00434 1.93985 A11 1.95054 -0.00205 -0.01418 -0.00104 -0.01524 1.93529 A12 1.87727 -0.00000 -0.00086 0.00108 0.00033 1.87760 A13 1.88800 0.00271 0.00216 0.01191 0.01407 1.90207 A14 1.90647 -0.00002 -0.00020 0.00016 -0.00004 1.90642 D1 1.04564 -0.00071 -0.01423 0.05369 0.03953 1.08518 D2 -3.13502 0.00017 -0.00496 0.05751 0.05247 -3.08255 D3 -1.10077 0.00060 -0.00420 0.06168 0.05750 -1.04327 D4 -3.08317 -0.00052 -0.01160 0.05806 0.04655 -3.03662 D5 -0.98065 0.00036 -0.00232 0.06188 0.05948 -0.92116 D6 1.05361 0.00079 -0.00157 0.06604 0.06451 1.11812 D7 -1.04120 -0.00009 -0.01183 0.06392 0.05214 -0.98906 D8 1.06132 0.00079 -0.00255 0.06774 0.06508 1.12640 D9 3.09558 0.00122 -0.00180 0.07191 0.07011 -3.11750 D10 0.74622 0.00113 0.00137 0.01606 0.01742 0.76364 D11 -1.36992 -0.00059 -0.00261 0.00357 0.00098 -1.36895 D12 2.87498 -0.00021 -0.00046 0.00256 0.00209 2.87706 D13 3.10377 0.00048 0.00484 0.00439 0.00899 3.11276 D14 1.03967 -0.00102 -0.00580 -0.00184 -0.00769 1.03197 D15 -1.05483 0.00057 0.00354 -0.00469 -0.00085 -1.05568 Item Value Threshold Converged? Maximum Force 0.002768 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.074331 0.001800 NO RMS Displacement 0.029661 0.001200 NO Predicted change in Energy=-1.895948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026746 0.003017 0.023666 2 6 0 -0.023077 -0.034167 1.537247 3 8 0 1.294473 0.080863 2.063724 4 1 0 1.248412 0.082227 3.025116 5 1 0 -0.658521 0.796362 1.874380 6 1 0 -0.497304 -0.970965 1.867737 7 8 0 0.754525 -1.061508 -0.571192 8 1 0 0.522328 -1.888021 -0.133793 9 1 0 -1.009105 0.021895 -0.345181 10 1 0 0.518388 0.919290 -0.307402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514857 0.000000 3 O 2.403128 1.423498 0.000000 4 H 3.241518 1.960609 0.962496 0.000000 5 H 2.127000 1.098738 2.088534 2.338926 0.000000 6 H 2.150318 1.100775 2.086916 2.344411 1.774677 7 O 1.420117 2.470953 2.922214 3.805980 3.380711 8 H 1.961229 2.554724 3.049884 3.793123 3.554304 9 H 1.099723 2.125777 3.333582 4.056960 2.376796 10 H 1.091273 2.145925 2.632015 3.512732 2.482015 6 7 8 9 10 6 H 0.000000 7 O 2.742928 0.000000 8 H 2.426266 0.963513 0.000000 9 H 2.478855 2.082122 2.457183 0.000000 10 H 3.055475 2.012190 2.812677 1.771999 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.711172 0.554991 -0.277442 2 6 0 0.689831 0.537162 0.298460 3 8 0 1.408250 -0.576353 -0.221449 4 1 0 2.303960 -0.563016 0.130579 5 1 0 1.177409 1.484214 0.029045 6 1 0 0.636458 0.491452 1.396990 7 8 0 -1.501171 -0.578284 0.051679 8 1 0 -1.384872 -0.785867 0.985350 9 1 0 -1.199215 1.481819 0.057513 10 1 0 -0.662329 0.575575 -1.367427 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1467255 5.1504055 4.4248417 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9400296393 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= 144 RedAO= T EigKep= 1.13D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385334/Gau-530976.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000459 0.002155 -0.000309 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=70190392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.334499040 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0037 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 -0.000832492 0.000038712 -0.000424417 2 6 0.000470979 0.000636697 -0.000007536 3 8 -0.000820230 -0.000026353 -0.000234596 4 1 0.000078858 -0.000048475 -0.000016704 5 1 0.000010453 -0.000290846 0.000109662 6 1 0.000498696 -0.000086420 0.000196515 7 8 0.000355317 -0.000350459 0.000328186 8 1 -0.000258014 -0.000020092 -0.000211269 9 1 0.000236326 0.000081673 -0.000069796 10 1 0.000260107 0.000065563 0.000329954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832492 RMS 0.000334036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784945 RMS 0.000245537 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.38D-04 DEPred=-1.90D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 8.4853D-01 5.2616D-01 Trust test= 1.26D+00 RLast= 1.75D-01 DXMaxT set to 5.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.01407 0.01421 0.04705 0.05460 Eigenvalues --- 0.05916 0.06105 0.11507 0.12035 0.13494 Eigenvalues --- 0.14065 0.16000 0.16541 0.22106 0.22758 Eigenvalues --- 0.31612 0.33752 0.34044 0.34280 0.35029 Eigenvalues --- 0.42362 0.42529 0.54647 0.55040 RFO step: Lambda=-5.38946100D-05 EMin= 3.33630415D-03 Quartic linear search produced a step of 0.40127. Iteration 1 RMS(Cart)= 0.02764997 RMS(Int)= 0.00038490 Iteration 2 RMS(Cart)= 0.00040746 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86266 0.00003 0.00292 -0.00223 0.00069 2.86335 R2 2.68363 0.00028 -0.00006 0.00098 0.00092 2.68455 R3 2.07818 -0.00020 0.00105 -0.00160 -0.00056 2.07762 R4 2.06221 0.00007 -0.00091 0.00083 -0.00008 2.06212 R5 2.69002 -0.00078 -0.00042 -0.00226 -0.00268 2.68734 R6 2.07631 -0.00019 -0.00002 -0.00084 -0.00086 2.07546 R7 2.08016 -0.00008 -0.00048 0.00030 -0.00018 2.07998 R8 1.81885 -0.00002 0.00077 -0.00069 0.00009 1.81894 R9 1.82078 -0.00002 -0.00014 0.00004 -0.00010 1.82068 A1 2.00092 -0.00037 -0.00023 -0.00249 -0.00275 1.99817 A2 1.88027 0.00045 0.00575 0.00090 0.00666 1.88693 A3 1.91617 -0.00046 -0.00385 -0.00368 -0.00754 1.90863 A4 1.93381 -0.00005 -0.00108 0.00095 -0.00015 1.93366 A5 1.84568 0.00037 -0.00162 0.00286 0.00119 1.84687 A6 1.88408 0.00006 0.00087 0.00163 0.00253 1.88661 A7 1.91464 -0.00020 0.00123 -0.00470 -0.00348 1.91116 A8 1.88288 0.00026 0.00391 0.00105 0.00494 1.88783 A9 1.91244 0.00023 -0.00061 0.00192 0.00129 1.91373 A10 1.93985 -0.00001 0.00174 -0.00115 0.00057 1.94041 A11 1.93529 -0.00021 -0.00612 0.00197 -0.00415 1.93114 A12 1.87760 -0.00005 0.00013 0.00106 0.00118 1.87878 A13 1.90207 0.00013 0.00565 -0.00299 0.00265 1.90472 A14 1.90642 -0.00005 -0.00002 -0.00036 -0.00038 1.90604 D1 1.08518 0.00000 0.01586 0.02773 0.04360 1.12877 D2 -3.08255 0.00004 0.02105 0.02418 0.04524 -3.03731 D3 -1.04327 0.00025 0.02307 0.02707 0.05015 -0.99312 D4 -3.03662 0.00003 0.01868 0.02792 0.04661 -2.99002 D5 -0.92116 0.00006 0.02387 0.02437 0.04825 -0.87291 D6 1.11812 0.00028 0.02589 0.02726 0.05316 1.17127 D7 -0.98906 0.00011 0.02092 0.02837 0.04927 -0.93979 D8 1.12640 0.00014 0.02611 0.02482 0.05092 1.17732 D9 -3.11750 0.00035 0.02813 0.02771 0.05582 -3.06168 D10 0.76364 0.00047 0.00699 0.01924 0.02622 0.78986 D11 -1.36895 0.00018 0.00039 0.01915 0.01955 -1.34940 D12 2.87706 -0.00007 0.00084 0.01512 0.01595 2.89302 D13 3.11276 0.00009 0.00361 0.00200 0.00559 3.11835 D14 1.03197 -0.00010 -0.00309 0.00443 0.00134 1.03332 D15 -1.05568 0.00011 -0.00034 0.00256 0.00223 -1.05345 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.077078 0.001800 NO RMS Displacement 0.027642 0.001200 NO Predicted change in Energy=-4.638269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032505 0.003585 0.024617 2 6 0 -0.021735 -0.038433 1.538282 3 8 0 1.290675 0.112426 2.064716 4 1 0 1.247555 0.105956 3.026270 5 1 0 -0.681623 0.770345 1.879825 6 1 0 -0.464370 -0.991254 1.866457 7 8 0 0.746143 -1.071759 -0.569080 8 1 0 0.481540 -1.897736 -0.149549 9 1 0 -0.999129 0.043204 -0.353412 10 1 0 0.545304 0.912658 -0.293824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515219 0.000000 3 O 2.399342 1.422080 0.000000 4 H 3.239868 1.961135 0.962542 0.000000 5 H 2.130657 1.098284 2.087343 2.340401 0.000000 6 H 2.151503 1.100679 2.082691 2.340880 1.774996 7 O 1.420605 2.469488 2.938655 3.816407 3.380680 8 H 1.961373 2.561067 3.098131 3.832412 3.548233 9 H 1.099429 2.130838 3.330966 4.058790 2.369998 10 H 1.091229 2.140728 2.599742 3.488115 2.500071 6 7 8 9 10 6 H 0.000000 7 O 2.720967 0.000000 8 H 2.404316 0.963462 0.000000 9 H 2.506769 2.082217 2.449732 0.000000 10 H 3.051416 2.013458 2.814817 1.773350 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.705890 0.548544 -0.288441 2 6 0 0.686747 0.529544 0.308291 3 8 0 1.416842 -0.568075 -0.225100 4 1 0 2.306861 -0.562899 0.141405 5 1 0 1.174601 1.484122 0.069534 6 1 0 0.618775 0.454533 1.404305 7 8 0 -1.508531 -0.572466 0.053934 8 1 0 -1.424130 -0.746314 0.997815 9 1 0 -1.194755 1.485593 0.014371 10 1 0 -0.632986 0.540762 -1.377204 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3093704 5.1035708 4.4215096 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9143479456 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= 144 RedAO= T EigKep= 1.13D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385334/Gau-530976.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.000964 0.002390 0.000627 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=70190392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.334553676 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0037 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 -0.000640094 -0.000133392 0.000134931 2 6 0.000167385 -0.000163337 -0.000131477 3 8 0.000303186 0.000298976 0.000222729 4 1 -0.000025668 -0.000101993 -0.000108075 5 1 -0.000042233 0.000050687 0.000014211 6 1 -0.000194633 0.000023228 -0.000048881 7 8 0.000598571 0.000005250 0.000159225 8 1 -0.000369479 0.000014387 -0.000214144 9 1 0.000187949 -0.000026089 0.000115829 10 1 0.000015015 0.000032283 -0.000144346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640094 RMS 0.000220189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319800 RMS 0.000116057 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.46D-05 DEPred=-4.64D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.8489D-01 4.5967D-01 Trust test= 1.18D+00 RLast= 1.53D-01 DXMaxT set to 5.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.01392 0.01429 0.04677 0.05522 Eigenvalues --- 0.05956 0.06182 0.11655 0.11990 0.13484 Eigenvalues --- 0.14300 0.16017 0.16803 0.22289 0.22484 Eigenvalues --- 0.31307 0.33801 0.34032 0.34339 0.34939 Eigenvalues --- 0.42426 0.43244 0.54647 0.55002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.96980739D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33281 -0.33281 Iteration 1 RMS(Cart)= 0.01063689 RMS(Int)= 0.00010792 Iteration 2 RMS(Cart)= 0.00009341 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86335 -0.00006 0.00023 0.00010 0.00033 2.86368 R2 2.68455 0.00012 0.00031 0.00016 0.00047 2.68502 R3 2.07762 -0.00022 -0.00018 -0.00045 -0.00063 2.07698 R4 2.06212 0.00008 -0.00003 0.00005 0.00003 2.06215 R5 2.68734 0.00032 -0.00089 0.00131 0.00041 2.68775 R6 2.07546 0.00007 -0.00029 0.00037 0.00008 2.07554 R7 2.07998 0.00004 -0.00006 0.00019 0.00013 2.08011 R8 1.81894 -0.00011 0.00003 -0.00012 -0.00009 1.81885 R9 1.82068 -0.00000 -0.00003 -0.00002 -0.00006 1.82062 A1 1.99817 0.00003 -0.00092 0.00066 -0.00027 1.99790 A2 1.88693 0.00005 0.00222 0.00078 0.00300 1.88993 A3 1.90863 0.00000 -0.00251 0.00022 -0.00230 1.90633 A4 1.93366 -0.00001 -0.00005 0.00025 0.00020 1.93386 A5 1.84687 -0.00007 0.00040 -0.00161 -0.00122 1.84565 A6 1.88661 -0.00002 0.00084 -0.00040 0.00045 1.88706 A7 1.91116 0.00009 -0.00116 0.00083 -0.00033 1.91083 A8 1.88783 -0.00001 0.00165 -0.00072 0.00092 1.88875 A9 1.91373 -0.00012 0.00043 -0.00105 -0.00063 1.91310 A10 1.94041 -0.00007 0.00019 -0.00062 -0.00042 1.93999 A11 1.93114 0.00013 -0.00138 0.00245 0.00106 1.93220 A12 1.87878 -0.00002 0.00039 -0.00100 -0.00061 1.87816 A13 1.90472 -0.00008 0.00088 0.00002 0.00090 1.90562 A14 1.90604 -0.00020 -0.00013 -0.00141 -0.00153 1.90451 D1 1.12877 0.00003 0.01451 -0.00203 0.01248 1.14125 D2 -3.03731 -0.00002 0.01506 -0.00273 0.01233 -3.02497 D3 -0.99312 -0.00011 0.01669 -0.00492 0.01178 -0.98135 D4 -2.99002 0.00008 0.01551 -0.00065 0.01487 -2.97515 D5 -0.87291 0.00004 0.01606 -0.00134 0.01472 -0.85819 D6 1.17127 -0.00006 0.01769 -0.00353 0.01416 1.18543 D7 -0.93979 0.00009 0.01640 -0.00056 0.01583 -0.92396 D8 1.17732 0.00005 0.01695 -0.00126 0.01568 1.19300 D9 -3.06168 -0.00005 0.01858 -0.00345 0.01512 -3.04656 D10 0.78986 0.00028 0.00873 0.01711 0.02584 0.81570 D11 -1.34940 0.00018 0.00651 0.01540 0.02191 -1.32749 D12 2.89302 0.00025 0.00531 0.01666 0.02197 2.91499 D13 3.11835 0.00006 0.00186 0.00355 0.00541 3.12376 D14 1.03332 0.00006 0.00045 0.00430 0.00475 1.03806 D15 -1.05345 0.00005 0.00074 0.00435 0.00509 -1.04836 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.035742 0.001800 NO RMS Displacement 0.010630 0.001200 NO Predicted change in Energy=-9.883723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034921 0.002536 0.025899 2 6 0 -0.020526 -0.039413 1.539696 3 8 0 1.290021 0.125543 2.067133 4 1 0 1.247722 0.114299 3.028631 5 1 0 -0.689009 0.762373 1.881151 6 1 0 -0.454224 -0.996661 1.867151 7 8 0 0.747109 -1.074505 -0.567053 8 1 0 0.462626 -1.901471 -0.162827 9 1 0 -0.994820 0.046691 -0.355792 10 1 0 0.553046 0.909599 -0.289687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515393 0.000000 3 O 2.399383 1.422298 0.000000 4 H 3.240336 1.961889 0.962494 0.000000 5 H 2.131522 1.098327 2.087271 2.342570 0.000000 6 H 2.151247 1.100747 2.083681 2.340916 1.774688 7 O 1.420852 2.469629 2.945132 3.820054 3.380867 8 H 1.960559 2.568906 3.125074 3.855530 3.549672 9 H 1.099093 2.132965 3.331258 4.060528 2.368467 10 H 1.091242 2.139217 2.590844 3.482285 2.505377 6 7 8 9 10 6 H 0.000000 7 O 2.715623 0.000000 8 H 2.404185 0.963432 0.000000 9 H 2.514419 2.082314 2.440639 0.000000 10 H 3.049650 2.012775 2.815383 1.773378 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.704300 0.545615 -0.292435 2 6 0 0.685935 0.527766 0.310344 3 8 0 1.421059 -0.565841 -0.224958 4 1 0 2.308145 -0.563676 0.148495 5 1 0 1.173136 1.484359 0.078211 6 1 0 0.612694 0.448522 1.405789 7 8 0 -1.510751 -0.571476 0.054792 8 1 0 -1.447859 -0.723183 1.004123 9 1 0 -1.193967 1.485812 -0.002157 10 1 0 -0.624417 0.526422 -1.380580 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3621180 5.0838864 4.4162457 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8715365801 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= 144 RedAO= T EigKep= 1.13D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385334/Gau-530976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001565 0.000988 0.000171 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=70190392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.334570171 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0037 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 -0.000063611 0.000080590 0.000104643 2 6 0.000024426 -0.000273456 -0.000048936 3 8 0.000171118 0.000195144 0.000020453 4 1 -0.000113236 -0.000121557 -0.000079832 5 1 0.000012059 0.000103534 -0.000035062 6 1 -0.000098078 0.000058756 0.000026990 7 8 0.000472198 0.000048075 0.000287143 8 1 -0.000313557 -0.000094431 -0.000253979 9 1 0.000024431 -0.000062175 0.000213906 10 1 -0.000115749 0.000065523 -0.000235327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472198 RMS 0.000166300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295005 RMS 0.000099273 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.65D-05 DEPred=-9.88D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 8.8489D-01 1.7853D-01 Trust test= 1.67D+00 RLast= 5.95D-02 DXMaxT set to 5.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00133 0.00892 0.01422 0.05068 0.05484 Eigenvalues --- 0.06007 0.06241 0.11668 0.12000 0.14200 Eigenvalues --- 0.14752 0.16232 0.17861 0.22350 0.22693 Eigenvalues --- 0.31530 0.33764 0.34025 0.34363 0.34771 Eigenvalues --- 0.42327 0.43968 0.54749 0.54949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.47438616D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.67542 -2.00000 0.32458 Iteration 1 RMS(Cart)= 0.03310955 RMS(Int)= 0.00151654 Iteration 2 RMS(Cart)= 0.00129984 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86368 -0.00012 0.00033 0.00049 0.00081 2.86449 R2 2.68502 0.00010 0.00048 0.00123 0.00172 2.68674 R3 2.07698 -0.00010 -0.00088 -0.00061 -0.00149 2.07549 R4 2.06215 0.00007 0.00007 -0.00001 0.00006 2.06221 R5 2.68775 0.00004 0.00156 -0.00149 0.00007 2.68782 R6 2.07554 0.00006 0.00042 0.00003 0.00045 2.07598 R7 2.08011 -0.00000 0.00028 -0.00022 0.00006 2.08017 R8 1.81885 -0.00007 -0.00018 -0.00001 -0.00019 1.81866 R9 1.82062 0.00007 -0.00006 0.00029 0.00022 1.82085 A1 1.99790 -0.00000 0.00045 -0.00145 -0.00101 1.99690 A2 1.88993 -0.00014 0.00286 0.00220 0.00505 1.89498 A3 1.90633 0.00016 -0.00140 -0.00173 -0.00313 1.90320 A4 1.93386 0.00008 0.00038 0.00026 0.00064 1.93450 A5 1.84565 -0.00006 -0.00243 0.00010 -0.00233 1.84332 A6 1.88706 -0.00003 -0.00007 0.00061 0.00054 1.88760 A7 1.91083 0.00003 0.00058 -0.00235 -0.00177 1.90906 A8 1.88875 -0.00005 -0.00006 0.00248 0.00241 1.89116 A9 1.91310 0.00001 -0.00147 0.00167 0.00021 1.91331 A10 1.93999 -0.00002 -0.00090 -0.00030 -0.00120 1.93879 A11 1.93220 0.00003 0.00313 -0.00184 0.00129 1.93349 A12 1.87816 0.00000 -0.00141 0.00053 -0.00088 1.87728 A13 1.90562 -0.00024 0.00065 -0.00059 0.00006 1.90568 A14 1.90451 -0.00000 -0.00245 0.00004 -0.00241 1.90210 D1 1.14125 0.00002 0.00676 0.02418 0.03094 1.17220 D2 -3.02497 -0.00002 0.00598 0.02393 0.02990 -2.99507 D3 -0.98135 -0.00004 0.00345 0.02689 0.03034 -0.95101 D4 -2.97515 0.00002 0.00978 0.02520 0.03498 -2.94017 D5 -0.85819 -0.00002 0.00900 0.02494 0.03394 -0.82425 D6 1.18543 -0.00004 0.00647 0.02791 0.03438 1.21982 D7 -0.92396 -0.00001 0.01053 0.02621 0.03674 -0.88722 D8 1.19300 -0.00005 0.00975 0.02595 0.03570 1.22870 D9 -3.04656 -0.00007 0.00722 0.02892 0.03614 -3.01042 D10 0.81570 0.00014 0.03478 0.06839 0.10317 0.91887 D11 -1.32749 0.00027 0.03036 0.06634 0.09670 -1.23079 D12 2.91499 0.00030 0.03163 0.06544 0.09707 3.01206 D13 3.12376 0.00002 0.00725 0.01634 0.02359 -3.13583 D14 1.03806 0.00008 0.00752 0.01497 0.02248 1.06054 D15 -1.04836 0.00008 0.00781 0.01571 0.02352 -1.02484 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.113274 0.001800 NO RMS Displacement 0.033004 0.001200 NO Predicted change in Energy=-2.655331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044223 -0.001503 0.031237 2 6 0 -0.016760 -0.039814 1.545349 3 8 0 1.287119 0.164628 2.075575 4 1 0 1.246048 0.134613 3.036625 5 1 0 -0.708322 0.743847 1.883666 6 1 0 -0.424902 -1.007681 1.874541 7 8 0 0.756795 -1.082758 -0.555732 8 1 0 0.402684 -1.912279 -0.216720 9 1 0 -0.981186 0.048339 -0.359044 10 1 0 0.571166 0.901598 -0.281196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515824 0.000000 3 O 2.398272 1.422335 0.000000 4 H 3.239640 1.961890 0.962396 0.000000 5 H 2.133861 1.098563 2.086650 2.349477 0.000000 6 H 2.151800 1.100779 2.084644 2.333956 1.774334 7 O 1.421760 2.469951 2.959897 3.824446 3.381377 8 H 1.959858 2.605177 3.217202 3.935135 3.563841 9 H 1.098302 2.136493 3.329580 4.061845 2.363881 10 H 1.091272 2.137330 2.571008 3.471551 2.519643 6 7 8 9 10 6 H 0.000000 7 O 2.703381 0.000000 8 H 2.424163 0.963550 0.000000 9 H 2.532495 2.082941 2.404034 0.000000 10 H 3.047081 2.011839 2.819654 1.773107 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.699141 0.536790 -0.304067 2 6 0 0.684812 0.523941 0.314181 3 8 0 1.431783 -0.560628 -0.223201 4 1 0 2.307926 -0.569274 0.174926 5 1 0 1.170283 1.484873 0.095624 6 1 0 0.600213 0.435811 1.408161 7 8 0 -1.514727 -0.570122 0.057829 8 1 0 -1.535039 -0.643687 1.018352 9 1 0 -1.189435 1.484711 -0.044596 10 1 0 -0.604425 0.489182 -1.390178 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4995176 5.0349531 4.4031471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7602564871 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= 144 RedAO= T EigKep= 1.12D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385334/Gau-530976.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999981 0.005464 0.002868 0.000760 Ang= 0.71 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=70190392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.334613359 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0037 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 0.000745219 0.000008552 -0.000042506 2 6 -0.000193015 -0.000489822 0.000098148 3 8 0.000017543 0.000064749 -0.000058941 4 1 -0.000075555 -0.000127662 0.000003650 5 1 0.000119344 0.000218142 -0.000166834 6 1 0.000005893 0.000162009 -0.000021333 7 8 0.000075721 0.000240618 0.000471758 8 1 -0.000111755 -0.000041788 -0.000237602 9 1 -0.000299535 -0.000056263 0.000224637 10 1 -0.000283860 0.000021464 -0.000270975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745219 RMS 0.000234174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338156 RMS 0.000143171 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.32D-05 DEPred=-2.66D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 8.8489D-01 6.1012D-01 Trust test= 1.63D+00 RLast= 2.03D-01 DXMaxT set to 6.10D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00710 0.01428 0.05014 0.05442 Eigenvalues --- 0.05960 0.06305 0.11735 0.12025 0.14230 Eigenvalues --- 0.14846 0.16359 0.17129 0.22368 0.22677 Eigenvalues --- 0.31387 0.33772 0.34094 0.34381 0.35129 Eigenvalues --- 0.42718 0.44143 0.54697 0.54980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.66136000D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63140 -2.00000 0.92779 0.44080 Iteration 1 RMS(Cart)= 0.01458879 RMS(Int)= 0.00049242 Iteration 2 RMS(Cart)= 0.00045248 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86449 -0.00014 -0.00024 0.00018 -0.00006 2.86443 R2 2.68674 -0.00027 0.00004 -0.00041 -0.00038 2.68636 R3 2.07549 0.00020 0.00017 0.00016 0.00033 2.07582 R4 2.06221 -0.00004 0.00004 -0.00034 -0.00030 2.06191 R5 2.68782 -0.00008 0.00066 -0.00051 0.00015 2.68797 R6 2.07598 0.00003 0.00055 -0.00010 0.00045 2.07644 R7 2.08017 -0.00015 -0.00006 -0.00071 -0.00077 2.07940 R8 1.81866 0.00001 -0.00003 0.00002 -0.00001 1.81866 R9 1.82085 -0.00001 0.00026 -0.00026 0.00000 1.82085 A1 1.99690 -0.00005 0.00094 -0.00137 -0.00040 1.99649 A2 1.89498 -0.00034 -0.00385 0.00177 -0.00209 1.89289 A3 1.90320 0.00032 0.00449 -0.00169 0.00282 1.90602 A4 1.93450 0.00021 0.00019 0.00161 0.00181 1.93631 A5 1.84332 -0.00008 -0.00033 -0.00060 -0.00088 1.84243 A6 1.88760 -0.00005 -0.00139 0.00020 -0.00121 1.88639 A7 1.90906 0.00012 0.00087 -0.00055 0.00031 1.90938 A8 1.89116 -0.00020 -0.00192 0.00022 -0.00169 1.88947 A9 1.91331 0.00002 0.00042 -0.00009 0.00034 1.91365 A10 1.93879 0.00002 -0.00042 -0.00051 -0.00094 1.93786 A11 1.93349 -0.00006 0.00119 -0.00043 0.00076 1.93425 A12 1.87728 0.00011 -0.00023 0.00141 0.00118 1.87846 A13 1.90568 -0.00017 -0.00236 0.00141 -0.00095 1.90473 A14 1.90210 0.00015 0.00075 -0.00090 -0.00015 1.90194 D1 1.17220 -0.00002 -0.01676 0.00888 -0.00789 1.16430 D2 -2.99507 -0.00006 -0.01794 0.00806 -0.00988 -3.00495 D3 -0.95101 -0.00004 -0.01907 0.00983 -0.00925 -0.96026 D4 -2.94017 -0.00004 -0.01880 0.01138 -0.00743 -2.94760 D5 -0.82425 -0.00008 -0.01998 0.01057 -0.00942 -0.83367 D6 1.21982 -0.00005 -0.02111 0.01233 -0.00879 1.21103 D7 -0.88722 -0.00012 -0.02019 0.01168 -0.00849 -0.89570 D8 1.22870 -0.00015 -0.02136 0.01087 -0.01048 1.21823 D9 -3.01042 -0.00013 -0.02249 0.01263 -0.00984 -3.02026 D10 0.91887 -0.00006 0.01821 0.04880 0.06702 0.98589 D11 -1.23079 0.00025 0.02246 0.04621 0.06866 -1.16212 D12 3.01206 0.00025 0.02419 0.04549 0.06968 3.08174 D13 -3.13583 -0.00001 0.00503 0.01380 0.01883 -3.11700 D14 1.06054 0.00016 0.00711 0.01420 0.02131 1.08185 D15 -1.02484 0.00005 0.00689 0.01305 0.01994 -1.00490 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.060987 0.001800 NO RMS Displacement 0.014650 0.001200 NO Predicted change in Energy=-3.325964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047571 -0.004850 0.034686 2 6 0 -0.015683 -0.036011 1.548837 3 8 0 1.286968 0.172972 2.080520 4 1 0 1.246162 0.130427 3.041104 5 1 0 -0.707860 0.750183 1.880735 6 1 0 -0.423948 -1.001928 1.882218 7 8 0 0.771336 -1.082368 -0.544931 8 1 0 0.385330 -1.914144 -0.248993 9 1 0 -0.978547 0.033781 -0.355491 10 1 0 0.565536 0.900930 -0.284382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515792 0.000000 3 O 2.398575 1.422414 0.000000 4 H 3.239362 1.961330 0.962391 0.000000 5 H 2.132756 1.098802 2.086247 2.355579 0.000000 6 H 2.151713 1.100372 2.084934 2.326911 1.774965 7 O 1.421562 2.469438 2.955461 3.815230 3.380846 8 H 1.959581 2.630662 3.255093 3.968128 3.581821 9 H 1.098475 2.135051 3.329577 4.061468 2.363728 10 H 1.091113 2.139244 2.577430 3.480773 2.516345 6 7 8 9 10 6 H 0.000000 7 O 2.706700 0.000000 8 H 2.455428 0.963551 0.000000 9 H 2.527373 2.084170 2.380318 0.000000 10 H 3.048623 2.010897 2.821057 1.772342 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.698986 0.535586 -0.304711 2 6 0 0.686119 0.526330 0.310937 3 8 0 1.432118 -0.561901 -0.220569 4 1 0 2.302843 -0.577373 0.189058 5 1 0 1.170823 1.485615 0.082462 6 1 0 0.603960 0.446803 1.405352 7 8 0 -1.510141 -0.573988 0.058211 8 1 0 -1.577440 -0.612009 1.018657 9 1 0 -1.189578 1.482900 -0.042866 10 1 0 -0.609219 0.489677 -1.391156 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4768459 5.0400881 4.4026049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7491384354 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= 144 RedAO= T EigKep= 1.10D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385334/Gau-530976.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002561 0.000488 0.000176 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=70190392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.334641139 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0037 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 0.000506181 -0.000110807 -0.000170626 2 6 -0.000015007 -0.000122523 0.000141791 3 8 -0.000162269 0.000014958 -0.000059199 4 1 0.000002638 -0.000072328 -0.000005102 5 1 0.000057099 0.000082783 -0.000082081 6 1 0.000033988 0.000056775 0.000009077 7 8 -0.000194353 0.000132815 0.000227686 8 1 0.000036399 -0.000023177 -0.000087454 9 1 -0.000143315 -0.000028349 0.000064583 10 1 -0.000121362 0.000069853 -0.000038675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506181 RMS 0.000135766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220655 RMS 0.000071424 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.78D-05 DEPred=-3.33D-06 R= 8.35D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.0261D+00 3.7993D-01 Trust test= 8.35D+00 RLast= 1.27D-01 DXMaxT set to 6.10D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00360 0.01426 0.04860 0.05536 Eigenvalues --- 0.05918 0.06255 0.11713 0.12082 0.13660 Eigenvalues --- 0.14340 0.16491 0.16590 0.22327 0.22925 Eigenvalues --- 0.31543 0.33777 0.34101 0.34332 0.35315 Eigenvalues --- 0.42471 0.44193 0.54697 0.55114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-5.23905091D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47712 -0.66913 -0.00170 0.28532 -0.09160 Iteration 1 RMS(Cart)= 0.00491248 RMS(Int)= 0.00001304 Iteration 2 RMS(Cart)= 0.00001517 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86443 0.00001 -0.00019 0.00027 0.00008 2.86451 R2 2.68636 -0.00022 -0.00051 -0.00032 -0.00083 2.68553 R3 2.07582 0.00011 0.00052 -0.00004 0.00047 2.07629 R4 2.06191 0.00001 -0.00017 0.00018 0.00001 2.06191 R5 2.68797 -0.00018 -0.00027 -0.00011 -0.00038 2.68759 R6 2.07644 -0.00000 0.00004 0.00004 0.00008 2.07651 R7 2.07940 -0.00006 -0.00042 0.00009 -0.00033 2.07908 R8 1.81866 -0.00000 0.00006 -0.00007 -0.00001 1.81864 R9 1.82085 -0.00002 -0.00004 -0.00005 -0.00009 1.82076 A1 1.99649 0.00001 -0.00020 0.00045 0.00025 1.99674 A2 1.89289 -0.00013 -0.00194 -0.00006 -0.00199 1.89090 A3 1.90602 0.00005 0.00170 -0.00058 0.00112 1.90714 A4 1.93631 0.00005 0.00069 -0.00043 0.00026 1.93657 A5 1.84243 0.00003 0.00037 0.00069 0.00106 1.84350 A6 1.88639 -0.00001 -0.00054 -0.00009 -0.00062 1.88576 A7 1.90938 0.00003 0.00023 0.00008 0.00031 1.90969 A8 1.88947 -0.00008 -0.00100 -0.00015 -0.00115 1.88832 A9 1.91365 0.00003 0.00036 -0.00018 0.00018 1.91383 A10 1.93786 0.00002 -0.00008 -0.00004 -0.00013 1.93773 A11 1.93425 -0.00004 -0.00047 0.00039 -0.00008 1.93417 A12 1.87846 0.00005 0.00096 -0.00011 0.00084 1.87931 A13 1.90473 -0.00002 -0.00040 0.00033 -0.00006 1.90467 A14 1.90194 0.00015 0.00065 0.00045 0.00110 1.90304 D1 1.16430 0.00001 -0.00813 0.00058 -0.00755 1.15675 D2 -3.00495 -0.00000 -0.00870 0.00048 -0.00822 -3.01317 D3 -0.96026 0.00003 -0.00793 0.00016 -0.00776 -0.96802 D4 -2.94760 -0.00002 -0.00887 0.00029 -0.00858 -2.95618 D5 -0.83367 -0.00003 -0.00944 0.00019 -0.00925 -0.84292 D6 1.21103 -0.00000 -0.00867 -0.00013 -0.00879 1.20223 D7 -0.89570 -0.00008 -0.00966 -0.00018 -0.00984 -0.90554 D8 1.21823 -0.00009 -0.01023 -0.00028 -0.01051 1.20772 D9 -3.02026 -0.00006 -0.00945 -0.00060 -0.01005 -3.03031 D10 0.98589 -0.00005 0.00956 -0.00062 0.00894 0.99483 D11 -1.16212 0.00008 0.01174 -0.00054 0.01120 -1.15092 D12 3.08174 0.00004 0.01181 -0.00061 0.01120 3.09294 D13 -3.11700 0.00001 0.00392 0.00204 0.00595 -3.11105 D14 1.08185 0.00008 0.00505 0.00220 0.00725 1.08910 D15 -1.00490 0.00003 0.00422 0.00211 0.00633 -0.99857 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.011741 0.001800 NO RMS Displacement 0.004916 0.001200 NO Predicted change in Energy=-2.385904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047645 -0.005415 0.035013 2 6 0 -0.015869 -0.034136 1.549245 3 8 0 1.287164 0.170645 2.081088 4 1 0 1.246674 0.124264 3.041501 5 1 0 -0.704805 0.755950 1.878774 6 1 0 -0.427929 -0.997726 1.884119 7 8 0 0.775318 -1.080758 -0.542665 8 1 0 0.388150 -1.913961 -0.252469 9 1 0 -0.979552 0.027568 -0.353543 10 1 0 0.560068 0.902562 -0.286762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515836 0.000000 3 O 2.398713 1.422213 0.000000 4 H 3.239360 1.961105 0.962385 0.000000 5 H 2.131974 1.098843 2.086013 2.357802 0.000000 6 H 2.151754 1.100200 2.084570 2.324368 1.775407 7 O 1.421120 2.469309 2.951622 3.810578 3.380478 8 H 1.959882 2.634986 3.255656 3.967577 3.586805 9 H 1.098726 2.133799 3.329550 4.061005 2.364164 10 H 1.091118 2.140100 2.582844 3.486332 2.512160 6 7 8 9 10 6 H 0.000000 7 O 2.709978 0.000000 8 H 2.463834 0.963504 0.000000 9 H 2.522429 2.084160 2.377049 0.000000 10 H 3.049583 2.011313 2.821974 1.772147 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.699724 0.536497 -0.302970 2 6 0 0.686932 0.527598 0.309291 3 8 0 1.430589 -0.562933 -0.220240 4 1 0 2.300311 -0.581022 0.191392 5 1 0 1.171428 1.485709 0.075316 6 1 0 0.607600 0.451916 1.404014 7 8 0 -1.507909 -0.575471 0.057509 8 1 0 -1.580162 -0.613366 1.017553 9 1 0 -1.190187 1.482278 -0.034376 10 1 0 -0.613677 0.497146 -1.389978 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4497535 5.0492009 4.4046241 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7662001588 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= 144 RedAO= T EigKep= 1.10D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385334/Gau-530976.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000165 -0.000253 -0.000009 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=70190392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.334644022 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0037 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 0.000041407 -0.000142604 -0.000079478 2 6 0.000072206 0.000007834 0.000062704 3 8 -0.000066326 0.000048811 -0.000012033 4 1 0.000010980 -0.000044276 -0.000007147 5 1 -0.000008071 0.000006203 -0.000016741 6 1 -0.000012363 0.000002394 0.000020083 7 8 -0.000027608 0.000108123 0.000023834 8 1 -0.000007698 0.000006983 0.000005638 9 1 -0.000016451 0.000024069 0.000005013 10 1 0.000013924 -0.000017537 -0.000001873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142604 RMS 0.000045504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117125 RMS 0.000026238 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -2.88D-06 DEPred=-2.39D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 1.0261D+00 1.0393D-01 Trust test= 1.21D+00 RLast= 3.46D-02 DXMaxT set to 6.10D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00339 0.01365 0.04964 0.05644 Eigenvalues --- 0.05879 0.06302 0.11747 0.12003 0.13556 Eigenvalues --- 0.14441 0.16487 0.16859 0.22420 0.23223 Eigenvalues --- 0.31924 0.33777 0.34050 0.34355 0.35649 Eigenvalues --- 0.41198 0.44216 0.54694 0.55262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-4.60557368D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67966 -0.60104 -0.25320 0.84541 -0.56593 RFO-DIIS coefs: -0.10490 Iteration 1 RMS(Cart)= 0.00335060 RMS(Int)= 0.00002092 Iteration 2 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86451 0.00005 0.00020 0.00016 0.00036 2.86487 R2 2.68553 -0.00012 -0.00049 -0.00004 -0.00053 2.68500 R3 2.07629 0.00001 0.00012 -0.00007 0.00005 2.07634 R4 2.06191 -0.00001 -0.00002 -0.00001 -0.00003 2.06189 R5 2.68759 -0.00006 -0.00026 -0.00009 -0.00036 2.68724 R6 2.07651 0.00000 -0.00003 0.00010 0.00007 2.07658 R7 2.07908 0.00001 -0.00022 0.00018 -0.00004 2.07903 R8 1.81864 -0.00001 -0.00003 -0.00001 -0.00004 1.81860 R9 1.82076 -0.00000 -0.00015 0.00013 -0.00002 1.82074 A1 1.99674 0.00004 -0.00015 0.00040 0.00024 1.99698 A2 1.89090 -0.00002 0.00031 -0.00030 0.00001 1.89091 A3 1.90714 -0.00000 -0.00080 0.00049 -0.00032 1.90682 A4 1.93657 0.00001 0.00033 0.00023 0.00056 1.93712 A5 1.84350 -0.00003 0.00037 -0.00074 -0.00039 1.84311 A6 1.88576 0.00000 -0.00005 -0.00010 -0.00014 1.88562 A7 1.90969 0.00000 -0.00004 -0.00007 -0.00011 1.90957 A8 1.88832 -0.00001 -0.00020 -0.00001 -0.00021 1.88812 A9 1.91383 0.00001 -0.00017 0.00036 0.00019 1.91401 A10 1.93773 0.00001 -0.00018 0.00009 -0.00009 1.93764 A11 1.93417 -0.00000 0.00006 0.00009 0.00015 1.93433 A12 1.87931 -0.00000 0.00053 -0.00046 0.00007 1.87938 A13 1.90467 0.00001 0.00075 -0.00065 0.00010 1.90477 A14 1.90304 -0.00002 0.00009 -0.00023 -0.00015 1.90289 D1 1.15675 -0.00001 0.00179 -0.00002 0.00177 1.15853 D2 -3.01317 -0.00001 0.00144 0.00004 0.00147 -3.01170 D3 -0.96802 -0.00002 0.00186 -0.00032 0.00154 -0.96648 D4 -2.95618 0.00001 0.00234 0.00034 0.00268 -2.95350 D5 -0.84292 0.00002 0.00198 0.00040 0.00238 -0.84054 D6 1.20223 0.00001 0.00241 0.00004 0.00245 1.20468 D7 -0.90554 0.00001 0.00202 0.00032 0.00234 -0.90320 D8 1.20772 0.00001 0.00166 0.00039 0.00204 1.20976 D9 -3.03031 0.00000 0.00209 0.00002 0.00211 -3.02821 D10 0.99483 0.00001 0.01342 -0.00058 0.01284 1.00767 D11 -1.15092 -0.00001 0.01288 -0.00067 0.01220 -1.13872 D12 3.09294 0.00000 0.01256 -0.00025 0.01231 3.10525 D13 -3.11105 0.00002 0.00562 0.00126 0.00689 -3.10416 D14 1.08910 0.00003 0.00600 0.00127 0.00727 1.09637 D15 -0.99857 0.00003 0.00542 0.00173 0.00714 -0.99143 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.012702 0.001800 NO RMS Displacement 0.003350 0.001200 NO Predicted change in Energy=-1.073107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048532 -0.006319 0.035638 2 6 0 -0.015644 -0.033493 1.550061 3 8 0 1.286509 0.175120 2.082070 4 1 0 1.246977 0.123597 3.042241 5 1 0 -0.706526 0.755531 1.878180 6 1 0 -0.425657 -0.997557 1.886007 7 8 0 0.777031 -1.081413 -0.540776 8 1 0 0.383166 -1.914422 -0.259191 9 1 0 -0.978514 0.026461 -0.353415 10 1 0 0.560989 0.901487 -0.286513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516026 0.000000 3 O 2.398623 1.422025 0.000000 4 H 3.239261 1.960992 0.962364 0.000000 5 H 2.132015 1.098881 2.085818 2.360202 0.000000 6 H 2.152039 1.100177 2.084496 2.321975 1.775462 7 O 1.420842 2.469427 2.952586 3.809318 3.380333 8 H 1.959531 2.640139 3.265534 3.974813 3.589489 9 H 1.098754 2.133996 3.329267 4.061124 2.363374 10 H 1.091103 2.140023 2.581506 3.486588 2.512726 6 7 8 9 10 6 H 0.000000 7 O 2.709754 0.000000 8 H 2.469151 0.963496 0.000000 9 H 2.523742 2.084329 2.372779 0.000000 10 H 3.049538 2.010774 2.821650 1.772066 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.699475 0.535495 -0.303686 2 6 0 0.687119 0.527532 0.309201 3 8 0 1.431536 -0.562324 -0.220149 4 1 0 2.298903 -0.583717 0.196218 5 1 0 1.170972 1.485984 0.075115 6 1 0 0.607607 0.451948 1.403894 7 8 0 -1.507896 -0.575576 0.057933 8 1 0 -1.590086 -0.605182 1.017461 9 1 0 -1.189713 1.482112 -0.037521 10 1 0 -0.612676 0.493881 -1.390534 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4632382 5.0455851 4.4034533 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7622222044 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= 144 RedAO= T EigKep= 1.09D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385334/Gau-530976.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000629 0.000233 0.000068 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=70190392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.334644249 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0037 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 -0.000005631 0.000032546 0.000008422 2 6 -0.000019200 -0.000017143 -0.000021359 3 8 0.000020735 0.000045065 0.000011931 4 1 0.000016618 -0.000032317 0.000006015 5 1 -0.000009910 0.000004656 -0.000003984 6 1 -0.000008879 0.000007225 -0.000002260 7 8 -0.000033896 -0.000056975 -0.000025444 8 1 0.000029981 -0.000009602 0.000016468 9 1 0.000016284 -0.000000013 -0.000009587 10 1 -0.000006103 0.000026556 0.000019797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056975 RMS 0.000021839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052052 RMS 0.000017544 Search for a local minimum. Step number 9 out of a maximum of 48 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 3 4 5 6 7 8 9 DE= -2.27D-07 DEPred=-1.07D-07 R= 2.12D+00 Trust test= 2.12D+00 RLast= 2.57D-02 DXMaxT set to 6.10D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00333 0.01034 0.05011 0.05659 Eigenvalues --- 0.05846 0.06304 0.11708 0.11922 0.14041 Eigenvalues --- 0.14455 0.16542 0.16923 0.22472 0.23222 Eigenvalues --- 0.31755 0.33788 0.33974 0.34356 0.35621 Eigenvalues --- 0.40589 0.44296 0.54691 0.55256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.02098230D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.91346 -0.39450 -0.85607 0.30812 0.02899 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00257862 RMS(Int)= 0.00001162 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86487 -0.00001 0.00037 -0.00029 0.00008 2.86496 R2 2.68500 0.00005 -0.00084 0.00065 -0.00019 2.68481 R3 2.07634 -0.00001 0.00023 -0.00019 0.00004 2.07639 R4 2.06189 0.00001 0.00008 0.00001 0.00008 2.06197 R5 2.68724 0.00004 -0.00057 0.00054 -0.00003 2.68720 R6 2.07658 0.00001 -0.00006 0.00007 0.00001 2.07659 R7 2.07903 -0.00000 0.00005 -0.00002 0.00003 2.07906 R8 1.81860 0.00001 -0.00003 0.00004 0.00001 1.81861 R9 1.82074 0.00000 -0.00007 0.00005 -0.00002 1.82072 A1 1.99698 -0.00002 0.00051 -0.00042 0.00009 1.99707 A2 1.89091 0.00001 -0.00047 0.00027 -0.00020 1.89072 A3 1.90682 -0.00001 -0.00057 0.00030 -0.00028 1.90654 A4 1.93712 -0.00001 0.00001 -0.00010 -0.00009 1.93703 A5 1.84311 0.00003 0.00056 -0.00000 0.00056 1.84366 A6 1.88562 -0.00000 -0.00006 -0.00002 -0.00008 1.88554 A7 1.90957 -0.00001 0.00000 0.00008 0.00008 1.90965 A8 1.88812 0.00001 -0.00028 0.00018 -0.00010 1.88801 A9 1.91401 -0.00001 0.00014 -0.00028 -0.00013 1.91388 A10 1.93764 0.00000 0.00021 0.00004 0.00025 1.93789 A11 1.93433 0.00001 -0.00020 0.00021 0.00001 1.93434 A12 1.87938 -0.00000 0.00013 -0.00024 -0.00011 1.87926 A13 1.90477 0.00002 0.00038 -0.00007 0.00031 1.90508 A14 1.90289 0.00003 0.00056 -0.00015 0.00041 1.90330 D1 1.15853 0.00001 -0.00053 0.00006 -0.00048 1.15805 D2 -3.01170 0.00001 -0.00045 0.00026 -0.00019 -3.01189 D3 -0.96648 0.00001 -0.00038 -0.00008 -0.00046 -0.96694 D4 -2.95350 -0.00000 -0.00051 -0.00017 -0.00068 -2.95418 D5 -0.84054 0.00000 -0.00043 0.00003 -0.00040 -0.84094 D6 1.20468 -0.00000 -0.00036 -0.00030 -0.00067 1.20401 D7 -0.90320 -0.00001 -0.00117 0.00012 -0.00105 -0.90425 D8 1.20976 -0.00000 -0.00109 0.00033 -0.00076 1.20900 D9 -3.02821 -0.00001 -0.00102 -0.00001 -0.00103 -3.02924 D10 1.00767 -0.00002 -0.00922 -0.00020 -0.00941 0.99825 D11 -1.13872 -0.00001 -0.00899 -0.00016 -0.00915 -1.14787 D12 3.10525 -0.00003 -0.00924 -0.00008 -0.00932 3.09593 D13 -3.10416 0.00003 0.00235 0.00045 0.00280 -3.10136 D14 1.09637 0.00002 0.00257 0.00015 0.00272 1.09909 D15 -0.99143 0.00001 0.00241 0.00029 0.00269 -0.98874 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.010504 0.001800 NO RMS Displacement 0.002579 0.001200 NO Predicted change in Energy=-2.172647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047903 -0.005824 0.035007 2 6 0 -0.015966 -0.033144 1.549484 3 8 0 1.286420 0.174291 2.081332 4 1 0 1.247719 0.120212 3.041401 5 1 0 -0.706361 0.756258 1.877738 6 1 0 -0.426720 -0.996969 1.885257 7 8 0 0.775812 -1.080997 -0.541757 8 1 0 0.387205 -1.914227 -0.253632 9 1 0 -0.979316 0.027159 -0.353636 10 1 0 0.560168 0.902233 -0.286892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516069 0.000000 3 O 2.398711 1.422006 0.000000 4 H 3.239421 1.961182 0.962369 0.000000 5 H 2.131980 1.098886 2.085980 2.361587 0.000000 6 H 2.151990 1.100191 2.084501 2.321316 1.775404 7 O 1.420741 2.469452 2.952467 3.808493 3.380280 8 H 1.959704 2.636711 3.259226 3.966947 3.587493 9 H 1.098777 2.133904 3.329306 4.061357 2.363285 10 H 1.091147 2.139892 2.581827 3.487380 2.512176 6 7 8 9 10 6 H 0.000000 7 O 2.709897 0.000000 8 H 2.465498 0.963485 0.000000 9 H 2.523261 2.084196 2.376207 0.000000 10 H 3.049450 2.011134 2.821961 1.772066 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.699811 0.535986 -0.302993 2 6 0 0.687069 0.527495 0.309345 3 8 0 1.431266 -0.562012 -0.220984 4 1 0 2.297941 -0.585449 0.196724 5 1 0 1.170700 1.486224 0.075914 6 1 0 0.607847 0.451145 1.404020 7 8 0 -1.507998 -0.575459 0.057607 8 1 0 -1.583083 -0.611449 1.017487 9 1 0 -1.189965 1.482235 -0.035276 10 1 0 -0.613129 0.496180 -1.389962 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4573602 5.0470587 4.4041108 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7669354709 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= 144 RedAO= T EigKep= 1.10D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385334/Gau-530976.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000604 -0.000152 -0.000063 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=70190392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.334644623 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0037 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 -0.000065249 0.000056573 0.000092690 2 6 -0.000038441 -0.000037390 -0.000048876 3 8 0.000037973 0.000045965 0.000004902 4 1 -0.000010043 -0.000023471 -0.000002574 5 1 0.000010371 0.000005507 0.000011049 6 1 -0.000007189 0.000006534 0.000006248 7 8 0.000063926 -0.000023790 -0.000054593 8 1 -0.000017595 0.000002921 0.000016711 9 1 0.000012631 -0.000004350 -0.000003907 10 1 0.000013616 -0.000028498 -0.000021649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092690 RMS 0.000034561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054949 RMS 0.000017112 Search for a local minimum. Step number 10 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -3.73D-07 DEPred=-2.17D-07 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.69D-02 DXMaxT set to 6.10D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00224 0.00364 0.05037 0.05669 Eigenvalues --- 0.06048 0.06269 0.11829 0.12822 0.14013 Eigenvalues --- 0.14416 0.16597 0.17947 0.22750 0.23235 Eigenvalues --- 0.31964 0.33742 0.34189 0.34412 0.35186 Eigenvalues --- 0.43996 0.44555 0.54703 0.55178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.13122327D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.58121 -0.09394 -0.47342 -0.01385 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00103909 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86496 -0.00003 0.00022 -0.00018 0.00004 2.86500 R2 2.68481 0.00005 -0.00038 0.00030 -0.00008 2.68473 R3 2.07639 -0.00001 0.00006 -0.00006 -0.00000 2.07639 R4 2.06197 -0.00001 0.00003 -0.00004 -0.00000 2.06197 R5 2.68720 0.00003 -0.00020 0.00015 -0.00005 2.68716 R6 2.07659 0.00000 0.00004 -0.00000 0.00004 2.07663 R7 2.07906 -0.00000 -0.00001 -0.00001 -0.00002 2.07904 R8 1.81861 -0.00000 -0.00001 0.00001 -0.00001 1.81861 R9 1.82072 0.00001 -0.00002 0.00003 0.00001 1.82073 A1 1.99707 0.00000 0.00017 -0.00009 0.00008 1.99715 A2 1.89072 0.00000 -0.00014 0.00014 0.00001 1.89072 A3 1.90654 0.00003 -0.00030 0.00032 0.00002 1.90656 A4 1.93703 -0.00000 0.00022 -0.00016 0.00007 1.93710 A5 1.84366 -0.00003 0.00015 -0.00029 -0.00014 1.84352 A6 1.88554 -0.00000 -0.00013 0.00008 -0.00005 1.88549 A7 1.90965 -0.00001 -0.00001 -0.00004 -0.00005 1.90960 A8 1.88801 0.00002 -0.00018 0.00022 0.00004 1.88805 A9 1.91388 0.00000 0.00002 0.00003 0.00005 1.91392 A10 1.93789 -0.00001 0.00010 -0.00021 -0.00011 1.93778 A11 1.93434 0.00001 0.00008 0.00003 0.00011 1.93445 A12 1.87926 -0.00001 -0.00002 -0.00001 -0.00003 1.87923 A13 1.90508 -0.00003 0.00023 -0.00023 0.00000 1.90508 A14 1.90330 -0.00004 0.00018 -0.00028 -0.00009 1.90321 D1 1.15805 -0.00000 0.00048 0.00004 0.00052 1.15857 D2 -3.01189 -0.00001 0.00049 -0.00011 0.00038 -3.01151 D3 -0.96694 -0.00001 0.00038 0.00001 0.00039 -0.96655 D4 -2.95418 0.00000 0.00079 -0.00012 0.00067 -2.95351 D5 -0.84094 -0.00001 0.00080 -0.00027 0.00053 -0.84040 D6 1.20401 -0.00000 0.00068 -0.00014 0.00054 1.20455 D7 -0.90425 0.00002 0.00040 0.00024 0.00063 -0.90361 D8 1.20900 0.00001 0.00041 0.00008 0.00049 1.20949 D9 -3.02924 0.00001 0.00029 0.00021 0.00050 -3.02874 D10 0.99825 -0.00001 0.00091 -0.00007 0.00084 0.99909 D11 -1.14787 -0.00001 0.00078 -0.00007 0.00072 -1.14715 D12 3.09593 0.00001 0.00074 0.00008 0.00082 3.09675 D13 -3.10136 0.00002 0.00506 0.00008 0.00514 -3.09622 D14 1.09909 0.00001 0.00522 -0.00003 0.00520 1.10429 D15 -0.98874 0.00002 0.00513 0.00011 0.00524 -0.98350 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004691 0.001800 NO RMS Displacement 0.001039 0.001200 YES Predicted change in Energy=-1.058166D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047918 -0.005877 0.035009 2 6 0 -0.016093 -0.032609 1.549513 3 8 0 1.286085 0.176021 2.081337 4 1 0 1.248203 0.117730 3.041188 5 1 0 -0.707004 0.756516 1.877415 6 1 0 -0.426285 -0.996519 1.885686 7 8 0 0.776080 -1.081042 -0.541349 8 1 0 0.387116 -1.914214 -0.253529 9 1 0 -0.979264 0.026881 -0.353750 10 1 0 0.560108 0.902105 -0.287219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516092 0.000000 3 O 2.398668 1.421981 0.000000 4 H 3.239302 1.961158 0.962365 0.000000 5 H 2.132044 1.098907 2.085896 2.363313 0.000000 6 H 2.152034 1.100179 2.084548 2.319622 1.775388 7 O 1.420700 2.469504 2.952761 3.807168 3.380322 8 H 1.959608 2.637040 3.260189 3.965531 3.587593 9 H 1.098776 2.133928 3.329219 4.061461 2.363174 10 H 1.091146 2.139925 2.581530 3.488125 2.512451 6 7 8 9 10 6 H 0.000000 7 O 2.709857 0.000000 8 H 2.465771 0.963488 0.000000 9 H 2.523531 2.084207 2.375898 0.000000 10 H 3.049469 2.010994 2.821828 1.772035 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.699812 0.535875 -0.302964 2 6 0 0.687099 0.527503 0.309361 3 8 0 1.431507 -0.561595 -0.221444 4 1 0 2.296502 -0.587803 0.199560 5 1 0 1.170575 1.486400 0.076201 6 1 0 0.607958 0.450835 1.404008 7 8 0 -1.508001 -0.575508 0.057657 8 1 0 -1.583685 -0.610933 1.017514 9 1 0 -1.189956 1.482184 -0.035446 10 1 0 -0.613168 0.495877 -1.389928 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4582506 5.0465034 4.4040583 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7666726824 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= 144 RedAO= T EigKep= 1.10D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385334/Gau-530976.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000018 0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=70190392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.334644753 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0037 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 -0.000072381 0.000090885 0.000091398 2 6 -0.000047245 -0.000023663 -0.000062574 3 8 0.000048197 0.000023386 0.000017062 4 1 -0.000004674 -0.000008693 -0.000000030 5 1 0.000008716 -0.000000179 0.000007133 6 1 -0.000000212 0.000004043 0.000000073 7 8 0.000057269 -0.000060737 -0.000045968 8 1 -0.000008594 -0.000001685 0.000008401 9 1 0.000013316 -0.000008668 -0.000006269 10 1 0.000005607 -0.000014689 -0.000009226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091398 RMS 0.000037334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087470 RMS 0.000018783 Search for a local minimum. Step number 11 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -1.30D-07 DEPred=-1.06D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 9.24D-03 DXMaxT set to 6.10D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00198 0.00344 0.05081 0.05677 Eigenvalues --- 0.05995 0.06254 0.11815 0.12496 0.14076 Eigenvalues --- 0.14415 0.16576 0.17690 0.22998 0.23357 Eigenvalues --- 0.32153 0.33711 0.34158 0.34373 0.35056 Eigenvalues --- 0.44364 0.46838 0.54687 0.55141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.28521211D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.50520 -0.48135 -0.02385 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055128 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86500 -0.00004 0.00002 -0.00012 -0.00010 2.86490 R2 2.68473 0.00009 -0.00004 0.00022 0.00018 2.68491 R3 2.07639 -0.00001 0.00000 -0.00003 -0.00003 2.07635 R4 2.06197 -0.00001 0.00000 -0.00002 -0.00001 2.06195 R5 2.68716 0.00005 -0.00002 0.00012 0.00009 2.68725 R6 2.07663 -0.00000 0.00002 -0.00001 0.00000 2.07664 R7 2.07904 -0.00000 -0.00001 -0.00001 -0.00002 2.07902 R8 1.81861 0.00000 -0.00000 0.00000 -0.00000 1.81861 R9 1.82073 0.00001 0.00000 0.00001 0.00001 1.82074 A1 1.99715 -0.00001 0.00004 -0.00009 -0.00005 1.99710 A2 1.89072 0.00001 -0.00000 0.00012 0.00012 1.89084 A3 1.90656 0.00002 0.00000 0.00006 0.00007 1.90663 A4 1.93710 -0.00001 0.00003 -0.00009 -0.00006 1.93704 A5 1.84352 -0.00001 -0.00006 -0.00004 -0.00010 1.84342 A6 1.88549 -0.00000 -0.00003 0.00005 0.00003 1.88552 A7 1.90960 0.00000 -0.00002 0.00001 -0.00001 1.90959 A8 1.88805 0.00001 0.00002 0.00008 0.00009 1.88815 A9 1.91392 -0.00000 0.00002 -0.00002 -0.00000 1.91392 A10 1.93778 -0.00001 -0.00005 -0.00005 -0.00010 1.93768 A11 1.93445 0.00000 0.00006 -0.00001 0.00004 1.93450 A12 1.87923 -0.00000 -0.00002 -0.00001 -0.00003 1.87920 A13 1.90508 -0.00001 0.00001 -0.00003 -0.00002 1.90506 A14 1.90321 -0.00002 -0.00004 -0.00006 -0.00009 1.90312 D1 1.15857 0.00000 0.00025 0.00021 0.00046 1.15903 D2 -3.01151 -0.00000 0.00019 0.00020 0.00039 -3.01112 D3 -0.96655 0.00000 0.00018 0.00023 0.00041 -0.96614 D4 -2.95351 -0.00000 0.00032 0.00011 0.00043 -2.95307 D5 -0.84040 -0.00001 0.00026 0.00011 0.00037 -0.84004 D6 1.20455 -0.00001 0.00026 0.00013 0.00039 1.20494 D7 -0.90361 0.00001 0.00029 0.00028 0.00057 -0.90304 D8 1.20949 0.00000 0.00023 0.00027 0.00050 1.20999 D9 -3.02874 0.00001 0.00023 0.00030 0.00052 -3.02821 D10 0.99909 -0.00000 0.00020 -0.00006 0.00014 0.99923 D11 -1.14715 -0.00001 0.00014 -0.00008 0.00007 -1.14708 D12 3.09675 0.00000 0.00019 -0.00007 0.00012 3.09687 D13 -3.09622 0.00001 0.00266 -0.00001 0.00265 -3.09357 D14 1.10429 -0.00000 0.00269 -0.00009 0.00260 1.10689 D15 -0.98350 0.00001 0.00271 -0.00004 0.00267 -0.98083 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002399 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-3.642156D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047886 -0.005812 0.035019 2 6 0 -0.016172 -0.032344 1.549473 3 8 0 1.285935 0.176992 2.081326 4 1 0 1.248461 0.116460 3.041054 5 1 0 -0.707402 0.756525 1.877329 6 1 0 -0.425963 -0.996372 1.885770 7 8 0 0.776147 -1.081138 -0.541146 8 1 0 0.387036 -1.914226 -0.253256 9 1 0 -0.979223 0.026853 -0.353892 10 1 0 0.560161 0.902053 -0.287375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516040 0.000000 3 O 2.398657 1.422031 0.000000 4 H 3.239224 1.961187 0.962365 0.000000 5 H 2.132070 1.098909 2.085873 2.364179 0.000000 6 H 2.151981 1.100170 2.084616 2.318787 1.775366 7 O 1.420794 2.469499 2.952987 3.806505 3.380376 8 H 1.959635 2.637023 3.260596 3.964621 3.587492 9 H 1.098759 2.133957 3.329230 4.061559 2.363187 10 H 1.091138 2.139923 2.581319 3.488460 2.512735 6 7 8 9 10 6 H 0.000000 7 O 2.709645 0.000000 8 H 2.465534 0.963496 0.000000 9 H 2.523722 2.084233 2.375832 0.000000 10 H 3.049429 2.010993 2.821801 1.772033 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.699766 0.535878 -0.302992 2 6 0 0.687043 0.527488 0.309434 3 8 0 1.431677 -0.561346 -0.221728 4 1 0 2.295752 -0.589010 0.201068 5 1 0 1.170508 1.486488 0.076660 6 1 0 0.607813 0.450457 1.404041 7 8 0 -1.508027 -0.575557 0.057678 8 1 0 -1.583825 -0.610769 1.017542 9 1 0 -1.190007 1.482157 -0.035617 10 1 0 -0.613103 0.495705 -1.389942 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4578174 5.0461168 4.4039986 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7647223259 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= 144 RedAO= T EigKep= 1.10D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385334/Gau-530976.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000041 0.000019 -0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=70190392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.334644799 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0037 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 -0.000034157 0.000053752 0.000047565 2 6 -0.000030379 -0.000012410 -0.000031720 3 8 0.000023716 0.000005721 0.000008159 4 1 -0.000002946 -0.000001219 0.000000087 5 1 0.000006473 0.000000445 0.000003669 6 1 0.000004382 0.000003204 -0.000000016 7 8 0.000027746 -0.000038802 -0.000022096 8 1 -0.000003107 0.000001782 0.000002111 9 1 0.000006932 -0.000006870 -0.000003205 10 1 0.000001341 -0.000005604 -0.000004554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053752 RMS 0.000020082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048796 RMS 0.000009968 Search for a local minimum. Step number 12 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -4.61D-08 DEPred=-3.64D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.79D-03 DXMaxT set to 6.10D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00212 0.00359 0.05142 0.05666 Eigenvalues --- 0.05732 0.06288 0.11414 0.11868 0.14132 Eigenvalues --- 0.14417 0.16582 0.16910 0.23118 0.23444 Eigenvalues --- 0.30871 0.33435 0.33785 0.34324 0.34840 Eigenvalues --- 0.39372 0.44505 0.54719 0.55103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.28098318D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16845 -0.16845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011471 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86490 -0.00002 -0.00002 -0.00007 -0.00009 2.86481 R2 2.68491 0.00005 0.00003 0.00013 0.00016 2.68508 R3 2.07635 -0.00001 -0.00001 -0.00002 -0.00003 2.07632 R4 2.06195 -0.00000 -0.00000 -0.00001 -0.00001 2.06194 R5 2.68725 0.00002 0.00002 0.00006 0.00008 2.68733 R6 2.07664 -0.00000 0.00000 -0.00001 -0.00001 2.07663 R7 2.07902 -0.00000 -0.00000 -0.00001 -0.00001 2.07901 R8 1.81861 0.00000 -0.00000 0.00000 0.00000 1.81861 R9 1.82074 0.00000 0.00000 0.00000 0.00000 1.82075 A1 1.99710 -0.00001 -0.00001 -0.00005 -0.00005 1.99705 A2 1.89084 0.00001 0.00002 0.00006 0.00008 1.89092 A3 1.90663 0.00001 0.00001 0.00008 0.00009 1.90672 A4 1.93704 -0.00000 -0.00001 -0.00008 -0.00009 1.93695 A5 1.84342 -0.00000 -0.00002 -0.00004 -0.00006 1.84336 A6 1.88552 -0.00000 0.00000 0.00003 0.00004 1.88556 A7 1.90959 0.00000 -0.00000 -0.00001 -0.00001 1.90958 A8 1.88815 0.00001 0.00002 0.00006 0.00007 1.88822 A9 1.91392 0.00000 -0.00000 0.00001 0.00001 1.91393 A10 1.93768 -0.00000 -0.00002 -0.00005 -0.00007 1.93761 A11 1.93450 -0.00000 0.00001 -0.00002 -0.00002 1.93448 A12 1.87920 0.00000 -0.00000 0.00002 0.00001 1.87921 A13 1.90506 -0.00001 -0.00000 -0.00005 -0.00005 1.90501 A14 1.90312 -0.00001 -0.00002 -0.00006 -0.00008 1.90304 D1 1.15903 0.00000 0.00008 0.00004 0.00012 1.15915 D2 -3.01112 -0.00000 0.00007 0.00001 0.00007 -3.01105 D3 -0.96614 0.00000 0.00007 0.00007 0.00013 -0.96601 D4 -2.95307 -0.00000 0.00007 -0.00005 0.00003 -2.95305 D5 -0.84004 -0.00001 0.00006 -0.00008 -0.00002 -0.84005 D6 1.20494 -0.00000 0.00007 -0.00002 0.00005 1.20499 D7 -0.90304 0.00000 0.00010 0.00007 0.00017 -0.90288 D8 1.20999 0.00000 0.00008 0.00004 0.00012 1.21012 D9 -3.02821 0.00000 0.00009 0.00010 0.00019 -3.02803 D10 0.99923 -0.00000 0.00002 -0.00006 -0.00004 0.99920 D11 -1.14708 -0.00000 0.00001 -0.00004 -0.00003 -1.14711 D12 3.09687 0.00000 0.00002 -0.00002 -0.00000 3.09687 D13 -3.09357 0.00000 0.00045 -0.00001 0.00044 -3.09313 D14 1.10689 -0.00000 0.00044 -0.00004 0.00040 1.10729 D15 -0.98083 0.00000 0.00045 -0.00001 0.00044 -0.98039 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-8.902233D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4208 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.422 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9624 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9635 -DE/DX = 0.0 ! ! A1 A(2,1,7) 114.4256 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.3371 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.2418 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.9842 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.6202 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0324 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.4116 -DE/DX = 0.0 ! ! A8 A(1,2,5) 108.1828 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.6596 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.0208 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.8384 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.6703 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.1516 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.0405 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 66.4075 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -172.5244 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -55.3558 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -169.1986 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -48.1305 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 69.038 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -51.7405 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 69.3276 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -173.5039 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 57.2519 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -65.7228 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 177.4378 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -177.2485 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 63.4202 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -56.1974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047886 -0.005812 0.035019 2 6 0 -0.016172 -0.032344 1.549473 3 8 0 1.285935 0.176992 2.081326 4 1 0 1.248461 0.116460 3.041054 5 1 0 -0.707402 0.756525 1.877329 6 1 0 -0.425963 -0.996372 1.885770 7 8 0 0.776147 -1.081138 -0.541146 8 1 0 0.387036 -1.914226 -0.253256 9 1 0 -0.979223 0.026853 -0.353892 10 1 0 0.560161 0.902053 -0.287375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516040 0.000000 3 O 2.398657 1.422031 0.000000 4 H 3.239224 1.961187 0.962365 0.000000 5 H 2.132070 1.098909 2.085873 2.364179 0.000000 6 H 2.151981 1.100170 2.084616 2.318787 1.775366 7 O 1.420794 2.469499 2.952987 3.806505 3.380376 8 H 1.959635 2.637023 3.260596 3.964621 3.587492 9 H 1.098759 2.133957 3.329230 4.061559 2.363187 10 H 1.091138 2.139923 2.581319 3.488460 2.512735 6 7 8 9 10 6 H 0.000000 7 O 2.709645 0.000000 8 H 2.465534 0.963496 0.000000 9 H 2.523722 2.084233 2.375832 0.000000 10 H 3.049429 2.010993 2.821801 1.772033 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.699766 0.535878 -0.302992 2 6 0 0.687043 0.527488 0.309434 3 8 0 1.431677 -0.561346 -0.221728 4 1 0 2.295752 -0.589010 0.201068 5 1 0 1.170508 1.486488 0.076660 6 1 0 0.607813 0.450457 1.404041 7 8 0 -1.508027 -0.575557 0.057678 8 1 0 -1.583825 -0.610769 1.017542 9 1 0 -1.190007 1.482157 -0.035617 10 1 0 -0.613103 0.495705 -1.389942 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4578174 5.0461168 4.4039986 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13050 -19.12475 -10.22686 -10.22034 -1.03734 Alpha occ. eigenvalues -- -1.01965 -0.75026 -0.62910 -0.53974 -0.49991 Alpha occ. eigenvalues -- -0.47825 -0.43181 -0.40796 -0.37325 -0.33231 Alpha occ. eigenvalues -- -0.28824 -0.28268 Alpha virt. eigenvalues -- -0.00900 0.01192 0.02304 0.03420 0.06045 Alpha virt. eigenvalues -- 0.06546 0.07657 0.11408 0.13379 0.14969 Alpha virt. eigenvalues -- 0.15902 0.17211 0.17708 0.18255 0.20304 Alpha virt. eigenvalues -- 0.22074 0.23355 0.23446 0.23731 0.24689 Alpha virt. eigenvalues -- 0.26459 0.27326 0.29568 0.32090 0.35576 Alpha virt. eigenvalues -- 0.42250 0.45493 0.47165 0.48498 0.50853 Alpha virt. eigenvalues -- 0.53721 0.54514 0.59063 0.62177 0.63598 Alpha virt. eigenvalues -- 0.65627 0.66198 0.70816 0.73576 0.81561 Alpha virt. eigenvalues -- 0.85733 0.92248 0.96698 0.98285 1.00263 Alpha virt. eigenvalues -- 1.04113 1.05593 1.07982 1.08564 1.13385 Alpha virt. eigenvalues -- 1.14427 1.20759 1.23198 1.30182 1.34093 Alpha virt. eigenvalues -- 1.34361 1.38989 1.45730 1.48678 1.52007 Alpha virt. eigenvalues -- 1.53566 1.58325 1.68105 1.70370 1.74732 Alpha virt. eigenvalues -- 1.76911 1.82155 1.84676 1.95615 2.02472 Alpha virt. eigenvalues -- 2.05379 2.08009 2.12966 2.17686 2.19111 Alpha virt. eigenvalues -- 2.20655 2.23226 2.28434 2.32214 2.43131 Alpha virt. eigenvalues -- 2.45741 2.47770 2.50863 2.60138 2.62509 Alpha virt. eigenvalues -- 2.71577 2.73522 2.77236 2.81184 2.94441 Alpha virt. eigenvalues -- 2.97315 3.15611 3.24284 3.29426 3.34961 Alpha virt. eigenvalues -- 3.38266 3.44083 3.45744 3.47207 3.54646 Alpha virt. eigenvalues -- 3.56467 3.58217 3.83073 3.92974 4.18674 Alpha virt. eigenvalues -- 4.22558 4.44541 4.99859 5.04992 5.37642 Alpha virt. eigenvalues -- 5.39376 5.76116 5.79305 6.87092 6.88390 Alpha virt. eigenvalues -- 6.95999 6.98251 7.02349 7.04202 7.14146 Alpha virt. eigenvalues -- 7.19707 7.30887 7.33249 23.88921 23.96350 Alpha virt. eigenvalues -- 49.92545 49.95874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015214 0.177840 -0.105847 0.022936 -0.070668 -0.039122 2 C 0.177840 4.894665 0.253203 -0.023273 0.448445 0.415532 3 O -0.105847 0.253203 8.116380 0.248560 -0.049330 -0.049286 4 H 0.022936 -0.023273 0.248560 0.504800 -0.005729 -0.008694 5 H -0.070668 0.448445 -0.049330 -0.005729 0.631869 -0.058185 6 H -0.039122 0.415532 -0.049286 -0.008694 -0.058185 0.651243 7 O 0.158213 0.004495 0.008550 -0.002833 0.006847 -0.005428 8 H 0.011671 -0.021405 -0.001681 0.000006 0.000477 0.003621 9 H 0.361251 -0.001747 0.008555 -0.000815 -0.002192 -0.005793 10 H 0.449675 -0.058343 -0.003727 -0.000157 -0.002735 0.008570 7 8 9 10 1 C 0.158213 0.011671 0.361251 0.449675 2 C 0.004495 -0.021405 -0.001747 -0.058343 3 O 0.008550 -0.001681 0.008555 -0.003727 4 H -0.002833 0.000006 -0.000815 -0.000157 5 H 0.006847 0.000477 -0.002192 -0.002735 6 H -0.005428 0.003621 -0.005793 0.008570 7 O 8.096978 0.252853 -0.047750 -0.055262 8 H 0.252853 0.507646 -0.007612 0.010048 9 H -0.047750 -0.007612 0.642157 -0.043017 10 H -0.055262 0.010048 -0.043017 0.577611 Mulliken charges: 1 1 C 0.018835 2 C -0.089411 3 O -0.425377 4 H 0.265198 5 H 0.101200 6 H 0.087542 7 O -0.416664 8 H 0.244377 9 H 0.096963 10 H 0.117337 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233135 2 C 0.099331 3 O -0.160179 7 O -0.172287 Electronic spatial extent (au): = 313.1360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3886 Y= 2.0945 Z= 2.2155 Tot= 3.3501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6561 YY= -26.7399 ZZ= -23.3117 XY= -0.9797 XZ= -0.0994 YZ= -1.8430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9131 YY= -2.1707 ZZ= 1.2575 XY= -0.9797 XZ= -0.0994 YZ= -1.8430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.4695 YYY= -1.5370 ZZZ= 2.1734 XYY= 0.7271 XXY= -1.4765 XXZ= 8.4085 XZZ= -4.0790 YZZ= -2.3403 YYZ= 1.1258 XYZ= 0.6434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.4209 YYYY= -92.0496 ZZZZ= -49.0684 XXXY= -12.0473 XXXZ= -1.3592 YYYX= -0.6051 YYYZ= -1.6307 ZZZX= -3.5143 ZZZY= -2.8009 XXYY= -53.7763 XXZZ= -45.7068 YYZZ= -24.1921 XXYZ= -5.5891 YYXZ= -2.2926 ZZXY= 2.1079 N-N= 1.317647223259D+02 E-N=-8.045230190525D+02 KE= 2.294893410570D+02 B after Tr= 0.017616 0.038881 -0.013735 Rot= 0.999719 -0.016391 0.002813 0.016906 Ang= -2.72 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,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 O,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.51604007 B2=1.42203129 B3=0.96236482 B4=1.09890938 B5=1.10017021 B6=1.42079407 B7=0.96349573 B8=1.09875872 B9=1.09113839 A1=109.41156235 A2=109.15162841 A3=108.18275927 A4=109.65958685 A5=114.42562757 A6=109.04052063 A7=108.33711749 A8=109.24182429 D1=-177.24850674 D2=121.06808532 D3=-121.76335833 D4=66.40753396 D5=57.25193676 D6=-169.1986042 D7=-51.74052682 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\30-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H6O2 1,2-ethanediol aGg\\0, 1\C,0.0478855731,-0.0058119907,0.0350194428\C,-0.0161723023,-0.0323438 234,1.5494731889\O,1.2859352128,0.1769924618,2.0813259211\H,1.24846109 23,0.1164603416,3.0410537978\H,-0.7074024455,0.7565246014,1.877328822\ H,-0.4259632316,-0.9963719105,1.8857702908\O,0.7761465092,-1.081137645 7,-0.5411459271\H,0.3870356476,-1.9142260276,-0.2532561835\H,-0.979222 6695,0.0268530368,-0.3538923498\H,0.5601609835,0.9020528123,-0.2873753 226\\Version=ES64L-G16RevC.01\State=1-A\HF=-230.3346448\RMSD=9.152e-09 \RMSF=2.008e-05\Dipole=-1.0339637,-0.1597941,0.8016465\Quadrupole=-1.9 646705,1.2200686,0.7446019,0.46051,0.9539828,-0.5564642\PG=C01 [X(C2H6 O2)]\\@ The archive entry for this job was punched. TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 10 minutes 48.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:24:27 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385334/Gau-530976.chk" ------------------------- C2H6O2 1,2-ethanediol aGg ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0478855731,-0.0058119907,0.0350194428 C,0,-0.0161723023,-0.0323438234,1.5494731889 O,0,1.2859352128,0.1769924618,2.0813259211 H,0,1.2484610923,0.1164603416,3.0410537978 H,0,-0.7074024455,0.7565246014,1.877328822 H,0,-0.4259632316,-0.9963719105,1.8857702908 O,0,0.7761465092,-1.0811376457,-0.5411459271 H,0,0.3870356476,-1.9142260276,-0.2532561835 H,0,-0.9792226695,0.0268530368,-0.3538923498 H,0,0.5601609835,0.9020528123,-0.2873753226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4208 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0988 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0911 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.422 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.1002 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9624 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9635 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 114.4256 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 108.3371 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.2418 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 110.9842 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 105.6202 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.0324 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.4116 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 108.1828 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.6596 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 111.0208 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 110.8384 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.6703 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.1516 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 109.0405 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 66.4075 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -172.5244 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -55.3558 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -169.1986 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -48.1305 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 69.038 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -51.7405 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 69.3276 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) -173.5039 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 57.2519 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) -65.7228 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) 177.4378 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -177.2485 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 63.4202 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -56.1974 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047886 -0.005812 0.035019 2 6 0 -0.016172 -0.032344 1.549473 3 8 0 1.285935 0.176992 2.081326 4 1 0 1.248461 0.116460 3.041054 5 1 0 -0.707402 0.756525 1.877329 6 1 0 -0.425963 -0.996372 1.885770 7 8 0 0.776147 -1.081138 -0.541146 8 1 0 0.387036 -1.914226 -0.253256 9 1 0 -0.979223 0.026853 -0.353892 10 1 0 0.560161 0.902053 -0.287375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516040 0.000000 3 O 2.398657 1.422031 0.000000 4 H 3.239224 1.961187 0.962365 0.000000 5 H 2.132070 1.098909 2.085873 2.364179 0.000000 6 H 2.151981 1.100170 2.084616 2.318787 1.775366 7 O 1.420794 2.469499 2.952987 3.806505 3.380376 8 H 1.959635 2.637023 3.260596 3.964621 3.587492 9 H 1.098759 2.133957 3.329230 4.061559 2.363187 10 H 1.091138 2.139923 2.581319 3.488460 2.512735 6 7 8 9 10 6 H 0.000000 7 O 2.709645 0.000000 8 H 2.465534 0.963496 0.000000 9 H 2.523722 2.084233 2.375832 0.000000 10 H 3.049429 2.010993 2.821801 1.772033 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 -0.699766 0.535878 -0.302992 2 6 0 0.687043 0.527488 0.309434 3 8 0 1.431677 -0.561346 -0.221728 4 1 0 2.295752 -0.589010 0.201068 5 1 0 1.170508 1.486488 0.076660 6 1 0 0.607813 0.450457 1.404041 7 8 0 -1.508027 -0.575557 0.057678 8 1 0 -1.583825 -0.610769 1.017542 9 1 0 -1.190007 1.482157 -0.035617 10 1 0 -0.613103 0.495705 -1.389942 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4578174 5.0461168 4.4039986 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7647223259 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= 144 RedAO= T EigKep= 1.10D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385334/Gau-530976.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=70190392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.334644799 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 144 NOA= 17 NOB= 17 NVA= 127 NVB= 127 **** Warning!!: The largest alpha MO coefficient is 0.25219418D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=70144205. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 6.54D-15 3.03D-09 XBig12= 2.10D+01 1.03D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 6.54D-15 3.03D-09 XBig12= 2.11D+00 2.79D-01. 30 vectors produced by pass 2 Test12= 6.54D-15 3.03D-09 XBig12= 1.93D-02 2.20D-02. 30 vectors produced by pass 3 Test12= 6.54D-15 3.03D-09 XBig12= 6.73D-05 1.37D-03. 30 vectors produced by pass 4 Test12= 6.54D-15 3.03D-09 XBig12= 1.27D-07 4.85D-05. 19 vectors produced by pass 5 Test12= 6.54D-15 3.03D-09 XBig12= 1.53D-10 1.80D-06. 3 vectors produced by pass 6 Test12= 6.54D-15 3.03D-09 XBig12= 1.66D-13 7.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 172 with 33 vectors. Isotropic polarizability for W= 0.000000 36.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13050 -19.12475 -10.22686 -10.22034 -1.03734 Alpha occ. eigenvalues -- -1.01965 -0.75026 -0.62910 -0.53974 -0.49991 Alpha occ. eigenvalues -- -0.47825 -0.43181 -0.40796 -0.37325 -0.33231 Alpha occ. eigenvalues -- -0.28824 -0.28268 Alpha virt. eigenvalues -- -0.00900 0.01192 0.02304 0.03420 0.06045 Alpha virt. eigenvalues -- 0.06546 0.07657 0.11408 0.13379 0.14969 Alpha virt. eigenvalues -- 0.15902 0.17211 0.17708 0.18255 0.20304 Alpha virt. eigenvalues -- 0.22075 0.23355 0.23446 0.23731 0.24689 Alpha virt. eigenvalues -- 0.26459 0.27326 0.29568 0.32090 0.35576 Alpha virt. eigenvalues -- 0.42250 0.45493 0.47165 0.48498 0.50853 Alpha virt. eigenvalues -- 0.53721 0.54514 0.59063 0.62177 0.63598 Alpha virt. eigenvalues -- 0.65627 0.66198 0.70816 0.73576 0.81561 Alpha virt. eigenvalues -- 0.85733 0.92248 0.96698 0.98285 1.00263 Alpha virt. eigenvalues -- 1.04113 1.05593 1.07982 1.08564 1.13385 Alpha virt. eigenvalues -- 1.14427 1.20759 1.23198 1.30182 1.34093 Alpha virt. eigenvalues -- 1.34361 1.38989 1.45730 1.48678 1.52007 Alpha virt. eigenvalues -- 1.53566 1.58325 1.68105 1.70370 1.74732 Alpha virt. eigenvalues -- 1.76911 1.82155 1.84676 1.95615 2.02472 Alpha virt. eigenvalues -- 2.05379 2.08009 2.12966 2.17686 2.19111 Alpha virt. eigenvalues -- 2.20655 2.23227 2.28434 2.32214 2.43131 Alpha virt. eigenvalues -- 2.45741 2.47770 2.50863 2.60138 2.62509 Alpha virt. eigenvalues -- 2.71577 2.73522 2.77236 2.81184 2.94441 Alpha virt. eigenvalues -- 2.97315 3.15611 3.24284 3.29426 3.34961 Alpha virt. eigenvalues -- 3.38266 3.44083 3.45744 3.47207 3.54646 Alpha virt. eigenvalues -- 3.56467 3.58217 3.83073 3.92974 4.18674 Alpha virt. eigenvalues -- 4.22558 4.44541 4.99859 5.04992 5.37642 Alpha virt. eigenvalues -- 5.39376 5.76116 5.79305 6.87092 6.88390 Alpha virt. eigenvalues -- 6.95999 6.98251 7.02349 7.04202 7.14146 Alpha virt. eigenvalues -- 7.19707 7.30887 7.33249 23.88921 23.96350 Alpha virt. eigenvalues -- 49.92545 49.95874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015214 0.177840 -0.105847 0.022936 -0.070668 -0.039122 2 C 0.177840 4.894664 0.253203 -0.023273 0.448445 0.415532 3 O -0.105847 0.253203 8.116380 0.248560 -0.049330 -0.049286 4 H 0.022936 -0.023273 0.248560 0.504801 -0.005729 -0.008694 5 H -0.070668 0.448445 -0.049330 -0.005729 0.631869 -0.058185 6 H -0.039122 0.415532 -0.049286 -0.008694 -0.058185 0.651244 7 O 0.158213 0.004495 0.008550 -0.002833 0.006847 -0.005428 8 H 0.011671 -0.021405 -0.001681 0.000006 0.000477 0.003621 9 H 0.361251 -0.001747 0.008555 -0.000816 -0.002192 -0.005793 10 H 0.449675 -0.058343 -0.003727 -0.000157 -0.002735 0.008570 7 8 9 10 1 C 0.158213 0.011671 0.361251 0.449675 2 C 0.004495 -0.021405 -0.001747 -0.058343 3 O 0.008550 -0.001681 0.008555 -0.003727 4 H -0.002833 0.000006 -0.000816 -0.000157 5 H 0.006847 0.000477 -0.002192 -0.002735 6 H -0.005428 0.003621 -0.005793 0.008570 7 O 8.096978 0.252853 -0.047750 -0.055262 8 H 0.252853 0.507646 -0.007612 0.010048 9 H -0.047750 -0.007612 0.642157 -0.043017 10 H -0.055262 0.010048 -0.043017 0.577611 Mulliken charges: 1 1 C 0.018836 2 C -0.089410 3 O -0.425377 4 H 0.265198 5 H 0.101200 6 H 0.087542 7 O -0.416664 8 H 0.244376 9 H 0.096963 10 H 0.117337 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233135 2 C 0.099332 3 O -0.160179 7 O -0.172287 APT charges: 1 1 C 0.486574 2 C 0.467150 3 O -0.613945 4 H 0.251754 5 H -0.070712 6 H -0.080050 7 O -0.603306 8 H 0.240971 9 H -0.067867 10 H -0.010570 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.408138 2 C 0.316388 3 O -0.362191 7 O -0.362336 Electronic spatial extent (au): = 313.1360 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3886 Y= 2.0945 Z= 2.2155 Tot= 3.3501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6561 YY= -26.7399 ZZ= -23.3118 XY= -0.9797 XZ= -0.0994 YZ= -1.8430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9131 YY= -2.1707 ZZ= 1.2575 XY= -0.9797 XZ= -0.0994 YZ= -1.8430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.4695 YYY= -1.5370 ZZZ= 2.1734 XYY= 0.7270 XXY= -1.4765 XXZ= 8.4085 XZZ= -4.0790 YZZ= -2.3403 YYZ= 1.1258 XYZ= 0.6434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.4210 YYYY= -92.0497 ZZZZ= -49.0684 XXXY= -12.0473 XXXZ= -1.3592 YYYX= -0.6051 YYYZ= -1.6307 ZZZX= -3.5143 ZZZY= -2.8009 XXYY= -53.7763 XXZZ= -45.7068 YYZZ= -24.1921 XXYZ= -5.5891 YYXZ= -2.2926 ZZXY= 2.1079 N-N= 1.317647223259D+02 E-N=-8.045230091760D+02 KE= 2.294893374079D+02 Exact polarizability: 38.766 -0.118 35.948 -0.074 -0.393 34.145 Approx polarizability: 46.603 0.248 47.598 -0.500 -0.035 46.981 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 --- -4.7451 -1.3791 -0.0005 0.0009 0.0010 7.6260 Low frequencies --- 129.6000 212.9721 244.7903 Diagonal vibrational polarizability: 87.9005357 42.8313293 43.3064954 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 -- 129.5999 212.9721 244.7903 Red. masses -- 1.8782 1.2557 1.3315 Frc consts -- 0.0186 0.0336 0.0470 IR Inten -- 33.0600 98.9051 103.5279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.05 -0.01 0.03 0.02 -0.01 -0.02 -0.03 2 6 0.02 0.07 -0.06 0.01 0.05 -0.02 -0.02 -0.03 -0.01 3 8 -0.12 -0.09 0.09 -0.05 0.01 -0.04 0.08 0.03 -0.01 4 1 0.04 0.13 -0.21 -0.40 -0.62 0.63 -0.11 -0.21 0.36 5 1 0.07 -0.00 -0.26 0.03 0.03 -0.04 -0.04 -0.00 0.06 6 1 0.10 0.28 -0.04 0.03 0.06 -0.02 -0.06 -0.07 -0.02 7 8 0.09 -0.04 -0.06 0.09 -0.04 0.00 -0.09 0.06 0.02 8 1 0.57 -0.49 -0.04 -0.12 0.09 -0.01 0.73 -0.48 0.07 9 1 -0.06 0.01 0.25 -0.05 -0.01 0.05 0.05 0.02 -0.06 10 1 -0.13 0.26 0.03 -0.03 0.06 0.01 -0.02 -0.06 -0.03 4 5 6 A A A Frequencies -- 328.6665 507.6140 864.2253 Red. masses -- 2.2047 2.2554 2.6784 Frc consts -- 0.1403 0.3424 1.1786 IR Inten -- 15.7645 31.3571 12.8391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.12 -0.11 0.12 -0.07 -0.14 0.15 -0.09 2 6 0.08 0.01 -0.12 -0.12 -0.12 -0.09 0.17 0.15 0.07 3 8 0.16 -0.02 0.05 0.10 -0.05 0.04 0.06 -0.08 -0.01 4 1 0.05 -0.02 0.26 0.05 0.20 0.17 0.12 -0.21 -0.14 5 1 -0.05 0.01 -0.42 -0.00 -0.10 0.24 0.53 0.05 0.44 6 1 0.28 0.27 -0.09 -0.42 -0.31 -0.12 -0.03 -0.17 0.03 7 8 -0.14 -0.02 -0.06 0.12 0.02 0.05 -0.09 -0.12 0.02 8 1 -0.41 -0.02 -0.08 0.03 0.25 0.05 -0.01 -0.05 0.04 9 1 0.04 -0.03 0.42 -0.03 0.07 0.28 -0.41 0.04 -0.26 10 1 -0.27 0.26 0.10 -0.43 0.36 -0.11 -0.14 -0.08 -0.08 7 8 9 A A A Frequencies -- 889.5368 1044.7865 1076.4266 Red. masses -- 1.9724 1.4898 3.1706 Frc consts -- 0.9196 0.9581 2.1645 IR Inten -- 48.7777 3.8596 68.3491 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.08 -0.09 -0.07 -0.05 -0.11 0.11 0.26 -0.06 2 6 0.11 0.01 -0.07 0.00 -0.02 0.15 -0.00 -0.19 -0.00 3 8 -0.09 0.09 0.06 0.02 0.00 -0.02 -0.04 0.09 0.01 4 1 -0.02 -0.12 -0.13 0.09 -0.27 -0.17 -0.12 0.29 0.19 5 1 0.17 0.07 0.30 -0.17 -0.03 -0.26 0.07 -0.29 -0.36 6 1 -0.33 -0.14 -0.09 0.26 0.31 0.19 0.31 0.16 0.04 7 8 -0.08 -0.05 0.03 0.00 0.01 -0.00 -0.10 -0.19 0.05 8 1 0.04 0.12 0.04 0.32 0.45 0.04 0.14 0.17 0.09 9 1 0.30 -0.16 0.50 -0.11 -0.16 0.23 0.12 0.26 -0.15 10 1 -0.36 0.31 -0.13 -0.06 0.36 -0.12 0.39 0.16 -0.03 10 11 12 A A A Frequencies -- 1099.8062 1189.9113 1250.8073 Red. masses -- 4.0910 1.1262 1.1540 Frc consts -- 2.9155 0.9395 1.0637 IR Inten -- 100.9601 22.6991 31.5657 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.04 -0.00 0.02 0.05 -0.03 0.01 -0.05 -0.02 2 6 -0.23 0.25 0.05 -0.03 -0.02 0.06 -0.00 0.00 0.07 3 8 0.09 -0.19 -0.11 0.03 0.02 -0.01 -0.01 -0.00 -0.05 4 1 -0.00 0.14 0.13 0.13 -0.37 -0.26 -0.16 0.47 0.31 5 1 -0.25 0.25 0.08 -0.01 -0.10 -0.17 0.58 -0.34 -0.09 6 1 -0.40 0.19 0.01 -0.35 0.39 0.07 -0.09 0.26 0.09 7 8 -0.09 -0.09 0.04 0.01 -0.01 0.02 0.01 0.03 0.00 8 1 0.07 0.15 0.07 -0.25 -0.36 -0.02 -0.08 -0.11 -0.01 9 1 0.15 -0.09 0.28 0.30 0.21 -0.04 -0.10 -0.14 0.09 10 1 0.32 0.37 0.01 -0.30 -0.17 -0.04 -0.20 -0.01 -0.04 13 14 15 A A A Frequencies -- 1310.7171 1373.6377 1415.5640 Red. masses -- 1.1548 1.2146 1.2467 Frc consts -- 1.1689 1.3502 1.4718 IR Inten -- 18.5704 7.7920 31.5831 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.08 -0.03 0.07 -0.09 -0.05 -0.06 2 6 0.01 0.03 0.06 0.00 0.03 0.00 -0.04 0.04 -0.02 3 8 -0.02 -0.03 -0.01 -0.00 -0.01 -0.01 0.01 0.01 0.01 4 1 -0.09 0.26 0.18 -0.02 0.08 0.05 0.03 -0.09 -0.06 5 1 -0.30 0.20 0.07 0.18 -0.03 0.10 0.30 -0.14 0.00 6 1 0.53 -0.21 0.07 -0.07 0.10 0.02 0.16 -0.15 -0.02 7 8 0.01 -0.00 0.01 -0.00 -0.04 -0.05 0.01 0.01 0.04 8 1 -0.15 -0.22 -0.01 0.34 0.47 0.01 -0.21 -0.29 0.00 9 1 0.34 0.17 -0.01 0.61 0.38 -0.04 0.40 0.14 0.18 10 1 -0.43 -0.03 -0.11 -0.08 -0.24 0.09 0.59 0.33 -0.03 16 17 18 A A A Frequencies -- 1450.8533 1490.3126 1504.1724 Red. masses -- 1.4856 1.0837 1.0870 Frc consts -- 1.8424 1.4181 1.4491 IR Inten -- 3.0391 3.3047 4.4128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 -0.03 0.01 -0.06 0.05 -0.01 -0.00 -0.01 2 6 0.17 -0.03 0.04 0.01 -0.01 -0.00 -0.02 -0.06 -0.06 3 8 -0.02 -0.03 -0.04 -0.00 0.00 -0.00 0.00 -0.01 -0.01 4 1 -0.13 0.33 0.22 -0.00 0.01 0.00 -0.00 0.01 0.00 5 1 -0.45 0.27 -0.07 0.01 -0.01 0.01 -0.01 0.15 0.69 6 1 -0.55 0.21 0.01 -0.08 0.05 -0.00 0.26 0.65 0.04 7 8 0.01 0.00 0.02 -0.00 -0.01 0.01 0.00 0.01 0.01 8 1 -0.07 -0.10 0.00 -0.01 -0.02 0.01 -0.05 -0.05 -0.00 9 1 0.10 0.06 0.09 0.02 0.17 -0.67 -0.03 -0.03 0.02 10 1 0.33 0.08 -0.00 -0.18 0.69 -0.01 0.08 0.03 -0.00 19 20 21 A A A Frequencies -- 2956.7689 2981.1983 2994.0386 Red. masses -- 1.0583 1.0789 1.0950 Frc consts -- 5.4514 5.6497 5.7832 IR Inten -- 44.1220 39.9972 94.4291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.03 -0.05 -0.00 0.02 -0.03 -0.01 2 6 -0.02 -0.03 -0.06 0.01 0.02 -0.04 -0.03 -0.06 0.04 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 -0.00 0.00 0.00 0.00 -0.00 5 1 0.23 0.44 -0.13 -0.13 -0.25 0.06 0.37 0.69 -0.17 6 1 -0.06 -0.08 0.81 -0.02 -0.04 0.44 0.01 0.02 -0.34 7 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 9 1 0.12 -0.22 -0.07 -0.38 0.69 0.21 -0.22 0.41 0.12 10 1 -0.00 0.00 -0.00 0.03 -0.02 -0.21 0.01 -0.01 -0.03 22 23 24 A A A Frequencies -- 3088.5630 3821.7547 3841.9940 Red. masses -- 1.0923 1.0663 1.0667 Frc consts -- 6.1389 9.1757 9.2769 IR Inten -- 22.5063 21.5812 34.9750 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.00 -0.03 4 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.90 -0.04 0.43 5 1 -0.02 -0.03 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 -0.00 -0.01 0.09 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 8 0.00 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 -0.00 8 1 -0.00 -0.01 -0.02 -0.09 -0.05 0.99 -0.00 -0.00 0.01 9 1 -0.08 0.14 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.07 0.04 0.97 -0.00 0.00 0.01 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 8 and mass 15.99491 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: 62.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 109.658599 357.649509 409.796040 X 0.999950 -0.005369 0.008474 Y 0.005757 0.998904 -0.046457 Z -0.008216 0.046504 0.998884 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78985 0.24218 0.21136 Rotational constants (GHZ): 16.45782 5.04612 4.40400 Zero-point vibrational energy 221720.2 (Joules/Mol) 52.99239 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 186.47 306.42 352.20 472.88 730.34 (Kelvin) 1243.43 1279.84 1503.21 1548.74 1582.38 1712.02 1799.63 1885.83 1976.36 2036.68 2087.45 2144.23 2164.17 4254.13 4289.28 4307.75 4443.75 5498.65 5527.77 Zero-point correction= 0.084449 (Hartree/Particle) Thermal correction to Energy= 0.089874 Thermal correction to Enthalpy= 0.090818 Thermal correction to Gibbs Free Energy= 0.056646 Sum of electronic and zero-point Energies= -230.250196 Sum of electronic and thermal Energies= -230.244771 Sum of electronic and thermal Enthalpies= -230.243827 Sum of electronic and thermal Free Energies= -230.277999 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.397 17.291 71.922 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 24.289 Vibrational 54.619 11.330 9.337 Vibration 1 0.612 1.924 2.952 Vibration 2 0.644 1.821 2.018 Vibration 3 0.660 1.771 1.768 Vibration 4 0.712 1.618 1.267 Vibration 5 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.880738D-26 -26.055153 -59.994208 Total V=0 0.614528D+13 12.788542 29.446705 Vib (Bot) 0.101051D-37 -37.995461 -87.487781 Vib (Bot) 1 0.157319D+01 0.196782 0.453106 Vib (Bot) 2 0.931474D+00 -0.030829 -0.070987 Vib (Bot) 3 0.799252D+00 -0.097317 -0.224080 Vib (Bot) 4 0.568963D+00 -0.244916 -0.563940 Vib (Bot) 5 0.321581D+00 -0.492710 -1.134506 Vib (V=0) 0.705073D+01 0.848234 1.953131 Vib (V=0) 1 0.215074D+01 0.332587 0.765810 Vib (V=0) 2 0.155719D+01 0.192341 0.442881 Vib (V=0) 3 0.144276D+01 0.159195 0.366560 Vib (V=0) 4 0.125744D+01 0.099488 0.229080 Vib (V=0) 5 0.109449D+01 0.039210 0.090285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192056D+08 7.283428 16.770712 Rotational 0.453816D+05 4.656880 10.722862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034144 0.000053731 0.000047609 2 6 -0.000030342 -0.000012469 -0.000031746 3 8 0.000023683 0.000005722 0.000008140 4 1 -0.000002951 -0.000001223 0.000000089 5 1 0.000006468 0.000000457 0.000003680 6 1 0.000004398 0.000003250 -0.000000035 7 8 0.000027727 -0.000038798 -0.000022095 8 1 -0.000003102 0.000001814 0.000002115 9 1 0.000006933 -0.000006866 -0.000003207 10 1 0.000001329 -0.000005619 -0.000004551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053731 RMS 0.000020082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048761 RMS 0.000009965 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 --- 0.00118 0.00198 0.00333 0.04807 0.04827 Eigenvalues --- 0.05375 0.06083 0.10001 0.10405 0.12109 Eigenvalues --- 0.13008 0.15769 0.16659 0.21543 0.24171 Eigenvalues --- 0.28923 0.30846 0.31238 0.31456 0.33308 Eigenvalues --- 0.36900 0.37855 0.52575 0.53119 Angle between quadratic step and forces= 54.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008374 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86490 -0.00002 0.00000 -0.00011 -0.00011 2.86479 R2 2.68491 0.00005 0.00000 0.00021 0.00021 2.68512 R3 2.07635 -0.00001 0.00000 -0.00003 -0.00003 2.07632 R4 2.06195 -0.00000 0.00000 -0.00002 -0.00002 2.06194 R5 2.68725 0.00002 0.00000 0.00010 0.00010 2.68735 R6 2.07664 -0.00000 0.00000 -0.00001 -0.00001 2.07663 R7 2.07902 -0.00000 0.00000 -0.00002 -0.00002 2.07900 R8 1.81861 0.00000 0.00000 0.00000 0.00000 1.81861 R9 1.82074 0.00000 0.00000 0.00000 0.00000 1.82074 A1 1.99710 -0.00001 0.00000 -0.00007 -0.00007 1.99703 A2 1.89084 0.00001 0.00000 0.00009 0.00009 1.89093 A3 1.90663 0.00001 0.00000 0.00011 0.00011 1.90674 A4 1.93704 -0.00000 0.00000 -0.00011 -0.00011 1.93693 A5 1.84342 -0.00000 0.00000 -0.00007 -0.00007 1.84335 A6 1.88552 -0.00000 0.00000 0.00005 0.00005 1.88557 A7 1.90959 0.00000 0.00000 -0.00001 -0.00001 1.90958 A8 1.88815 0.00001 0.00000 0.00008 0.00008 1.88822 A9 1.91392 0.00000 0.00000 0.00002 0.00002 1.91394 A10 1.93768 -0.00000 0.00000 -0.00008 -0.00008 1.93760 A11 1.93450 -0.00000 0.00000 -0.00004 -0.00004 1.93446 A12 1.87920 0.00000 0.00000 0.00003 0.00003 1.87923 A13 1.90506 -0.00001 0.00000 -0.00006 -0.00006 1.90500 A14 1.90312 -0.00001 0.00000 -0.00009 -0.00009 1.90303 D1 1.15903 0.00000 0.00000 0.00007 0.00007 1.15910 D2 -3.01112 -0.00000 0.00000 0.00001 0.00001 -3.01111 D3 -0.96614 0.00000 0.00000 0.00011 0.00011 -0.96603 D4 -2.95307 -0.00000 0.00000 -0.00005 -0.00005 -2.95313 D5 -0.84004 -0.00001 0.00000 -0.00011 -0.00011 -0.84015 D6 1.20494 -0.00000 0.00000 -0.00001 -0.00001 1.20493 D7 -0.90304 0.00000 0.00000 0.00012 0.00012 -0.90292 D8 1.20999 0.00000 0.00000 0.00006 0.00006 1.21006 D9 -3.02821 0.00000 0.00000 0.00016 0.00016 -3.02805 D10 0.99923 -0.00000 0.00000 0.00010 0.00010 0.99933 D11 -1.14708 -0.00000 0.00000 0.00011 0.00011 -1.14697 D12 3.09687 0.00000 0.00000 0.00015 0.00015 3.09702 D13 -3.09357 0.00000 0.00000 0.00022 0.00022 -3.09335 D14 1.10689 -0.00000 0.00000 0.00018 0.00018 1.10707 D15 -0.98083 0.00000 0.00000 0.00022 0.00022 -0.98061 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.105136D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4208 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.422 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9624 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9635 -DE/DX = 0.0 ! ! A1 A(2,1,7) 114.4256 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.3371 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.2418 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.9842 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.6202 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0324 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.4116 -DE/DX = 0.0 ! ! A8 A(1,2,5) 108.1828 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.6596 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.0208 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.8384 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.6703 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.1516 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.0405 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 66.4075 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -172.5244 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -55.3558 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -169.1986 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -48.1305 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 69.038 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -51.7405 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 69.3276 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -173.5039 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 57.2519 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -65.7228 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 177.4378 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -177.2485 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 63.4202 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -56.1974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.131805D+01 0.335014D+01 0.111749D+02 x -0.103396D+01 -0.262807D+01 -0.876630D+01 y -0.159795D+00 -0.406157D+00 -0.135479D+01 z 0.801646D+00 0.203758D+01 0.679664D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.362862D+02 0.537706D+01 0.598279D+01 aniso 0.409840D+01 0.607320D+00 0.675735D+00 xx 0.354089D+02 0.524706D+01 0.583814D+01 yx -0.666324D+00 -0.987390D-01 -0.109862D+00 yy 0.353595D+02 0.523973D+01 0.582999D+01 zx 0.893496D+00 0.132402D+00 0.147318D+00 zy 0.138389D+01 0.205071D+00 0.228173D+00 zz 0.380902D+02 0.564439D+01 0.628023D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.10842727 -0.00821104 -0.02940580 6 2.28172514 0.29623298 1.81226335 8 4.56582209 0.66453933 0.44530966 1 5.95159326 0.77525948 1.61778861 1 1.87318749 1.92571364 3.03304759 1 2.40992527 -1.38602423 3.02713009 8 0.22407775 -2.23509667 -1.52485090 1 0.29001032 -3.68557648 -0.42627616 1 -1.66999647 0.07863516 1.03872750 1 0.12667278 1.56061500 -1.36735235 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.131805D+01 0.335014D+01 0.111749D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.131805D+01 0.335014D+01 0.111749D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.362862D+02 0.537706D+01 0.598279D+01 aniso 0.409840D+01 0.607320D+00 0.675735D+00 xx 0.378445D+02 0.560797D+01 0.623971D+01 yx 0.939174D+00 0.139171D+00 0.154849D+00 yy 0.357975D+02 0.530465D+01 0.590222D+01 zx 0.902152D+00 0.133685D+00 0.148745D+00 zy 0.141335D+01 0.209437D+00 0.233030D+00 zz 0.352166D+02 0.521856D+01 0.580644D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\30-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H6O2 1,2-ethanediol aGg\\0,1\C,0.0478855731,-0.00581199 07,0.0350194428\C,-0.0161723023,-0.0323438234,1.5494731889\O,1.2859352 128,0.1769924618,2.0813259211\H,1.2484610923,0.1164603416,3.0410537978 \H,-0.7074024455,0.7565246014,1.877328822\H,-0.4259632316,-0.996371910 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KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 5 minutes 52.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.6 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:24:50 2026.