Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/373223/Gau-1149805.inp" -scrdir="/scratch/webmo-1704971/373223/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1149806. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Apr-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 ethylene glycol ---------------------- 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 1.51571 B2 1.42669 B3 0.96189 B4 1.09576 B5 1.09576 B6 1.42669 B7 0.96189 B8 1.09576 B9 1.09576 A1 107.04977 A2 108.95129 A3 109.32916 A4 109.32916 A5 107.04977 A6 108.95129 A7 109.32916 A8 109.32916 D1 180. D2 120.74805 D3 -120.74805 D4 10. D5 0. D6 -110.74805 D7 130.74805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 estimate D2E/DX2 ! ! R2 R(1,7) 1.4267 estimate D2E/DX2 ! ! R3 R(1,9) 1.0958 estimate D2E/DX2 ! ! R4 R(1,10) 1.0958 estimate D2E/DX2 ! ! R5 R(2,3) 1.4267 estimate D2E/DX2 ! ! R6 R(2,5) 1.0958 estimate D2E/DX2 ! ! R7 R(2,6) 1.0958 estimate D2E/DX2 ! ! R8 R(3,4) 0.9619 estimate D2E/DX2 ! ! R9 R(7,8) 0.9619 estimate D2E/DX2 ! ! A1 A(2,1,7) 107.0498 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.3292 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.3292 estimate D2E/DX2 ! ! A4 A(7,1,9) 111.358 estimate D2E/DX2 ! ! A5 A(7,1,10) 111.358 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.3837 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.0498 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.3292 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.3292 estimate D2E/DX2 ! ! A10 A(3,2,5) 111.358 estimate D2E/DX2 ! ! A11 A(3,2,6) 111.358 estimate D2E/DX2 ! ! A12 A(5,2,6) 108.3837 estimate D2E/DX2 ! ! A13 A(2,3,4) 108.9513 estimate D2E/DX2 ! ! A14 A(1,7,8) 108.9513 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 10.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 130.748 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -110.748 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -110.748 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 10.0 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 128.5039 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 130.748 estimate D2E/DX2 ! ! D8 D(10,1,2,5) -108.5039 estimate D2E/DX2 ! ! D9 D(10,1,2,6) 10.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 119.4503 estimate D2E/DX2 ! ! D12 D(10,1,7,8) -119.4503 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 60.5497 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -60.5497 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 1.515711 3 8 0 1.363986 0.000000 1.934019 4 1 0 1.395903 0.000000 2.895379 5 1 0 -0.528645 0.888642 1.878402 6 1 0 -0.528645 -0.888642 1.878402 7 8 0 1.343264 -0.236854 -0.418308 8 1 0 1.900073 -0.335034 0.359867 9 1 0 -0.366303 0.966940 -0.362692 10 1 0 -0.674925 -0.783343 -0.362692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515711 0.000000 3 O 2.366619 1.426688 0.000000 4 H 3.214306 1.962659 0.961890 0.000000 5 H 2.144189 1.095763 2.091609 2.351130 0.000000 6 H 2.144189 1.095763 2.091609 2.351130 1.777284 7 O 1.426688 2.366619 2.364312 3.322558 3.169489 8 H 1.962659 2.249111 1.696347 2.606772 3.114805 9 H 1.095763 2.144189 3.033768 3.828233 2.248330 10 H 1.095763 2.144189 3.169489 3.939160 2.799899 6 7 8 9 10 6 H 0.000000 7 O 3.033768 0.000000 8 H 2.917380 0.961890 0.000000 9 H 2.914111 2.091609 2.711768 0.000000 10 H 2.248330 2.091609 2.711768 1.777284 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 -0.843983 0.628806 -0.048027 2 6 0 0.665993 0.713120 0.053174 3 8 0 1.167310 -0.618418 -0.052309 4 1 0 2.127013 -0.596643 0.008757 5 1 0 1.048626 1.348653 -0.753291 6 1 0 0.940429 1.168114 1.011486 7 8 0 -1.191822 -0.752747 0.027845 8 1 0 -0.388036 -1.272496 0.122829 9 1 0 -1.169154 1.070692 -0.996550 10 1 0 -1.294848 1.199441 0.771602 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6575985 7.0679667 4.9626218 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 136.3490572716 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= 9.52D-05 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) = -230.324509749 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0032 ********************************************************************** 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 -- -19.15344 -19.09963 -10.23088 -10.21574 -1.06303 Alpha occ. eigenvalues -- -0.99872 -0.75240 -0.62829 -0.54942 -0.50051 Alpha occ. eigenvalues -- -0.49670 -0.42222 -0.40660 -0.37855 -0.32515 Alpha occ. eigenvalues -- -0.31276 -0.26010 Alpha virt. eigenvalues -- -0.01440 0.01127 0.03201 0.03533 0.06158 Alpha virt. eigenvalues -- 0.07589 0.07811 0.12032 0.12926 0.13896 Alpha virt. eigenvalues -- 0.15171 0.15231 0.18929 0.20514 0.21236 Alpha virt. eigenvalues -- 0.21974 0.22769 0.24304 0.26425 0.26492 Alpha virt. eigenvalues -- 0.27805 0.29580 0.31009 0.32998 0.38517 Alpha virt. eigenvalues -- 0.41493 0.42506 0.47290 0.49892 0.52338 Alpha virt. eigenvalues -- 0.53587 0.57300 0.58009 0.59670 0.61200 Alpha virt. eigenvalues -- 0.62796 0.65563 0.67171 0.75153 0.78992 Alpha virt. eigenvalues -- 0.91182 0.94476 0.95844 0.98560 1.01030 Alpha virt. eigenvalues -- 1.03827 1.07101 1.09874 1.11155 1.15024 Alpha virt. eigenvalues -- 1.20797 1.22311 1.24939 1.28186 1.31061 Alpha virt. eigenvalues -- 1.37823 1.40155 1.45984 1.50893 1.51563 Alpha virt. eigenvalues -- 1.54906 1.58140 1.66381 1.71257 1.73295 Alpha virt. eigenvalues -- 1.85445 1.85935 1.88182 1.91994 2.00724 Alpha virt. eigenvalues -- 2.03777 2.07884 2.12524 2.18438 2.21278 Alpha virt. eigenvalues -- 2.21825 2.22953 2.30714 2.34172 2.37631 Alpha virt. eigenvalues -- 2.40438 2.45886 2.58642 2.60582 2.64973 Alpha virt. eigenvalues -- 2.67221 2.77899 2.82514 2.87631 2.96487 Alpha virt. eigenvalues -- 3.03083 3.09133 3.15889 3.27181 3.32592 Alpha virt. eigenvalues -- 3.35094 3.41162 3.49501 3.53965 3.58615 Alpha virt. eigenvalues -- 3.67906 3.69094 3.83606 3.89372 4.11194 Alpha virt. eigenvalues -- 4.35775 4.48744 4.95957 5.06301 5.35939 Alpha virt. eigenvalues -- 5.45303 5.76001 5.88401 6.86770 6.89309 Alpha virt. eigenvalues -- 6.97096 6.99957 7.02777 7.07847 7.11628 Alpha virt. eigenvalues -- 7.17608 7.34874 7.41588 23.90897 23.95246 Alpha virt. eigenvalues -- 49.91640 49.98806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786081 0.281783 -0.079654 0.010270 -0.061117 -0.063782 2 C 0.281783 4.848761 0.182309 -0.004322 0.445373 0.450522 3 O -0.079654 0.182309 8.235328 0.226567 -0.041783 -0.046110 4 H 0.010270 -0.004322 0.226567 0.501739 -0.002439 -0.005472 5 H -0.061117 0.445373 -0.041783 -0.002439 0.624869 -0.060508 6 H -0.063782 0.450522 -0.046110 -0.005472 -0.060508 0.629099 7 O 0.239480 -0.031176 -0.024205 0.002847 0.005982 0.002283 8 H -0.004667 -0.010277 -0.005086 0.000278 -0.001938 0.000419 9 H 0.425377 -0.043355 -0.000737 -0.000677 -0.015709 0.009262 10 H 0.444972 -0.062178 0.008802 0.000869 0.007178 -0.016397 7 8 9 10 1 C 0.239480 -0.004667 0.425377 0.444972 2 C -0.031176 -0.010277 -0.043355 -0.062178 3 O -0.024205 -0.005086 -0.000737 0.008802 4 H 0.002847 0.000278 -0.000677 0.000869 5 H 0.005982 -0.001938 -0.015709 0.007178 6 H 0.002283 0.000419 0.009262 -0.016397 7 O 8.079258 0.303545 -0.048815 -0.058385 8 H 0.303545 0.407140 0.005266 0.001209 9 H -0.048815 0.005266 0.643606 -0.067681 10 H -0.058385 0.001209 -0.067681 0.647866 Mulliken charges: 1 1 C 0.021256 2 C -0.057442 3 O -0.455433 4 H 0.270339 5 H 0.100091 6 H 0.100683 7 O -0.470813 8 H 0.304112 9 H 0.093462 10 H 0.093745 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.208463 2 C 0.143332 3 O -0.185094 7 O -0.166702 Electronic spatial extent (au): = 280.0229 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0674 Y= 1.9600 Z= 0.2472 Tot= 3.6485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0551 YY= -24.6595 ZZ= -25.7333 XY= -2.6487 XZ= 0.3142 YZ= -0.3723 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7609 YY= 0.1565 ZZ= -0.9174 XY= -2.6487 XZ= 0.3142 YZ= -0.3723 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.0683 YYY= -6.5583 ZZZ= 0.0455 XYY= 1.9570 XXY= 0.4144 XXZ= 0.0881 XZZ= 0.5779 YZZ= 0.5067 YYZ= 0.4145 XYZ= -0.3026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -166.0803 YYYY= -113.4395 ZZZZ= -39.6275 XXXY= -16.5938 XXXZ= 0.3656 YYYX= -1.5327 YYYZ= -0.9559 ZZZX= 0.3523 ZZZY= -0.1379 XXYY= -53.9564 XXZZ= -39.5721 YYZZ= -25.9787 XXYZ= -0.1425 YYXZ= -0.6326 ZZXY= -0.6307 N-N= 1.363490572716D+02 E-N=-8.137043602205D+02 KE= 2.295813597382D+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 0.017285828 -0.000967452 -0.002374585 2 6 -0.013812324 0.000211124 0.012251793 3 8 -0.004252075 0.003774641 0.019515510 4 1 0.001427591 -0.000807323 0.000664587 5 1 0.002279630 -0.001330940 0.003860321 6 1 0.003513069 0.000258610 0.004392935 7 8 -0.014027966 -0.001763555 -0.032351081 8 1 -0.000244852 0.001099901 0.002540422 9 1 0.004590588 -0.001387479 -0.004818949 10 1 0.003240510 0.000912474 -0.003680953 ------------------------------------------------------------------- Cartesian Forces: Max 0.032351081 RMS 0.009021291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055965879 RMS 0.014394477 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 --- 0.00558 0.01339 0.01339 0.05543 0.05543 Eigenvalues --- 0.06131 0.06131 0.10890 0.10890 0.13539 Eigenvalues --- 0.13539 0.16000 0.16000 0.21985 0.21985 Eigenvalues --- 0.30783 0.34155 0.34155 0.34155 0.34155 Eigenvalues --- 0.41469 0.41469 0.55069 0.55069 RFO step: Lambda=-3.17795683D-02 EMin= 5.58127518D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.892 Iteration 1 RMS(Cart)= 0.17914304 RMS(Int)= 0.01025716 Iteration 2 RMS(Cart)= 0.01224603 RMS(Int)= 0.00211150 Iteration 3 RMS(Cart)= 0.00013636 RMS(Int)= 0.00211082 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00211082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86428 0.04069 0.00000 0.10688 0.10688 2.97116 R2 2.69605 -0.00459 0.00000 -0.00917 -0.00917 2.68688 R3 2.07069 -0.00116 0.00000 -0.00278 -0.00278 2.06791 R4 2.07069 -0.00143 0.00000 -0.00342 -0.00342 2.06727 R5 2.69605 0.00322 0.00000 0.00643 0.00643 2.70248 R6 2.07069 -0.00090 0.00000 -0.00216 -0.00216 2.06854 R7 2.07069 -0.00045 0.00000 -0.00108 -0.00108 2.06962 R8 1.81771 0.00071 0.00000 0.00109 0.00109 1.81880 R9 1.81771 0.00180 0.00000 0.00276 0.00276 1.82047 A1 1.86837 0.05597 0.00000 0.20843 0.20684 2.07521 A2 1.90815 -0.00768 0.00000 -0.00445 -0.00504 1.90311 A3 1.90815 -0.01035 0.00000 -0.02458 -0.02291 1.88525 A4 1.94356 -0.02029 0.00000 -0.07038 -0.07605 1.86751 A5 1.94356 -0.02119 0.00000 -0.08434 -0.08695 1.85662 A6 1.89165 0.00375 0.00000 -0.02211 -0.02562 1.86603 A7 1.86837 0.03302 0.00000 0.12318 0.12248 1.99085 A8 1.90815 -0.00399 0.00000 -0.00198 -0.00111 1.90704 A9 1.90815 -0.00369 0.00000 0.00354 0.00359 1.91175 A10 1.94356 -0.01405 0.00000 -0.06002 -0.06171 1.88186 A11 1.94356 -0.01247 0.00000 -0.04553 -0.04810 1.89546 A12 1.89165 0.00143 0.00000 -0.01692 -0.01846 1.87319 A13 1.90156 0.00255 0.00000 0.01189 0.01189 1.91344 A14 1.90156 -0.00335 0.00000 -0.01558 -0.01558 1.88598 D1 0.17453 0.00274 0.00000 0.04474 0.04560 0.22014 D2 2.28198 0.00311 0.00000 0.04427 0.04553 2.32751 D3 -1.93292 0.00031 0.00000 0.02467 0.02463 -1.90829 D4 -1.93292 -0.00159 0.00000 0.00869 0.00727 -1.92565 D5 0.17453 -0.00122 0.00000 0.00823 0.00720 0.18173 D6 2.24282 -0.00402 0.00000 -0.01137 -0.01370 2.22912 D7 2.28198 0.00449 0.00000 0.05263 0.05370 2.33568 D8 -1.89375 0.00486 0.00000 0.05216 0.05363 -1.84012 D9 0.17453 0.00206 0.00000 0.03256 0.03273 0.20726 D10 0.00000 -0.00185 0.00000 -0.02263 -0.02292 -0.02292 D11 2.08480 0.01200 0.00000 0.06132 0.05559 2.14039 D12 -2.08480 -0.01194 0.00000 -0.07409 -0.06806 -2.15286 D13 3.14159 0.00004 0.00000 0.00414 0.00382 -3.13778 D14 1.05679 -0.00760 0.00000 -0.03571 -0.03274 1.02405 D15 -1.05679 0.00895 0.00000 0.05901 0.05637 -1.00042 Item Value Threshold Converged? Maximum Force 0.055966 0.000450 NO RMS Force 0.014394 0.000300 NO Maximum Displacement 0.681284 0.001800 NO RMS Displacement 0.183891 0.001200 NO Predicted change in Energy=-1.743714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054630 -0.006136 -0.004281 2 6 0 0.028652 0.001880 1.567755 3 8 0 1.324317 0.032469 2.172298 4 1 0 1.234141 0.032329 3.130531 5 1 0 -0.524069 0.880440 1.915360 6 1 0 -0.504944 -0.883391 1.929720 7 8 0 1.285995 -0.255692 -0.669924 8 1 0 1.969252 -0.370916 -0.000653 9 1 0 -0.319183 0.954190 -0.372400 10 1 0 -0.644084 -0.773464 -0.350318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572271 0.000000 3 O 2.520138 1.430090 0.000000 4 H 3.349593 1.973930 0.962466 0.000000 5 H 2.192244 1.094622 2.049781 2.299398 0.000000 6 H 2.196147 1.095194 2.060059 2.303238 1.763994 7 O 1.421836 2.579625 2.857050 3.811707 3.354225 8 H 1.949066 2.522858 2.302255 3.241498 3.384324 9 H 1.094291 2.189083 3.166410 3.941214 2.298100 10 H 1.093954 2.175485 3.299655 4.036501 2.807686 6 7 8 9 10 6 H 0.000000 7 O 3.218636 0.000000 8 H 3.179720 0.963349 0.000000 9 H 2.951435 2.031977 2.670401 0.000000 10 H 2.286923 2.023719 2.667178 1.758078 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 -0.813951 0.614587 -0.053311 2 6 0 0.754227 0.636310 0.057957 3 8 0 1.364644 -0.652227 -0.052592 4 1 0 2.319850 -0.565478 0.027396 5 1 0 1.163810 1.270199 -0.734901 6 1 0 1.047333 1.080791 1.015023 7 8 0 -1.491258 -0.633038 0.026101 8 1 0 -0.829605 -1.326316 0.124202 9 1 0 -1.111318 1.080536 -0.997736 10 1 0 -1.218811 1.237013 0.750063 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1326724 5.3348489 4.1582444 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 130.6471656241 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= 1.04D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999503 0.000077 0.003256 0.031339 Ang= 3.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.326477305 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0039 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 -0.003221401 0.002861267 0.001594672 2 6 -0.002827554 -0.001740460 0.003164268 3 8 0.006764313 -0.000039032 -0.013631274 4 1 -0.001527414 -0.000507417 -0.001706560 5 1 -0.002994730 0.000054604 -0.004213395 6 1 -0.000071969 -0.000990384 -0.002334707 7 8 0.003148523 -0.001650623 0.010977830 8 1 0.002568831 0.000543828 0.001499592 9 1 0.000500345 0.000743169 0.002007204 10 1 -0.002338945 0.000725049 0.002642371 ------------------------------------------------------------------- Cartesian Forces: Max 0.013631274 RMS 0.003968547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025971521 RMS 0.007595266 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= -1.97D-03 DEPred=-1.74D-02 R= 1.13D-01 Trust test= 1.13D-01 RLast= 3.39D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.01338 0.01339 0.04274 0.04762 Eigenvalues --- 0.05920 0.06053 0.11964 0.12574 0.14079 Eigenvalues --- 0.14385 0.15995 0.16020 0.21725 0.28451 Eigenvalues --- 0.34151 0.34154 0.34155 0.34155 0.41325 Eigenvalues --- 0.41439 0.44352 0.55063 0.55159 RFO step: Lambda=-1.97647443D-03 EMin= 5.61206819D-03 Quartic linear search produced a step of -0.51514. Iteration 1 RMS(Cart)= 0.11963054 RMS(Int)= 0.00593742 Iteration 2 RMS(Cart)= 0.00644050 RMS(Int)= 0.00051988 Iteration 3 RMS(Cart)= 0.00002592 RMS(Int)= 0.00051953 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97116 -0.01872 -0.05506 0.01825 -0.03681 2.93435 R2 2.68688 -0.00070 0.00472 -0.00528 -0.00056 2.68632 R3 2.06791 -0.00019 0.00143 -0.00156 -0.00013 2.06778 R4 2.06727 0.00015 0.00176 -0.00137 0.00039 2.06767 R5 2.70248 -0.00175 -0.00331 0.00109 -0.00222 2.70026 R6 2.06854 0.00022 0.00111 -0.00069 0.00042 2.06896 R7 2.06962 0.00006 0.00055 -0.00041 0.00015 2.06976 R8 1.81880 -0.00156 -0.00056 -0.00081 -0.00137 1.81743 R9 1.82047 0.00280 -0.00142 0.00389 0.00247 1.82294 A1 2.07521 -0.02355 -0.10655 0.01732 -0.08944 1.98577 A2 1.90311 0.00449 0.00260 -0.00973 -0.00764 1.89547 A3 1.88525 0.00274 0.01180 -0.01094 0.00032 1.88557 A4 1.86751 0.00891 0.03918 -0.01733 0.02282 1.89033 A5 1.85662 0.01019 0.04479 -0.00311 0.04227 1.89888 A6 1.86603 -0.00098 0.01320 0.02640 0.04080 1.90683 A7 1.99085 -0.02597 -0.06309 -0.01792 -0.08133 1.90952 A8 1.90704 0.00203 0.00057 -0.00725 -0.00672 1.90032 A9 1.91175 0.00431 -0.00185 -0.00549 -0.00769 1.90406 A10 1.88186 0.01198 0.03179 0.01325 0.04493 1.92679 A11 1.89546 0.00985 0.02478 -0.00098 0.02347 1.91894 A12 1.87319 -0.00081 0.00951 0.02113 0.03076 1.90395 A13 1.91344 -0.00308 -0.00612 -0.00571 -0.01183 1.90161 A14 1.88598 0.00107 0.00803 -0.00141 0.00661 1.89259 D1 0.22014 -0.00037 -0.02349 -0.15315 -0.17676 0.04338 D2 2.32751 -0.00096 -0.02345 -0.15344 -0.17698 2.15054 D3 -1.90829 0.00172 -0.01269 -0.13529 -0.14819 -2.05648 D4 -1.92565 0.00152 -0.00375 -0.13403 -0.13749 -2.06314 D5 0.18173 0.00093 -0.00371 -0.13432 -0.13771 0.04402 D6 2.22912 0.00361 0.00706 -0.11617 -0.10893 2.12019 D7 2.33568 -0.00118 -0.02766 -0.15418 -0.18195 2.15373 D8 -1.84012 -0.00177 -0.02763 -0.15448 -0.18217 -2.02230 D9 0.20726 0.00092 -0.01686 -0.13633 -0.15339 0.05387 D10 -0.02292 -0.00076 0.01181 0.01707 0.02867 0.00574 D11 2.14039 -0.00432 -0.02864 0.00154 -0.02525 2.11514 D12 -2.15286 0.00338 0.03506 0.02229 0.05572 -2.09714 D13 -3.13778 -0.00001 -0.00197 -0.01309 -0.01529 3.13012 D14 1.02405 0.00568 0.01687 -0.00174 0.01509 1.03914 D15 -1.00042 -0.00487 -0.02904 -0.03314 -0.06191 -1.06233 Item Value Threshold Converged? Maximum Force 0.025972 0.000450 NO RMS Force 0.007595 0.000300 NO Maximum Displacement 0.329779 0.001800 NO RMS Displacement 0.121036 0.001200 NO Predicted change in Energy=-1.452900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023376 -0.024514 -0.000948 2 6 0 0.001760 0.017636 1.551123 3 8 0 1.338492 -0.075880 2.047308 4 1 0 1.318371 -0.038776 3.008125 5 1 0 -0.460171 0.956404 1.873648 6 1 0 -0.594821 -0.821781 1.924069 7 8 0 1.322321 -0.198896 -0.551503 8 1 0 1.954929 -0.263849 0.173858 9 1 0 -0.387864 0.915407 -0.381417 10 1 0 -0.611685 -0.854043 -0.326174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552793 0.000000 3 O 2.434650 1.428915 0.000000 4 H 3.275932 1.964561 0.961743 0.000000 5 H 2.170283 1.094846 2.081095 2.332516 0.000000 6 H 2.173360 1.095272 2.075875 2.334219 1.783989 7 O 1.421541 2.492348 2.601771 3.563229 3.223872 8 H 1.954159 2.406441 1.981197 2.913577 3.195467 9 H 1.094224 2.166220 3.140328 3.912888 2.256596 10 H 1.094163 2.158792 3.168934 3.937934 2.853049 6 7 8 9 10 6 H 0.000000 7 O 3.192472 0.000000 8 H 3.142571 0.964656 0.000000 9 H 2.894118 2.048251 2.680980 0.000000 10 H 2.250537 2.054354 2.680647 1.784405 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 -0.817007 0.636697 -0.011616 2 6 0 0.735080 0.676735 0.012660 3 8 0 1.244906 -0.657920 -0.011191 4 1 0 2.206084 -0.625295 -0.006413 5 1 0 1.088748 1.235943 -0.859632 6 1 0 1.066125 1.186956 0.923541 7 8 0 -1.356731 -0.678285 0.005653 8 1 0 -0.626180 -1.307559 0.035146 9 1 0 -1.164985 1.139178 -0.919224 10 1 0 -1.183629 1.179827 0.864620 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2303875 6.1377825 4.5358048 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 133.2507345023 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= 1.02D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999967 0.001256 -0.004256 -0.006762 Ang= 0.93 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) = -230.330049025 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.005276352 0.000079040 0.002656925 2 6 -0.002227684 -0.000603659 -0.000852666 3 8 -0.000638790 0.000881030 -0.001190377 4 1 0.000879147 -0.000248113 -0.000071895 5 1 0.000299411 -0.001172418 0.002075837 6 1 0.000379391 0.001359186 0.001630723 7 8 -0.003004568 -0.000638859 -0.001603350 8 1 -0.000150044 0.000319257 0.002188485 9 1 -0.000689697 -0.001875755 -0.001971124 10 1 -0.000123519 0.001900291 -0.002862558 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276352 RMS 0.001745895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005019168 RMS 0.001728250 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.57D-03 DEPred=-1.45D-04 R= 2.46D+01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 5.0454D-01 1.5201D+00 Trust test= 2.46D+01 RLast= 5.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.01322 0.01339 0.04858 0.05324 Eigenvalues --- 0.05902 0.06089 0.11397 0.12738 0.13797 Eigenvalues --- 0.14143 0.15982 0.16296 0.21447 0.25482 Eigenvalues --- 0.34105 0.34152 0.34155 0.34155 0.37422 Eigenvalues --- 0.41448 0.41690 0.55020 0.55129 RFO step: Lambda=-6.89180135D-04 EMin= 2.51893713D-03 Quartic linear search produced a step of -0.01028. Iteration 1 RMS(Cart)= 0.02799134 RMS(Int)= 0.00042583 Iteration 2 RMS(Cart)= 0.00047549 RMS(Int)= 0.00009341 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93435 0.00162 0.00038 0.00433 0.00471 2.93907 R2 2.68632 -0.00307 0.00001 -0.00698 -0.00697 2.67935 R3 2.06778 -0.00067 0.00000 -0.00184 -0.00184 2.06594 R4 2.06767 -0.00052 -0.00000 -0.00142 -0.00142 2.06624 R5 2.70026 -0.00025 0.00002 -0.00063 -0.00061 2.69965 R6 2.06896 -0.00052 -0.00000 -0.00143 -0.00144 2.06752 R7 2.06976 -0.00069 -0.00000 -0.00192 -0.00192 2.06785 R8 1.81743 -0.00010 0.00001 -0.00020 -0.00018 1.81725 R9 1.82294 0.00152 -0.00003 0.00263 0.00261 1.82554 A1 1.98577 -0.00242 0.00092 -0.00783 -0.00687 1.97890 A2 1.89547 0.00241 0.00008 0.01829 0.01833 1.91379 A3 1.88557 0.00315 -0.00000 0.02082 0.02077 1.90634 A4 1.89033 0.00008 -0.00023 0.00000 -0.00022 1.89011 A5 1.89888 -0.00078 -0.00043 -0.00896 -0.00936 1.88952 A6 1.90683 -0.00253 -0.00042 -0.02352 -0.02412 1.88271 A7 1.90952 -0.00502 0.00084 -0.02198 -0.02104 1.88848 A8 1.90032 0.00324 0.00007 0.02026 0.02018 1.92050 A9 1.90406 0.00277 0.00008 0.01940 0.01938 1.92344 A10 1.92679 0.00014 -0.00046 -0.00784 -0.00817 1.91862 A11 1.91894 0.00086 -0.00024 0.00044 0.00034 1.91928 A12 1.90395 -0.00192 -0.00032 -0.00967 -0.01028 1.89367 A13 1.90161 0.00163 0.00012 0.00957 0.00969 1.91131 A14 1.89259 -0.00289 -0.00007 -0.01713 -0.01720 1.87539 D1 0.04338 0.00054 0.00182 0.03860 0.04043 0.08380 D2 2.15054 -0.00035 0.00182 0.02809 0.02979 2.18032 D3 -2.05648 0.00084 0.00152 0.03956 0.04121 -2.01527 D4 -2.06314 0.00030 0.00141 0.03067 0.03214 -2.03100 D5 0.04402 -0.00059 0.00142 0.02017 0.02150 0.06552 D6 2.12019 0.00060 0.00112 0.03163 0.03292 2.15311 D7 2.15373 0.00022 0.00187 0.03695 0.03878 2.19251 D8 -2.02230 -0.00067 0.00187 0.02644 0.02814 -1.99416 D9 0.05387 0.00052 0.00158 0.03791 0.03956 0.09343 D10 0.00574 -0.00004 -0.00029 -0.01316 -0.01344 -0.00770 D11 2.11514 0.00151 0.00026 0.00501 0.00523 2.12037 D12 -2.09714 -0.00191 -0.00057 -0.02818 -0.02872 -2.12586 D13 3.13012 0.00013 0.00016 0.00679 0.00700 3.13712 D14 1.03914 -0.00079 -0.00016 0.00051 0.00028 1.03942 D15 -1.06233 0.00095 0.00064 0.01727 0.01793 -1.04440 Item Value Threshold Converged? Maximum Force 0.005019 0.000450 NO RMS Force 0.001728 0.000300 NO Maximum Displacement 0.066691 0.001800 NO RMS Displacement 0.027914 0.001200 NO Predicted change in Energy=-3.551121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023551 -0.019828 -0.002296 2 6 0 -0.006971 0.014146 1.552320 3 8 0 1.338917 -0.052719 2.026647 4 1 0 1.342190 -0.028909 2.987993 5 1 0 -0.478645 0.938887 1.897866 6 1 0 -0.581517 -0.833679 1.937660 7 8 0 1.322890 -0.214065 -0.535487 8 1 0 1.934833 -0.279386 0.209150 9 1 0 -0.373195 0.918718 -0.398429 10 1 0 -0.617347 -0.831456 -0.357335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555287 0.000000 3 O 2.418239 1.428591 0.000000 4 H 3.268137 1.970596 0.961647 0.000000 5 H 2.186768 1.094087 2.074464 2.332477 0.000000 6 H 2.189039 1.094257 2.075063 2.334845 1.775995 7 O 1.417851 2.485870 2.567259 3.528395 3.239759 8 H 1.940381 2.379259 1.926081 2.852356 3.187606 9 H 1.093251 2.181236 3.123461 3.912595 2.298804 10 H 1.093409 2.175864 3.180687 3.959178 2.870416 6 7 8 9 10 6 H 0.000000 7 O 3.182318 0.000000 8 H 3.102742 0.966036 0.000000 9 H 2.927731 2.044183 2.670505 0.000000 10 H 2.295276 2.043877 2.671949 1.767599 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 -0.817086 0.635747 -0.022345 2 6 0 0.736761 0.683869 0.024131 3 8 0 1.226346 -0.657414 -0.022140 4 1 0 2.187667 -0.649402 0.001574 5 1 0 1.119960 1.250396 -0.829820 6 1 0 1.072396 1.172635 0.943834 7 8 0 -1.340565 -0.681465 0.012660 8 1 0 -0.591356 -1.290003 0.052568 9 1 0 -1.172890 1.122321 -0.934401 10 1 0 -1.220076 1.187393 0.831369 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1891063 6.2404120 4.5854256 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 133.6324006507 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= 1.04D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 0.000813 -0.000358 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.330425864 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 0.001330252 0.000037760 0.000519367 2 6 -0.000988698 -0.000165966 -0.001322343 3 8 0.000572794 0.000711518 0.000995503 4 1 0.000328751 -0.000350164 -0.000073809 5 1 -0.000444155 -0.000241789 -0.000091019 6 1 0.000258543 -0.000099602 0.000135915 7 8 -0.000398396 -0.001069923 -0.000338968 8 1 0.000852539 0.000417113 0.000217301 9 1 -0.000401536 0.000425893 0.000045828 10 1 -0.001110094 0.000335161 -0.000087775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001330252 RMS 0.000613151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001140209 RMS 0.000432318 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.77D-04 DEPred=-3.55D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7257D-01 Trust test= 1.06D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.01291 0.01339 0.04800 0.05388 Eigenvalues --- 0.05730 0.05916 0.11489 0.12939 0.13789 Eigenvalues --- 0.14417 0.15841 0.17406 0.21644 0.28249 Eigenvalues --- 0.33393 0.34152 0.34155 0.34175 0.34835 Eigenvalues --- 0.41087 0.43240 0.54806 0.55114 RFO step: Lambda=-5.73858698D-04 EMin= 1.09833763D-03 Quartic linear search produced a step of 0.09168. Iteration 1 RMS(Cart)= 0.09070744 RMS(Int)= 0.00418042 Iteration 2 RMS(Cart)= 0.00484579 RMS(Int)= 0.00004497 Iteration 3 RMS(Cart)= 0.00001528 RMS(Int)= 0.00004427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93907 -0.00035 0.00043 -0.01046 -0.01003 2.92904 R2 2.67935 0.00055 -0.00064 0.00223 0.00159 2.68094 R3 2.06594 0.00050 -0.00017 0.00168 0.00151 2.06745 R4 2.06624 0.00043 -0.00013 0.00153 0.00140 2.06765 R5 2.69965 0.00114 -0.00006 0.00168 0.00163 2.70127 R6 2.06752 -0.00004 -0.00013 -0.00010 -0.00023 2.06729 R7 2.06785 -0.00001 -0.00018 -0.00029 -0.00046 2.06738 R8 1.81725 -0.00008 -0.00002 0.00012 0.00010 1.81735 R9 1.82554 0.00068 0.00024 -0.00007 0.00017 1.82571 A1 1.97890 0.00072 -0.00063 -0.00114 -0.00185 1.97705 A2 1.91379 -0.00032 0.00168 0.01297 0.01457 1.92836 A3 1.90634 -0.00048 0.00190 0.00758 0.00950 1.91584 A4 1.89011 0.00014 -0.00002 0.01391 0.01377 1.90388 A5 1.88952 0.00008 -0.00086 -0.00126 -0.00211 1.88741 A6 1.88271 -0.00017 -0.00221 -0.03425 -0.03643 1.84628 A7 1.88848 0.00067 -0.00193 0.00841 0.00643 1.89492 A8 1.92050 -0.00018 0.00185 0.00893 0.01078 1.93128 A9 1.92344 -0.00011 0.00178 0.01101 0.01272 1.93616 A10 1.91862 -0.00017 -0.00075 -0.01011 -0.01089 1.90773 A11 1.91928 -0.00020 0.00003 0.00175 0.00166 1.92094 A12 1.89367 -0.00001 -0.00094 -0.01986 -0.02088 1.87279 A13 1.91131 0.00064 0.00089 0.00904 0.00993 1.92123 A14 1.87539 0.00084 -0.00158 0.00073 -0.00085 1.87454 D1 0.08380 0.00035 0.00371 0.19372 0.19747 0.28128 D2 2.18032 0.00045 0.00273 0.19184 0.19460 2.37492 D3 -2.01527 0.00025 0.00378 0.17982 0.18361 -1.83166 D4 -2.03100 -0.00009 0.00295 0.16729 0.17022 -1.86078 D5 0.06552 0.00001 0.00197 0.16541 0.16734 0.23287 D6 2.15311 -0.00019 0.00302 0.15339 0.15636 2.30947 D7 2.19251 0.00058 0.00355 0.19675 0.20033 2.39283 D8 -1.99416 0.00068 0.00258 0.19487 0.19745 -1.79671 D9 0.09343 0.00048 0.00363 0.18285 0.18646 0.27989 D10 -0.00770 -0.00039 -0.00123 -0.05028 -0.05154 -0.05924 D11 2.12037 -0.00022 0.00048 -0.02457 -0.02405 2.09632 D12 -2.12586 -0.00030 -0.00263 -0.05826 -0.06090 -2.18676 D13 3.13712 0.00017 0.00064 0.02971 0.03033 -3.11574 D14 1.03942 0.00007 0.00003 0.01968 0.01977 1.05919 D15 -1.04440 0.00032 0.00164 0.04934 0.05094 -0.99346 Item Value Threshold Converged? Maximum Force 0.001140 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.223869 0.001800 NO RMS Displacement 0.090688 0.001200 NO Predicted change in Energy=-3.795193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030604 0.002743 -0.001489 2 6 0 -0.002720 -0.003879 1.548118 3 8 0 1.340304 0.065747 2.032649 4 1 0 1.346238 0.039667 2.993977 5 1 0 -0.568257 0.853119 1.925582 6 1 0 -0.491182 -0.907445 1.924724 7 8 0 1.311757 -0.289974 -0.535956 8 1 0 1.921032 -0.382399 0.208112 9 1 0 -0.305676 0.969585 -0.387591 10 1 0 -0.677395 -0.735455 -0.390037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549979 0.000000 3 O 2.420125 1.429452 0.000000 4 H 3.271861 1.977901 0.961700 0.000000 5 H 2.189834 1.093963 2.067371 2.338475 0.000000 6 H 2.193399 1.094011 2.076799 2.327324 1.762250 7 O 1.418694 2.480537 2.593276 3.545458 3.301557 8 H 1.940615 2.374808 1.966473 2.875686 3.266920 9 H 1.094048 2.187780 3.063289 3.876670 2.330940 10 H 1.094151 2.178722 3.253066 4.018389 2.810261 6 7 8 9 10 6 H 0.000000 7 O 3.112363 0.000000 8 H 3.006860 0.966123 0.000000 9 H 2.984033 2.055381 2.672255 0.000000 10 H 2.328598 2.043642 2.689656 1.745091 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 -0.814317 0.628977 -0.072714 2 6 0 0.727487 0.677190 0.078785 3 8 0 1.241773 -0.647537 -0.075945 4 1 0 2.196788 -0.646261 0.037241 5 1 0 1.169743 1.327906 -0.681303 6 1 0 1.011866 1.078399 1.056036 7 8 0 -1.348501 -0.680071 0.044475 8 1 0 -0.604323 -1.287904 0.145130 9 1 0 -1.118140 1.054599 -1.033692 10 1 0 -1.281134 1.257128 0.691926 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2731390 6.1609170 4.5703391 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 133.4586803227 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= 1.05D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.001577 0.004451 -0.001133 Ang= -0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.331309258 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 -0.000587734 0.000745049 -0.001252953 2 6 -0.002460752 -0.000013788 0.002490730 3 8 0.002149936 0.001197783 -0.001976187 4 1 -0.000902875 -0.000823793 -0.000333635 5 1 -0.001506652 0.000639248 -0.002457626 6 1 0.001459543 -0.002114221 -0.001014460 7 8 -0.001365940 -0.002477736 0.000621430 8 1 0.000880896 0.001567974 0.000117394 9 1 0.003035732 0.002500166 0.001541790 10 1 -0.000702154 -0.001220682 0.002263517 ------------------------------------------------------------------- Cartesian Forces: Max 0.003035732 RMS 0.001625162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003258492 RMS 0.001383037 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 5 DE= -8.83D-04 DEPred=-3.80D-04 R= 2.33D+00 TightC=F SS= 1.41D+00 RLast= 5.65D-01 DXNew= 8.4853D-01 1.6961D+00 Trust test= 2.33D+00 RLast= 5.65D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02485 0.00440 0.01302 0.01481 0.04731 Eigenvalues --- 0.05306 0.05722 0.09812 0.11815 0.13615 Eigenvalues --- 0.13932 0.15356 0.16968 0.21358 0.23152 Eigenvalues --- 0.29549 0.34087 0.34155 0.34158 0.34386 Eigenvalues --- 0.40794 0.42308 0.54635 0.55095 RFO step: Lambda=-2.65284177D-02 EMin=-2.48471405D-02 I= 1 Eig= -2.48D-02 Dot1= 3.99D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.99D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.68D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11513723 RMS(Int)= 0.00932911 Iteration 2 RMS(Cart)= 0.00900946 RMS(Int)= 0.00245069 Iteration 3 RMS(Cart)= 0.00005500 RMS(Int)= 0.00244982 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00244982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92904 -0.00326 0.00000 -0.05774 -0.05774 2.87129 R2 2.68094 -0.00053 0.00000 -0.02891 -0.02891 2.65204 R3 2.06745 0.00073 0.00000 0.00150 0.00150 2.06895 R4 2.06765 0.00047 0.00000 -0.00275 -0.00275 2.06490 R5 2.70127 0.00041 0.00000 -0.02070 -0.02070 2.68057 R6 2.06729 0.00043 0.00000 0.00975 0.00975 2.07705 R7 2.06738 0.00075 0.00000 0.01541 0.01541 2.08279 R8 1.81735 -0.00032 0.00000 -0.00099 -0.00099 1.81636 R9 1.82571 0.00050 0.00000 -0.00850 -0.00850 1.81721 A1 1.97705 0.00039 0.00000 -0.05820 -0.06209 1.91496 A2 1.92836 -0.00070 0.00000 -0.00237 -0.00422 1.92415 A3 1.91584 -0.00277 0.00000 -0.07816 -0.08035 1.83548 A4 1.90388 -0.00020 0.00000 -0.04390 -0.04615 1.85773 A5 1.88741 0.00103 0.00000 0.00426 -0.00139 1.88602 A6 1.84628 0.00244 0.00000 0.19625 0.19748 2.04376 A7 1.89492 -0.00249 0.00000 -0.10905 -0.11178 1.78314 A8 1.93128 -0.00164 0.00000 -0.06015 -0.05877 1.87251 A9 1.93616 -0.00047 0.00000 -0.03528 -0.03676 1.89940 A10 1.90773 0.00234 0.00000 0.08629 0.08065 1.98838 A11 1.92094 0.00098 0.00000 0.01443 0.00754 1.92849 A12 1.87279 0.00140 0.00000 0.10841 0.10591 1.97869 A13 1.92123 -0.00173 0.00000 -0.09278 -0.09278 1.82846 A14 1.87454 0.00053 0.00000 -0.04934 -0.04934 1.82520 D1 0.28128 0.00040 0.00000 0.07657 0.07540 0.35667 D2 2.37492 0.00071 0.00000 0.07759 0.07799 2.45291 D3 -1.83166 0.00110 0.00000 0.15144 0.14863 -1.68303 D4 -1.86078 0.00091 0.00000 0.17761 0.17692 -1.68385 D5 0.23287 0.00122 0.00000 0.17863 0.17952 0.41239 D6 2.30947 0.00160 0.00000 0.25248 0.25016 2.55963 D7 2.39283 -0.00000 0.00000 -0.01349 -0.01157 2.38127 D8 -1.79671 0.00031 0.00000 -0.01247 -0.00897 -1.80568 D9 0.27989 0.00069 0.00000 0.06138 0.06167 0.34156 D10 -0.05924 -0.00157 0.00000 -0.14285 -0.14405 -0.20329 D11 2.09632 -0.00236 0.00000 -0.21934 -0.21783 1.87849 D12 -2.18676 0.00096 0.00000 -0.00859 -0.00889 -2.19565 D13 -3.11574 0.00026 0.00000 0.04499 0.04254 -3.07320 D14 1.05919 0.00237 0.00000 0.13276 0.13748 1.19667 D15 -0.99346 -0.00130 0.00000 -0.05882 -0.06110 -1.05455 Item Value Threshold Converged? Maximum Force 0.003258 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.302557 0.001800 NO RMS Displacement 0.120980 0.001200 NO Predicted change in Energy=-8.355252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009866 0.019477 0.023174 2 6 0 -0.027015 -0.006824 1.541921 3 8 0 1.348069 0.091200 1.876090 4 1 0 1.373433 0.014555 2.833870 5 1 0 -0.627663 0.853594 1.868998 6 1 0 -0.435983 -0.975941 1.871058 7 8 0 1.289995 -0.340117 -0.425700 8 1 0 1.837487 -0.322163 0.364652 9 1 0 -0.172839 1.035069 -0.342705 10 1 0 -0.690643 -0.757141 -0.293270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519423 0.000000 3 O 2.286751 1.418497 0.000000 4 H 3.123997 1.905478 0.961177 0.000000 5 H 2.123502 1.099125 2.117738 2.374732 0.000000 6 H 2.145767 1.102167 2.078859 2.276417 1.839549 7 O 1.403397 2.391052 2.342573 3.279871 3.219937 8 H 1.890376 2.227503 1.641598 2.534909 3.118081 9 H 1.094841 2.158384 2.850807 3.677368 2.265265 10 H 1.092697 2.090767 3.095506 3.825563 2.697005 6 7 8 9 10 6 H 0.000000 7 O 2.942511 0.000000 8 H 2.804523 0.961627 0.000000 9 H 3.002358 2.009454 2.526627 0.000000 10 H 2.190215 2.028392 2.648303 1.866168 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 -0.779243 0.642985 -0.102211 2 6 0 0.726591 0.691398 0.094683 3 8 0 1.097239 -0.663936 -0.099805 4 1 0 2.041335 -0.687750 0.079018 5 1 0 1.132989 1.377599 -0.661654 6 1 0 0.940106 1.005168 1.129445 7 8 0 -1.238492 -0.670709 0.078962 8 1 0 -0.439935 -1.206229 0.094767 9 1 0 -1.036218 0.922204 -1.129186 10 1 0 -1.192343 1.259872 0.699527 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9810692 7.1683387 5.1232034 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 137.7038432200 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= 9.50D-05 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 0.002373 -0.001513 0.004294 Ang= 0.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.320753264 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0028 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 0.001504009 -0.003910609 -0.007580569 2 6 -0.003729292 -0.002340316 -0.013434949 3 8 -0.005162450 0.009662639 0.041186472 4 1 0.010803979 0.000264136 0.003101373 5 1 0.003195209 -0.006385596 0.009039263 6 1 0.000575685 0.007742852 0.005408979 7 8 0.001346528 -0.010785824 -0.020882754 8 1 0.010093523 -0.001284593 -0.001472325 9 1 -0.011960116 -0.003973220 -0.003017930 10 1 -0.006667075 0.011010532 -0.012347559 ------------------------------------------------------------------- Cartesian Forces: Max 0.041186472 RMS 0.010932992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061300933 RMS 0.017808207 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 6 5 ITU= 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09704 0.00878 0.01330 0.04411 0.05342 Eigenvalues --- 0.05588 0.06328 0.07219 0.10240 0.12868 Eigenvalues --- 0.13399 0.13980 0.15408 0.18876 0.26493 Eigenvalues --- 0.34034 0.34076 0.34152 0.34156 0.36797 Eigenvalues --- 0.40837 0.50490 0.54546 0.55407 RFO step: Lambda=-9.73373891D-02 EMin=-9.70406517D-02 I= 1 Eig= -9.70D-02 Dot1= 3.22D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.22D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.29D-03. Quartic linear search produced a step of -0.84303. Iteration 1 RMS(Cart)= 0.17470838 RMS(Int)= 0.01073174 Iteration 2 RMS(Cart)= 0.00963090 RMS(Int)= 0.00616204 Iteration 3 RMS(Cart)= 0.00012865 RMS(Int)= 0.00616152 Iteration 4 RMS(Cart)= 0.00000243 RMS(Int)= 0.00616152 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00616152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87129 0.04499 0.04868 0.15959 0.20827 3.07957 R2 2.65204 0.02068 0.02437 -0.05593 -0.03156 2.62048 R3 2.06895 -0.00068 -0.00126 -0.01208 -0.01334 2.05561 R4 2.06490 0.00003 0.00232 -0.00879 -0.00647 2.05843 R5 2.68057 0.01659 0.01745 0.01368 0.03113 2.71170 R6 2.07705 -0.00406 -0.00822 -0.01375 -0.02198 2.05507 R7 2.08279 -0.00541 -0.01299 -0.01648 -0.02948 2.05332 R8 1.81636 0.00335 0.00083 -0.00367 -0.00283 1.81353 R9 1.81721 0.00451 0.00716 0.03432 0.04148 1.85869 A1 1.91496 0.04341 0.05235 0.16697 0.20990 2.12486 A2 1.92415 -0.00983 0.00355 0.06039 0.06422 1.98836 A3 1.83548 0.00175 0.06774 0.05087 0.11912 1.95460 A4 1.85773 -0.00658 0.03890 -0.12924 -0.10227 1.75546 A5 1.88602 -0.01621 0.00117 -0.12190 -0.13490 1.75112 A6 2.04376 -0.00801 -0.16648 -0.01101 -0.18721 1.85655 A7 1.78314 0.06130 0.09423 -0.05090 0.04546 1.82860 A8 1.87251 -0.00546 0.04954 0.05010 0.09806 1.97057 A9 1.89940 -0.00781 0.03099 0.05699 0.08764 1.98704 A10 1.98838 -0.02516 -0.06799 -0.01853 -0.08574 1.90264 A11 1.92849 -0.01489 -0.00636 -0.02948 -0.03524 1.89325 A12 1.97869 -0.00076 -0.08928 -0.00440 -0.09974 1.87895 A13 1.82846 0.01948 0.07821 0.04231 0.12053 1.94898 A14 1.82520 0.01666 0.04160 -0.10185 -0.06025 1.76494 D1 0.35667 0.00954 -0.06356 0.12755 0.06330 0.41997 D2 2.45291 0.00843 -0.06575 0.10343 0.03529 2.48820 D3 -1.68303 -0.00045 -0.12530 0.16240 0.03738 -1.64565 D4 -1.68385 -0.00251 -0.14915 0.14992 -0.00298 -1.68683 D5 0.41239 -0.00362 -0.15134 0.12580 -0.03099 0.38140 D6 2.55963 -0.01250 -0.21089 0.18477 -0.02890 2.53073 D7 2.38127 0.01228 0.00975 0.09218 0.10709 2.48836 D8 -1.80568 0.01117 0.00756 0.06806 0.07908 -1.72660 D9 0.34156 0.00229 -0.05199 0.12703 0.08117 0.42273 D10 -0.20329 0.00197 0.12144 -0.14705 -0.02737 -0.23066 D11 1.87849 0.00987 0.18364 -0.05955 0.10602 1.98451 D12 -2.19565 -0.01385 0.00750 -0.22797 -0.20065 -2.39630 D13 -3.07320 0.00095 -0.03587 0.05123 0.01672 -3.05648 D14 1.19667 -0.01766 -0.11590 0.03049 -0.08364 1.11303 D15 -1.05455 0.01752 0.05151 0.07786 0.12625 -0.92830 Item Value Threshold Converged? Maximum Force 0.061301 0.000450 NO RMS Force 0.017808 0.000300 NO Maximum Displacement 0.514539 0.001800 NO RMS Displacement 0.179152 0.001200 NO Predicted change in Energy=-2.187465D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062888 -0.000957 -0.001457 2 6 0 -0.051257 -0.013989 1.624124 3 8 0 1.299232 0.131501 2.086890 4 1 0 1.355965 0.060943 3.042286 5 1 0 -0.649397 0.806760 2.013027 6 1 0 -0.456262 -0.937523 2.028708 7 8 0 1.233458 -0.357992 -0.653549 8 1 0 1.874570 -0.355426 0.092370 9 1 0 -0.126319 0.972191 -0.449175 10 1 0 -0.638172 -0.693799 -0.465135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.629636 0.000000 3 O 2.430491 1.434971 0.000000 4 H 3.307605 1.999268 0.959677 0.000000 5 H 2.284273 1.087495 2.063635 2.374256 0.000000 6 H 2.295265 1.086569 2.056201 2.304006 1.755013 7 O 1.386698 2.637542 2.784589 3.721520 3.465894 8 H 1.848417 2.484283 2.132187 3.023958 3.377871 9 H 1.087782 2.297119 3.028297 3.901005 2.522582 10 H 1.089272 2.274119 3.308699 4.104659 2.897084 6 7 8 9 10 6 H 0.000000 7 O 3.222656 0.000000 8 H 3.085616 0.983578 0.000000 9 H 3.145755 1.913152 2.461584 0.000000 10 H 2.512319 1.910828 2.595993 1.742921 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 -0.787984 0.597523 -0.105757 2 6 0 0.826845 0.670641 0.100869 3 8 0 1.282241 -0.675805 -0.096205 4 1 0 2.222145 -0.761028 0.077852 5 1 0 1.316981 1.319668 -0.621057 6 1 0 1.128566 0.994403 1.093228 7 8 0 -1.494992 -0.580500 0.082217 8 1 0 -0.763803 -1.237583 0.114349 9 1 0 -1.117593 0.870901 -1.105703 10 1 0 -1.317452 1.255094 0.582558 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2231398 5.4357696 4.2541383 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 131.3277665889 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= 1.36D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999714 0.008648 0.001506 0.022255 Ang= 2.74 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999804 0.006829 0.003490 0.018231 Ang= 2.27 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) = -230.315416209 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 -0.041490774 0.007014311 -0.002646356 2 6 0.024494554 -0.001541591 -0.026228477 3 8 0.004097799 0.002530571 -0.006477323 4 1 -0.002360346 -0.001186018 0.001899412 5 1 -0.004971309 0.004576474 -0.007879028 6 1 -0.003444304 -0.006729868 -0.006419766 7 8 0.050204479 -0.015577137 0.038236312 8 1 0.005658815 -0.002128389 -0.018218539 9 1 -0.015016732 0.011481736 0.015596994 10 1 -0.017172182 0.001559911 0.012136771 ------------------------------------------------------------------- Cartesian Forces: Max 0.050204479 RMS 0.017309592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047059457 RMS 0.016359919 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 -- RFO/linear search Iteration 1 RMS(Cart)= 0.16703751 RMS(Int)= 0.00847789 Iteration 2 RMS(Cart)= 0.01649530 RMS(Int)= 0.00007483 Iteration 3 RMS(Cart)= 0.00010834 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 1 2 4 6 5 ITU= 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84303. Iteration 1 RMS(Cart)= 0.09457728 RMS(Int)= 0.00664872 Iteration 2 RMS(Cart)= 0.00400174 RMS(Int)= 0.00502362 Iteration 3 RMS(Cart)= 0.00001527 RMS(Int)= 0.00502361 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00502361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87129 0.04499 0.04868 0.00000 0.25695 3.12824 R2 2.65204 0.02068 0.02437 0.00000 -0.00719 2.64485 R3 2.06895 -0.00068 -0.00126 0.00000 -0.01460 2.05435 R4 2.06490 0.00003 0.00232 0.00000 -0.00416 2.06074 R5 2.68057 0.01659 0.01745 0.00000 0.04858 2.72915 R6 2.07705 -0.00406 -0.00822 0.00000 -0.03020 2.04684 R7 2.08279 -0.00541 -0.01299 0.00000 -0.04247 2.04032 R8 1.81636 0.00335 0.00083 0.00000 -0.00200 1.81436 R9 1.81721 0.00451 0.00716 0.00000 0.04865 1.86586 A1 1.91496 0.04341 0.05235 0.00000 0.24927 2.16423 A2 1.92415 -0.00983 0.00355 0.00000 0.06553 1.98967 A3 1.83548 0.00175 0.06774 0.00000 0.18281 2.01829 A4 1.85773 -0.00658 0.03890 0.00000 -0.07117 1.78656 A5 1.88602 -0.01621 0.00117 0.00000 -0.14795 1.73807 A6 2.04376 -0.00801 -0.16648 0.00000 -0.35071 1.69305 A7 1.78314 0.06130 0.09423 0.00000 0.13505 1.91818 A8 1.87251 -0.00546 0.04954 0.00000 0.14923 2.02174 A9 1.89940 -0.00781 0.03099 0.00000 0.11739 2.01679 A10 1.98838 -0.02516 -0.06799 0.00000 -0.15985 1.82853 A11 1.92849 -0.01489 -0.00636 0.00000 -0.04984 1.87864 A12 1.97869 -0.00076 -0.08928 0.00000 -0.19422 1.78447 A13 1.82846 0.01948 0.07821 0.00000 0.19874 2.02720 A14 1.82520 0.01666 0.04160 0.00000 -0.01866 1.80654 D1 0.35667 0.00954 -0.06356 0.00000 -0.00210 0.35457 D2 2.45291 0.00843 -0.06575 0.00000 -0.03086 2.42205 D3 -1.68303 -0.00045 -0.12530 0.00000 -0.09216 -1.77519 D4 -1.68385 -0.00251 -0.14915 0.00000 -0.15480 -1.83865 D5 0.41239 -0.00362 -0.15134 0.00000 -0.18356 0.22882 D6 2.55963 -0.01250 -0.21089 0.00000 -0.24486 2.31477 D7 2.38127 0.01228 0.00975 0.00000 0.12231 2.50358 D8 -1.80568 0.01117 0.00756 0.00000 0.09355 -1.71213 D9 0.34156 0.00229 -0.05199 0.00000 0.03226 0.37382 D10 -0.20329 0.00197 0.12144 0.00000 0.09033 -0.11296 D11 1.87849 0.00987 0.18364 0.00000 0.28707 2.16556 D12 -2.19565 -0.01385 0.00750 0.00000 -0.18682 -2.38247 D13 -3.07320 0.00095 -0.03587 0.00000 -0.02081 -3.09400 D14 1.19667 -0.01766 -0.11590 0.00000 -0.19061 1.00606 D15 -1.05455 0.01752 0.05151 0.00000 0.17049 -0.88407 Item Value Threshold Converged? Maximum Force 0.047059 0.000450 NO RMS Force 0.016360 0.000300 NO Maximum Displacement 0.232376 0.001800 NO RMS Displacement 0.094342 0.001200 NO Predicted change in Energy=-3.747341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080343 -0.014332 -0.023936 2 6 0 -0.027776 -0.011807 1.627924 3 8 0 1.289645 0.111349 2.206685 4 1 0 1.335194 0.081418 3.165254 5 1 0 -0.597275 0.800624 2.062467 6 1 0 -0.497362 -0.880129 2.065238 7 8 0 1.249045 -0.318645 -0.731319 8 1 0 1.932001 -0.402482 -0.023195 9 1 0 -0.238050 0.915114 -0.489311 10 1 0 -0.621061 -0.669402 -0.541721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.655396 0.000000 3 O 2.540448 1.444206 0.000000 4 H 3.428521 2.056639 0.960118 0.000000 5 H 2.340170 1.083144 2.014041 2.338340 0.000000 6 H 2.334094 1.079693 2.048519 2.343687 1.683721 7 O 1.399594 2.700083 2.969581 3.918004 3.530850 8 H 1.891903 2.592209 2.376764 3.279717 3.492089 9 H 1.087114 2.320793 3.201294 4.065217 2.579481 10 H 1.090498 2.343453 3.437165 4.258207 2.990541 6 7 8 9 10 6 H 0.000000 7 O 3.344538 0.000000 8 H 3.239059 0.987369 0.000000 9 H 3.133027 1.947353 2.581171 0.000000 10 H 2.618386 1.912139 2.618824 1.630992 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 -0.822505 0.582730 -0.080948 2 6 0 0.822237 0.658628 0.090515 3 8 0 1.395635 -0.655710 -0.081132 4 1 0 2.345678 -0.722100 0.040675 5 1 0 1.343165 1.282726 -0.625262 6 1 0 1.174667 1.048702 1.033581 7 8 0 -1.570161 -0.592615 0.054838 8 1 0 -0.881888 -1.293701 0.153104 9 1 0 -1.187797 0.983395 -1.023204 10 1 0 -1.396015 1.239423 0.574053 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6079934 4.9100965 3.9208447 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 128.6876391781 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= 1.50D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.004890 0.002128 0.016186 Ang= 1.95 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003376 0.000913 -0.005812 Ang= -0.78 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) = -230.302467202 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038959635 0.009217058 -0.003500045 2 6 0.021055817 0.001189660 -0.007776028 3 8 0.013386552 -0.001078705 -0.025358050 4 1 -0.010905564 -0.001995927 0.000122068 5 1 -0.009342037 0.012489893 -0.016685966 6 1 -0.002915689 -0.016522262 -0.010674682 7 8 0.047591321 -0.010587997 0.042242312 8 1 -0.002789033 0.001125331 -0.019520986 9 1 -0.002464990 0.018232070 0.018788143 10 1 -0.014656742 -0.012069119 0.022363234 ------------------------------------------------------------------- Cartesian Forces: Max 0.047591321 RMS 0.018337014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060989299 RMS 0.018419209 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 6 8 5 ITU= 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03208940 RMS(Int)= 0.00027663 Iteration 2 RMS(Cart)= 0.00031560 RMS(Int)= 0.00013416 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00013416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12824 -0.06099 0.00000 -0.05000 -0.05000 3.07824 R2 2.64485 0.02798 0.00000 0.02294 0.02294 2.66779 R3 2.05435 0.00827 0.00000 0.00678 0.00678 2.06113 R4 2.06074 0.00606 0.00000 0.00497 0.00497 2.06571 R5 2.72915 -0.00811 0.00000 -0.00665 -0.00665 2.72250 R6 2.04684 0.00759 0.00000 0.00622 0.00622 2.05306 R7 2.04032 0.01023 0.00000 0.00839 0.00839 2.04871 R8 1.81436 -0.00033 0.00000 -0.00027 -0.00027 1.81409 R9 1.86586 -0.01603 0.00000 -0.01314 -0.01314 1.85272 A1 2.16423 -0.04254 0.00000 -0.03487 -0.03498 2.12925 A2 1.98967 -0.00791 0.00000 -0.00648 -0.00643 1.98325 A3 2.01829 -0.01472 0.00000 -0.01207 -0.01200 2.00629 A4 1.78656 0.03152 0.00000 0.02584 0.02565 1.81222 A5 1.73807 0.03741 0.00000 0.03067 0.03045 1.76852 A6 1.69305 0.01454 0.00000 0.01192 0.01169 1.70473 A7 1.91818 -0.01932 0.00000 -0.01584 -0.01588 1.90230 A8 2.02174 -0.01343 0.00000 -0.01101 -0.01098 2.01076 A9 2.01679 -0.00744 0.00000 -0.00610 -0.00609 2.01070 A10 1.82853 0.02009 0.00000 0.01647 0.01637 1.84490 A11 1.87864 0.01385 0.00000 0.01135 0.01126 1.88991 A12 1.78447 0.01223 0.00000 0.01003 0.00992 1.79439 A13 2.02720 -0.02005 0.00000 -0.01644 -0.01644 2.01075 A14 1.80654 0.02118 0.00000 0.01736 0.01736 1.82390 D1 0.35457 -0.00220 0.00000 -0.00181 -0.00182 0.35275 D2 2.42205 0.00042 0.00000 0.00035 0.00036 2.42241 D3 -1.77519 0.00012 0.00000 0.00010 0.00007 -1.77512 D4 -1.83865 0.00075 0.00000 0.00062 0.00054 -1.83812 D5 0.22882 0.00338 0.00000 0.00277 0.00272 0.23154 D6 2.31477 0.00308 0.00000 0.00253 0.00243 2.31720 D7 2.50358 -0.00284 0.00000 -0.00232 -0.00224 2.50134 D8 -1.71213 -0.00021 0.00000 -0.00017 -0.00006 -1.71219 D9 0.37382 -0.00051 0.00000 -0.00042 -0.00035 0.37347 D10 -0.11296 -0.00187 0.00000 -0.00153 -0.00157 -0.11453 D11 2.16556 -0.01654 0.00000 -0.01356 -0.01399 2.15158 D12 -2.38247 0.01455 0.00000 0.01193 0.01240 -2.37008 D13 -3.09400 -0.00027 0.00000 -0.00022 -0.00024 -3.09424 D14 1.00606 0.01450 0.00000 0.01189 0.01204 1.01810 D15 -0.88407 -0.01294 0.00000 -0.01061 -0.01074 -0.89481 Item Value Threshold Converged? Maximum Force 0.060989 0.000450 NO RMS Force 0.018419 0.000300 NO Maximum Displacement 0.086572 0.001800 NO RMS Displacement 0.032269 0.001200 NO Predicted change in Energy=-1.944366D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070822 -0.010393 -0.013063 2 6 0 -0.028981 -0.012377 1.612812 3 8 0 1.296527 0.108798 2.164106 4 1 0 1.345393 0.076006 3.122273 5 1 0 -0.601909 0.804750 2.042228 6 1 0 -0.498498 -0.888564 2.045469 7 8 0 1.270515 -0.321043 -0.689249 8 1 0 1.939856 -0.401330 0.022617 9 1 0 -0.250826 0.926437 -0.469703 10 1 0 -0.638194 -0.670576 -0.519402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.628937 0.000000 3 O 2.501324 1.440687 0.000000 4 H 3.385607 2.043328 0.959973 0.000000 5 H 2.311113 1.086435 2.025651 2.342979 0.000000 6 H 2.309300 1.084132 2.056920 2.343041 1.696472 7 O 1.411734 2.661475 2.885667 3.832878 3.497763 8 H 1.909815 2.560532 2.293486 3.192038 3.463239 9 H 1.090701 2.295094 3.162244 4.021622 2.539264 10 H 1.093126 2.313160 3.398792 4.213527 2.956324 6 7 8 9 10 6 H 0.000000 7 O 3.306080 0.000000 8 H 3.205448 0.980417 0.000000 9 H 3.111537 1.979617 2.608531 0.000000 10 H 2.577906 1.947868 2.648135 1.644073 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 -0.808492 0.599241 -0.082230 2 6 0 0.809849 0.661681 0.092444 3 8 0 1.351905 -0.661436 -0.083948 4 1 0 2.300869 -0.734537 0.041241 5 1 0 1.328862 1.290269 -0.625778 6 1 0 1.156925 1.047301 1.044378 7 8 0 -1.529838 -0.606385 0.056046 8 1 0 -0.839479 -1.296024 0.151016 9 1 0 -1.162037 1.007432 -1.029866 10 1 0 -1.369827 1.262592 0.580939 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1992094 5.1541844 4.0504516 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 129.5239310553 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= 1.39D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001252 -0.000292 0.000500 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.312023858 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0042 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 -0.029608629 0.006895072 -0.007374021 2 6 0.017074472 0.000862646 -0.005917106 3 8 0.011354969 -0.000822719 -0.021232743 4 1 -0.009278022 -0.001786591 0.000496250 5 1 -0.007353327 0.009938540 -0.014874214 6 1 -0.001273474 -0.013279708 -0.009924607 7 8 0.029383295 -0.007076280 0.036259447 8 1 -0.001250096 0.001238730 -0.013324013 9 1 0.000679830 0.014451406 0.016431928 10 1 -0.009729018 -0.010421097 0.019459079 ------------------------------------------------------------------- Cartesian Forces: Max 0.036259447 RMS 0.014255351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051994363 RMS 0.014965497 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 6 8 9 5 ITU= 0 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03224496 RMS(Int)= 0.00025549 Iteration 2 RMS(Cart)= 0.00027619 RMS(Int)= 0.00012972 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07824 -0.05199 0.00000 -0.05000 -0.05000 3.02824 R2 2.66779 0.01421 0.00000 0.01366 0.01366 2.68145 R3 2.06113 0.00533 0.00000 0.00513 0.00513 2.06625 R4 2.06571 0.00359 0.00000 0.00345 0.00345 2.06916 R5 2.72250 -0.00624 0.00000 -0.00600 -0.00600 2.71650 R6 2.05306 0.00547 0.00000 0.00526 0.00526 2.05833 R7 2.04871 0.00732 0.00000 0.00704 0.00704 2.05575 R8 1.81409 0.00008 0.00000 0.00008 0.00008 1.81417 R9 1.85272 -0.01063 0.00000 -0.01022 -0.01022 1.84250 A1 2.12925 -0.03561 0.00000 -0.03425 -0.03436 2.09489 A2 1.98325 -0.00611 0.00000 -0.00588 -0.00582 1.97743 A3 2.00629 -0.01202 0.00000 -0.01156 -0.01149 1.99480 A4 1.81222 0.02501 0.00000 0.02405 0.02385 1.83606 A5 1.76852 0.02994 0.00000 0.02880 0.02855 1.79707 A6 1.70473 0.01287 0.00000 0.01237 0.01215 1.71688 A7 1.90230 -0.01524 0.00000 -0.01466 -0.01469 1.88761 A8 2.01076 -0.01180 0.00000 -0.01135 -0.01133 1.99943 A9 2.01070 -0.00687 0.00000 -0.00661 -0.00660 2.00410 A10 1.84490 0.01648 0.00000 0.01585 0.01575 1.86064 A11 1.88991 0.01100 0.00000 0.01058 0.01049 1.90040 A12 1.79439 0.01079 0.00000 0.01037 0.01026 1.80465 A13 2.01075 -0.01711 0.00000 -0.01645 -0.01645 1.99430 A14 1.82390 0.01475 0.00000 0.01419 0.01419 1.83809 D1 0.35275 -0.00187 0.00000 -0.00180 -0.00182 0.35093 D2 2.42241 0.00057 0.00000 0.00055 0.00056 2.42296 D3 -1.77512 0.00026 0.00000 0.00025 0.00022 -1.77490 D4 -1.83812 0.00137 0.00000 0.00131 0.00123 -1.83688 D5 0.23154 0.00381 0.00000 0.00366 0.00361 0.23515 D6 2.31720 0.00350 0.00000 0.00337 0.00327 2.32047 D7 2.50134 -0.00318 0.00000 -0.00306 -0.00298 2.49836 D8 -1.71219 -0.00074 0.00000 -0.00071 -0.00060 -1.71279 D9 0.37347 -0.00105 0.00000 -0.00101 -0.00094 0.37253 D10 -0.11453 -0.00186 0.00000 -0.00179 -0.00183 -0.11635 D11 2.15158 -0.01522 0.00000 -0.01463 -0.01504 2.13654 D12 -2.37008 0.01338 0.00000 0.01287 0.01331 -2.35677 D13 -3.09424 -0.00014 0.00000 -0.00014 -0.00016 -3.09440 D14 1.01810 0.01281 0.00000 0.01232 0.01247 1.03057 D15 -0.89481 -0.01142 0.00000 -0.01098 -0.01111 -0.90592 Item Value Threshold Converged? Maximum Force 0.051994 0.000450 NO RMS Force 0.014965 0.000300 NO Maximum Displacement 0.093462 0.001800 NO RMS Displacement 0.032391 0.001200 NO Predicted change in Energy=-1.214068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062167 -0.006762 -0.003015 2 6 0 -0.028860 -0.013067 1.596863 3 8 0 1.304083 0.106087 2.121743 4 1 0 1.355539 0.070286 3.079710 5 1 0 -0.604944 0.808415 2.020766 6 1 0 -0.497862 -0.896731 2.024195 7 8 0 1.287148 -0.322514 -0.645805 8 1 0 1.942490 -0.398762 0.072075 9 1 0 -0.261724 0.936665 -0.450894 10 1 0 -0.653331 -0.671908 -0.497552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.602478 0.000000 3 O 2.463674 1.437510 0.000000 4 H 3.343941 2.030356 0.960016 0.000000 5 H 2.281500 1.089220 2.036627 2.347273 0.000000 6 H 2.283694 1.087859 2.064502 2.341865 1.708509 7 O 1.418964 2.618625 2.800591 3.746790 3.459714 8 H 1.922217 2.521897 2.205352 3.100063 3.426966 9 H 1.093414 2.269257 3.124112 3.978859 2.498670 10 H 1.094954 2.282676 3.361168 4.169318 2.921579 6 7 8 9 10 6 H 0.000000 7 O 3.262651 0.000000 8 H 3.164501 0.975007 0.000000 9 H 3.089202 2.005624 2.629719 0.000000 10 H 2.536518 1.977249 2.671586 1.656213 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 -0.797024 0.612083 -0.083384 2 6 0 0.794722 0.665160 0.093991 3 8 0 1.310047 -0.664604 -0.086573 4 1 0 2.258314 -0.741096 0.042147 5 1 0 1.309650 1.299099 -0.626683 6 1 0 1.134831 1.047224 1.054090 7 8 0 -1.486492 -0.620108 0.057315 8 1 0 -0.789804 -1.296014 0.149059 9 1 0 -1.140058 1.025384 -1.035783 10 1 0 -1.347564 1.279635 0.587589 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8670369 5.4205944 4.1911492 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 130.5178051806 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= 1.29D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001038 -0.000342 -0.000555 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.319323550 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022802902 0.005211841 -0.010822086 2 6 0.013060723 0.000680260 -0.003084290 3 8 0.009475188 -0.000485007 -0.016495662 4 1 -0.007606744 -0.001578632 0.000679516 5 1 -0.005556457 0.007674182 -0.012845013 6 1 0.000135343 -0.010474208 -0.008894171 7 8 0.016276698 -0.004822820 0.029025400 8 1 -0.000040719 0.001369221 -0.008288045 9 1 0.003036973 0.011505680 0.014132350 10 1 -0.005978103 -0.009080517 0.016592001 ------------------------------------------------------------------- Cartesian Forces: Max 0.029025400 RMS 0.011026320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041097422 RMS 0.011752936 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 6 8 9 10 5 ITU= 0 0 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03277620 RMS(Int)= 0.00025275 Iteration 2 RMS(Cart)= 0.00026409 RMS(Int)= 0.00013666 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02824 -0.04110 0.00000 -0.05000 -0.05000 2.97824 R2 2.68145 0.00539 0.00000 0.00656 0.00656 2.68801 R3 2.06625 0.00324 0.00000 0.00394 0.00394 2.07019 R4 2.06916 0.00193 0.00000 0.00235 0.00235 2.07151 R5 2.71650 -0.00421 0.00000 -0.00513 -0.00513 2.71138 R6 2.05833 0.00373 0.00000 0.00454 0.00454 2.06286 R7 2.05575 0.00496 0.00000 0.00603 0.00603 2.06178 R8 1.81417 0.00033 0.00000 0.00040 0.00040 1.81457 R9 1.84250 -0.00624 0.00000 -0.00759 -0.00759 1.83491 A1 2.09489 -0.02851 0.00000 -0.03468 -0.03481 2.06008 A2 1.97743 -0.00485 0.00000 -0.00590 -0.00584 1.97159 A3 1.99480 -0.00992 0.00000 -0.01207 -0.01201 1.98279 A4 1.83606 0.01910 0.00000 0.02324 0.02301 1.85907 A5 1.79707 0.02313 0.00000 0.02814 0.02785 1.82492 A6 1.71688 0.01144 0.00000 0.01392 0.01369 1.73058 A7 1.88761 -0.01057 0.00000 -0.01286 -0.01289 1.87472 A8 1.99943 -0.01026 0.00000 -0.01248 -0.01246 1.98696 A9 2.00410 -0.00640 0.00000 -0.00778 -0.00778 1.99631 A10 1.86064 0.01270 0.00000 0.01545 0.01535 1.87599 A11 1.90040 0.00802 0.00000 0.00976 0.00967 1.91006 A12 1.80465 0.00941 0.00000 0.01145 0.01132 1.81598 A13 1.99430 -0.01407 0.00000 -0.01712 -0.01712 1.97719 A14 1.83809 0.00967 0.00000 0.01176 0.01176 1.84985 D1 0.35093 -0.00146 0.00000 -0.00178 -0.00180 0.34913 D2 2.42296 0.00078 0.00000 0.00095 0.00095 2.42391 D3 -1.77490 0.00039 0.00000 0.00047 0.00043 -1.77446 D4 -1.83688 0.00177 0.00000 0.00216 0.00208 -1.83481 D5 0.23515 0.00402 0.00000 0.00489 0.00483 0.23998 D6 2.32047 0.00362 0.00000 0.00441 0.00431 2.32479 D7 2.49836 -0.00322 0.00000 -0.00391 -0.00382 2.49454 D8 -1.71279 -0.00097 0.00000 -0.00118 -0.00107 -1.71386 D9 0.37253 -0.00137 0.00000 -0.00166 -0.00158 0.37095 D10 -0.11635 -0.00188 0.00000 -0.00229 -0.00233 -0.11868 D11 2.13654 -0.01367 0.00000 -0.01663 -0.01704 2.11950 D12 -2.35677 0.01194 0.00000 0.01453 0.01498 -2.34178 D13 -3.09440 -0.00001 0.00000 -0.00001 -0.00003 -3.09443 D14 1.03057 0.01087 0.00000 0.01323 0.01338 1.04395 D15 -0.90592 -0.00965 0.00000 -0.01174 -0.01187 -0.91779 Item Value Threshold Converged? Maximum Force 0.041097 0.000450 NO RMS Force 0.011753 0.000300 NO Maximum Displacement 0.099518 0.001800 NO RMS Displacement 0.032904 0.001200 NO Predicted change in Energy=-6.619623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054018 -0.003319 0.006080 2 6 0 -0.027197 -0.013787 1.579970 3 8 0 1.312604 0.103249 2.079851 4 1 0 1.365082 0.064113 3.037844 5 1 0 -0.606365 0.811982 1.997468 6 1 0 -0.495230 -0.904950 2.000875 7 8 0 1.299841 -0.323397 -0.601204 8 1 0 1.940723 -0.394845 0.124737 9 1 0 -0.271301 0.946440 -0.432378 10 1 0 -0.667467 -0.673779 -0.475156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576019 0.000000 3 O 2.428152 1.434798 0.000000 4 H 3.303790 2.017400 0.960227 0.000000 5 H 2.250878 1.091620 2.047323 2.351232 0.000000 6 H 2.256950 1.091049 2.071465 2.339903 1.720528 7 O 1.422434 2.571849 2.714819 3.660203 3.416988 8 H 1.930551 2.477018 2.113078 3.004696 3.383964 9 H 1.095500 2.243027 3.087235 3.936838 2.456522 10 H 1.096195 2.251461 3.324532 4.125155 2.885323 6 7 8 9 10 6 H 0.000000 7 O 3.214234 0.000000 8 H 3.116724 0.970992 0.000000 9 H 3.065699 2.027184 2.646219 0.000000 10 H 2.492757 2.002238 2.690786 1.668498 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 -0.788604 0.621554 -0.084481 2 6 0 0.776407 0.669346 0.095219 3 8 0 1.270721 -0.664946 -0.089078 4 1 0 2.218747 -0.740229 0.043646 5 1 0 1.284286 1.310115 -0.628043 6 1 0 1.107213 1.048636 1.063255 7 8 0 -1.439910 -0.634883 0.058650 8 1 0 -0.732623 -1.294268 0.146863 9 1 0 -1.121855 1.037890 -1.041418 10 1 0 -1.329075 1.291081 0.594687 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5912828 5.7107998 4.3426172 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 131.6427400489 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= 1.19D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000903 -0.000381 -0.001903 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) = -230.324813585 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017486938 0.003935911 -0.014319178 2 6 0.008871941 0.000610931 0.000955954 3 8 0.007560658 -0.000019632 -0.011058973 4 1 -0.005863351 -0.001364674 0.000701135 5 1 -0.003887715 0.005568658 -0.010536144 6 1 0.001365268 -0.007933889 -0.007575562 7 8 0.006937620 -0.003513237 0.020870430 8 1 0.000677650 0.001525662 -0.004418065 9 1 0.004835861 0.009066303 0.011758045 10 1 -0.003010994 -0.007876034 0.013622360 ------------------------------------------------------------------- Cartesian Forces: Max 0.020870430 RMS 0.008407754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027870339 RMS 0.008468189 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 6 8 9 10 11 5 ITU= 0 0 0 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03375338 RMS(Int)= 0.00027557 Iteration 2 RMS(Cart)= 0.00028058 RMS(Int)= 0.00016804 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97824 -0.02787 0.00000 -0.05000 -0.05000 2.92824 R2 2.68801 0.00009 0.00000 0.00017 0.00017 2.68818 R3 2.07019 0.00172 0.00000 0.00308 0.00308 2.07328 R4 2.07151 0.00082 0.00000 0.00147 0.00147 2.07298 R5 2.71138 -0.00214 0.00000 -0.00383 -0.00383 2.70754 R6 2.06286 0.00225 0.00000 0.00403 0.00403 2.06689 R7 2.06178 0.00297 0.00000 0.00533 0.00533 2.06712 R8 1.81457 0.00043 0.00000 0.00078 0.00078 1.81535 R9 1.83491 -0.00297 0.00000 -0.00533 -0.00533 1.82958 A1 2.06008 -0.02035 0.00000 -0.03650 -0.03667 2.02341 A2 1.97159 -0.00410 0.00000 -0.00735 -0.00729 1.96431 A3 1.98279 -0.00836 0.00000 -0.01500 -0.01494 1.96785 A4 1.85907 0.01326 0.00000 0.02380 0.02349 1.88256 A5 1.82492 0.01634 0.00000 0.02931 0.02891 1.85383 A6 1.73058 0.01017 0.00000 0.01825 0.01797 1.74855 A7 1.87472 -0.00507 0.00000 -0.00910 -0.00912 1.86560 A8 1.98696 -0.00876 0.00000 -0.01571 -0.01571 1.97125 A9 1.99631 -0.00602 0.00000 -0.01080 -0.01082 1.98549 A10 1.87599 0.00859 0.00000 0.01541 0.01532 1.89131 A11 1.91006 0.00484 0.00000 0.00867 0.00858 1.91864 A12 1.81598 0.00803 0.00000 0.01441 0.01425 1.83023 A13 1.97719 -0.01089 0.00000 -0.01954 -0.01954 1.95765 A14 1.84985 0.00564 0.00000 0.01012 0.01012 1.85997 D1 0.34913 -0.00092 0.00000 -0.00164 -0.00167 0.34745 D2 2.42391 0.00110 0.00000 0.00197 0.00195 2.42586 D3 -1.77446 0.00050 0.00000 0.00090 0.00087 -1.77360 D4 -1.83481 0.00201 0.00000 0.00360 0.00350 -1.83131 D5 0.23998 0.00402 0.00000 0.00721 0.00712 0.24710 D6 2.32479 0.00343 0.00000 0.00615 0.00604 2.33083 D7 2.49454 -0.00290 0.00000 -0.00521 -0.00508 2.48946 D8 -1.71386 -0.00089 0.00000 -0.00159 -0.00146 -1.71532 D9 0.37095 -0.00148 0.00000 -0.00266 -0.00254 0.36841 D10 -0.11868 -0.00192 0.00000 -0.00345 -0.00350 -0.12219 D11 2.11950 -0.01173 0.00000 -0.02104 -0.02153 2.09797 D12 -2.34178 0.01010 0.00000 0.01812 0.01867 -2.32312 D13 -3.09443 0.00013 0.00000 0.00024 0.00022 -3.09420 D14 1.04395 0.00859 0.00000 0.01540 0.01555 1.05949 D15 -0.91779 -0.00753 0.00000 -0.01351 -0.01364 -0.93143 Item Value Threshold Converged? Maximum Force 0.027870 0.000450 NO RMS Force 0.008468 0.000300 NO Maximum Displacement 0.104199 0.001800 NO RMS Displacement 0.033883 0.001200 NO Predicted change in Energy=-2.709101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046073 0.000052 0.013716 2 6 0 -0.022950 -0.014358 1.561671 3 8 0 1.322926 0.100335 2.039471 4 1 0 1.372189 0.057125 2.997873 5 1 0 -0.605621 0.816214 1.970253 6 1 0 -0.489507 -0.913870 1.973686 7 8 0 1.308697 -0.324091 -0.555742 8 1 0 1.934772 -0.389310 0.179877 9 1 0 -0.279937 0.956767 -0.413027 10 1 0 -0.681936 -0.677154 -0.449691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549561 0.000000 3 O 2.396685 1.432770 0.000000 4 H 3.266043 2.003547 0.960640 0.000000 5 H 2.217851 1.093752 2.058293 2.354560 0.000000 6 H 2.227910 1.093870 2.077944 2.336172 1.733979 7 O 1.422522 2.520447 2.629728 3.574568 3.368316 8 H 1.935562 2.425412 2.017969 2.908076 3.333516 9 H 1.097131 2.215526 3.052440 3.895268 2.409533 10 H 1.096973 2.217913 3.289360 4.079742 2.844662 6 7 8 9 10 6 H 0.000000 7 O 3.159015 0.000000 8 H 3.061052 0.968173 0.000000 9 H 3.039671 2.045659 2.658645 0.000000 10 H 2.442503 2.024479 2.706727 1.683046 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 -0.784830 0.627082 -0.085624 2 6 0 0.753304 0.674554 0.096112 3 8 0 1.236079 -0.661324 -0.091477 4 1 0 2.184504 -0.726662 0.046541 5 1 0 1.248611 1.325147 -0.630314 6 1 0 1.070282 1.051885 1.072687 7 8 0 -1.389266 -0.652377 0.060020 8 1 0 -0.666594 -1.291217 0.143613 9 1 0 -1.107859 1.044355 -1.047514 10 1 0 -1.314285 1.296286 0.603718 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3636462 6.0239496 4.5040519 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 132.8825016262 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-1704971/373223/Gau-1149806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000844 -0.000383 -0.004030 Ang= -0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.328659020 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0039 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 -0.012942950 0.002981128 -0.017691273 2 6 0.004268871 0.000619416 0.006410881 3 8 0.005265569 0.000645678 -0.004821224 4 1 -0.003937960 -0.001128960 0.000544778 5 1 -0.002287575 0.003420775 -0.007736649 6 1 0.002435345 -0.005420016 -0.005836711 7 8 0.000694433 -0.003029715 0.011547194 8 1 0.000892103 0.001677092 -0.001721933 9 1 0.006172917 0.006803068 0.009051579 10 1 -0.000560754 -0.006568466 0.010253360 ------------------------------------------------------------------- Cartesian Forces: Max 0.017691273 RMS 0.006398455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011665710 RMS 0.005022096 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 6 8 9 10 11 12 5 ITU= 0 0 0 0 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03825897 RMS(Int)= 0.00053351 Iteration 2 RMS(Cart)= 0.00049951 RMS(Int)= 0.00036770 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00036770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92824 -0.01167 0.00000 -0.05000 -0.05000 2.87824 R2 2.68818 -0.00222 0.00000 -0.00950 -0.00950 2.67868 R3 2.07328 0.00058 0.00000 0.00247 0.00247 2.07575 R4 2.07298 0.00010 0.00000 0.00041 0.00041 2.07339 R5 2.70754 -0.00022 0.00000 -0.00093 -0.00093 2.70661 R6 2.06689 0.00093 0.00000 0.00397 0.00397 2.07086 R7 2.06712 0.00122 0.00000 0.00523 0.00523 2.07234 R8 1.81535 0.00039 0.00000 0.00168 0.00168 1.81703 R9 1.82958 -0.00084 0.00000 -0.00362 -0.00362 1.82596 A1 2.02341 -0.01006 0.00000 -0.04313 -0.04353 1.97988 A2 1.96431 -0.00385 0.00000 -0.01652 -0.01642 1.94789 A3 1.96785 -0.00722 0.00000 -0.03095 -0.03090 1.93695 A4 1.88256 0.00695 0.00000 0.02980 0.02907 1.91163 A5 1.85383 0.00891 0.00000 0.03820 0.03718 1.89102 A6 1.74855 0.00888 0.00000 0.03807 0.03742 1.78597 A7 1.86560 0.00129 0.00000 0.00553 0.00560 1.87120 A8 1.97125 -0.00710 0.00000 -0.03045 -0.03057 1.94069 A9 1.98549 -0.00560 0.00000 -0.02399 -0.02412 1.96138 A10 1.89131 0.00404 0.00000 0.01731 0.01732 1.90863 A11 1.91864 0.00143 0.00000 0.00615 0.00610 1.92474 A12 1.83023 0.00646 0.00000 0.02769 0.02721 1.85743 A13 1.95765 -0.00736 0.00000 -0.03155 -0.03155 1.92610 A14 1.85997 0.00256 0.00000 0.01096 0.01096 1.87093 D1 0.34745 -0.00012 0.00000 -0.00052 -0.00059 0.34686 D2 2.42586 0.00156 0.00000 0.00668 0.00648 2.43235 D3 -1.77360 0.00067 0.00000 0.00288 0.00287 -1.77073 D4 -1.83131 0.00206 0.00000 0.00885 0.00866 -1.82264 D5 0.24710 0.00374 0.00000 0.01605 0.01574 0.26284 D6 2.33083 0.00286 0.00000 0.01224 0.01213 2.34295 D7 2.48946 -0.00214 0.00000 -0.00916 -0.00885 2.48061 D8 -1.71532 -0.00046 0.00000 -0.00196 -0.00177 -1.71709 D9 0.36841 -0.00135 0.00000 -0.00577 -0.00539 0.36302 D10 -0.12219 -0.00196 0.00000 -0.00841 -0.00854 -0.13072 D11 2.09797 -0.00902 0.00000 -0.03867 -0.03966 2.05831 D12 -2.32312 0.00752 0.00000 0.03223 0.03334 -2.28977 D13 -3.09420 0.00029 0.00000 0.00123 0.00123 -3.09297 D14 1.05949 0.00575 0.00000 0.02463 0.02478 1.08428 D15 -0.93143 -0.00487 0.00000 -0.02089 -0.02104 -0.95247 Item Value Threshold Converged? Maximum Force 0.011666 0.000450 NO RMS Force 0.005022 0.000300 NO Maximum Displacement 0.101861 0.001800 NO RMS Displacement 0.038474 0.001200 NO Predicted change in Energy=-2.440040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037516 0.003719 0.017096 2 6 0 -0.009965 -0.013889 1.539355 3 8 0 1.339289 0.097660 2.006784 4 1 0 1.365988 0.047435 2.966630 5 1 0 -0.599182 0.824800 1.927065 6 1 0 -0.474042 -0.926588 1.932070 7 8 0 1.310872 -0.326139 -0.511154 8 1 0 1.923897 -0.380259 0.233779 9 1 0 -0.287815 0.972124 -0.386538 10 1 0 -0.701852 -0.687154 -0.407000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523102 0.000000 3 O 2.379558 1.432278 0.000000 4 H 3.235196 1.983461 0.961529 0.000000 5 H 2.174291 1.095854 2.071897 2.355182 0.000000 6 H 2.189587 1.096636 2.083947 2.324811 1.755860 7 O 1.417494 2.459004 2.553512 3.498224 3.304221 8 H 1.937220 2.361901 1.927101 2.821818 3.268839 9 H 1.098440 2.181396 3.023268 3.851474 2.339105 10 H 1.097190 2.172623 3.257076 4.024544 2.782877 6 7 8 9 10 6 H 0.000000 7 O 3.084770 0.000000 8 H 2.988776 0.966257 0.000000 9 H 3.002621 2.063206 2.665597 0.000000 10 H 2.362303 2.047496 2.720173 1.710277 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 -0.793184 0.624910 -0.087278 2 6 0 0.717781 0.680616 0.096352 3 8 0 1.217085 -0.648305 -0.093609 4 1 0 2.166656 -0.673344 0.055474 5 1 0 1.181436 1.350986 -0.636126 6 1 0 1.004540 1.056578 1.085813 7 8 0 -1.331560 -0.677935 0.061164 8 1 0 -0.586178 -1.288334 0.135136 9 1 0 -1.098293 1.039948 -1.057443 10 1 0 -1.299949 1.290926 0.622256 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2056239 6.3390236 4.6688301 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 134.2049432285 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= 9.92D-05 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999955 -0.001046 -0.000136 -0.009412 Ang= -1.09 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) = -230.331058155 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0036 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 -0.007859165 0.002497660 -0.017857233 2 6 -0.001766092 0.000575406 0.013160505 3 8 0.001153008 0.001652431 0.001691542 4 1 -0.001125251 -0.000803172 -0.000025638 5 1 -0.000655840 0.000431663 -0.003187673 6 1 0.003211432 -0.002053796 -0.002732748 7 8 -0.002156014 -0.003552632 -0.000506902 8 1 0.000706705 0.001720724 -0.000093262 9 1 0.006812109 0.003713867 0.004677307 10 1 0.001679107 -0.004182152 0.004874101 ------------------------------------------------------------------- Cartesian Forces: Max 0.017857233 RMS 0.005007600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008877840 RMS 0.002879371 Search for a local minimum. Step number 13 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 4 6 8 9 10 11 12 13 5 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67934. Iteration 1 RMS(Cart)= 0.02289249 RMS(Int)= 0.00041354 Iteration 2 RMS(Cart)= 0.00044219 RMS(Int)= 0.00001930 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87824 0.00888 0.03450 0.00000 0.03450 2.91275 R2 2.67868 -0.00065 0.00154 0.00000 0.00154 2.68022 R3 2.07575 -0.00046 -0.00564 0.00000 -0.00564 2.07011 R4 2.07339 -0.00038 -0.00390 0.00000 -0.00390 2.06949 R5 2.70661 0.00064 -0.00363 0.00000 -0.00363 2.70298 R6 2.07086 -0.00044 -0.00243 0.00000 -0.00243 2.06844 R7 2.07234 -0.00063 -0.00337 0.00000 -0.00337 2.06897 R8 1.81703 -0.00002 0.00022 0.00000 0.00022 1.81725 R9 1.82596 0.00028 -0.00017 0.00000 -0.00017 1.82579 A1 1.97988 0.00395 -0.00192 0.00000 -0.00187 1.97801 A2 1.94789 -0.00343 -0.01326 0.00000 -0.01325 1.93464 A3 1.93695 -0.00533 -0.01435 0.00000 -0.01434 1.92262 A4 1.91163 -0.00087 -0.00527 0.00000 -0.00522 1.90642 A5 1.89102 -0.00050 -0.00245 0.00000 -0.00241 1.88861 A6 1.78597 0.00640 0.04098 0.00000 0.04096 1.82692 A7 1.87120 0.00600 0.01611 0.00000 0.01609 1.88729 A8 1.94069 -0.00360 -0.00639 0.00000 -0.00637 1.93432 A9 1.96138 -0.00370 -0.01713 0.00000 -0.01713 1.94425 A10 1.90863 -0.00070 -0.00061 0.00000 -0.00062 1.90801 A11 1.92474 -0.00150 -0.00258 0.00000 -0.00262 1.92213 A12 1.85743 0.00337 0.01043 0.00000 0.01046 1.86789 A13 1.92610 -0.00218 -0.00330 0.00000 -0.00330 1.92279 A14 1.87093 0.00036 0.00245 0.00000 0.00245 1.87338 D1 0.34686 0.00113 -0.04455 0.00000 -0.04455 0.30231 D2 2.43235 0.00192 -0.03901 0.00000 -0.03900 2.39335 D3 -1.77073 0.00125 -0.04140 0.00000 -0.04142 -1.81214 D4 -1.82264 0.00196 -0.02590 0.00000 -0.02588 -1.84852 D5 0.26284 0.00276 -0.02036 0.00000 -0.02033 0.24251 D6 2.34295 0.00208 -0.02275 0.00000 -0.02275 2.32021 D7 2.48061 -0.00068 -0.05963 0.00000 -0.05964 2.42097 D8 -1.71709 0.00011 -0.05409 0.00000 -0.05410 -1.77118 D9 0.36302 -0.00056 -0.05647 0.00000 -0.05651 0.30651 D10 -0.13072 -0.00182 0.04856 0.00000 0.04857 -0.08216 D11 2.05831 -0.00409 0.02582 0.00000 0.02582 2.08413 D12 -2.28977 0.00271 0.06998 0.00000 0.06998 -2.21980 D13 -3.09297 0.00054 -0.01547 0.00000 -0.01547 -3.10844 D14 1.08428 0.00172 -0.01704 0.00000 -0.01703 1.06724 D15 -0.95247 -0.00109 -0.02784 0.00000 -0.02785 -0.98032 Item Value Threshold Converged? Maximum Force 0.008878 0.000450 NO RMS Force 0.002879 0.000300 NO Maximum Displacement 0.062805 0.001800 NO RMS Displacement 0.022912 0.001200 NO Predicted change in Energy=-7.728772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032682 0.003211 0.004491 2 6 0 -0.004980 -0.007412 1.545355 3 8 0 1.340273 0.076162 2.024138 4 1 0 1.352919 0.041869 2.985089 5 1 0 -0.578550 0.843359 1.926520 6 1 0 -0.485066 -0.914394 1.926934 7 8 0 1.311539 -0.300617 -0.528252 8 1 0 1.922020 -0.380577 0.216326 9 1 0 -0.300716 0.970495 -0.386955 10 1 0 -0.685416 -0.720389 -0.395559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541361 0.000000 3 O 2.407092 1.430358 0.000000 4 H 3.260135 1.979685 0.961645 0.000000 5 H 2.184869 1.094570 2.068818 2.343828 0.000000 6 H 2.192225 1.094853 2.079066 2.326439 1.760237 7 O 1.418309 2.473668 2.580210 3.530237 3.302579 8 H 1.939527 2.370421 1.953260 2.858038 3.267359 9 H 1.095456 2.185769 3.050582 3.868790 2.333565 10 H 1.095126 2.176804 3.254665 4.020526 2.801568 6 7 8 9 10 6 H 0.000000 7 O 3.103619 0.000000 8 H 3.000867 0.966166 0.000000 9 H 2.990130 2.057926 2.670188 0.000000 10 H 2.339178 2.044907 2.699740 1.734116 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 -0.807605 0.627695 -0.077459 2 6 0 0.724397 0.678406 0.084377 3 8 0 1.233732 -0.647853 -0.081570 4 1 0 2.187208 -0.654879 0.043305 5 1 0 1.173590 1.335498 -0.666982 6 1 0 1.009608 1.071527 1.065607 7 8 0 -1.342936 -0.679523 0.049827 8 1 0 -0.598086 -1.287968 0.141863 9 1 0 -1.111981 1.049942 -1.041351 10 1 0 -1.287461 1.268287 0.669990 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2502388 6.2182318 4.6016935 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 133.6970693099 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= 1.03D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000054 0.000264 0.000367 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000068 -0.000561 -0.000842 Ang= -0.12 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) = -230.331378419 A.U. after 6 cycles NFock= 6 Conv=0.58D-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 -0.002995854 0.001302777 -0.006396790 2 6 -0.002201922 0.000147245 0.005748971 3 8 0.001804982 0.001348587 -0.000852340 4 1 -0.000973548 -0.000823003 -0.000240294 5 1 -0.001233510 0.000560899 -0.002689399 6 1 0.002027662 -0.002090447 -0.001560394 7 8 -0.001619651 -0.002825228 0.000298194 8 1 0.000835203 0.001621236 0.000057366 9 1 0.004248850 0.002869440 0.002532007 10 1 0.000107788 -0.002111505 0.003102680 ------------------------------------------------------------------- Cartesian Forces: Max 0.006396790 RMS 0.002434481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003690452 RMS 0.001453912 Search for a local minimum. Step number 14 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 7 6 8 9 10 11 12 13 5 14 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.01059 0.01325 0.04573 0.05335 Eigenvalues --- 0.05456 0.06036 0.10487 0.12150 0.13485 Eigenvalues --- 0.14085 0.15840 0.18783 0.20395 0.25806 Eigenvalues --- 0.34001 0.34105 0.34157 0.34204 0.39042 Eigenvalues --- 0.45514 0.52135 0.54593 0.55547 RFO step: Lambda=-3.20683303D-03 EMin= 1.08808480D-04 Quartic linear search produced a step of -0.00034. Iteration 1 RMS(Cart)= 0.08884675 RMS(Int)= 0.03532537 Iteration 2 RMS(Cart)= 0.03803666 RMS(Int)= 0.00070547 Iteration 3 RMS(Cart)= 0.00086744 RMS(Int)= 0.00013585 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00013585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91275 0.00043 0.00001 -0.02702 -0.02702 2.88573 R2 2.68022 -0.00058 0.00000 -0.00991 -0.00991 2.67031 R3 2.07011 0.00034 -0.00000 0.00381 0.00381 2.07393 R4 2.06949 0.00019 -0.00000 0.00152 0.00152 2.07101 R5 2.70298 0.00045 -0.00000 -0.00148 -0.00148 2.70150 R6 2.06844 0.00015 -0.00000 0.00317 0.00317 2.07160 R7 2.06897 0.00030 -0.00000 0.00552 0.00552 2.07449 R8 1.81725 -0.00022 0.00000 -0.00035 -0.00035 1.81690 R9 1.82579 0.00044 -0.00000 -0.00012 -0.00012 1.82567 A1 1.97801 0.00147 -0.00000 -0.00345 -0.00367 1.97434 A2 1.93464 -0.00154 -0.00000 0.01471 0.01480 1.94944 A3 1.92262 -0.00357 -0.00000 -0.03042 -0.03058 1.89203 A4 1.90642 -0.00040 -0.00000 -0.00328 -0.00327 1.90315 A5 1.88861 0.00057 -0.00000 -0.00810 -0.00853 1.88008 A6 1.82692 0.00369 0.00001 0.03287 0.03306 1.85998 A7 1.88729 0.00015 0.00000 -0.02741 -0.02755 1.85975 A8 1.93432 -0.00226 -0.00000 -0.01421 -0.01419 1.92013 A9 1.94425 -0.00149 -0.00000 0.00189 0.00186 1.94611 A10 1.90801 0.00140 -0.00000 0.01757 0.01725 1.92526 A11 1.92213 0.00023 -0.00000 0.00326 0.00311 1.92524 A12 1.86789 0.00201 0.00000 0.01990 0.01983 1.88773 A13 1.92279 -0.00187 -0.00000 -0.02087 -0.02088 1.90192 A14 1.87338 0.00049 0.00000 -0.01361 -0.01360 1.85978 D1 0.30231 0.00062 -0.00001 0.27956 0.27938 0.58169 D2 2.39335 0.00108 -0.00001 0.27545 0.27544 2.66879 D3 -1.81214 0.00116 -0.00001 0.29232 0.29216 -1.51998 D4 -1.84852 0.00124 -0.00000 0.27516 0.27505 -1.57348 D5 0.24251 0.00170 -0.00000 0.27106 0.27111 0.51362 D6 2.32021 0.00178 -0.00000 0.28792 0.28783 2.60804 D7 2.42097 -0.00023 -0.00001 0.24454 0.24462 2.66559 D8 -1.77118 0.00023 -0.00001 0.24043 0.24069 -1.53050 D9 0.30651 0.00030 -0.00001 0.25730 0.25741 0.56392 D10 -0.08216 -0.00165 0.00001 -0.16427 -0.16424 -0.24639 D11 2.08413 -0.00292 0.00000 -0.15007 -0.15007 1.93406 D12 -2.21980 0.00152 0.00001 -0.11734 -0.11736 -2.33716 D13 -3.10844 0.00035 -0.00000 0.06991 0.06979 -3.03866 D14 1.06724 0.00217 -0.00000 0.09331 0.09352 1.16077 D15 -0.98032 -0.00124 -0.00000 0.05681 0.05671 -0.92361 Item Value Threshold Converged? Maximum Force 0.003690 0.000450 NO RMS Force 0.001454 0.000300 NO Maximum Displacement 0.292631 0.001800 NO RMS Displacement 0.122904 0.001200 NO Predicted change in Energy=-2.791607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042075 0.032975 0.018110 2 6 0 -0.007803 -0.029185 1.543093 3 8 0 1.319823 0.231016 2.005030 4 1 0 1.348603 0.109143 2.958301 5 1 0 -0.699803 0.729383 1.927106 6 1 0 -0.347855 -1.011896 1.894871 7 8 0 1.267944 -0.423821 -0.516059 8 1 0 1.890619 -0.466794 0.221359 9 1 0 -0.154711 1.046788 -0.353248 10 1 0 -0.754185 -0.605900 -0.380475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527064 0.000000 3 O 2.370592 1.429574 0.000000 4 H 3.218312 1.965142 0.961461 0.000000 5 H 2.163246 1.096246 2.081665 2.375716 0.000000 6 H 2.183124 1.097772 2.082814 2.294685 1.776783 7 O 1.413066 2.454257 2.605263 3.515926 3.342300 8 H 1.925666 2.354249 1.998557 2.848918 3.324259 9 H 1.097474 2.185271 2.898484 3.755727 2.365985 10 H 1.095930 2.142382 3.269950 4.010041 2.666621 6 7 8 9 10 6 H 0.000000 7 O 2.961288 0.000000 8 H 2.847550 0.966103 0.000000 9 H 3.054427 2.052596 2.608540 0.000000 10 H 2.346729 2.034832 2.715979 1.758263 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 -0.779343 0.614302 -0.149863 2 6 0 0.715971 0.660850 0.156394 3 8 0 1.235240 -0.635162 -0.150840 4 1 0 2.157955 -0.673647 0.116598 5 1 0 1.202498 1.422557 -0.463969 6 1 0 0.903536 0.906555 1.209746 7 8 0 -1.357856 -0.650432 0.100186 8 1 0 -0.625940 -1.273013 0.200423 9 1 0 -0.990388 0.905924 -1.186621 10 1 0 -1.286502 1.345464 0.489866 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4593960 6.1759317 4.6861949 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 134.1603468983 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= 1.02D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999969 -0.001240 0.006650 0.004001 Ang= -0.90 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) = -230.334768936 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0036 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 -0.007801619 -0.000399146 -0.007545107 2 6 -0.000070966 0.000917320 0.001263940 3 8 0.000125465 0.001896521 0.003952008 4 1 0.001305161 -0.000324252 0.000611028 5 1 -0.000726960 -0.001011848 -0.001145722 6 1 0.002250538 0.000175130 -0.001714771 7 8 0.001351939 -0.005955309 0.001341812 8 1 0.002420848 0.002233439 -0.000940021 9 1 0.002074410 0.001074277 0.003847431 10 1 -0.000928816 0.001393869 0.000329401 ------------------------------------------------------------------- Cartesian Forces: Max 0.007801619 RMS 0.002749009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006249101 RMS 0.002015494 Search for a local minimum. Step number 15 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 7 14 15 DE= -3.39D-03 DEPred=-2.79D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-01 DXNew= 1.4270D+00 2.5823D+00 Trust test= 1.21D+00 RLast= 8.61D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00854 0.01331 0.04351 0.05441 Eigenvalues --- 0.05492 0.06295 0.10629 0.10986 0.13541 Eigenvalues --- 0.14869 0.17185 0.18635 0.21981 0.29847 Eigenvalues --- 0.34098 0.34154 0.34168 0.35633 0.39323 Eigenvalues --- 0.44715 0.54388 0.54929 4.21443 RFO step: Lambda=-4.08911488D-03 EMin= 6.49002905D-07 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08987085 RMS(Int)= 0.03651809 Iteration 2 RMS(Cart)= 0.03289356 RMS(Int)= 0.00072285 Iteration 3 RMS(Cart)= 0.00071696 RMS(Int)= 0.00027972 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00027972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88573 0.00280 0.00000 -0.01067 -0.01067 2.87506 R2 2.67031 0.00432 0.00000 -0.00620 -0.00620 2.66411 R3 2.07393 -0.00068 0.00000 -0.00100 -0.00100 2.07293 R4 2.07101 -0.00026 0.00000 -0.00155 -0.00155 2.06946 R5 2.70150 0.00309 0.00000 0.00350 0.00350 2.70500 R6 2.07160 -0.00064 0.00000 0.00122 0.00122 2.07283 R7 2.07449 -0.00140 0.00000 0.00161 0.00161 2.07609 R8 1.81690 0.00069 0.00000 0.00041 0.00041 1.81731 R9 1.82567 0.00074 0.00000 0.00284 0.00284 1.82851 A1 1.97434 -0.00070 0.00000 -0.00666 -0.00708 1.96726 A2 1.94944 -0.00285 0.00000 -0.01082 -0.01076 1.93868 A3 1.89203 -0.00015 0.00000 -0.04843 -0.04874 1.84329 A4 1.90315 0.00215 0.00000 -0.00320 -0.00334 1.89980 A5 1.88008 0.00048 0.00000 -0.00438 -0.00528 1.87480 A6 1.85998 0.00130 0.00000 0.07882 0.07895 1.93893 A7 1.85975 0.00625 0.00000 -0.01696 -0.01715 1.84259 A8 1.92013 -0.00181 0.00000 -0.03225 -0.03219 1.88794 A9 1.94611 -0.00290 0.00000 -0.02419 -0.02438 1.92173 A10 1.92526 -0.00174 0.00000 0.02899 0.02856 1.95382 A11 1.92524 -0.00140 0.00000 0.00248 0.00186 1.92710 A12 1.88773 0.00152 0.00000 0.04119 0.04066 1.92838 A13 1.90192 0.00217 0.00000 -0.01784 -0.01784 1.88407 A14 1.85978 0.00290 0.00000 -0.00259 -0.00259 1.85719 D1 0.58169 0.00114 0.00000 0.26414 0.26396 0.84565 D2 2.66879 0.00174 0.00000 0.27119 0.27104 2.93982 D3 -1.51998 0.00057 0.00000 0.28575 0.28546 -1.23452 D4 -1.57348 0.00104 0.00000 0.28182 0.28176 -1.29172 D5 0.51362 0.00164 0.00000 0.28887 0.28884 0.80245 D6 2.60804 0.00047 0.00000 0.30343 0.30326 2.91129 D7 2.66559 0.00119 0.00000 0.22169 0.22202 2.88761 D8 -1.53050 0.00180 0.00000 0.22874 0.22910 -1.30139 D9 0.56392 0.00063 0.00000 0.24330 0.24352 0.80744 D10 -0.24639 -0.00095 0.00000 -0.24062 -0.24062 -0.48701 D11 1.93406 -0.00354 0.00000 -0.26194 -0.26203 1.67203 D12 -2.33716 -0.00065 0.00000 -0.17314 -0.17305 -2.51021 D13 -3.03866 0.00066 0.00000 0.08077 0.08061 -2.95805 D14 1.16077 0.00008 0.00000 0.11356 0.11409 1.27485 D15 -0.92361 0.00018 0.00000 0.04254 0.04217 -0.88144 Item Value Threshold Converged? Maximum Force 0.006249 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.323087 0.001800 NO RMS Displacement 0.119508 0.001200 NO Predicted change in Energy=-3.746357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049319 0.053482 0.029951 2 6 0 -0.012041 -0.045187 1.546926 3 8 0 1.277220 0.368408 2.011389 4 1 0 1.334290 0.163111 2.949163 5 1 0 -0.808424 0.620780 1.901100 6 1 0 -0.214253 -1.081599 1.850124 7 8 0 1.199752 -0.557466 -0.509252 8 1 0 1.882328 -0.506515 0.174677 9 1 0 0.016259 1.099416 -0.299014 10 1 0 -0.819745 -0.502720 -0.336977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521418 0.000000 3 O 2.352237 1.431427 0.000000 4 H 3.191390 1.955062 0.961677 0.000000 5 H 2.135123 1.096894 2.103750 2.428810 0.000000 6 H 2.161229 1.098622 2.086389 2.270501 1.803810 7 O 1.409784 2.441053 2.686424 3.535246 3.351243 8 H 1.922098 2.384225 2.122536 2.906290 3.389908 9 H 1.096945 2.172190 2.731732 3.628295 2.397853 10 H 1.095112 2.100194 3.266642 3.985212 2.504270 6 7 8 9 10 6 H 0.000000 7 O 2.800139 0.000000 8 H 2.744722 0.967608 0.000000 9 H 3.070629 2.046977 2.507112 0.000000 10 H 2.342037 2.027571 2.750091 1.807535 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 -0.751992 0.591883 -0.221096 2 6 0 0.703516 0.636262 0.219631 3 8 0 1.269610 -0.610446 -0.197786 4 1 0 2.138748 -0.691211 0.205823 5 1 0 1.184249 1.490220 -0.273145 6 1 0 0.764482 0.738253 1.311807 7 8 0 -1.394988 -0.608444 0.143956 8 1 0 -0.705842 -1.286487 0.183945 9 1 0 -0.839802 0.725135 -1.306372 10 1 0 -1.247955 1.406339 0.317375 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8218178 5.9575002 4.7073688 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 134.0729538179 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-1704971/373223/Gau-1149806.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999942 0.000499 0.010143 0.003476 Ang= 1.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.337394650 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0036 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 -0.007021128 -0.004497799 0.000856023 2 6 0.004796025 0.002437402 -0.008425442 3 8 -0.003161124 0.000178984 0.006867625 4 1 0.003036728 0.000949146 0.001125605 5 1 0.000833793 -0.001989339 0.003117489 6 1 -0.000013978 0.002545193 0.000355459 7 8 0.004983374 -0.007297902 0.002062021 8 1 0.001117295 0.001913211 -0.002397298 9 1 -0.003747874 -0.000250630 0.002044488 10 1 -0.000823111 0.006011735 -0.005605971 ------------------------------------------------------------------- Cartesian Forces: Max 0.008425442 RMS 0.003826575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008874063 RMS 0.003195570 Search for a local minimum. Step number 16 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 15 16 DE= -2.63D-03 DEPred=-3.75D-03 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 9.12D-01 DXNew= 2.4000D+00 2.7364D+00 Trust test= 7.01D-01 RLast= 9.12D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00585 0.01322 0.03354 0.05495 Eigenvalues --- 0.05682 0.06193 0.09880 0.10538 0.13339 Eigenvalues --- 0.14954 0.16740 0.18677 0.21864 0.29991 Eigenvalues --- 0.34106 0.34157 0.34169 0.35492 0.39368 Eigenvalues --- 0.44706 0.54432 0.54929 4.10436 RFO step: Lambda=-8.75726068D-04 EMin= 8.93740031D-06 Quartic linear search produced a step of 0.16721. Iteration 1 RMS(Cart)= 0.10737965 RMS(Int)= 0.04344551 Iteration 2 RMS(Cart)= 0.05192987 RMS(Int)= 0.00132410 Iteration 3 RMS(Cart)= 0.00145955 RMS(Int)= 0.00069106 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00069106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87506 0.00254 -0.00178 -0.07249 -0.07427 2.80079 R2 2.66411 0.00744 -0.00104 -0.01774 -0.01878 2.64533 R3 2.07293 -0.00074 -0.00017 0.01879 0.01863 2.09155 R4 2.06946 -0.00052 -0.00026 0.01015 0.00989 2.07935 R5 2.70500 0.00281 0.00059 -0.01616 -0.01558 2.68943 R6 2.07283 -0.00081 0.00020 0.00905 0.00925 2.08208 R7 2.07609 -0.00230 0.00027 0.01579 0.01606 2.09215 R8 1.81731 0.00108 0.00007 -0.00286 -0.00279 1.81452 R9 1.82851 -0.00080 0.00048 -0.00987 -0.00939 1.81912 A1 1.96726 -0.00367 -0.00118 0.00488 0.00279 1.97006 A2 1.93868 -0.00244 -0.00180 0.07529 0.07279 2.01146 A3 1.84329 0.00658 -0.00815 0.03549 0.02746 1.87075 A4 1.89980 0.00415 -0.00056 0.00046 -0.00188 1.89793 A5 1.87480 -0.00064 -0.00088 -0.01919 -0.02037 1.85443 A6 1.93893 -0.00410 0.01320 -0.10319 -0.09049 1.84844 A7 1.84259 0.00887 -0.00287 -0.05528 -0.05744 1.78516 A8 1.88794 0.00147 -0.00538 0.04328 0.03668 1.92462 A9 1.92173 -0.00187 -0.00408 0.07458 0.06986 1.99159 A10 1.95382 -0.00477 0.00478 -0.02033 -0.01508 1.93874 A11 1.92710 -0.00231 0.00031 0.00252 0.00390 1.93100 A12 1.92838 -0.00093 0.00680 -0.04130 -0.03652 1.89186 A13 1.88407 0.00581 -0.00298 -0.02628 -0.02926 1.85481 A14 1.85719 0.00234 -0.00043 -0.04815 -0.04858 1.80860 D1 0.84565 0.00095 0.04414 0.27320 0.31759 1.16323 D2 2.93982 0.00090 0.04532 0.24170 0.28673 -3.05664 D3 -1.23452 -0.00043 0.04773 0.26293 0.31186 -0.92266 D4 -1.29172 0.00001 0.04711 0.21326 0.25981 -1.03191 D5 0.80245 -0.00003 0.04830 0.18176 0.22895 1.03140 D6 2.91129 -0.00137 0.05071 0.20300 0.25408 -3.11781 D7 2.88761 0.00226 0.03712 0.27437 0.31141 -3.08416 D8 -1.30139 0.00222 0.03831 0.24287 0.28055 -1.02084 D9 0.80744 0.00088 0.04072 0.26410 0.30568 1.11313 D10 -0.48701 0.00105 -0.04023 0.01004 -0.03005 -0.51706 D11 1.67203 -0.00159 -0.04381 0.11047 0.06590 1.73793 D12 -2.51021 -0.00453 -0.02894 -0.02398 -0.05230 -2.56251 D13 -2.95805 0.00097 0.01348 0.04400 0.05772 -2.90033 D14 1.27485 -0.00362 0.01908 0.03589 0.05474 1.32959 D15 -0.88144 0.00268 0.00705 0.10195 0.10899 -0.77245 Item Value Threshold Converged? Maximum Force 0.008874 0.000450 NO RMS Force 0.003196 0.000300 NO Maximum Displacement 0.356722 0.001800 NO RMS Displacement 0.148900 0.001200 NO Predicted change in Energy=-9.351257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086576 0.091045 0.065918 2 6 0 -0.000928 -0.085973 1.534820 3 8 0 1.196800 0.535964 1.986585 4 1 0 1.311333 0.266772 2.901137 5 1 0 -0.889675 0.432010 1.929488 6 1 0 -0.038869 -1.143125 1.861471 7 8 0 1.136391 -0.635514 -0.508166 8 1 0 1.794457 -0.675807 0.193259 9 1 0 0.149341 1.140453 -0.280225 10 1 0 -0.840720 -0.314116 -0.366199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482115 0.000000 3 O 2.262634 1.423184 0.000000 4 H 3.093441 1.926988 0.960202 0.000000 5 H 2.131247 1.101789 2.089844 2.411606 0.000000 6 H 2.182412 1.107119 2.088510 2.211733 1.791521 7 O 1.399847 2.401933 2.756772 3.531016 3.344653 8 H 1.876468 2.317563 2.245351 2.907657 3.383240 9 H 1.106802 2.195698 2.569242 3.497801 2.542494 10 H 1.100345 2.090735 3.226410 3.955282 2.414390 6 7 8 9 10 6 H 0.000000 7 O 2.693341 0.000000 8 H 2.522380 0.962638 0.000000 9 H 3.136401 2.044574 2.495875 0.000000 10 H 2.508533 2.008088 2.718082 1.761642 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 -0.683393 0.544443 -0.287338 2 6 0 0.675679 0.587719 0.302335 3 8 0 1.285624 -0.569828 -0.257580 4 1 0 2.087039 -0.723182 0.248587 5 1 0 1.199845 1.503937 -0.013474 6 1 0 0.690501 0.540315 1.408339 7 8 0 -1.438441 -0.544060 0.165029 8 1 0 -0.776417 -1.217885 0.350376 9 1 0 -0.719081 0.566931 -1.393336 10 1 0 -1.213064 1.448019 0.049941 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6725380 5.7936765 4.8502111 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 135.1030212310 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= 9.77D-05 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999911 -0.001659 0.010567 0.007966 Ang= -1.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.332656801 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0031 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 -0.034081080 -0.006698983 -0.032107040 2 6 -0.001216289 0.011991861 0.007117639 3 8 0.005471632 -0.003671338 0.018586653 4 1 0.006651607 0.003692332 0.004502610 5 1 0.002080411 -0.001261622 -0.000581287 6 1 -0.000263046 0.005158852 -0.007785810 7 8 0.011598934 -0.008960236 0.002684097 8 1 0.010021886 -0.000291122 -0.003909270 9 1 -0.000772517 -0.002337608 0.013223151 10 1 0.000508462 0.002377864 -0.001730744 ------------------------------------------------------------------- Cartesian Forces: Max 0.034081080 RMS 0.010834277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027977548 RMS 0.009254131 Search for a local minimum. Step number 17 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 17 16 DE= 4.74D-03 DEPred=-9.35D-04 R=-5.07D+00 Trust test=-5.07D+00 RLast= 8.92D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00504 0.01339 0.04739 0.05264 Eigenvalues --- 0.05983 0.06741 0.10394 0.10735 0.13142 Eigenvalues --- 0.13417 0.16587 0.18710 0.21745 0.29505 Eigenvalues --- 0.34056 0.34139 0.34237 0.35803 0.39046 Eigenvalues --- 0.44759 0.53943 0.54890 2.94659 RFO step: Lambda=-2.19734645D-03 EMin= 4.20928906D-04 Quartic linear search produced a step of -0.90371. Iteration 1 RMS(Cart)= 0.13121736 RMS(Int)= 0.08079588 Iteration 2 RMS(Cart)= 0.06393869 RMS(Int)= 0.02016680 Iteration 3 RMS(Cart)= 0.01595441 RMS(Int)= 0.00110165 Iteration 4 RMS(Cart)= 0.00053417 RMS(Int)= 0.00092163 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00092162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80079 0.01899 0.06712 -0.02625 0.04087 2.84166 R2 2.64533 0.02152 0.01697 0.00110 0.01807 2.66340 R3 2.09155 -0.00640 -0.01683 0.01964 0.00281 2.09436 R4 2.07935 -0.00062 -0.00894 0.00411 -0.00483 2.07452 R5 2.68943 0.01754 0.01408 -0.01205 0.00202 2.69145 R6 2.08208 -0.00248 -0.00836 0.00975 0.00139 2.08347 R7 2.09215 -0.00721 -0.01451 0.00742 -0.00709 2.08506 R8 1.81452 0.00405 0.00252 -0.00443 -0.00191 1.81261 R9 1.81912 0.00402 0.00849 -0.01240 -0.00392 1.81520 A1 1.97006 0.00041 -0.00252 0.00509 0.00107 1.97112 A2 2.01146 -0.01261 -0.06578 -0.05721 -0.12337 1.88810 A3 1.87075 0.00398 -0.02481 0.05231 0.02839 1.89914 A4 1.89793 0.00596 0.00170 -0.00171 -0.00287 1.89505 A5 1.85443 0.00106 0.01841 -0.02252 -0.00423 1.85019 A6 1.84844 0.00228 0.08178 0.02921 0.11315 1.96159 A7 1.78516 0.02798 0.05191 -0.02710 0.02408 1.80924 A8 1.92462 -0.00394 -0.03315 0.02056 -0.01185 1.91277 A9 1.99159 -0.01309 -0.06313 -0.00460 -0.06744 1.92415 A10 1.93874 -0.00748 0.01363 0.00216 0.01532 1.95406 A11 1.93100 -0.00773 -0.00353 -0.01317 -0.01801 1.91299 A12 1.89186 0.00451 0.03300 0.01981 0.05419 1.94605 A13 1.85481 0.01419 0.02645 -0.02512 0.00132 1.85613 A14 1.80860 0.01558 0.04391 -0.04646 -0.00255 1.80605 D1 1.16323 -0.00393 -0.28701 -0.00351 -0.28953 0.87371 D2 -3.05664 0.00068 -0.25912 -0.00638 -0.26420 2.96235 D3 -0.92266 -0.00584 -0.28183 0.03196 -0.24985 -1.17252 D4 -1.03191 -0.00179 -0.23479 0.04357 -0.19236 -1.22428 D5 1.03140 0.00281 -0.20690 0.04070 -0.16704 0.86436 D6 -3.11781 -0.00371 -0.22961 0.07904 -0.15269 3.01268 D7 -3.08416 0.00009 -0.28143 0.00466 -0.27594 2.92308 D8 -1.02084 0.00470 -0.25354 0.00179 -0.25062 -1.27146 D9 1.11313 -0.00182 -0.27625 0.04013 -0.23627 0.87686 D10 -0.51706 0.00277 0.02715 -0.42640 -0.39901 -0.91607 D11 1.73793 -0.00888 -0.05955 -0.50035 -0.56000 1.17793 D12 -2.56251 -0.00295 0.04726 -0.47864 -0.43151 -2.99402 D13 -2.90033 0.00302 -0.05216 0.12616 0.07388 -2.82645 D14 1.32959 -0.00442 -0.04947 0.11619 0.06693 1.39652 D15 -0.77245 0.00003 -0.09850 0.09859 0.00001 -0.77244 Item Value Threshold Converged? Maximum Force 0.027978 0.000450 NO RMS Force 0.009254 0.000300 NO Maximum Displacement 0.717921 0.001800 NO RMS Displacement 0.196045 0.001200 NO Predicted change in Energy=-2.059554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051516 0.005501 0.060060 2 6 0 -0.043288 -0.036075 1.560233 3 8 0 1.252125 0.370407 1.990554 4 1 0 1.333502 0.089870 2.904188 5 1 0 -0.827941 0.659677 1.900536 6 1 0 -0.240538 -1.066487 1.901940 7 8 0 1.179040 -0.677769 -0.438202 8 1 0 1.908769 -0.295899 0.056122 9 1 0 0.114822 1.066728 -0.253142 10 1 0 -0.823302 -0.504244 -0.364201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503741 0.000000 3 O 2.302482 1.424254 0.000000 4 H 3.120844 1.928115 0.959192 0.000000 5 H 2.142135 1.102523 2.102013 2.450273 0.000000 6 H 2.151040 1.103367 2.073779 2.195282 1.823373 7 O 1.409409 2.428909 2.646293 3.432884 3.359528 8 H 1.881554 2.477981 2.148761 2.931080 3.435779 9 H 1.108290 2.128263 2.610075 3.522522 2.385963 10 H 1.097791 2.128626 3.258417 3.960699 2.546324 6 7 8 9 10 6 H 0.000000 7 O 2.764519 0.000000 8 H 2.936047 0.960565 0.000000 9 H 3.053074 2.051848 2.273905 0.000000 10 H 2.406475 2.011208 2.772055 1.833130 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 -0.719731 0.593213 -0.228840 2 6 0 0.717356 0.639034 0.211523 3 8 0 1.232815 -0.626419 -0.190262 4 1 0 2.040326 -0.760149 0.309830 5 1 0 1.232306 1.473071 -0.293220 6 1 0 0.777529 0.731687 1.309345 7 8 0 -1.385535 -0.576280 0.189997 8 1 0 -0.811951 -1.282778 -0.117488 9 1 0 -0.743639 0.635836 -1.336051 10 1 0 -1.258558 1.430443 0.233606 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8172347 6.1155385 4.8284685 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 134.9427416727 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= 1.11D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999913 0.007652 0.002307 0.010510 Ang= 1.51 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999915 0.009581 -0.008502 0.002454 Ang= 1.49 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) = -230.336499027 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0034 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 -0.012301412 0.003104033 -0.013763326 2 6 0.003032995 -0.005953871 -0.003073405 3 8 -0.000615180 0.003624931 0.013095251 4 1 0.006503709 0.002163224 0.003683178 5 1 0.002364708 -0.004651987 0.001315280 6 1 -0.002028439 0.005661002 -0.000291969 7 8 0.000280643 -0.003496951 0.000376959 8 1 0.009081816 -0.002867920 0.001285852 9 1 -0.007136889 -0.006118170 -0.000607396 10 1 0.000818049 0.008535710 -0.002020424 ------------------------------------------------------------------- Cartesian Forces: Max 0.013763326 RMS 0.005734087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017245323 RMS 0.006365057 Search for a local minimum. Step number 18 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 18 16 DE= 8.96D-04 DEPred=-2.06D-03 R=-4.35D-01 Trust test=-4.35D-01 RLast= 8.67D-01 DXMaxT set to 6.00D-01 ITU= -1 -1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62666. Iteration 1 RMS(Cart)= 0.04631745 RMS(Int)= 0.02715419 Iteration 2 RMS(Cart)= 0.02206446 RMS(Int)= 0.00116309 Iteration 3 RMS(Cart)= 0.00108609 RMS(Int)= 0.00006251 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00006250 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84166 0.01409 0.02093 0.00000 0.02093 2.86259 R2 2.66340 0.00999 0.00044 0.00000 0.00044 2.66384 R3 2.09436 -0.00609 -0.01343 0.00000 -0.01343 2.08093 R4 2.07452 -0.00383 -0.00317 0.00000 -0.00317 2.07135 R5 2.69145 0.01208 0.00849 0.00000 0.00849 2.69994 R6 2.08347 -0.00421 -0.00667 0.00000 -0.00667 2.07680 R7 2.08506 -0.00501 -0.00562 0.00000 -0.00562 2.07944 R8 1.81261 0.00343 0.00294 0.00000 0.00294 1.81555 R9 1.81520 0.00642 0.00834 0.00000 0.00834 1.82354 A1 1.97112 -0.00604 -0.00242 0.00000 -0.00232 1.96881 A2 1.88810 0.00140 0.03170 0.00000 0.03169 1.91979 A3 1.89914 0.00437 -0.03499 0.00000 -0.03506 1.86408 A4 1.89505 0.00503 0.00298 0.00000 0.00312 1.89818 A5 1.85019 0.00080 0.01542 0.00000 0.01551 1.86571 A6 1.96159 -0.00590 -0.01420 0.00000 -0.01435 1.94725 A7 1.80924 0.01725 0.02090 0.00000 0.02093 1.83017 A8 1.91277 -0.00216 -0.01556 0.00000 -0.01553 1.89724 A9 1.92415 -0.00254 -0.00152 0.00000 -0.00140 1.92276 A10 1.95406 -0.00784 -0.00015 0.00000 -0.00021 1.95385 A11 1.91299 -0.00262 0.00884 0.00000 0.00889 1.92189 A12 1.94605 -0.00097 -0.01107 0.00000 -0.01100 1.93505 A13 1.85613 0.01262 0.01751 0.00000 0.01751 1.87364 A14 1.80605 0.01252 0.03205 0.00000 0.03205 1.83810 D1 0.87371 0.00431 -0.01758 0.00000 -0.01762 0.85609 D2 2.96235 0.00358 -0.01412 0.00000 -0.01408 2.94827 D3 -1.17252 -0.00078 -0.03886 0.00000 -0.03887 -1.21139 D4 -1.22428 0.00084 -0.04226 0.00000 -0.04221 -1.26649 D5 0.86436 0.00010 -0.03880 0.00000 -0.03867 0.82569 D6 3.01268 -0.00426 -0.06354 0.00000 -0.06347 2.94922 D7 2.92308 0.00452 -0.02223 0.00000 -0.02233 2.90075 D8 -1.27146 0.00379 -0.01876 0.00000 -0.01879 -1.29025 D9 0.87686 -0.00057 -0.04350 0.00000 -0.04358 0.83327 D10 -0.91607 0.00148 0.26887 0.00000 0.26890 -0.64717 D11 1.17793 0.00285 0.30964 0.00000 0.30966 1.48758 D12 -2.99402 -0.00098 0.30319 0.00000 0.30314 -2.69088 D13 -2.82645 -0.00076 -0.08247 0.00000 -0.08243 -2.90888 D14 1.39652 -0.00446 -0.07624 0.00000 -0.07622 1.32030 D15 -0.77244 0.00424 -0.06830 0.00000 -0.06837 -0.84081 Item Value Threshold Converged? Maximum Force 0.017245 0.000450 NO RMS Force 0.006365 0.000300 NO Maximum Displacement 0.237958 0.001800 NO RMS Displacement 0.064507 0.001200 NO Predicted change in Energy=-5.300269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048087 0.034632 0.039845 2 6 0 -0.023274 -0.042294 1.551025 3 8 0 1.269402 0.368171 2.000280 4 1 0 1.337135 0.134855 2.929805 5 1 0 -0.814254 0.635457 1.901446 6 1 0 -0.223760 -1.076436 1.869180 7 8 0 1.188922 -0.604553 -0.486494 8 1 0 1.896814 -0.421821 0.143332 9 1 0 0.050888 1.087143 -0.283901 10 1 0 -0.825255 -0.503445 -0.346430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514818 0.000000 3 O 2.333702 1.428749 0.000000 4 H 3.166000 1.945027 0.960750 0.000000 5 H 2.137798 1.098996 2.103053 2.436514 0.000000 6 H 2.157507 1.100393 2.081732 2.242442 1.811160 7 O 1.409644 2.436604 2.671463 3.498541 3.354489 8 H 1.907054 2.410888 2.113289 2.896129 3.399809 9 H 1.101181 2.155941 2.686853 3.590151 2.393373 10 H 1.096112 2.110965 3.264101 3.977069 2.519954 6 7 8 9 10 6 H 0.000000 7 O 2.787031 0.000000 8 H 2.811389 0.964978 0.000000 9 H 3.064680 2.048902 2.422177 0.000000 10 H 2.366229 2.021571 2.766982 1.817005 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 -0.740918 0.592110 -0.223957 2 6 0 0.707672 0.638166 0.216656 3 8 0 1.255888 -0.615402 -0.194864 4 1 0 2.103883 -0.715678 0.245465 5 1 0 1.200576 1.485168 -0.280762 6 1 0 0.768387 0.736826 1.310935 7 8 0 -1.391651 -0.597483 0.161415 8 1 0 -0.728685 -1.292420 0.068019 9 1 0 -0.804867 0.692037 -1.318728 10 1 0 -1.253719 1.415496 0.286466 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8217040 6.0193197 4.7518610 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 134.4125905187 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 0.002779 0.000852 0.003307 Ang= 0.50 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999961 -0.004820 -0.001405 -0.007212 Ang= -1.01 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) = -230.337837352 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 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 -0.008798100 -0.001058091 -0.004759395 2 6 0.004013458 -0.001042416 -0.006678301 3 8 -0.002177984 0.001432159 0.009067802 4 1 0.004364153 0.001416380 0.002056210 5 1 0.001494827 -0.002938690 0.002409652 6 1 -0.000714762 0.003741954 0.000148610 7 8 0.002866310 -0.006090769 0.001631411 8 1 0.003870261 -0.000028854 -0.000759718 9 1 -0.005053188 -0.002365587 0.001245007 10 1 0.000135025 0.006933914 -0.004361278 ------------------------------------------------------------------- Cartesian Forces: Max 0.009067802 RMS 0.003965747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011465973 RMS 0.004074492 Search for a local minimum. Step number 19 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 18 16 19 ITU= 0 -1 -1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00671 0.01346 0.05132 0.05598 Eigenvalues --- 0.06125 0.06860 0.09078 0.10567 0.12857 Eigenvalues --- 0.13341 0.16436 0.18672 0.22486 0.28489 Eigenvalues --- 0.34059 0.34185 0.34251 0.35795 0.38974 Eigenvalues --- 0.45275 0.54184 0.54884 2.48825 RFO step: Lambda=-6.44098518D-04 EMin= 3.60648916D-03 Quartic linear search produced a step of 0.00964. Iteration 1 RMS(Cart)= 0.03626458 RMS(Int)= 0.00075211 Iteration 2 RMS(Cart)= 0.00077734 RMS(Int)= 0.00002902 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00002902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86259 0.00653 -0.00012 -0.00336 -0.00348 2.85911 R2 2.66384 0.00790 -0.00000 -0.00133 -0.00133 2.66251 R3 2.08093 -0.00264 0.00008 0.00229 0.00236 2.08329 R4 2.07135 -0.00197 0.00002 -0.00150 -0.00148 2.06987 R5 2.69994 0.00629 -0.00005 -0.00082 -0.00087 2.69908 R6 2.07680 -0.00212 0.00004 0.00103 0.00107 2.07787 R7 2.07944 -0.00334 0.00003 0.00135 0.00138 2.08082 R8 1.81555 0.00195 -0.00002 -0.00051 -0.00053 1.81502 R9 1.82354 0.00234 -0.00005 -0.00132 -0.00136 1.82218 A1 1.96881 -0.00509 0.00001 -0.01147 -0.01144 1.95737 A2 1.91979 -0.00101 -0.00018 0.00329 0.00306 1.92285 A3 1.86408 0.00602 0.00020 0.01785 0.01802 1.88210 A4 1.89818 0.00482 -0.00002 0.00169 0.00168 1.89985 A5 1.86571 -0.00019 -0.00009 -0.00860 -0.00862 1.85709 A6 1.94725 -0.00477 0.00008 -0.00312 -0.00312 1.94412 A7 1.83017 0.01147 -0.00012 -0.00656 -0.00666 1.82351 A8 1.89724 0.00024 0.00009 0.00904 0.00911 1.90635 A9 1.92276 -0.00204 0.00001 0.00627 0.00626 1.92902 A10 1.95385 -0.00573 0.00000 -0.00426 -0.00424 1.94961 A11 1.92189 -0.00233 -0.00005 0.00083 0.00079 1.92268 A12 1.93505 -0.00097 0.00006 -0.00496 -0.00494 1.93011 A13 1.87364 0.00841 -0.00010 0.00300 0.00290 1.87654 A14 1.83810 0.00532 -0.00018 -0.00799 -0.00817 1.82992 D1 0.85609 0.00225 0.00010 0.07380 0.07393 0.93002 D2 2.94827 0.00190 0.00008 0.06980 0.06988 3.01815 D3 -1.21139 -0.00042 0.00022 0.07337 0.07363 -1.13776 D4 -1.26649 0.00029 0.00024 0.07714 0.07742 -1.18907 D5 0.82569 -0.00007 0.00022 0.07314 0.07337 0.89906 D6 2.94922 -0.00239 0.00037 0.07671 0.07712 3.02634 D7 2.90075 0.00297 0.00013 0.06816 0.06824 2.96900 D8 -1.29025 0.00262 0.00011 0.06415 0.06419 -1.22606 D9 0.83327 0.00030 0.00025 0.06773 0.06795 0.90122 D10 -0.64717 0.00114 -0.00154 -0.01584 -0.01737 -0.66454 D11 1.48758 -0.00012 -0.00178 -0.01811 -0.01989 1.46770 D12 -2.69088 -0.00325 -0.00174 -0.02583 -0.02759 -2.71847 D13 -2.90888 0.00034 0.00047 0.02983 0.03031 -2.87857 D14 1.32030 -0.00383 0.00044 0.02511 0.02555 1.34585 D15 -0.84081 0.00321 0.00039 0.03394 0.03433 -0.80648 Item Value Threshold Converged? Maximum Force 0.011466 0.000450 NO RMS Force 0.004074 0.000300 NO Maximum Displacement 0.085343 0.001800 NO RMS Displacement 0.036283 0.001200 NO Predicted change in Energy=-3.389522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048028 0.042708 0.041385 2 6 0 -0.023952 -0.048956 1.549866 3 8 0 1.251346 0.413332 1.996988 4 1 0 1.346138 0.155027 2.917203 5 1 0 -0.839426 0.592979 1.913118 6 1 0 -0.181881 -1.091777 1.866179 7 8 0 1.171451 -0.630029 -0.478668 8 1 0 1.878233 -0.456136 0.153796 9 1 0 0.087456 1.098367 -0.273866 10 1 0 -0.832688 -0.463807 -0.367912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512976 0.000000 3 O 2.325881 1.428291 0.000000 4 H 3.157219 1.946372 0.960470 0.000000 5 H 2.143305 1.099559 2.100151 2.444724 0.000000 6 H 2.160969 1.101123 2.082452 2.234729 1.809136 7 O 1.408939 2.425198 2.687724 3.489809 3.355595 8 H 1.900298 2.394392 2.132210 2.879768 3.403164 9 H 1.102432 2.157489 2.642100 3.557680 2.428462 10 H 1.095327 2.122269 3.271899 3.990265 2.513949 6 7 8 9 10 6 H 0.000000 7 O 2.746458 0.000000 8 H 2.753246 0.964256 0.000000 9 H 3.073934 2.050449 2.409618 0.000000 10 H 2.410199 2.014068 2.760675 1.815461 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 -0.735533 0.584433 -0.242054 2 6 0 0.698643 0.631126 0.237588 3 8 0 1.265589 -0.600592 -0.211252 4 1 0 2.090699 -0.728978 0.263313 5 1 0 1.202798 1.498620 -0.212202 6 1 0 0.736520 0.688170 1.336581 7 8 0 -1.395096 -0.590810 0.168910 8 1 0 -0.729957 -1.285275 0.097498 9 1 0 -0.770668 0.646551 -1.342173 10 1 0 -1.271992 1.418777 0.222512 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9412856 5.9743302 4.7744831 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 134.4928376402 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.001032 0.002812 -0.000937 Ang= -0.36 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) = -230.338284136 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 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 -0.009359733 -0.001847884 -0.005574364 2 6 0.001904483 0.000498252 -0.005774475 3 8 -0.000734335 0.000535954 0.008955228 4 1 0.004059121 0.001526994 0.002386022 5 1 0.001707986 -0.002664448 0.001652200 6 1 -0.000943606 0.003896725 -0.000936886 7 8 0.003974702 -0.005833157 0.001084095 8 1 0.005262467 -0.000054008 -0.001002563 9 1 -0.005274589 -0.002697984 0.002059370 10 1 -0.000596496 0.006639557 -0.002848627 ------------------------------------------------------------------- Cartesian Forces: Max 0.009359733 RMS 0.003941793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012329471 RMS 0.004190230 Search for a local minimum. Step number 20 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 18 16 19 20 DE= -4.47D-04 DEPred=-3.39D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 1.0091D+00 6.8121D-01 Trust test= 1.32D+00 RLast= 2.27D-01 DXMaxT set to 6.81D-01 ITU= 1 0 -1 -1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00765 0.01344 0.05129 0.05598 Eigenvalues --- 0.05935 0.06689 0.09666 0.10592 0.12953 Eigenvalues --- 0.13689 0.16422 0.19235 0.22406 0.27663 Eigenvalues --- 0.34049 0.34154 0.34200 0.35463 0.38973 Eigenvalues --- 0.45193 0.54136 0.54880 1.75230 RFO step: Lambda=-5.67988557D-04 EMin= 2.95180441D-03 Quartic linear search produced a step of 0.59116. Iteration 1 RMS(Cart)= 0.02936149 RMS(Int)= 0.00105901 Iteration 2 RMS(Cart)= 0.00119779 RMS(Int)= 0.00002788 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00002782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85911 0.00575 -0.00206 -0.00361 -0.00566 2.85345 R2 2.66251 0.01015 -0.00079 0.00304 0.00225 2.66476 R3 2.08329 -0.00336 0.00140 -0.00161 -0.00021 2.08308 R4 2.06987 -0.00153 -0.00088 -0.00338 -0.00426 2.06561 R5 2.69908 0.00719 -0.00051 0.00385 0.00334 2.70242 R6 2.07787 -0.00228 0.00063 -0.00151 -0.00088 2.07699 R7 2.08082 -0.00382 0.00082 -0.00206 -0.00125 2.07957 R8 1.81502 0.00228 -0.00031 0.00054 0.00022 1.81525 R9 1.82218 0.00319 -0.00081 0.00293 0.00213 1.82431 A1 1.95737 -0.00288 -0.00676 -0.00204 -0.00877 1.94861 A2 1.92285 -0.00185 0.00181 0.00004 0.00181 1.92466 A3 1.88210 0.00378 0.01065 0.00119 0.01180 1.89390 A4 1.89985 0.00403 0.00099 0.00470 0.00570 1.90556 A5 1.85709 0.00076 -0.00509 -0.00094 -0.00596 1.85113 A6 1.94412 -0.00390 -0.00185 -0.00313 -0.00505 1.93907 A7 1.82351 0.01233 -0.00394 0.00118 -0.00275 1.82076 A8 1.90635 -0.00043 0.00539 0.00118 0.00655 1.91291 A9 1.92902 -0.00315 0.00370 -0.00208 0.00161 1.93063 A10 1.94961 -0.00530 -0.00250 -0.00210 -0.00459 1.94502 A11 1.92268 -0.00257 0.00047 0.00341 0.00388 1.92656 A12 1.93011 -0.00034 -0.00292 -0.00149 -0.00445 1.92566 A13 1.87654 0.00796 0.00171 0.00510 0.00682 1.88336 A14 1.82992 0.00712 -0.00483 0.00429 -0.00054 1.82938 D1 0.93002 0.00119 0.04370 0.02248 0.06621 0.99622 D2 3.01815 0.00154 0.04131 0.02125 0.06257 3.08072 D3 -1.13776 -0.00119 0.04353 0.01883 0.06239 -1.07537 D4 -1.18907 -0.00069 0.04577 0.01784 0.06363 -1.12545 D5 0.89906 -0.00035 0.04337 0.01661 0.05999 0.95905 D6 3.02634 -0.00308 0.04559 0.01419 0.05981 3.08615 D7 2.96900 0.00283 0.04034 0.02091 0.06121 3.03020 D8 -1.22606 0.00317 0.03795 0.01968 0.05757 -1.16849 D9 0.90122 0.00044 0.04017 0.01726 0.05739 0.95861 D10 -0.66454 0.00057 -0.01027 -0.08518 -0.09541 -0.75995 D11 1.46770 -0.00087 -0.01176 -0.08321 -0.09496 1.37274 D12 -2.71847 -0.00289 -0.01631 -0.08493 -0.10127 -2.81975 D13 -2.87857 0.00053 0.01792 0.03154 0.04947 -2.82910 D14 1.34585 -0.00354 0.01510 0.03050 0.04560 1.39145 D15 -0.80648 0.00246 0.02029 0.03145 0.05174 -0.75474 Item Value Threshold Converged? Maximum Force 0.012329 0.000450 NO RMS Force 0.004190 0.000300 NO Maximum Displacement 0.076369 0.001800 NO RMS Displacement 0.029631 0.001200 NO Predicted change in Energy=-3.713546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049090 0.043378 0.046510 2 6 0 -0.029433 -0.052280 1.551408 3 8 0 1.230991 0.449274 2.003997 4 1 0 1.356121 0.158593 2.910957 5 1 0 -0.862166 0.564810 1.917146 6 1 0 -0.161350 -1.098281 1.866840 7 8 0 1.153238 -0.670441 -0.463185 8 1 0 1.883723 -0.450632 0.128456 9 1 0 0.124099 1.097860 -0.265821 10 1 0 -0.839608 -0.430572 -0.378221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509979 0.000000 3 O 2.322370 1.430057 0.000000 4 H 3.150661 1.952588 0.960588 0.000000 5 H 2.145124 1.099093 2.098141 2.464441 0.000000 6 H 2.158998 1.100463 2.086229 2.229940 1.805421 7 O 1.410132 2.416489 2.710497 3.480416 3.354649 8 H 1.901747 2.417364 2.180263 2.896866 3.430807 9 H 1.102319 2.156088 2.607287 3.534405 2.454018 10 H 1.093074 2.126725 3.276656 3.998379 2.501999 6 7 8 9 10 6 H 0.000000 7 O 2.709281 0.000000 8 H 2.761115 0.965382 0.000000 9 H 3.074533 2.055473 2.376880 0.000000 10 H 2.438476 2.009028 2.770137 1.810379 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 -0.728900 0.577354 -0.258439 2 6 0 0.691044 0.625660 0.252895 3 8 0 1.279345 -0.588401 -0.221468 4 1 0 2.073362 -0.752798 0.293546 5 1 0 1.201589 1.507377 -0.159322 6 1 0 0.706012 0.654613 1.352875 7 8 0 -1.401033 -0.581622 0.181428 8 1 0 -0.762807 -1.296450 0.064591 9 1 0 -0.739266 0.605803 -1.360342 10 1 0 -1.278245 1.423559 0.162238 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0246348 5.9132681 4.7780851 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 134.4090647612 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= 1.18D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.000176 0.002969 0.000010 Ang= -0.34 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) = -230.338834897 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0035 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 -0.008020745 -0.002915655 -0.005887578 2 6 0.001738339 0.002092768 -0.003833466 3 8 -0.000389104 -0.000365303 0.008277476 4 1 0.003249527 0.001530710 0.002196792 5 1 0.001457545 -0.002055196 0.001464218 6 1 -0.000764632 0.003540373 -0.001293932 7 8 0.005226524 -0.004105898 0.000908244 8 1 0.003960640 -0.000827978 -0.001586332 9 1 -0.005037407 -0.002450941 0.002210808 10 1 -0.001420688 0.005557118 -0.002456230 ------------------------------------------------------------------- Cartesian Forces: Max 0.008277476 RMS 0.003551999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012432494 RMS 0.003949667 Search for a local minimum. Step number 21 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 18 19 20 21 DE= -5.51D-04 DEPred=-3.71D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 1.1457D+00 7.9312D-01 Trust test= 1.48D+00 RLast= 2.64D-01 DXMaxT set to 7.93D-01 ITU= 1 1 0 -1 -1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00884 0.01323 0.05136 0.05427 Eigenvalues --- 0.05579 0.06811 0.09579 0.10643 0.12919 Eigenvalues --- 0.13784 0.16490 0.19304 0.22438 0.25740 Eigenvalues --- 0.34050 0.34143 0.34211 0.35012 0.39572 Eigenvalues --- 0.44917 0.54304 0.54865 0.95529 RFO step: Lambda=-7.92139739D-04 EMin= 3.53238364D-03 Quartic linear search produced a step of 1.12003. Iteration 1 RMS(Cart)= 0.03503822 RMS(Int)= 0.00101623 Iteration 2 RMS(Cart)= 0.00100114 RMS(Int)= 0.00004691 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00004689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85345 0.00621 -0.00634 0.00544 -0.00091 2.85254 R2 2.66476 0.00994 0.00252 0.00624 0.00876 2.67352 R3 2.08308 -0.00331 -0.00024 -0.00470 -0.00493 2.07815 R4 2.06561 -0.00030 -0.00477 0.00022 -0.00455 2.06106 R5 2.70242 0.00624 0.00374 0.00189 0.00563 2.70805 R6 2.07699 -0.00177 -0.00099 -0.00144 -0.00243 2.07456 R7 2.07957 -0.00364 -0.00140 -0.00444 -0.00584 2.07373 R8 1.81525 0.00203 0.00025 0.00066 0.00091 1.81615 R9 1.82431 0.00184 0.00238 -0.00056 0.00183 1.82614 A1 1.94861 -0.00106 -0.00982 -0.00246 -0.01223 1.93638 A2 1.92466 -0.00249 0.00203 0.00034 0.00239 1.92706 A3 1.89390 0.00279 0.01322 0.01374 0.02698 1.92088 A4 1.90556 0.00318 0.00639 0.00636 0.01277 1.91833 A5 1.85113 0.00080 -0.00668 0.00763 0.00103 1.85216 A6 1.93907 -0.00317 -0.00566 -0.02589 -0.03155 1.90752 A7 1.82076 0.01243 -0.00308 0.01642 0.01327 1.83403 A8 1.91291 -0.00072 0.00734 0.00971 0.01707 1.92997 A9 1.93063 -0.00350 0.00180 -0.00182 -0.00004 1.93060 A10 1.94502 -0.00496 -0.00514 -0.00879 -0.01408 1.93094 A11 1.92656 -0.00286 0.00435 -0.00099 0.00329 1.92985 A12 1.92566 0.00008 -0.00498 -0.01286 -0.01787 1.90779 A13 1.88336 0.00662 0.00763 0.00846 0.01610 1.89945 A14 1.82938 0.00684 -0.00061 0.00660 0.00599 1.83537 D1 0.99622 0.00046 0.07416 -0.00203 0.07212 1.06834 D2 3.08072 0.00118 0.07008 0.00155 0.07171 -3.13076 D3 -1.07537 -0.00149 0.06988 -0.00929 0.06060 -1.01476 D4 -1.12545 -0.00114 0.07126 -0.00868 0.06255 -1.06290 D5 0.95905 -0.00043 0.06719 -0.00511 0.06214 1.02119 D6 3.08615 -0.00310 0.06699 -0.01595 0.05103 3.13718 D7 3.03020 0.00253 0.06855 0.01425 0.08274 3.11294 D8 -1.16849 0.00325 0.06448 0.01783 0.08233 -1.08616 D9 0.95861 0.00057 0.06428 0.00699 0.07123 1.02984 D10 -0.75995 0.00093 -0.10686 0.05982 -0.04700 -0.80695 D11 1.37274 -0.00073 -0.10636 0.06300 -0.04337 1.32936 D12 -2.81975 -0.00234 -0.11343 0.04002 -0.07344 -2.89318 D13 -2.82910 0.00050 0.05540 0.00096 0.05629 -2.77282 D14 1.39145 -0.00341 0.05107 -0.01570 0.03548 1.42693 D15 -0.75474 0.00198 0.05795 0.00760 0.06553 -0.68921 Item Value Threshold Converged? Maximum Force 0.012432 0.000450 NO RMS Force 0.003950 0.000300 NO Maximum Displacement 0.091835 0.001800 NO RMS Displacement 0.035277 0.001200 NO Predicted change in Energy=-6.265465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048848 0.045857 0.045930 2 6 0 -0.028595 -0.054375 1.550106 3 8 0 1.206301 0.496520 2.024595 4 1 0 1.369049 0.172146 2.914508 5 1 0 -0.881364 0.522019 1.931858 6 1 0 -0.129162 -1.101408 1.862896 7 8 0 1.137246 -0.706025 -0.455697 8 1 0 1.885147 -0.477645 0.112033 9 1 0 0.145022 1.096594 -0.264006 10 1 0 -0.847784 -0.381975 -0.404135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509500 0.000000 3 O 2.336217 1.433036 0.000000 4 H 3.160319 1.966294 0.961067 0.000000 5 H 2.156096 1.097807 2.089879 2.480397 0.000000 6 H 2.156217 1.097373 2.088775 2.229902 1.790552 7 O 1.414767 2.409787 2.757305 3.490443 3.359062 8 H 1.910607 2.430971 2.251161 2.922747 3.458999 9 H 1.099708 2.155429 2.593086 3.529276 2.491069 10 H 1.090664 2.144167 3.299962 4.029242 2.505035 6 7 8 9 10 6 H 0.000000 7 O 2.671327 0.000000 8 H 2.740811 0.966349 0.000000 9 H 3.070847 2.066564 2.376482 0.000000 10 H 2.484639 2.011967 2.782893 1.786468 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 -0.729428 0.571224 -0.271391 2 6 0 0.677881 0.614453 0.272851 3 8 0 1.311075 -0.565895 -0.236499 4 1 0 2.068971 -0.774534 0.316415 5 1 0 1.199417 1.514894 -0.076987 6 1 0 0.668284 0.603950 1.370132 7 8 0 -1.413586 -0.579427 0.186314 8 1 0 -0.792980 -1.309328 0.060125 9 1 0 -0.716079 0.586426 -1.370913 10 1 0 -1.298236 1.427106 0.093949 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1593644 5.7738317 4.7339400 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 133.9823817718 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= 1.23D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.004308 0.003729 -0.002253 Ang= -0.70 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) = -230.339623855 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0036 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 -0.004248819 -0.003160067 -0.004740319 2 6 -0.000201834 0.003711643 0.000145692 3 8 0.000612537 -0.001341141 0.004336743 4 1 0.001259589 0.000961878 0.001413379 5 1 0.000455588 -0.000662255 -0.000076062 6 1 -0.000124187 0.001420187 -0.001571328 7 8 0.004464782 -0.001667323 0.000633867 8 1 0.002317441 -0.000731322 -0.002026555 9 1 -0.002447037 -0.000763093 0.002282786 10 1 -0.002088058 0.002231494 -0.000398203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004740319 RMS 0.002231585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008059670 RMS 0.002537265 Search for a local minimum. Step number 22 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 18 20 21 22 DE= -7.89D-04 DEPred=-6.27D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 1.3339D+00 7.6384D-01 Trust test= 1.26D+00 RLast= 2.55D-01 DXMaxT set to 7.93D-01 ITU= 1 1 1 0 -1 -1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00926 0.01419 0.05079 0.05359 Eigenvalues --- 0.05535 0.06571 0.10475 0.10920 0.12929 Eigenvalues --- 0.13689 0.16673 0.19559 0.22616 0.25016 Eigenvalues --- 0.33820 0.34086 0.34205 0.34948 0.40114 Eigenvalues --- 0.44444 0.53978 0.54925 0.70412 RFO step: Lambda=-3.78299666D-04 EMin= 3.42235127D-03 Quartic linear search produced a step of 0.41316. Iteration 1 RMS(Cart)= 0.02451438 RMS(Int)= 0.00063068 Iteration 2 RMS(Cart)= 0.00064731 RMS(Int)= 0.00002131 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85254 0.00386 -0.00037 0.00534 0.00497 2.85751 R2 2.67352 0.00699 0.00362 0.00254 0.00616 2.67969 R3 2.07815 -0.00159 -0.00204 -0.00177 -0.00381 2.07434 R4 2.06106 0.00101 -0.00188 0.00008 -0.00180 2.05925 R5 2.70805 0.00337 0.00233 0.00249 0.00482 2.71286 R6 2.07456 -0.00073 -0.00100 -0.00125 -0.00225 2.07230 R7 2.07373 -0.00179 -0.00241 -0.00121 -0.00362 2.07011 R8 1.81615 0.00120 0.00037 0.00071 0.00108 1.81724 R9 1.82614 0.00043 0.00076 0.00121 0.00197 1.82810 A1 1.93638 0.00239 -0.00505 0.00630 0.00126 1.93764 A2 1.92706 -0.00282 0.00099 -0.00513 -0.00414 1.92292 A3 1.92088 -0.00057 0.01115 -0.01297 -0.00183 1.91905 A4 1.91833 0.00090 0.00528 0.00284 0.00812 1.92645 A5 1.85216 0.00068 0.00043 0.00283 0.00328 1.85544 A6 1.90752 -0.00046 -0.01304 0.00648 -0.00657 1.90095 A7 1.83403 0.00806 0.00548 0.00830 0.01376 1.84779 A8 1.92997 -0.00155 0.00705 -0.01181 -0.00478 1.92519 A9 1.93060 -0.00294 -0.00001 -0.00782 -0.00788 1.92271 A10 1.93094 -0.00231 -0.00582 0.00443 -0.00145 1.92950 A11 1.92985 -0.00209 0.00136 0.00142 0.00277 1.93262 A12 1.90779 0.00092 -0.00738 0.00533 -0.00212 1.90567 A13 1.89945 0.00295 0.00665 0.00263 0.00928 1.90873 A14 1.83537 0.00525 0.00248 0.01199 0.01447 1.84984 D1 1.06834 -0.00067 0.02980 0.00752 0.03730 1.10564 D2 -3.13076 0.00048 0.02963 0.01146 0.04110 -3.08966 D3 -1.01476 -0.00136 0.02504 0.00507 0.03013 -0.98464 D4 -1.06290 -0.00150 0.02584 0.00315 0.02898 -1.03391 D5 1.02119 -0.00035 0.02567 0.00710 0.03278 1.05397 D6 3.13718 -0.00219 0.02109 0.00070 0.02181 -3.12419 D7 3.11294 0.00126 0.03419 0.00682 0.04097 -3.12927 D8 -1.08616 0.00241 0.03402 0.01076 0.04477 -1.04139 D9 1.02984 0.00057 0.02943 0.00437 0.03380 1.06364 D10 -0.80695 0.00006 -0.01942 -0.04795 -0.06737 -0.87432 D11 1.32936 -0.00128 -0.01792 -0.04826 -0.06618 1.26319 D12 -2.89318 -0.00097 -0.03034 -0.03751 -0.06785 -2.96104 D13 -2.77282 0.00014 0.02325 -0.00527 0.01794 -2.75488 D14 1.42693 -0.00153 0.01466 0.00163 0.01632 1.44325 D15 -0.68921 0.00025 0.02707 -0.00899 0.01810 -0.67111 Item Value Threshold Converged? Maximum Force 0.008060 0.000450 NO RMS Force 0.002537 0.000300 NO Maximum Displacement 0.093115 0.001800 NO RMS Displacement 0.024785 0.001200 NO Predicted change in Energy=-2.584099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051728 0.044226 0.047046 2 6 0 -0.027564 -0.053831 1.553909 3 8 0 1.193625 0.515651 2.049177 4 1 0 1.364395 0.182733 2.935041 5 1 0 -0.892936 0.507134 1.926760 6 1 0 -0.118814 -1.101736 1.859839 7 8 0 1.126055 -0.731825 -0.457307 8 1 0 1.902503 -0.481813 0.062759 9 1 0 0.161017 1.092747 -0.258877 10 1 0 -0.855306 -0.361576 -0.400259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512130 0.000000 3 O 2.352594 1.435585 0.000000 4 H 3.175341 1.975105 0.961640 0.000000 5 H 2.154065 1.096616 2.090166 2.493473 0.000000 6 H 2.151402 1.095457 2.091479 2.237371 1.786674 7 O 1.418028 2.415678 2.800575 3.521540 3.360820 8 H 1.924144 2.476259 2.333088 2.996863 3.502427 9 H 1.097693 2.153229 2.593537 3.532330 2.496151 10 H 1.089710 2.144443 3.311703 4.043213 2.484167 6 7 8 9 10 6 H 0.000000 7 O 2.656256 0.000000 8 H 2.774802 0.967391 0.000000 9 H 3.063172 2.073580 2.369696 0.000000 10 H 2.489638 2.016465 2.798991 1.779875 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 -0.729251 0.567062 -0.278486 2 6 0 0.675500 0.606521 0.279773 3 8 0 1.336582 -0.557835 -0.238057 4 1 0 2.081745 -0.779552 0.327917 5 1 0 1.189463 1.518392 -0.047184 6 1 0 0.647569 0.581856 1.374596 7 8 0 -1.431007 -0.572510 0.190257 8 1 0 -0.849248 -1.328499 0.029379 9 1 0 -0.700885 0.573854 -1.375791 10 1 0 -1.290740 1.435215 0.065765 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2701795 5.6425235 4.6683912 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 133.4673145997 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= 1.25D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.001179 0.002474 0.000225 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.339980842 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0036 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 -0.001100293 -0.003536849 -0.001233273 2 6 0.000671553 0.003922295 -0.000081271 3 8 -0.000208892 -0.001729839 0.001790867 4 1 0.000078335 0.000556399 0.000618384 5 1 -0.000004086 -0.000005651 0.000393714 6 1 0.000093524 0.000471568 -0.000825066 7 8 0.003829779 -0.000089400 0.000351680 8 1 -0.000110827 -0.000683732 -0.001823713 9 1 -0.001384486 0.000106402 0.001392851 10 1 -0.001864608 0.000988808 -0.000584172 ------------------------------------------------------------------- Cartesian Forces: Max 0.003922295 RMS 0.001487275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004575413 RMS 0.001442305 Search for a local minimum. Step number 23 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 21 22 23 DE= -3.57D-04 DEPred=-2.58D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.3339D+00 4.8832D-01 Trust test= 1.38D+00 RLast= 1.63D-01 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 0 -1 -1 1 1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.00926 0.01426 0.04726 0.05139 Eigenvalues --- 0.05591 0.06712 0.10476 0.10893 0.12885 Eigenvalues --- 0.13754 0.17003 0.18340 0.23299 0.24899 Eigenvalues --- 0.33119 0.34086 0.34213 0.34798 0.38572 Eigenvalues --- 0.44903 0.48667 0.55083 0.55970 RFO step: Lambda=-1.79948142D-04 EMin= 3.94866511D-03 Quartic linear search produced a step of 0.68374. Iteration 1 RMS(Cart)= 0.01887561 RMS(Int)= 0.00028879 Iteration 2 RMS(Cart)= 0.00026735 RMS(Int)= 0.00003044 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85751 0.00165 0.00340 -0.00235 0.00104 2.85856 R2 2.67969 0.00376 0.00421 0.00139 0.00560 2.68528 R3 2.07434 -0.00042 -0.00260 0.00179 -0.00082 2.07352 R4 2.05925 0.00142 -0.00123 0.00312 0.00188 2.06114 R5 2.71286 0.00026 0.00329 -0.00449 -0.00120 2.71166 R6 2.07230 0.00013 -0.00154 0.00165 0.00011 2.07241 R7 2.07011 -0.00069 -0.00248 0.00084 -0.00163 2.06848 R8 1.81724 0.00039 0.00074 -0.00047 0.00027 1.81751 R9 1.82810 -0.00125 0.00135 -0.00377 -0.00242 1.82568 A1 1.93764 0.00272 0.00086 0.00882 0.00965 1.94729 A2 1.92292 -0.00226 -0.00283 -0.00592 -0.00878 1.91414 A3 1.91905 -0.00050 -0.00125 0.00569 0.00435 1.92340 A4 1.92645 0.00003 0.00555 -0.00107 0.00451 1.93096 A5 1.85544 0.00014 0.00224 0.00324 0.00541 1.86085 A6 1.90095 -0.00009 -0.00449 -0.01075 -0.01529 1.88566 A7 1.84779 0.00458 0.00941 0.00611 0.01550 1.86329 A8 1.92519 -0.00063 -0.00327 0.00396 0.00066 1.92585 A9 1.92271 -0.00172 -0.00539 0.00051 -0.00491 1.91780 A10 1.92950 -0.00130 -0.00099 -0.00271 -0.00373 1.92576 A11 1.93262 -0.00143 0.00190 -0.00361 -0.00170 1.93092 A12 1.90567 0.00054 -0.00145 -0.00394 -0.00543 1.90024 A13 1.90873 0.00072 0.00634 -0.00342 0.00292 1.91165 A14 1.84984 0.00244 0.00989 0.00137 0.01126 1.86110 D1 1.10564 -0.00088 0.02550 -0.02217 0.00329 1.10893 D2 -3.08966 -0.00008 0.02810 -0.01969 0.00838 -3.08129 D3 -0.98464 -0.00093 0.02060 -0.02171 -0.00111 -0.98575 D4 -1.03391 -0.00121 0.01982 -0.02273 -0.00291 -1.03682 D5 1.05397 -0.00041 0.02241 -0.02025 0.00218 1.05615 D6 -3.12419 -0.00126 0.01491 -0.02227 -0.00731 -3.13151 D7 -3.12927 0.00064 0.02802 -0.00928 0.01872 -3.11055 D8 -1.04139 0.00144 0.03061 -0.00680 0.02381 -1.01758 D9 1.06364 0.00059 0.02311 -0.00882 0.01432 1.07795 D10 -0.87432 0.00026 -0.04606 0.01023 -0.03583 -0.91015 D11 1.26319 -0.00073 -0.04525 0.00801 -0.03721 1.22597 D12 -2.96104 -0.00074 -0.04639 -0.00349 -0.04992 -3.01096 D13 -2.75488 0.00010 0.01226 -0.01751 -0.00526 -2.76014 D14 1.44325 -0.00115 0.01116 -0.02440 -0.01324 1.43001 D15 -0.67111 -0.00001 0.01238 -0.01521 -0.00282 -0.67393 Item Value Threshold Converged? Maximum Force 0.004575 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.082838 0.001800 NO RMS Displacement 0.018899 0.001200 NO Predicted change in Energy=-1.571614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054854 0.036933 0.048280 2 6 0 -0.023641 -0.051135 1.556356 3 8 0 1.190683 0.517166 2.067761 4 1 0 1.349239 0.189180 2.957882 5 1 0 -0.891516 0.508032 1.926249 6 1 0 -0.119253 -1.097340 1.863675 7 8 0 1.125045 -0.743949 -0.465657 8 1 0 1.917900 -0.479510 0.018922 9 1 0 0.160978 1.085966 -0.255440 10 1 0 -0.859583 -0.353634 -0.399940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512683 0.000000 3 O 2.366228 1.434951 0.000000 4 H 3.188165 1.976570 0.961785 0.000000 5 H 2.155068 1.096674 2.087022 2.487351 0.000000 6 H 2.147683 1.094592 2.089069 2.238055 1.782561 7 O 1.420992 2.426521 2.830711 3.555504 3.369746 8 H 1.933524 2.513322 2.391641 3.067247 3.536376 9 H 1.097260 2.147018 2.604053 3.541416 2.490285 10 H 1.090706 2.148814 3.324370 4.055677 2.480856 6 7 8 9 10 6 H 0.000000 7 O 2.664385 0.000000 8 H 2.816881 0.966108 0.000000 9 H 3.055487 2.078992 2.369127 0.000000 10 H 2.495023 2.023713 2.811709 1.770558 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 -0.729392 0.566840 -0.275327 2 6 0 0.678225 0.600492 0.277565 3 8 0 1.351911 -0.558145 -0.235068 4 1 0 2.100309 -0.771272 0.330181 5 1 0 1.192536 1.514026 -0.044358 6 1 0 0.649127 0.577271 1.371524 7 8 0 -1.446627 -0.568016 0.190390 8 1 0 -0.896022 -1.339336 0.002601 9 1 0 -0.695892 0.579827 -1.371999 10 1 0 -1.285320 1.444779 0.056045 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3683942 5.5498114 4.6071204 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 133.0824950641 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= 1.25D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000607 0.000914 0.001220 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.340172418 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 0.000441893 -0.001178397 -0.001049877 2 6 0.000066390 0.001770730 0.001125711 3 8 0.000178091 -0.001151312 -0.000197820 4 1 -0.000334072 0.000280163 0.000209089 5 1 -0.000274847 0.000193884 -0.000318695 6 1 0.000188170 -0.000262542 -0.000424239 7 8 0.000763864 0.000415452 0.000213048 8 1 -0.000196964 -0.000086046 -0.000555560 9 1 -0.000076501 0.000349655 0.000675166 10 1 -0.000756024 -0.000331587 0.000323177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770730 RMS 0.000625798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303706 RMS 0.000471823 Search for a local minimum. Step number 24 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 21 22 23 24 DE= -1.92D-04 DEPred=-1.57D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.72D-02 DXNew= 1.3339D+00 2.6166D-01 Trust test= 1.22D+00 RLast= 8.72D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00908 0.01293 0.05056 0.05113 Eigenvalues --- 0.05691 0.06621 0.10287 0.10596 0.13110 Eigenvalues --- 0.13725 0.16753 0.17607 0.22884 0.25574 Eigenvalues --- 0.32246 0.34087 0.34217 0.34683 0.35635 Eigenvalues --- 0.44910 0.49048 0.54823 0.55921 RFO step: Lambda=-6.83804236D-05 EMin= 3.97786638D-03 Quartic linear search produced a step of 0.25592. Iteration 1 RMS(Cart)= 0.01148817 RMS(Int)= 0.00013081 Iteration 2 RMS(Cart)= 0.00011900 RMS(Int)= 0.00001159 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85856 0.00035 0.00027 0.00303 0.00330 2.86186 R2 2.68528 0.00037 0.00143 -0.00191 -0.00047 2.68481 R3 2.07352 0.00014 -0.00021 0.00019 -0.00002 2.07351 R4 2.06114 0.00062 0.00048 0.00039 0.00087 2.06201 R5 2.71166 -0.00047 -0.00031 -0.00104 -0.00135 2.71031 R6 2.07241 0.00021 0.00003 0.00001 0.00004 2.07245 R7 2.06848 0.00012 -0.00042 0.00061 0.00019 2.06867 R8 1.81751 0.00004 0.00007 0.00011 0.00018 1.81769 R9 1.82568 -0.00046 -0.00062 0.00017 -0.00045 1.82523 A1 1.94729 0.00130 0.00247 0.00222 0.00469 1.95197 A2 1.91414 -0.00093 -0.00225 -0.00240 -0.00466 1.90948 A3 1.92340 -0.00087 0.00111 -0.00805 -0.00697 1.91643 A4 1.93096 -0.00017 0.00115 0.00130 0.00246 1.93342 A5 1.86085 0.00015 0.00139 0.00100 0.00237 1.86323 A6 1.88566 0.00052 -0.00391 0.00608 0.00214 1.88779 A7 1.86329 0.00092 0.00397 0.00139 0.00536 1.86865 A8 1.92585 -0.00064 0.00017 -0.00698 -0.00682 1.91903 A9 1.91780 -0.00051 -0.00126 -0.00177 -0.00303 1.91477 A10 1.92576 0.00020 -0.00096 0.00386 0.00291 1.92867 A11 1.93092 -0.00039 -0.00043 -0.00034 -0.00076 1.93016 A12 1.90024 0.00041 -0.00139 0.00365 0.00224 1.90247 A13 1.91165 -0.00021 0.00075 -0.00037 0.00038 1.91202 A14 1.86110 0.00044 0.00288 0.00093 0.00382 1.86492 D1 1.10893 -0.00052 0.00084 -0.01391 -0.01307 1.09586 D2 -3.08129 -0.00009 0.00214 -0.01233 -0.01020 -3.09149 D3 -0.98575 -0.00031 -0.00029 -0.01335 -0.01363 -0.99938 D4 -1.03682 -0.00054 -0.00074 -0.01539 -0.01612 -1.05294 D5 1.05615 -0.00011 0.00056 -0.01381 -0.01325 1.04290 D6 -3.13151 -0.00033 -0.00187 -0.01483 -0.01667 3.13500 D7 -3.11055 -0.00008 0.00479 -0.01647 -0.01169 -3.12224 D8 -1.01758 0.00035 0.00609 -0.01489 -0.00882 -1.02640 D9 1.07795 0.00013 0.00366 -0.01591 -0.01224 1.06571 D10 -0.91015 -0.00011 -0.00917 -0.00118 -0.01035 -0.92050 D11 1.22597 -0.00051 -0.00952 -0.00179 -0.01130 1.21467 D12 -3.01096 0.00011 -0.01278 0.00673 -0.00606 -3.01701 D13 -2.76014 -0.00021 -0.00135 -0.02417 -0.02552 -2.78566 D14 1.43001 -0.00010 -0.00339 -0.01876 -0.02215 1.40786 D15 -0.67393 -0.00049 -0.00072 -0.02565 -0.02637 -0.70030 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.033650 0.001800 NO RMS Displacement 0.011464 0.001200 NO Predicted change in Energy=-4.236119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056477 0.033908 0.047533 2 6 0 -0.020624 -0.050381 1.557649 3 8 0 1.197185 0.505014 2.072926 4 1 0 1.337982 0.193410 2.971975 5 1 0 -0.885673 0.517750 1.920491 6 1 0 -0.126847 -1.095927 1.864086 7 8 0 1.126702 -0.743258 -0.471249 8 1 0 1.924338 -0.472045 0.001116 9 1 0 0.156048 1.084102 -0.254361 10 1 0 -0.860881 -0.360864 -0.392077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514430 0.000000 3 O 2.371786 1.434236 0.000000 4 H 3.196881 1.976250 0.961878 0.000000 5 H 2.151678 1.096693 2.088467 2.481019 0.000000 6 H 2.147091 1.094694 2.087986 2.243999 1.784083 7 O 1.420741 2.431638 2.834780 3.574601 3.370492 8 H 1.935728 2.526553 2.403288 3.100427 3.543988 9 H 1.097252 2.145144 2.614493 3.549583 2.477078 10 H 1.091169 2.145661 3.325901 4.056977 2.473974 6 7 8 9 10 6 H 0.000000 7 O 2.673865 0.000000 8 H 2.840290 0.965871 0.000000 9 H 3.052929 2.080494 2.369327 0.000000 10 H 2.483827 2.025582 2.815032 1.772297 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 -0.731452 0.567259 -0.272450 2 6 0 0.681092 0.600445 0.272633 3 8 0 1.353546 -0.562491 -0.229780 4 1 0 2.117239 -0.756245 0.321982 5 1 0 1.189823 1.512738 -0.061511 6 1 0 0.654915 0.587336 1.366936 7 8 0 -1.449954 -0.567758 0.190146 8 1 0 -0.909066 -1.342418 -0.010475 9 1 0 -0.699607 0.587373 -1.369055 10 1 0 -1.279879 1.446978 0.068096 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3811450 5.5327571 4.5871626 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 132.9761314240 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= 1.24D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000735 -0.000366 0.000326 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.340228984 A.U. after 8 cycles NFock= 8 Conv=0.84D-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 0.000596661 -0.000582658 0.000372980 2 6 0.000208224 0.000781987 0.000287015 3 8 -0.000028817 -0.000703032 -0.000642272 4 1 -0.000360607 0.000192424 0.000029022 5 1 -0.000206558 0.000097062 0.000076056 6 1 0.000086235 -0.000193016 -0.000110072 7 8 0.000236478 0.000368394 0.000097126 8 1 -0.000319362 -0.000018348 -0.000196903 9 1 0.000057039 0.000214917 0.000088649 10 1 -0.000269292 -0.000157730 -0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781987 RMS 0.000329591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747942 RMS 0.000233851 Search for a local minimum. Step number 25 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 21 22 23 24 25 DE= -5.66D-05 DEPred=-4.24D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 1.3339D+00 1.8694D-01 Trust test= 1.34D+00 RLast= 6.23D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 0 Eigenvalues --- 0.00375 0.00833 0.00979 0.04994 0.05078 Eigenvalues --- 0.05731 0.06505 0.10532 0.10621 0.13092 Eigenvalues --- 0.13714 0.16639 0.17777 0.22616 0.24941 Eigenvalues --- 0.33530 0.34092 0.34220 0.34616 0.35589 Eigenvalues --- 0.45109 0.51097 0.54642 0.56006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 RFO step: Lambda=-3.49442137D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01669 -1.01669 Iteration 1 RMS(Cart)= 0.00890386 RMS(Int)= 0.00015057 Iteration 2 RMS(Cart)= 0.00013870 RMS(Int)= 0.00001060 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86186 -0.00035 0.00336 -0.00327 0.00009 2.86194 R2 2.68481 -0.00022 -0.00048 -0.00048 -0.00096 2.68385 R3 2.07351 0.00019 -0.00002 0.00085 0.00083 2.07434 R4 2.06201 0.00028 0.00089 0.00024 0.00113 2.06314 R5 2.71031 -0.00075 -0.00137 -0.00095 -0.00233 2.70799 R6 2.07245 0.00024 0.00004 0.00067 0.00070 2.07315 R7 2.06867 0.00015 0.00020 0.00052 0.00071 2.06938 R8 1.81769 -0.00009 0.00018 -0.00027 -0.00009 1.81759 R9 1.82523 -0.00037 -0.00046 -0.00032 -0.00077 1.82446 A1 1.95197 0.00047 0.00476 -0.00101 0.00377 1.95574 A2 1.90948 -0.00024 -0.00474 0.00266 -0.00209 1.90739 A3 1.91643 -0.00021 -0.00708 0.00473 -0.00237 1.91407 A4 1.93342 -0.00018 0.00250 -0.00324 -0.00073 1.93269 A5 1.86323 0.00001 0.00241 -0.00096 0.00147 1.86470 A6 1.88779 0.00014 0.00217 -0.00225 -0.00012 1.88768 A7 1.86865 -0.00035 0.00545 -0.00497 0.00048 1.86913 A8 1.91903 0.00003 -0.00694 0.00493 -0.00202 1.91701 A9 1.91477 0.00001 -0.00308 0.00276 -0.00033 1.91444 A10 1.92867 0.00025 0.00295 -0.00081 0.00216 1.93083 A11 1.93016 0.00002 -0.00078 -0.00010 -0.00087 1.92929 A12 1.90247 0.00003 0.00227 -0.00172 0.00054 1.90301 A13 1.91202 -0.00037 0.00038 -0.00191 -0.00153 1.91050 A14 1.86492 -0.00010 0.00388 -0.00262 0.00126 1.86617 D1 1.09586 -0.00026 -0.01329 -0.00388 -0.01716 1.07869 D2 -3.09149 -0.00014 -0.01037 -0.00504 -0.01542 -3.10691 D3 -0.99938 -0.00007 -0.01386 -0.00237 -0.01622 -1.01560 D4 -1.05294 -0.00018 -0.01639 -0.00095 -0.01732 -1.07026 D5 1.04290 -0.00006 -0.01347 -0.00211 -0.01557 1.02732 D6 3.13500 0.00000 -0.01695 0.00056 -0.01637 3.11863 D7 -3.12224 -0.00009 -0.01188 -0.00263 -0.01452 -3.13676 D8 -1.02640 0.00003 -0.00896 -0.00379 -0.01278 -1.03917 D9 1.06571 0.00009 -0.01245 -0.00112 -0.01357 1.05214 D10 -0.92050 0.00000 -0.01052 0.01690 0.00638 -0.91412 D11 1.21467 -0.00010 -0.01149 0.01731 0.00582 1.22049 D12 -3.01701 -0.00002 -0.00616 0.01231 0.00615 -3.01087 D13 -2.78566 -0.00014 -0.02594 -0.00425 -0.03019 -2.81585 D14 1.40786 -0.00011 -0.02252 -0.00674 -0.02927 1.37859 D15 -0.70030 -0.00033 -0.02681 -0.00398 -0.03079 -0.73109 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.026938 0.001800 NO RMS Displacement 0.008880 0.001200 NO Predicted change in Energy=-1.755977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056984 0.031668 0.047442 2 6 0 -0.018437 -0.050910 1.557782 3 8 0 1.205030 0.490759 2.070842 4 1 0 1.328697 0.199095 2.979001 5 1 0 -0.878395 0.526196 1.919683 6 1 0 -0.134693 -1.095608 1.864819 7 8 0 1.129813 -0.737932 -0.475832 8 1 0 1.926798 -0.467070 -0.003002 9 1 0 0.149726 1.083085 -0.253971 10 1 0 -0.860818 -0.367574 -0.388678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514475 0.000000 3 O 2.371270 1.433005 0.000000 4 H 3.199895 1.974116 0.961828 0.000000 5 H 2.150530 1.097065 2.089201 2.469900 0.000000 6 H 2.147172 1.095071 2.086591 2.249260 1.785034 7 O 1.420233 2.434351 2.828584 3.585170 3.371856 8 H 1.935843 2.528473 2.395666 3.113494 3.542937 9 H 1.097692 2.143985 2.620930 3.552959 2.468184 10 H 1.091767 2.144433 3.324711 4.056643 2.475412 6 7 8 9 10 6 H 0.000000 7 O 2.684316 0.000000 8 H 2.851939 0.965464 0.000000 9 H 3.052354 2.079879 2.371487 0.000000 10 H 2.477002 2.026665 2.815928 1.773064 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 -0.731927 0.568612 -0.268902 2 6 0 0.683862 0.601772 0.267826 3 8 0 1.348650 -0.568134 -0.225004 4 1 0 2.129509 -0.741934 0.309007 5 1 0 1.192210 1.510064 -0.078784 6 1 0 0.663509 0.599607 1.362706 7 8 0 -1.449445 -0.568220 0.189184 8 1 0 -0.908608 -1.342060 -0.012769 9 1 0 -0.704459 0.594743 -1.365939 10 1 0 -1.277405 1.448111 0.078793 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3690190 5.5468399 4.5860754 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 133.0052893034 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= 1.22D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000949 -0.000713 0.000438 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.340251050 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 0.000158102 0.000236473 0.000094525 2 6 0.000006451 -0.000051544 0.000070741 3 8 0.000080563 -0.000260081 -0.000410151 4 1 -0.000130580 0.000186476 0.000071975 5 1 -0.000043566 -0.000051455 0.000051117 6 1 0.000045704 -0.000064467 -0.000035775 7 8 -0.000229917 -0.000058406 0.000096962 8 1 -0.000060454 0.000094793 0.000088417 9 1 0.000044537 -0.000007441 -0.000011764 10 1 0.000129160 -0.000024349 -0.000016048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410151 RMS 0.000131332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505059 RMS 0.000148469 Search for a local minimum. Step number 26 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 18 21 22 23 24 25 26 DE= -2.21D-05 DEPred=-1.76D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 1.3339D+00 2.1306D-01 Trust test= 1.26D+00 RLast= 7.10D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 0 Eigenvalues --- 0.00313 0.00668 0.00959 0.05019 0.05226 Eigenvalues --- 0.05814 0.06445 0.10532 0.11044 0.13264 Eigenvalues --- 0.13696 0.16975 0.18063 0.23056 0.24468 Eigenvalues --- 0.33306 0.34094 0.34211 0.34748 0.38602 Eigenvalues --- 0.44370 0.49044 0.54824 0.55470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 RFO step: Lambda=-9.93918663D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42380 -0.28940 -0.13440 Iteration 1 RMS(Cart)= 0.00419362 RMS(Int)= 0.00005194 Iteration 2 RMS(Cart)= 0.00005158 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86194 -0.00024 0.00048 -0.00047 0.00001 2.86195 R2 2.68385 -0.00031 -0.00047 -0.00023 -0.00070 2.68315 R3 2.07434 0.00000 0.00035 -0.00017 0.00019 2.07452 R4 2.06314 -0.00009 0.00060 -0.00042 0.00018 2.06332 R5 2.70799 -0.00019 -0.00117 0.00026 -0.00091 2.70708 R6 2.07315 0.00002 0.00030 -0.00008 0.00022 2.07337 R7 2.06938 0.00005 0.00033 -0.00000 0.00032 2.06971 R8 1.81759 -0.00001 -0.00002 0.00003 0.00001 1.81761 R9 1.82446 0.00002 -0.00039 0.00023 -0.00016 1.82430 A1 1.95574 -0.00032 0.00223 -0.00206 0.00017 1.95591 A2 1.90739 0.00009 -0.00151 0.00096 -0.00055 1.90684 A3 1.91407 0.00013 -0.00194 0.00117 -0.00078 1.91329 A4 1.93269 0.00010 0.00002 0.00000 0.00003 1.93272 A5 1.86470 0.00002 0.00094 -0.00074 0.00021 1.86490 A6 1.88768 -0.00002 0.00024 0.00074 0.00097 1.88865 A7 1.86913 -0.00051 0.00092 -0.00213 -0.00121 1.86792 A8 1.91701 0.00011 -0.00177 0.00118 -0.00059 1.91641 A9 1.91444 0.00013 -0.00055 0.00050 -0.00005 1.91439 A10 1.93083 0.00017 0.00131 0.00001 0.00132 1.93215 A11 1.92929 0.00014 -0.00047 0.00030 -0.00017 1.92912 A12 1.90301 -0.00005 0.00053 0.00013 0.00065 1.90366 A13 1.91050 -0.00002 -0.00060 0.00026 -0.00033 1.91017 A14 1.86617 -0.00026 0.00104 -0.00167 -0.00062 1.86555 D1 1.07869 0.00002 -0.00903 0.00303 -0.00600 1.07269 D2 -3.10691 -0.00001 -0.00791 0.00244 -0.00546 -3.11237 D3 -1.01560 0.00007 -0.00870 0.00365 -0.00506 -1.02066 D4 -1.07026 0.00005 -0.00951 0.00375 -0.00575 -1.07602 D5 1.02732 0.00002 -0.00838 0.00316 -0.00522 1.02211 D6 3.11863 0.00010 -0.00918 0.00436 -0.00481 3.11382 D7 -3.13676 -0.00006 -0.00772 0.00158 -0.00615 3.14028 D8 -1.03917 -0.00009 -0.00660 0.00099 -0.00561 -1.04478 D9 1.05214 -0.00001 -0.00740 0.00220 -0.00521 1.04693 D10 -0.91412 0.00001 0.00131 0.00320 0.00452 -0.90960 D11 1.22049 -0.00002 0.00095 0.00299 0.00394 1.22444 D12 -3.01087 0.00002 0.00179 0.00345 0.00524 -3.00563 D13 -2.81585 -0.00014 -0.01622 -0.00379 -0.02002 -2.83587 D14 1.37859 -0.00006 -0.01538 -0.00393 -0.01931 1.35928 D15 -0.73109 -0.00021 -0.01659 -0.00430 -0.02090 -0.75199 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.013522 0.001800 NO RMS Displacement 0.004192 0.001200 NO Predicted change in Energy=-4.919680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056932 0.031578 0.047174 2 6 0 -0.017352 -0.052257 1.557505 3 8 0 1.209128 0.483603 2.068125 4 1 0 1.324292 0.205488 2.981644 5 1 0 -0.874962 0.528020 1.920254 6 1 0 -0.136952 -1.097032 1.863604 7 8 0 1.130289 -0.735665 -0.477475 8 1 0 1.926120 -0.466515 -0.001901 9 1 0 0.148055 1.083610 -0.252942 10 1 0 -0.860843 -0.369121 -0.387901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514479 0.000000 3 O 2.369837 1.432526 0.000000 4 H 3.201181 1.973478 0.961835 0.000000 5 H 2.150189 1.097180 2.089801 2.463188 0.000000 6 H 2.147270 1.095242 2.086185 2.254287 1.785682 7 O 1.419864 2.434187 2.823634 3.590113 3.371503 8 H 1.935037 2.525952 2.387846 3.116941 3.539751 9 H 1.097790 2.143658 2.621686 3.552067 2.465365 10 H 1.091862 2.143942 3.323249 4.056948 2.476418 6 7 8 9 10 6 H 0.000000 7 O 2.686473 0.000000 8 H 2.852003 0.965380 0.000000 9 H 3.052244 2.079653 2.372219 0.000000 10 H 2.474499 2.026569 2.815252 1.773842 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 -0.732030 0.569068 -0.268300 2 6 0 0.684465 0.602492 0.266557 3 8 0 1.345341 -0.570488 -0.222821 4 1 0 2.136508 -0.733589 0.299272 5 1 0 1.192999 1.509151 -0.084395 6 1 0 0.665421 0.603985 1.361633 7 8 0 -1.448112 -0.568557 0.188918 8 1 0 -0.904849 -1.341031 -0.011353 9 1 0 -0.705453 0.596533 -1.365424 10 1 0 -1.277068 1.447946 0.081941 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3609500 5.5592240 4.5907797 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 133.0492819887 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= 1.22D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000463 -0.000290 0.000045 Ang= 0.06 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) = -230.340257762 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 -0.000101515 0.000317239 0.000094394 2 6 -0.000068264 -0.000228724 -0.000100967 3 8 0.000103935 -0.000078021 -0.000176392 4 1 -0.000034334 0.000162742 0.000077565 5 1 0.000029940 -0.000101885 0.000086561 6 1 0.000016984 0.000007539 -0.000001225 7 8 -0.000198051 -0.000161092 0.000055111 8 1 0.000076661 0.000063985 0.000101843 9 1 0.000002793 -0.000071091 -0.000066614 10 1 0.000171851 0.000089308 -0.000070277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317239 RMS 0.000119489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390617 RMS 0.000122400 Search for a local minimum. Step number 27 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 18 21 22 23 24 25 26 27 DE= -6.71D-06 DEPred=-4.92D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 1.3339D+00 1.1823D-01 Trust test= 1.36D+00 RLast= 3.94D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 0 Eigenvalues --- 0.00239 0.00570 0.00927 0.04995 0.05153 Eigenvalues --- 0.05825 0.06484 0.10541 0.11626 0.13459 Eigenvalues --- 0.13805 0.17012 0.17619 0.22979 0.25580 Eigenvalues --- 0.32527 0.34100 0.34219 0.34714 0.36875 Eigenvalues --- 0.44800 0.49084 0.54922 0.56463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 RFO step: Lambda=-8.83126029D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.37132 -2.00000 0.84801 -0.21934 Iteration 1 RMS(Cart)= 0.00640890 RMS(Int)= 0.00010156 Iteration 2 RMS(Cart)= 0.00009796 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86195 -0.00010 0.00068 -0.00097 -0.00029 2.86166 R2 2.68315 -0.00010 -0.00046 0.00029 -0.00017 2.68298 R3 2.07452 -0.00005 -0.00027 0.00028 0.00001 2.07453 R4 2.06332 -0.00015 -0.00028 0.00020 -0.00007 2.06325 R5 2.70708 0.00006 -0.00008 -0.00047 -0.00055 2.70653 R6 2.07337 -0.00005 -0.00013 0.00020 0.00006 2.07343 R7 2.06971 -0.00001 0.00004 0.00020 0.00024 2.06995 R8 1.81761 0.00002 0.00012 -0.00003 0.00008 1.81769 R9 1.82430 0.00013 0.00017 -0.00007 0.00010 1.82440 A1 1.95591 -0.00039 -0.00111 0.00040 -0.00072 1.95519 A2 1.90684 0.00016 -0.00046 0.00072 0.00026 1.90709 A3 1.91329 0.00022 -0.00111 0.00173 0.00062 1.91391 A4 1.93272 0.00012 0.00104 -0.00117 -0.00013 1.93259 A5 1.86490 0.00001 -0.00012 0.00009 -0.00003 1.86487 A6 1.88865 -0.00010 0.00187 -0.00184 0.00003 1.88867 A7 1.86792 -0.00033 -0.00078 -0.00125 -0.00203 1.86589 A8 1.91641 0.00013 -0.00104 0.00154 0.00050 1.91691 A9 1.91439 0.00011 -0.00052 0.00068 0.00016 1.91455 A10 1.93215 0.00004 0.00109 0.00000 0.00109 1.93324 A11 1.92912 0.00012 0.00015 -0.00001 0.00014 1.92925 A12 1.90366 -0.00008 0.00105 -0.00092 0.00012 1.90378 A13 1.91017 0.00010 0.00059 -0.00029 0.00029 1.91046 A14 1.86555 -0.00010 -0.00081 0.00087 0.00007 1.86562 D1 1.07269 0.00009 -0.00030 -0.00062 -0.00092 1.07177 D2 -3.11237 0.00002 -0.00004 -0.00050 -0.00054 -3.11291 D3 -1.02066 0.00008 0.00027 -0.00025 0.00002 -1.02064 D4 -1.07602 0.00009 -0.00054 0.00008 -0.00045 -1.07647 D5 1.02211 0.00003 -0.00027 0.00021 -0.00006 1.02204 D6 3.11382 0.00008 0.00003 0.00045 0.00049 3.11431 D7 3.14028 -0.00000 -0.00186 0.00087 -0.00100 3.13928 D8 -1.04478 -0.00007 -0.00160 0.00099 -0.00061 -1.04540 D9 1.04693 -0.00001 -0.00129 0.00124 -0.00006 1.04687 D10 -0.90960 0.00002 -0.00009 0.00395 0.00386 -0.90574 D11 1.22444 0.00003 -0.00073 0.00432 0.00359 1.22802 D12 -3.00563 -0.00003 0.00199 0.00154 0.00353 -3.00209 D13 -2.83587 -0.00010 -0.01407 -0.01617 -0.03023 -2.86610 D14 1.35928 -0.00009 -0.01295 -0.01727 -0.03021 1.32906 D15 -0.75199 -0.00010 -0.01508 -0.01610 -0.03119 -0.78317 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.026511 0.001800 NO RMS Displacement 0.006416 0.001200 NO Predicted change in Energy=-4.155126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056813 0.032441 0.047116 2 6 0 -0.015812 -0.055394 1.557147 3 8 0 1.213057 0.476901 2.064927 4 1 0 1.317526 0.219517 2.985825 5 1 0 -0.871903 0.525221 1.923029 6 1 0 -0.136270 -1.100931 1.860758 7 8 0 1.128858 -0.734859 -0.479882 8 1 0 1.924761 -0.470316 -0.001745 9 1 0 0.149306 1.085068 -0.250503 10 1 0 -0.861629 -0.365940 -0.388584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514326 0.000000 3 O 2.367701 1.432235 0.000000 4 H 3.203187 1.973446 0.961880 0.000000 5 H 2.150441 1.097212 2.090342 2.452875 0.000000 6 H 2.147349 1.095370 2.086126 2.263378 1.785890 7 O 1.419773 2.433399 2.819842 3.599661 3.371176 8 H 1.935040 2.523515 2.382200 3.125729 3.537962 9 H 1.097797 2.143716 2.619666 3.547921 2.465875 10 H 1.091822 2.144228 3.321810 4.059324 2.477464 6 7 8 9 10 6 H 0.000000 7 O 2.685731 0.000000 8 H 2.848585 0.965432 0.000000 9 H 3.052469 2.079488 2.373466 0.000000 10 H 2.475054 2.026443 2.815050 1.773832 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 -0.731352 0.569098 -0.269281 2 6 0 0.684465 0.602474 0.266940 3 8 0 1.342350 -0.572570 -0.220663 4 1 0 2.147546 -0.721758 0.283931 5 1 0 1.194425 1.508096 -0.084722 6 1 0 0.664470 0.605218 1.362124 7 8 0 -1.447572 -0.567900 0.188999 8 1 0 -0.902544 -1.340379 -0.006655 9 1 0 -0.703898 0.594791 -1.366433 10 1 0 -1.276894 1.448351 0.079109 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3634912 5.5674551 4.5958442 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 133.0866366904 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= 1.20D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000554 -0.000090 0.000082 Ang= 0.06 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) = -230.340264908 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000178307 0.000273977 0.000011201 2 6 -0.000116819 -0.000214073 -0.000169641 3 8 0.000103218 0.000054994 0.000055025 4 1 0.000023246 0.000081929 0.000053760 5 1 0.000062716 -0.000075109 0.000056605 6 1 0.000016776 0.000031540 0.000009780 7 8 -0.000096066 -0.000205402 0.000009300 8 1 0.000048667 0.000050273 0.000053387 9 1 -0.000008640 -0.000068031 -0.000023186 10 1 0.000145209 0.000069902 -0.000056232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273977 RMS 0.000104859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244265 RMS 0.000080509 Search for a local minimum. Step number 28 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 18 21 22 23 24 25 26 27 28 DE= -7.15D-06 DEPred=-4.16D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 1.3339D+00 1.6015D-01 Trust test= 1.72D+00 RLast= 5.34D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 0 Eigenvalues --- 0.00205 0.00513 0.00858 0.04994 0.05205 Eigenvalues --- 0.05858 0.06490 0.10501 0.10618 0.13247 Eigenvalues --- 0.13757 0.16440 0.17736 0.22258 0.24488 Eigenvalues --- 0.32171 0.34100 0.34226 0.34516 0.35253 Eigenvalues --- 0.45029 0.49811 0.54690 0.55734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 RFO step: Lambda=-4.40299721D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10647 -2.00000 0.53373 0.62043 -0.26064 Iteration 1 RMS(Cart)= 0.00618062 RMS(Int)= 0.00003106 Iteration 2 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86166 0.00001 0.00050 -0.00094 -0.00044 2.86122 R2 2.68298 0.00002 0.00066 -0.00007 0.00059 2.68357 R3 2.07453 -0.00006 -0.00046 0.00021 -0.00025 2.07429 R4 2.06325 -0.00012 -0.00042 0.00004 -0.00038 2.06286 R5 2.70653 0.00020 0.00069 -0.00021 0.00047 2.70701 R6 2.07343 -0.00007 -0.00037 0.00020 -0.00017 2.07326 R7 2.06995 -0.00003 -0.00023 0.00020 -0.00003 2.06992 R8 1.81769 0.00003 0.00016 -0.00006 0.00010 1.81779 R9 1.82440 0.00008 0.00041 -0.00036 0.00005 1.82445 A1 1.95519 -0.00024 -0.00107 0.00005 -0.00102 1.95417 A2 1.90709 0.00009 0.00031 0.00003 0.00033 1.90743 A3 1.91391 0.00016 0.00041 0.00084 0.00125 1.91515 A4 1.93259 0.00010 0.00073 -0.00024 0.00049 1.93308 A5 1.86487 -0.00003 -0.00012 -0.00078 -0.00090 1.86397 A6 1.88867 -0.00007 -0.00024 0.00011 -0.00014 1.88854 A7 1.86589 -0.00003 0.00005 -0.00079 -0.00073 1.86515 A8 1.91691 0.00007 0.00003 0.00096 0.00099 1.91790 A9 1.91455 0.00004 -0.00045 0.00031 -0.00014 1.91441 A10 1.93324 -0.00006 0.00001 -0.00020 -0.00018 1.93306 A11 1.92925 0.00003 0.00042 -0.00025 0.00017 1.92943 A12 1.90378 -0.00004 -0.00006 -0.00003 -0.00010 1.90369 A13 1.91046 0.00011 0.00127 -0.00073 0.00054 1.91100 A14 1.86562 -0.00006 0.00117 -0.00114 0.00003 1.86565 D1 1.07177 0.00010 0.00711 0.00049 0.00760 1.07937 D2 -3.11291 0.00005 0.00718 0.00033 0.00750 -3.10541 D3 -1.02064 0.00006 0.00682 0.00107 0.00790 -1.01273 D4 -1.07647 0.00008 0.00667 0.00074 0.00742 -1.06905 D5 1.02204 0.00002 0.00674 0.00058 0.00732 1.02936 D6 3.11431 0.00004 0.00639 0.00133 0.00773 3.12204 D7 3.13928 0.00001 0.00656 0.00009 0.00665 -3.13725 D8 -1.04540 -0.00004 0.00663 -0.00007 0.00655 -1.03884 D9 1.04687 -0.00002 0.00628 0.00068 0.00696 1.05383 D10 -0.90574 0.00000 -0.00476 -0.00006 -0.00482 -0.91057 D11 1.22802 0.00002 -0.00459 -0.00016 -0.00475 1.22327 D12 -3.00209 -0.00003 -0.00456 -0.00061 -0.00518 -3.00727 D13 -2.86610 -0.00005 -0.01135 -0.00610 -0.01745 -2.88355 D14 1.32906 -0.00007 -0.01142 -0.00667 -0.01809 1.31097 D15 -0.78317 -0.00000 -0.01163 -0.00633 -0.01796 -0.80113 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.022129 0.001800 NO RMS Displacement 0.006183 0.001200 NO Predicted change in Energy=-1.743875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057050 0.033603 0.047441 2 6 0 -0.014795 -0.057948 1.557055 3 8 0 1.213331 0.476796 2.064766 4 1 0 1.312338 0.231228 2.989543 5 1 0 -0.871962 0.519227 1.925582 6 1 0 -0.131973 -1.104579 1.858118 7 8 0 1.125550 -0.738029 -0.481269 8 1 0 1.923558 -0.475251 -0.005619 9 1 0 0.154219 1.086361 -0.247734 10 1 0 -0.862610 -0.359699 -0.389795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514093 0.000000 3 O 2.367067 1.432485 0.000000 4 H 3.204804 1.974063 0.961935 0.000000 5 H 2.150885 1.097122 2.090363 2.446655 0.000000 6 H 2.147030 1.095357 2.086454 2.269479 1.785743 7 O 1.420085 2.432625 2.822374 3.608447 3.371005 8 H 1.935355 2.524541 2.386904 3.137467 3.540262 9 H 1.097665 2.143659 2.615520 3.542945 2.469411 10 H 1.091621 2.144778 3.321765 4.061960 2.476604 6 7 8 9 10 6 H 0.000000 7 O 2.681129 0.000000 8 H 2.845132 0.965459 0.000000 9 H 3.052333 2.080004 2.372301 0.000000 10 H 2.478264 2.025902 2.814902 1.773474 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 -0.730241 0.568197 -0.271798 2 6 0 0.683566 0.601249 0.269070 3 8 0 1.343250 -0.572407 -0.220177 4 1 0 2.155190 -0.714503 0.275688 5 1 0 1.194813 1.507824 -0.077955 6 1 0 0.659831 0.600656 1.364169 7 8 0 -1.449182 -0.566127 0.189801 8 1 0 -0.906384 -1.340518 -0.004624 9 1 0 -0.699339 0.589222 -1.368827 10 1 0 -1.276609 1.448909 0.070933 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3863976 5.5586874 4.5950326 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 133.0734861150 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= 1.19D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000244 0.000340 0.000068 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -230.340267891 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 -0.000032311 0.000028864 -0.000007335 2 6 -0.000047292 -0.000029828 -0.000016541 3 8 0.000027845 0.000008635 0.000016597 4 1 -0.000000127 0.000005840 0.000007608 5 1 0.000010804 -0.000007681 0.000004742 6 1 0.000008970 0.000006649 0.000011750 7 8 -0.000026777 -0.000007933 -0.000006901 8 1 0.000026285 0.000009869 0.000009297 9 1 0.000020778 -0.000017055 -0.000015783 10 1 0.000011825 0.000002639 -0.000003435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047292 RMS 0.000018112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038423 RMS 0.000012110 Search for a local minimum. Step number 29 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 18 21 22 23 24 25 26 27 28 29 DE= -2.98D-06 DEPred=-1.74D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 1.3339D+00 1.1672D-01 Trust test= 1.71D+00 RLast= 3.89D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 0 Eigenvalues --- 0.00211 0.00381 0.00933 0.05015 0.05159 Eigenvalues --- 0.05844 0.06491 0.09674 0.10544 0.13202 Eigenvalues --- 0.13867 0.16559 0.17569 0.22693 0.24569 Eigenvalues --- 0.32574 0.34103 0.34217 0.34380 0.35364 Eigenvalues --- 0.44736 0.49229 0.54637 0.55464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 RFO step: Lambda=-7.17060136D-08. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.18090 -0.27184 0.10086 0.01771 -0.02764 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00063091 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86122 0.00003 -0.00005 0.00012 0.00006 2.86129 R2 2.68357 -0.00000 0.00009 -0.00003 0.00005 2.68363 R3 2.07429 -0.00001 -0.00002 -0.00002 -0.00004 2.07425 R4 2.06286 -0.00001 -0.00003 -0.00000 -0.00003 2.06283 R5 2.70701 0.00004 0.00006 0.00005 0.00011 2.70711 R6 2.07326 -0.00001 -0.00001 -0.00002 -0.00004 2.07322 R7 2.06992 -0.00000 -0.00000 -0.00001 -0.00001 2.06991 R8 1.81779 0.00001 0.00001 0.00001 0.00001 1.81781 R9 1.82445 0.00003 -0.00002 0.00008 0.00005 1.82451 A1 1.95417 -0.00001 -0.00001 -0.00003 -0.00005 1.95413 A2 1.90743 0.00002 -0.00003 0.00019 0.00016 1.90759 A3 1.91515 0.00000 0.00010 -0.00000 0.00009 1.91525 A4 1.93308 -0.00002 0.00008 -0.00026 -0.00018 1.93290 A5 1.86397 -0.00000 -0.00012 0.00005 -0.00007 1.86391 A6 1.88854 -0.00000 -0.00002 0.00006 0.00004 1.88858 A7 1.86515 0.00001 0.00005 -0.00010 -0.00005 1.86510 A8 1.91790 0.00000 0.00007 0.00003 0.00010 1.91800 A9 1.91441 0.00001 -0.00005 0.00014 0.00009 1.91450 A10 1.93306 -0.00001 -0.00006 0.00002 -0.00004 1.93302 A11 1.92943 -0.00001 -0.00001 -0.00010 -0.00010 1.92932 A12 1.90369 -0.00000 -0.00001 0.00001 0.00000 1.90369 A13 1.91100 0.00001 0.00003 -0.00001 0.00001 1.91101 A14 1.86565 0.00000 0.00003 0.00007 0.00010 1.86575 D1 1.07937 0.00000 0.00092 -0.00013 0.00079 1.08016 D2 -3.10541 -0.00000 0.00092 -0.00015 0.00077 -3.10464 D3 -1.01273 0.00000 0.00093 -0.00003 0.00090 -1.01184 D4 -1.06905 0.00001 0.00085 0.00010 0.00094 -1.06810 D5 1.02936 0.00001 0.00085 0.00007 0.00092 1.03028 D6 3.12204 0.00001 0.00085 0.00019 0.00105 3.12308 D7 -3.13725 -0.00000 0.00083 -0.00009 0.00074 -3.13651 D8 -1.03884 -0.00001 0.00083 -0.00011 0.00072 -1.03812 D9 1.05383 -0.00000 0.00084 0.00001 0.00084 1.05468 D10 -0.91057 -0.00001 -0.00100 -0.00010 -0.00110 -0.91166 D11 1.22327 0.00001 -0.00099 -0.00007 -0.00106 1.22222 D12 -3.00727 -0.00001 -0.00104 -0.00010 -0.00114 -3.00841 D13 -2.88355 -0.00001 -0.00144 -0.00002 -0.00146 -2.88501 D14 1.31097 -0.00001 -0.00153 -0.00000 -0.00153 1.30945 D15 -0.80113 0.00001 -0.00147 0.00004 -0.00144 -0.80257 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001900 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-3.522845D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057067 0.033676 0.047485 2 6 0 -0.014767 -0.058186 1.557115 3 8 0 1.213283 0.476825 2.064891 4 1 0 1.311772 0.232233 2.989990 5 1 0 -0.872037 0.518666 1.925848 6 1 0 -0.131560 -1.104885 1.858075 7 8 0 1.125182 -0.738425 -0.481394 8 1 0 1.923580 -0.475497 -0.006423 9 1 0 0.154930 1.086370 -0.247608 10 1 0 -0.862744 -0.359068 -0.389891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514128 0.000000 3 O 2.367096 1.432543 0.000000 4 H 3.205003 1.974127 0.961943 0.000000 5 H 2.150975 1.097103 2.090370 2.446112 0.000000 6 H 2.147123 1.095352 2.086428 2.269872 1.785726 7 O 1.420113 2.432638 2.822793 3.609362 3.371049 8 H 1.935468 2.525072 2.387840 3.139058 3.540834 9 H 1.097644 2.143790 2.615207 3.542580 2.469992 10 H 1.091603 2.144861 3.321831 4.062235 2.476520 6 7 8 9 10 6 H 0.000000 7 O 2.680822 0.000000 8 H 2.845361 0.965488 0.000000 9 H 3.052471 2.079885 2.371861 0.000000 10 H 2.478755 2.025866 2.814996 1.773470 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 -0.730144 0.568096 -0.272056 2 6 0 0.683535 0.601150 0.269239 3 8 0 1.343422 -0.572415 -0.220123 4 1 0 2.155908 -0.713864 0.275047 5 1 0 1.194900 1.507782 -0.077401 6 1 0 0.659586 0.600217 1.364329 7 8 0 -1.449416 -0.565882 0.189964 8 1 0 -0.907187 -1.340632 -0.004762 9 1 0 -0.699073 0.588375 -1.369073 10 1 0 -1.276529 1.449026 0.070031 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3887428 5.5572274 4.5945743 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 133.0687609721 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= 1.19D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000052 0.000026 0.000021 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) = -230.340267927 A.U. after 6 cycles NFock= 6 Conv=0.35D-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 0.000001859 0.000001632 0.000008921 2 6 -0.000006251 0.000000807 -0.000014474 3 8 0.000007687 0.000004483 0.000005924 4 1 -0.000001349 0.000000489 0.000000972 5 1 0.000000449 0.000001919 -0.000000483 6 1 -0.000001167 0.000001777 -0.000003960 7 8 0.000003243 -0.000004100 0.000000486 8 1 -0.000007732 -0.000000753 -0.000000691 9 1 0.000000434 -0.000002461 0.000004092 10 1 0.000002827 -0.000003792 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014474 RMS 0.000004513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012081 RMS 0.000003783 Search for a local minimum. Step number 30 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 18 21 22 23 24 25 26 27 28 29 30 DE= -3.57D-08 DEPred=-3.52D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.11D-03 DXMaxT set to 7.93D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 0 Eigenvalues --- 0.00203 0.00327 0.00939 0.05031 0.05153 Eigenvalues --- 0.05864 0.06547 0.09811 0.10562 0.13267 Eigenvalues --- 0.13995 0.16707 0.17656 0.23982 0.25008 Eigenvalues --- 0.32450 0.34096 0.34215 0.34484 0.35606 Eigenvalues --- 0.43330 0.48635 0.54979 0.55708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 RFO step: Lambda=-1.76811772D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.03038 -0.03014 -0.00024 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86129 -0.00001 0.00000 -0.00005 -0.00005 2.86124 R2 2.68363 -0.00000 0.00000 -0.00000 0.00000 2.68363 R3 2.07425 -0.00000 -0.00000 -0.00001 -0.00001 2.07424 R4 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 R5 2.70711 0.00001 0.00000 0.00002 0.00003 2.70714 R6 2.07322 0.00000 -0.00000 0.00000 0.00000 2.07323 R7 2.06991 -0.00000 -0.00000 -0.00000 -0.00000 2.06991 R8 1.81781 0.00000 0.00000 0.00000 0.00000 1.81781 R9 1.82451 -0.00001 0.00000 -0.00002 -0.00002 1.82449 A1 1.95413 0.00000 -0.00000 0.00001 0.00001 1.95413 A2 1.90759 -0.00000 0.00000 -0.00002 -0.00002 1.90757 A3 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91524 A4 1.93290 0.00000 -0.00001 0.00003 0.00003 1.93293 A5 1.86391 -0.00000 -0.00000 -0.00003 -0.00003 1.86388 A6 1.88858 0.00000 0.00000 0.00002 0.00002 1.88860 A7 1.86510 0.00001 -0.00000 0.00003 0.00003 1.86513 A8 1.91800 -0.00000 0.00000 -0.00000 -0.00000 1.91800 A9 1.91450 -0.00001 0.00000 -0.00004 -0.00004 1.91446 A10 1.93302 -0.00000 -0.00000 -0.00001 -0.00001 1.93301 A11 1.92932 0.00000 -0.00000 0.00002 0.00001 1.92934 A12 1.90369 0.00000 0.00000 0.00001 0.00001 1.90369 A13 1.91101 -0.00000 0.00000 -0.00001 -0.00001 1.91100 A14 1.86575 -0.00001 0.00000 -0.00003 -0.00003 1.86572 D1 1.08016 0.00000 0.00003 0.00003 0.00006 1.08022 D2 -3.10464 0.00000 0.00003 0.00004 0.00007 -3.10457 D3 -1.01184 0.00000 0.00003 0.00002 0.00005 -1.01179 D4 -1.06810 -0.00000 0.00003 0.00000 0.00003 -1.06807 D5 1.03028 0.00000 0.00003 0.00001 0.00004 1.03032 D6 3.12308 -0.00000 0.00003 -0.00001 0.00002 3.12311 D7 -3.13651 -0.00000 0.00002 -0.00000 0.00002 -3.13649 D8 -1.03812 -0.00000 0.00002 0.00000 0.00003 -1.03810 D9 1.05468 -0.00000 0.00003 -0.00002 0.00001 1.05469 D10 -0.91166 0.00000 -0.00003 -0.00002 -0.00005 -0.91171 D11 1.22222 -0.00000 -0.00003 -0.00002 -0.00005 1.22216 D12 -3.00841 0.00000 -0.00004 0.00000 -0.00003 -3.00844 D13 -2.88501 0.00000 -0.00005 0.00003 -0.00002 -2.88503 D14 1.30945 -0.00000 -0.00005 0.00002 -0.00003 1.30941 D15 -0.80257 -0.00000 -0.00005 0.00000 -0.00004 -0.80261 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.132289D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4201 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0976 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4325 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9619 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9655 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.9632 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.2967 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.7355 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.7472 -DE/DX = 0.0 ! ! A5 A(7,1,10) 106.7942 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.2076 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8625 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.8933 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.6929 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.7537 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.5421 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.0734 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.4928 -DE/DX = 0.0 ! ! A14 A(1,7,8) 106.8996 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 61.8887 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -177.8827 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -57.9741 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -61.1977 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 59.031 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 178.9396 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -179.7088 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -59.4801 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 60.4285 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -52.2344 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 70.0278 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -172.3693 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -165.2986 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 75.0258 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -45.9837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057067 0.033676 0.047485 2 6 0 -0.014767 -0.058186 1.557115 3 8 0 1.213283 0.476825 2.064891 4 1 0 1.311772 0.232233 2.989990 5 1 0 -0.872037 0.518666 1.925848 6 1 0 -0.131560 -1.104885 1.858075 7 8 0 1.125182 -0.738425 -0.481394 8 1 0 1.923580 -0.475497 -0.006423 9 1 0 0.154930 1.086370 -0.247608 10 1 0 -0.862744 -0.359068 -0.389891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514128 0.000000 3 O 2.367096 1.432543 0.000000 4 H 3.205003 1.974127 0.961943 0.000000 5 H 2.150975 1.097103 2.090370 2.446112 0.000000 6 H 2.147123 1.095352 2.086428 2.269872 1.785726 7 O 1.420113 2.432638 2.822793 3.609362 3.371049 8 H 1.935468 2.525072 2.387840 3.139058 3.540834 9 H 1.097644 2.143790 2.615207 3.542580 2.469992 10 H 1.091603 2.144861 3.321831 4.062235 2.476520 6 7 8 9 10 6 H 0.000000 7 O 2.680822 0.000000 8 H 2.845361 0.965488 0.000000 9 H 3.052471 2.079885 2.371861 0.000000 10 H 2.478755 2.025866 2.814996 1.773470 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 -0.730144 0.568096 -0.272056 2 6 0 0.683535 0.601150 0.269239 3 8 0 1.343422 -0.572415 -0.220123 4 1 0 2.155908 -0.713864 0.275047 5 1 0 1.194900 1.507782 -0.077401 6 1 0 0.659586 0.600217 1.364329 7 8 0 -1.449416 -0.565882 0.189964 8 1 0 -0.907187 -1.340632 -0.004762 9 1 0 -0.699073 0.588375 -1.369073 10 1 0 -1.276529 1.449026 0.070031 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3887428 5.5572274 4.5945743 ********************************************************************** 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 -- -19.13997 -19.12097 -10.22624 -10.21869 -1.04365 Alpha occ. eigenvalues -- -1.01698 -0.74988 -0.62707 -0.54300 -0.50411 Alpha occ. eigenvalues -- -0.47273 -0.43240 -0.41505 -0.36708 -0.34113 Alpha occ. eigenvalues -- -0.29808 -0.27951 Alpha virt. eigenvalues -- -0.00886 0.01742 0.02679 0.03851 0.05642 Alpha virt. eigenvalues -- 0.06813 0.07911 0.11493 0.13394 0.14485 Alpha virt. eigenvalues -- 0.15964 0.16501 0.17718 0.18613 0.20197 Alpha virt. eigenvalues -- 0.21567 0.22023 0.23709 0.24140 0.24648 Alpha virt. eigenvalues -- 0.25708 0.26833 0.29959 0.31197 0.34094 Alpha virt. eigenvalues -- 0.42452 0.45182 0.48255 0.49681 0.50385 Alpha virt. eigenvalues -- 0.53349 0.55063 0.57952 0.62749 0.64454 Alpha virt. eigenvalues -- 0.65637 0.66530 0.70765 0.73997 0.80874 Alpha virt. eigenvalues -- 0.86117 0.90852 0.97317 0.98031 1.00811 Alpha virt. eigenvalues -- 1.02848 1.04618 1.06157 1.08173 1.11472 Alpha virt. eigenvalues -- 1.16980 1.22646 1.23530 1.31306 1.33377 Alpha virt. eigenvalues -- 1.34107 1.38770 1.45463 1.46593 1.51329 Alpha virt. eigenvalues -- 1.54458 1.59338 1.66385 1.69998 1.77091 Alpha virt. eigenvalues -- 1.79216 1.80679 1.83087 1.91916 2.02160 Alpha virt. eigenvalues -- 2.07349 2.10369 2.12533 2.15813 2.21212 Alpha virt. eigenvalues -- 2.22820 2.25557 2.28245 2.29930 2.41679 Alpha virt. eigenvalues -- 2.46661 2.47676 2.53337 2.59830 2.63430 Alpha virt. eigenvalues -- 2.72121 2.73447 2.75064 2.82391 2.94870 Alpha virt. eigenvalues -- 2.98246 3.16470 3.27432 3.32206 3.34232 Alpha virt. eigenvalues -- 3.39133 3.42517 3.46655 3.47930 3.52313 Alpha virt. eigenvalues -- 3.54993 3.57698 3.83445 3.93264 4.19555 Alpha virt. eigenvalues -- 4.21912 4.45997 5.00045 5.04513 5.34992 Alpha virt. eigenvalues -- 5.41481 5.74817 5.77898 6.85954 6.89002 Alpha virt. eigenvalues -- 6.96249 6.98553 6.99945 7.06761 7.14270 Alpha virt. eigenvalues -- 7.18046 7.30138 7.33409 23.88952 23.97385 Alpha virt. eigenvalues -- 49.92103 49.95742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935741 0.217148 -0.102301 0.017874 -0.068006 -0.051127 2 C 0.217148 4.913911 0.215801 -0.016407 0.441077 0.440228 3 O -0.102301 0.215801 8.176156 0.252653 -0.040641 -0.047438 4 H 0.017874 -0.016407 0.252653 0.489669 -0.004212 -0.008591 5 H -0.068006 0.441077 -0.040641 -0.004212 0.622395 -0.054572 6 H -0.051127 0.440228 -0.047438 -0.008591 -0.054572 0.609001 7 O 0.175816 -0.011250 -0.003491 -0.001320 0.006974 -0.004745 8 H 0.012432 -0.031370 0.013322 -0.002459 -0.000330 0.001054 9 H 0.385112 -0.013119 -0.002752 -0.000573 -0.004595 0.008359 10 H 0.450226 -0.064709 0.008906 -0.000706 -0.000597 -0.005043 7 8 9 10 1 C 0.175816 0.012432 0.385112 0.450226 2 C -0.011250 -0.031370 -0.013119 -0.064709 3 O -0.003491 0.013322 -0.002752 0.008906 4 H -0.001320 -0.002459 -0.000573 -0.000706 5 H 0.006974 -0.000330 -0.004595 -0.000597 6 H -0.004745 0.001054 0.008359 -0.005043 7 O 8.109890 0.270052 -0.044934 -0.055929 8 H 0.270052 0.459057 -0.006075 0.009219 9 H -0.044934 -0.006075 0.619684 -0.045675 10 H -0.055929 0.009219 -0.045675 0.597926 Mulliken charges: 1 1 C 0.027085 2 C -0.091310 3 O -0.470216 4 H 0.274072 5 H 0.102507 6 H 0.112874 7 O -0.441062 8 H 0.275099 9 H 0.104569 10 H 0.106383 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238037 2 C 0.124071 3 O -0.196144 7 O -0.165963 Electronic spatial extent (au): = 301.3448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2490 Y= 0.9708 Z= 0.5470 Tot= 2.5099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1096 YY= -23.0561 ZZ= -25.9304 XY= -1.3222 XZ= 3.3776 YZ= -0.3370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0775 YY= 1.9759 ZZ= -0.8984 XY= -1.3222 XZ= 3.3776 YZ= -0.3370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.7726 YYY= -7.1666 ZZZ= 0.2206 XYY= -1.1170 XXY= -0.7532 XXZ= 3.3380 XZZ= 0.5807 YZZ= -0.6635 YYZ= 0.3854 XYZ= -2.2922 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -210.5942 YYYY= -91.0187 ZZZZ= -49.3722 XXXY= -17.4388 XXXZ= 9.0730 YYYX= 2.2428 YYYZ= -0.3215 ZZZX= 1.9714 ZZZY= 0.0175 XXYY= -48.9914 XXZZ= -48.1627 YYZZ= -25.8269 XXYZ= -2.2246 YYXZ= -0.2115 ZZXY= -0.6242 N-N= 1.330687609721D+02 E-N=-8.070953529679D+02 KE= 2.294913064732D+02 B after Tr= 0.142966 0.264692 -0.018850 Rot= 0.996431 -0.084003 0.004683 -0.006777 Ang= -9.68 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=1.51412768 B2=1.43254315 B3=0.96194278 B4=1.09710294 B5=1.09535174 B6=1.42011333 B7=0.96548848 B8=1.09764373 B9=1.09160346 A1=106.86249099 A2=109.49283331 A3=109.89325802 A4=109.69290342 A5=111.96321302 A6=106.89955591 A7=109.29666395 A8=109.73550018 D1=-165.29863517 D2=120.22864505 D3=-119.86273749 D4=61.88867996 D5=-52.23441915 D6=-61.19768301 D7=-179.70877584 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\03-Apr- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H6O2 ethylene glycol\\0,1\C ,0.057067072,0.0336763371,0.0474850995\C,-0.0147668048,-0.0581863648,1 .5571154383\O,1.2132832191,0.4768251315,2.0648906956\H,1.3117716893,0. 2322328267,2.9899899034\H,-0.8720373864,0.5186659931,1.9258475433\H,-0 .1315596073,-1.1048850991,1.8580749676\O,1.1251817232,-0.7384247058,-0 .4813938354\H,1.9235801085,-0.4754973662,-0.0064230541\H,0.1549296921, 1.0863703845,-0.2476079442\H,-0.8627436982,-0.3590682991,-0.3898910764 \\Version=ES64L-G16RevC.01\State=1-A\HF=-230.3402679\RMSD=3.451e-09\RM SF=4.513e-06\Dipole=-0.3908671,0.0982655,0.9014988\Quadrupole=1.409743 8,-2.0778401,0.6680964,-0.2840644,0.7982129,-2.2055649\PG=C01 [X(C2H6O 2)]\\@ The archive entry for this job was punched. EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 27 minutes 59.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 14.8 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 3 13:36:27 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-1704971/373223/Gau-1149806.chk" ---------------------- C2H6O2 ethylene glycol ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.057067072,0.0336763371,0.0474850995 C,0,-0.0147668048,-0.0581863648,1.5571154383 O,0,1.2132832191,0.4768251315,2.0648906956 H,0,1.3117716893,0.2322328267,2.9899899034 H,0,-0.8720373864,0.5186659931,1.9258475433 H,0,-0.1315596073,-1.1048850991,1.8580749676 O,0,1.1251817232,-0.7384247058,-0.4813938354 H,0,1.9235801085,-0.4754973662,-0.0064230541 H,0,0.1549296921,1.0863703845,-0.2476079442 H,0,-0.8627436982,-0.3590682991,-0.3898910764 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4201 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0976 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4325 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0954 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9619 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9655 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 111.9632 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.2967 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.7355 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 110.7472 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 106.7942 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.2076 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.8625 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.8933 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.6929 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 110.7537 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 110.5421 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 109.0734 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.4928 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 106.8996 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 61.8887 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -177.8827 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -57.9741 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -61.1977 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 59.031 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 178.9396 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -179.7088 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -59.4801 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) 60.4285 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -52.2344 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) 70.0278 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) -172.3693 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -165.2986 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 75.0258 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -45.9837 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 0.057067 0.033676 0.047485 2 6 0 -0.014767 -0.058186 1.557115 3 8 0 1.213283 0.476825 2.064891 4 1 0 1.311772 0.232233 2.989990 5 1 0 -0.872037 0.518666 1.925848 6 1 0 -0.131560 -1.104885 1.858075 7 8 0 1.125182 -0.738425 -0.481394 8 1 0 1.923580 -0.475497 -0.006423 9 1 0 0.154930 1.086370 -0.247608 10 1 0 -0.862744 -0.359068 -0.389891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514128 0.000000 3 O 2.367096 1.432543 0.000000 4 H 3.205003 1.974127 0.961943 0.000000 5 H 2.150975 1.097103 2.090370 2.446112 0.000000 6 H 2.147123 1.095352 2.086428 2.269872 1.785726 7 O 1.420113 2.432638 2.822793 3.609362 3.371049 8 H 1.935468 2.525072 2.387840 3.139058 3.540834 9 H 1.097644 2.143790 2.615207 3.542580 2.469992 10 H 1.091603 2.144861 3.321831 4.062235 2.476520 6 7 8 9 10 6 H 0.000000 7 O 2.680822 0.000000 8 H 2.845361 0.965488 0.000000 9 H 3.052471 2.079885 2.371861 0.000000 10 H 2.478755 2.025866 2.814996 1.773470 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 -0.730144 0.568096 -0.272056 2 6 0 0.683535 0.601150 0.269239 3 8 0 1.343422 -0.572415 -0.220123 4 1 0 2.155908 -0.713864 0.275047 5 1 0 1.194900 1.507782 -0.077401 6 1 0 0.659586 0.600217 1.364329 7 8 0 -1.449416 -0.565882 0.189964 8 1 0 -0.907187 -1.340632 -0.004762 9 1 0 -0.699073 0.588375 -1.369073 10 1 0 -1.276529 1.449026 0.070031 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3887428 5.5572274 4.5945743 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 133.0687609721 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= 1.19D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373223/Gau-1149806.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) = -230.340267927 A.U. after 1 cycles NFock= 1 Conv=0.17D-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 0.27729837D+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= 2.11D+01 1.13D+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= 1.90D+00 2.77D-01. 30 vectors produced by pass 2 Test12= 6.54D-15 3.03D-09 XBig12= 2.72D-02 2.70D-02. 30 vectors produced by pass 3 Test12= 6.54D-15 3.03D-09 XBig12= 7.39D-05 1.50D-03. 30 vectors produced by pass 4 Test12= 6.54D-15 3.03D-09 XBig12= 1.13D-07 6.03D-05. 19 vectors produced by pass 5 Test12= 6.54D-15 3.03D-09 XBig12= 1.30D-10 1.73D-06. 3 vectors produced by pass 6 Test12= 6.54D-15 3.03D-09 XBig12= 9.87D-14 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 172 with 33 vectors. Isotropic polarizability for W= 0.000000 36.10 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 -- -19.13997 -19.12097 -10.22624 -10.21869 -1.04365 Alpha occ. eigenvalues -- -1.01698 -0.74988 -0.62707 -0.54300 -0.50411 Alpha occ. eigenvalues -- -0.47273 -0.43240 -0.41505 -0.36708 -0.34113 Alpha occ. eigenvalues -- -0.29808 -0.27951 Alpha virt. eigenvalues -- -0.00886 0.01742 0.02679 0.03851 0.05642 Alpha virt. eigenvalues -- 0.06813 0.07911 0.11493 0.13394 0.14485 Alpha virt. eigenvalues -- 0.15964 0.16501 0.17718 0.18613 0.20197 Alpha virt. eigenvalues -- 0.21567 0.22023 0.23709 0.24140 0.24648 Alpha virt. eigenvalues -- 0.25708 0.26833 0.29959 0.31197 0.34094 Alpha virt. eigenvalues -- 0.42452 0.45182 0.48255 0.49681 0.50385 Alpha virt. eigenvalues -- 0.53349 0.55063 0.57952 0.62749 0.64454 Alpha virt. eigenvalues -- 0.65637 0.66530 0.70765 0.73997 0.80874 Alpha virt. eigenvalues -- 0.86117 0.90852 0.97317 0.98031 1.00811 Alpha virt. eigenvalues -- 1.02848 1.04618 1.06157 1.08173 1.11472 Alpha virt. eigenvalues -- 1.16980 1.22646 1.23530 1.31306 1.33377 Alpha virt. eigenvalues -- 1.34107 1.38770 1.45463 1.46593 1.51329 Alpha virt. eigenvalues -- 1.54458 1.59338 1.66385 1.69998 1.77091 Alpha virt. eigenvalues -- 1.79216 1.80679 1.83087 1.91916 2.02160 Alpha virt. eigenvalues -- 2.07349 2.10369 2.12533 2.15813 2.21212 Alpha virt. eigenvalues -- 2.22820 2.25557 2.28245 2.29930 2.41679 Alpha virt. eigenvalues -- 2.46661 2.47676 2.53337 2.59830 2.63430 Alpha virt. eigenvalues -- 2.72121 2.73447 2.75064 2.82391 2.94870 Alpha virt. eigenvalues -- 2.98246 3.16470 3.27432 3.32206 3.34232 Alpha virt. eigenvalues -- 3.39133 3.42517 3.46655 3.47930 3.52313 Alpha virt. eigenvalues -- 3.54993 3.57698 3.83445 3.93264 4.19555 Alpha virt. eigenvalues -- 4.21912 4.45997 5.00045 5.04513 5.34992 Alpha virt. eigenvalues -- 5.41481 5.74817 5.77898 6.85954 6.89002 Alpha virt. eigenvalues -- 6.96249 6.98553 6.99945 7.06761 7.14270 Alpha virt. eigenvalues -- 7.18046 7.30138 7.33409 23.88952 23.97385 Alpha virt. eigenvalues -- 49.92103 49.95742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935741 0.217148 -0.102301 0.017874 -0.068006 -0.051127 2 C 0.217148 4.913912 0.215801 -0.016407 0.441077 0.440228 3 O -0.102301 0.215801 8.176156 0.252653 -0.040641 -0.047438 4 H 0.017874 -0.016407 0.252653 0.489669 -0.004212 -0.008591 5 H -0.068006 0.441077 -0.040641 -0.004212 0.622395 -0.054572 6 H -0.051127 0.440228 -0.047438 -0.008591 -0.054572 0.609001 7 O 0.175816 -0.011250 -0.003491 -0.001320 0.006974 -0.004745 8 H 0.012432 -0.031370 0.013322 -0.002459 -0.000330 0.001054 9 H 0.385112 -0.013119 -0.002752 -0.000573 -0.004595 0.008359 10 H 0.450226 -0.064709 0.008906 -0.000706 -0.000597 -0.005043 7 8 9 10 1 C 0.175816 0.012432 0.385112 0.450226 2 C -0.011250 -0.031370 -0.013119 -0.064709 3 O -0.003491 0.013322 -0.002752 0.008906 4 H -0.001320 -0.002459 -0.000573 -0.000706 5 H 0.006974 -0.000330 -0.004595 -0.000597 6 H -0.004745 0.001054 0.008359 -0.005043 7 O 8.109890 0.270052 -0.044934 -0.055929 8 H 0.270052 0.459057 -0.006075 0.009219 9 H -0.044934 -0.006075 0.619684 -0.045675 10 H -0.055929 0.009219 -0.045675 0.597926 Mulliken charges: 1 1 C 0.027086 2 C -0.091311 3 O -0.470216 4 H 0.274072 5 H 0.102507 6 H 0.112874 7 O -0.441062 8 H 0.275099 9 H 0.104569 10 H 0.106383 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238037 2 C 0.124071 3 O -0.196144 7 O -0.165964 APT charges: 1 1 C 0.466613 2 C 0.448081 3 O -0.625639 4 H 0.255033 5 H -0.063143 6 H -0.053917 7 O -0.620079 8 H 0.271440 9 H -0.061034 10 H -0.017356 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.388224 2 C 0.331020 3 O -0.370605 7 O -0.348639 Electronic spatial extent (au): = 301.3448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2490 Y= 0.9708 Z= 0.5470 Tot= 2.5099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1096 YY= -23.0561 ZZ= -25.9304 XY= -1.3222 XZ= 3.3776 YZ= -0.3370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0775 YY= 1.9759 ZZ= -0.8984 XY= -1.3222 XZ= 3.3776 YZ= -0.3370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.7726 YYY= -7.1666 ZZZ= 0.2206 XYY= -1.1170 XXY= -0.7532 XXZ= 3.3380 XZZ= 0.5807 YZZ= -0.6635 YYZ= 0.3854 XYZ= -2.2922 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -210.5942 YYYY= -91.0187 ZZZZ= -49.3722 XXXY= -17.4388 XXXZ= 9.0730 YYYX= 2.2428 YYYZ= -0.3215 ZZZX= 1.9714 ZZZY= 0.0175 XXYY= -48.9914 XXZZ= -48.1627 YYZZ= -25.8268 XXYZ= -2.2246 YYXZ= -0.2115 ZZXY= -0.6242 N-N= 1.330687609721D+02 E-N=-8.070953547379D+02 KE= 2.294913071588D+02 Exact polarizability: 38.212 -0.351 36.888 0.634 -0.452 33.209 Approx polarizability: 46.918 -0.836 49.039 -0.002 -0.301 44.842 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 --- -9.3532 -2.0965 0.0006 0.0011 0.0013 4.9048 Low frequencies --- 161.3321 243.5680 323.7306 Diagonal vibrational polarizability: 29.8950280 25.3835343 36.3389561 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 -- 161.3318 243.5680 323.7306 Red. masses -- 3.1745 1.1067 2.0136 Frc consts -- 0.0487 0.0387 0.1243 IR Inten -- 8.2127 114.9241 8.2229 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 -0.07 -0.01 -0.00 -0.01 -0.06 0.01 0.11 2 6 -0.02 -0.10 0.08 -0.01 0.00 -0.01 0.06 0.01 -0.12 3 8 0.21 0.10 -0.09 0.04 0.04 -0.05 0.14 -0.02 0.07 4 1 0.22 0.18 -0.08 -0.50 -0.55 0.66 0.08 0.08 0.19 5 1 -0.10 0.04 0.32 -0.00 0.02 0.04 -0.07 -0.02 -0.39 6 1 -0.16 -0.32 0.07 -0.03 -0.04 -0.02 0.25 0.25 -0.12 7 8 -0.20 0.10 0.09 0.01 -0.00 0.03 -0.12 -0.02 -0.05 8 1 -0.48 -0.08 0.04 -0.00 0.01 -0.05 -0.32 -0.06 -0.40 9 1 0.18 -0.35 -0.07 -0.03 -0.02 -0.01 -0.28 0.26 0.11 10 1 0.10 0.02 -0.33 -0.02 0.00 -0.02 0.06 -0.03 0.39 4 5 6 A A A Frequencies -- 421.5395 523.4809 870.2566 Red. masses -- 1.2131 2.3191 2.2201 Frc consts -- 0.1270 0.3744 0.9906 IR Inten -- 122.8506 16.7589 32.1001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.12 -0.11 0.09 0.19 -0.12 -0.01 2 6 0.01 -0.02 -0.01 0.13 0.12 0.07 -0.04 -0.09 -0.10 3 8 0.05 -0.00 -0.02 -0.11 0.06 -0.03 -0.10 0.12 0.04 4 1 0.00 -0.02 0.06 -0.13 -0.24 -0.10 -0.12 0.07 0.04 5 1 -0.03 -0.01 -0.04 -0.01 0.08 -0.27 -0.19 0.04 0.01 6 1 0.07 -0.01 -0.01 0.47 0.33 0.07 -0.26 -0.05 -0.09 7 8 -0.07 -0.00 -0.06 -0.11 -0.05 -0.06 0.02 0.04 -0.01 8 1 0.42 0.10 0.88 -0.17 -0.12 0.07 -0.21 -0.17 0.19 9 1 -0.04 0.09 0.03 0.43 -0.30 0.09 -0.19 0.28 -0.01 10 1 0.03 0.02 0.11 -0.01 -0.08 -0.23 0.51 -0.12 0.52 7 8 9 A A A Frequencies -- 887.2272 1046.8884 1070.3547 Red. masses -- 2.0113 2.6255 3.1802 Frc consts -- 0.9328 1.6954 2.1466 IR Inten -- 15.7045 66.5906 89.0408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.11 0.06 0.19 0.04 0.20 0.07 0.10 2 6 0.19 0.10 -0.02 0.04 -0.19 -0.11 -0.16 0.22 -0.09 3 8 -0.03 0.02 0.03 -0.05 0.11 0.04 0.03 -0.17 -0.06 4 1 0.03 -0.18 -0.13 -0.10 0.31 0.16 -0.07 0.42 0.30 5 1 0.53 0.09 0.47 0.10 -0.19 -0.07 -0.06 0.29 0.29 6 1 -0.28 -0.20 -0.03 0.10 -0.16 -0.10 -0.41 -0.19 -0.10 7 8 -0.09 -0.10 0.04 -0.08 -0.13 0.04 -0.06 -0.08 0.01 8 1 -0.09 -0.12 0.09 0.32 0.19 -0.20 -0.10 -0.12 0.03 9 1 -0.38 0.14 -0.11 0.26 -0.27 0.04 0.31 -0.02 0.12 10 1 -0.02 -0.08 0.18 0.20 0.40 -0.34 0.12 0.07 -0.02 10 11 12 A A A Frequencies -- 1110.1589 1177.5644 1259.9827 Red. masses -- 2.1072 1.0877 1.1087 Frc consts -- 1.5301 0.8886 1.0370 IR Inten -- 23.2558 22.1826 4.8263 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.11 -0.15 0.01 0.04 -0.05 0.01 -0.02 0.06 2 6 -0.09 -0.01 0.14 0.00 -0.04 0.02 -0.03 -0.01 0.03 3 8 0.04 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.02 -0.04 4 1 0.08 -0.29 -0.18 -0.12 0.42 0.27 -0.03 0.12 0.05 5 1 -0.20 -0.14 -0.38 0.18 -0.16 -0.06 0.57 -0.43 -0.14 6 1 0.01 0.53 0.13 0.29 -0.06 0.02 -0.44 0.40 0.03 7 8 -0.05 -0.10 0.07 0.02 -0.00 0.01 0.01 0.01 -0.03 8 1 0.03 -0.03 -0.01 -0.31 -0.27 0.20 -0.04 -0.03 0.02 9 1 0.02 0.39 -0.14 0.21 0.30 -0.04 -0.15 -0.23 0.06 10 1 0.26 0.08 0.19 -0.40 -0.26 0.05 -0.02 -0.01 -0.01 13 14 15 A A A Frequencies -- 1290.4177 1377.9517 1416.6616 Red. masses -- 1.2511 1.1958 1.2327 Frc consts -- 1.2274 1.3378 1.4576 IR Inten -- 46.8708 3.6439 34.0936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.06 -0.05 -0.09 -0.01 -0.09 -0.00 0.01 2 6 0.01 0.04 0.08 -0.01 0.03 -0.03 -0.08 0.04 -0.02 3 8 -0.02 -0.03 -0.04 0.00 0.01 0.00 0.01 0.01 0.02 4 1 -0.14 0.50 0.31 0.01 -0.02 -0.02 0.05 -0.18 -0.11 5 1 0.11 -0.02 0.04 0.26 -0.13 -0.02 0.33 -0.14 0.11 6 1 0.37 -0.04 0.09 -0.14 -0.05 -0.04 0.30 -0.12 -0.02 7 8 -0.02 0.01 0.00 -0.04 0.01 0.04 0.04 -0.02 -0.02 8 1 0.24 0.22 -0.16 0.33 0.31 -0.20 -0.32 -0.31 0.18 9 1 -0.33 -0.07 -0.06 0.65 0.39 -0.00 0.21 0.05 0.02 10 1 0.42 0.14 0.10 0.05 -0.12 0.18 0.50 0.39 -0.04 16 17 18 A A A Frequencies -- 1443.6217 1495.8551 1503.9641 Red. masses -- 1.4826 1.0894 1.0895 Frc consts -- 1.8204 1.4362 1.4519 IR Inten -- 12.5988 3.2825 5.7085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.00 -0.03 0.06 -0.05 0.00 -0.01 0.01 2 6 0.15 -0.03 0.04 -0.01 -0.00 -0.00 -0.02 -0.06 -0.05 3 8 -0.02 -0.03 -0.04 0.00 -0.00 0.00 -0.00 -0.01 -0.01 4 1 -0.09 0.28 0.19 -0.00 -0.00 0.00 -0.00 0.01 0.00 5 1 -0.34 0.22 -0.06 -0.02 0.04 0.07 0.05 0.20 0.66 6 1 -0.51 0.27 0.03 0.07 0.06 -0.00 0.22 0.67 -0.02 7 8 0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 8 1 -0.19 -0.18 0.11 -0.02 -0.01 0.01 0.04 0.04 -0.02 9 1 0.30 0.10 0.01 0.29 -0.64 -0.03 0.03 0.10 0.01 10 1 0.27 0.27 -0.03 0.04 -0.19 0.67 -0.04 -0.02 -0.07 19 20 21 A A A Frequencies -- 2990.9369 2993.9304 3038.9953 Red. masses -- 1.0628 1.0657 1.1044 Frc consts -- 5.6018 5.6283 6.0095 IR Inten -- 40.1765 44.3856 60.0898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 -0.01 0.01 -0.06 -0.01 0.01 -0.01 2 6 -0.03 -0.05 -0.01 0.02 0.02 0.03 0.02 0.04 -0.08 3 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 5 1 0.35 0.61 -0.25 -0.20 -0.33 0.14 -0.26 -0.42 0.16 6 1 -0.01 -0.02 0.32 0.02 0.01 -0.47 -0.01 -0.01 0.81 7 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.01 0.00 0.55 -0.02 0.00 0.77 -0.00 0.00 0.21 10 1 0.08 -0.14 -0.07 0.07 -0.10 -0.05 0.06 -0.11 -0.04 22 23 24 A A A Frequencies -- 3082.7675 3801.2999 3850.9473 Red. masses -- 1.0945 1.0657 1.0669 Frc consts -- 6.1282 9.0727 9.3216 IR Inten -- 29.5907 41.3425 44.6547 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.04 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 -0.05 0.01 -0.03 4 1 -0.00 0.00 0.00 0.01 -0.00 0.01 0.84 -0.16 0.51 5 1 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 0.00 -0.00 0.11 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 8 -0.00 0.00 0.00 0.03 -0.05 -0.01 -0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 -0.54 0.81 0.19 0.01 -0.01 -0.00 9 1 0.01 -0.01 0.22 0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.49 0.77 0.31 -0.01 0.01 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 -- 117.276715 324.755688 392.798350 X 0.999555 -0.005560 0.029301 Y 0.005857 0.999932 -0.010063 Z -0.029243 0.010230 0.999520 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.73854 0.26670 0.22050 Rotational constants (GHZ): 15.38874 5.55723 4.59457 Zero-point vibrational energy 223602.6 (Joules/Mol) 53.44230 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.12 350.44 465.78 606.50 753.17 (Kelvin) 1252.11 1276.52 1506.24 1540.00 1597.27 1694.25 1812.83 1856.62 1982.57 2038.26 2077.05 2152.20 2163.87 4303.29 4307.60 4372.44 4435.41 5469.22 5540.65 Zero-point correction= 0.085166 (Hartree/Particle) Thermal correction to Energy= 0.090279 Thermal correction to Enthalpy= 0.091224 Thermal correction to Gibbs Free Energy= 0.057824 Sum of electronic and zero-point Energies= -230.255102 Sum of electronic and thermal Energies= -230.249989 Sum of electronic and thermal Enthalpies= -230.249044 Sum of electronic and thermal Free Energies= -230.282444 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.651 16.838 70.296 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 24.218 Vibrational 54.874 10.876 7.783 Vibration 1 0.622 1.890 2.534 Vibration 2 0.659 1.773 1.777 Vibration 3 0.708 1.628 1.291 Vibration 4 0.784 1.423 0.887 Vibration 5 0.878 1.198 0.602 Q Log10(Q) Ln(Q) Total Bot 0.252962D-26 -26.596944 -61.241727 Total V=0 0.377169D+13 12.576536 28.958545 Vib (Bot) 0.300825D-38 -38.521687 -88.699461 Vib (Bot) 1 0.125259D+01 0.097808 0.225211 Vib (Bot) 2 0.803717D+00 -0.094897 -0.218508 Vib (Bot) 3 0.579375D+00 -0.237040 -0.545806 Vib (Bot) 4 0.416052D+00 -0.380852 -0.876945 Vib (Bot) 5 0.307361D+00 -0.512351 -1.179731 Vib (V=0) 0.448532D+01 0.651794 1.500811 Vib (V=0) 1 0.184869D+01 0.266865 0.614479 Vib (V=0) 2 0.144655D+01 0.160334 0.369183 Vib (V=0) 3 0.126529D+01 0.102192 0.235305 Vib (V=0) 4 0.115046D+01 0.060872 0.140163 Vib (V=0) 5 0.108692D+01 0.036196 0.083345 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192056D+08 7.283428 16.770712 Rotational 0.437839D+05 4.641315 10.687022 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001819 0.000001633 0.000008885 2 6 -0.000006250 0.000000818 -0.000014482 3 8 0.000007720 0.000004495 0.000005934 4 1 -0.000001355 0.000000489 0.000000973 5 1 0.000000441 0.000001917 -0.000000483 6 1 -0.000001172 0.000001755 -0.000003952 7 8 0.000003208 -0.000004095 0.000000485 8 1 -0.000007699 -0.000000750 -0.000000679 9 1 0.000000439 -0.000002475 0.000004097 10 1 0.000002848 -0.000003787 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014482 RMS 0.000004510 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012073 RMS 0.000003783 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 --- 0.00206 0.00309 0.00761 0.04688 0.04806 Eigenvalues --- 0.05512 0.06367 0.09727 0.10176 0.11888 Eigenvalues --- 0.13268 0.15448 0.16986 0.22380 0.24896 Eigenvalues --- 0.29563 0.31475 0.31841 0.32245 0.33392 Eigenvalues --- 0.37146 0.37902 0.52151 0.53350 Angle between quadratic step and forces= 37.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86129 -0.00001 0.00000 -0.00005 -0.00005 2.86124 R2 2.68363 -0.00000 0.00000 0.00000 0.00000 2.68363 R3 2.07425 -0.00000 0.00000 -0.00001 -0.00001 2.07424 R4 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R5 2.70711 0.00001 0.00000 0.00004 0.00004 2.70715 R6 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 R7 2.06991 -0.00000 0.00000 -0.00001 -0.00001 2.06991 R8 1.81781 0.00000 0.00000 0.00000 0.00000 1.81781 R9 1.82451 -0.00001 0.00000 -0.00001 -0.00001 1.82450 A1 1.95413 0.00000 0.00000 0.00001 0.00001 1.95414 A2 1.90759 -0.00000 0.00000 -0.00001 -0.00001 1.90757 A3 1.91525 0.00000 0.00000 -0.00001 -0.00001 1.91524 A4 1.93290 0.00000 0.00000 0.00002 0.00002 1.93292 A5 1.86391 -0.00000 0.00000 -0.00003 -0.00003 1.86388 A6 1.88858 0.00000 0.00000 0.00002 0.00002 1.88860 A7 1.86510 0.00001 0.00000 0.00003 0.00003 1.86513 A8 1.91800 -0.00000 0.00000 0.00001 0.00001 1.91801 A9 1.91450 -0.00001 0.00000 -0.00003 -0.00003 1.91447 A10 1.93302 -0.00000 0.00000 -0.00002 -0.00002 1.93300 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.90369 0.00000 0.00000 0.00001 0.00001 1.90370 A13 1.91101 -0.00000 0.00000 -0.00002 -0.00002 1.91099 A14 1.86575 -0.00001 0.00000 -0.00003 -0.00003 1.86572 D1 1.08016 0.00000 0.00000 0.00002 0.00002 1.08018 D2 -3.10464 0.00000 0.00000 0.00002 0.00002 -3.10462 D3 -1.01184 0.00000 0.00000 0.00002 0.00002 -1.01182 D4 -1.06810 -0.00000 0.00000 -0.00001 -0.00001 -1.06811 D5 1.03028 0.00000 0.00000 -0.00000 -0.00000 1.03028 D6 3.12308 -0.00000 0.00000 -0.00000 -0.00000 3.12308 D7 -3.13651 -0.00000 0.00000 -0.00002 -0.00002 -3.13653 D8 -1.03812 -0.00000 0.00000 -0.00002 -0.00002 -1.03815 D9 1.05468 -0.00000 0.00000 -0.00002 -0.00002 1.05465 D10 -0.91166 0.00000 0.00000 -0.00003 -0.00003 -0.91170 D11 1.22222 -0.00000 0.00000 -0.00003 -0.00003 1.22218 D12 -3.00841 0.00000 0.00000 -0.00001 -0.00001 -3.00842 D13 -2.88501 0.00000 0.00000 0.00001 0.00001 -2.88500 D14 1.30945 -0.00000 0.00000 -0.00001 -0.00001 1.30944 D15 -0.80257 -0.00000 0.00000 -0.00001 -0.00001 -0.80258 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.108185D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4201 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0976 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4325 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9619 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9655 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.9632 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.2967 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.7355 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.7472 -DE/DX = 0.0 ! ! A5 A(7,1,10) 106.7942 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.2076 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8625 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.8933 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.6929 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.7537 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.5421 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.0734 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.4928 -DE/DX = 0.0 ! ! A14 A(1,7,8) 106.8996 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 61.8887 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -177.8827 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -57.9741 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -61.1977 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 59.031 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 178.9396 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -179.7088 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -59.4801 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 60.4285 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -52.2344 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 70.0278 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -172.3693 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -165.2986 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 75.0258 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -45.9837 -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 0.987488D+00 0.250995D+01 0.837228D+01 x -0.390867D+00 -0.993486D+00 -0.331391D+01 y 0.982657D-01 0.249767D+00 0.833132D+00 z 0.901499D+00 0.229138D+01 0.764322D+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 0.361031D+02 0.534993D+01 0.595260D+01 aniso 0.472788D+01 0.700599D+00 0.779522D+00 xx 0.367576D+02 0.544691D+01 0.606051D+01 yx -0.715581D+00 -0.106038D+00 -0.117983D+00 yy 0.334016D+02 0.494960D+01 0.550718D+01 zx 0.536870D+00 0.795560D-01 0.885180D-01 zy 0.831984D+00 0.123287D+00 0.137176D+00 zz 0.381501D+02 0.565327D+01 0.629011D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.13583745 0.05660066 0.04556701 6 1.13682417 -0.40277432 2.68639290 8 3.66806167 0.55531536 2.74442954 1 4.52138289 -0.07463534 4.22071962 1 -0.05224572 0.57897929 4.07222505 1 1.11858133 -2.43164848 3.09612954 8 1.56332620 -1.25389010 -1.81097126 1 3.31401402 -0.81785257 -1.53931739 1 0.12585869 2.09490590 -0.33876193 1 -1.80242597 -0.63527992 -0.09482631 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.987488D+00 0.250995D+01 0.837228D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.987488D+00 0.250995D+01 0.837228D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.361031D+02 0.534993D+01 0.595260D+01 aniso 0.472788D+01 0.700599D+00 0.779522D+00 xx 0.373510D+02 0.553485D+01 0.615835D+01 yx -0.496238D+00 -0.735349D-01 -0.818186D-01 yy 0.332538D+02 0.492770D+01 0.548281D+01 zx 0.851055D+00 0.126113D+00 0.140320D+00 zy 0.600175D+00 0.889368D-01 0.989555D-01 zz 0.377045D+02 0.558723D+01 0.621663D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\03-Apr- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H6O2 ethylene glycol\\0,1\C,0.057067072,0.0336763371,0. 0474850995\C,-0.0147668048,-0.0581863648,1.5571154383\O,1.2132832191,0 .4768251315,2.0648906956\H,1.3117716893,0.2322328267,2.9899899034\H,-0 .8720373864,0.5186659931,1.9258475433\H,-0.1315596073,-1.1048850991,1. 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MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 5 minutes 55.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.9 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 3 13:36:50 2026.