Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/61834/Gau-464008.inp" -scrdir="/scratch/webmo-1704971/61834/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 464009. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Aug-2023 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C2H4O2-Acetic Acid ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.51189 B2 1.34394 B3 0.97173 B4 1.20679 B5 1.11385 B6 1.11383 B7 1.1137 A1 111.94095 A2 102.2532 A3 127.37787 A4 110.45468 A5 110.37899 A6 110.42359 D1 -179.91057 D2 -179.97373 D3 -59.39937 D4 61.35621 D5 -179.03253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 estimate D2E/DX2 ! ! R2 R(1,6) 1.1139 estimate D2E/DX2 ! ! R3 R(1,7) 1.1138 estimate D2E/DX2 ! ! R4 R(1,8) 1.1137 estimate D2E/DX2 ! ! R5 R(2,3) 1.3439 estimate D2E/DX2 ! ! R6 R(2,5) 1.2068 estimate D2E/DX2 ! ! R7 R(3,4) 0.9717 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.4547 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.379 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.4236 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.1141 estimate D2E/DX2 ! ! A5 A(6,1,8) 108.1918 estimate D2E/DX2 ! ! A6 A(7,1,8) 108.2131 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.9409 estimate D2E/DX2 ! ! A8 A(1,2,5) 127.3779 estimate D2E/DX2 ! ! A9 A(3,2,5) 120.6812 estimate D2E/DX2 ! ! A10 A(2,3,4) 102.2532 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -59.3994 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 120.6269 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 61.3562 estimate D2E/DX2 ! ! D4 D(7,1,2,5) -118.6175 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -179.0325 estimate D2E/DX2 ! ! D6 D(8,1,2,5) 0.9937 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.9106 estimate D2E/DX2 ! ! D8 D(5,2,3,4) 0.0652 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= 35 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 1.511891 3 8 0 1.246599 0.000000 2.014056 4 1 0 1.083079 -0.001482 2.971922 5 8 0 -0.958974 -0.000440 2.244495 6 1 0 0.531258 0.898286 -0.389255 7 1 0 0.500511 -0.916335 -0.387868 8 1 0 -1.043545 0.017623 -0.388636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511891 0.000000 3 O 2.368635 1.343942 0.000000 4 H 3.163129 1.817899 0.971725 0.000000 5 O 2.440776 1.206789 2.217579 2.167748 0.000000 6 H 1.113854 2.168757 2.663556 3.523010 3.156760 7 H 1.113832 2.167779 2.676855 3.530514 3.146155 8 H 1.113703 2.168248 3.319337 3.976964 2.634550 6 7 8 6 H 0.000000 7 H 1.814882 0.000000 8 H 1.804321 1.804546 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406570 -0.073858 0.000086 2 6 0 0.093077 0.118163 -0.000205 3 8 0 0.749503 -1.054562 -0.000132 4 1 0 1.678844 -0.770710 0.001144 5 8 0 0.697952 1.162417 -0.000036 6 1 0 -1.725354 -0.650395 -0.898053 7 1 0 -1.727569 -0.619432 0.916564 8 1 0 -1.924599 0.911874 -0.017603 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6266061 9.2399898 5.3286053 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0069238848 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.47D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3647280. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.079987380 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0089 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19591 -19.13829 -10.32342 -10.20770 -1.11393 Alpha occ. eigenvalues -- -1.01463 -0.75552 -0.60699 -0.48710 -0.47983 Alpha occ. eigenvalues -- -0.46927 -0.40563 -0.39616 -0.39465 -0.31835 Alpha occ. eigenvalues -- -0.27625 Alpha virt. eigenvalues -- 0.01001 0.07774 0.11015 0.14793 0.16615 Alpha virt. eigenvalues -- 0.21490 0.29672 0.33078 0.52303 0.53704 Alpha virt. eigenvalues -- 0.58312 0.60975 0.62896 0.67328 0.75432 Alpha virt. eigenvalues -- 0.79126 0.83640 0.84610 0.88281 0.91727 Alpha virt. eigenvalues -- 0.92897 0.96339 1.03354 1.06203 1.09085 Alpha virt. eigenvalues -- 1.32619 1.37737 1.40182 1.49312 1.56921 Alpha virt. eigenvalues -- 1.71021 1.71893 1.79897 1.81130 1.84241 Alpha virt. eigenvalues -- 1.90824 1.96837 2.04688 2.16932 2.19128 Alpha virt. eigenvalues -- 2.32385 2.44684 2.46864 2.64066 2.69124 Alpha virt. eigenvalues -- 2.80576 2.95631 3.07687 3.79081 4.01380 Alpha virt. eigenvalues -- 4.13604 4.43132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265259 0.344153 -0.102656 0.011808 -0.072218 0.353794 2 C 0.344153 4.286423 0.276114 -0.008233 0.605130 -0.018438 3 O -0.102656 0.276114 8.246340 0.214206 -0.096216 0.002186 4 H 0.011808 -0.008233 0.214206 0.360178 0.016199 -0.000337 5 O -0.072218 0.605130 -0.096216 0.016199 7.998225 0.001114 6 H 0.353794 -0.018438 0.002186 -0.000337 0.001114 0.522629 7 H 0.354288 -0.018534 0.002077 -0.000335 0.001020 -0.021473 8 H 0.362613 -0.025243 0.003042 -0.000330 0.002080 -0.023728 7 8 1 C 0.354288 0.362613 2 C -0.018534 -0.025243 3 O 0.002077 0.003042 4 H -0.000335 -0.000330 5 O 0.001020 0.002080 6 H -0.021473 -0.023728 7 H 0.521784 -0.023489 8 H -0.023489 0.521970 Mulliken charges: 1 1 C -0.517042 2 C 0.558628 3 O -0.545095 4 H 0.406844 5 O -0.455336 6 H 0.184254 7 H 0.184662 8 H 0.183085 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034959 2 C 0.558628 3 O -0.138251 5 O -0.455336 Electronic spatial extent (au): = 253.3959 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7342 Y= -1.3569 Z= 0.0049 Tot= 1.5428 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9696 YY= -27.8429 ZZ= -22.6335 XY= -2.1879 XZ= 0.0005 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1791 YY= -4.6942 ZZ= 0.5151 XY= -2.1879 XZ= 0.0005 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.8243 YYY= -1.0768 ZZZ= 0.0416 XYY= -1.0831 XXY= -4.2910 XXZ= 0.0109 XZZ= 1.1588 YZZ= -0.5461 YYZ= -0.0315 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.7762 YYYY= -117.3599 ZZZZ= -25.5004 XXXY= -9.9676 XXXZ= 0.0110 YYYX= -3.4744 YYYZ= 0.0124 ZZZX= -0.0746 ZZZY= -0.0081 XXYY= -43.2906 XXZZ= -30.4716 YYZZ= -22.5118 XXYZ= -0.0231 YYXZ= 0.0693 ZZXY= 1.2450 N-N= 1.210069238848D+02 E-N=-7.789200392054D+02 KE= 2.270550265826D+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 -0.008059736 0.000295630 -0.013318036 2 6 -0.001381504 0.000118154 -0.010025525 3 8 0.008919212 -0.000051651 -0.000276681 4 1 0.005311261 0.000000908 0.006384748 5 8 -0.011633053 -0.000038187 0.000727283 6 1 -0.002911340 -0.011282930 0.004619160 7 1 -0.002580041 0.011281917 0.004513791 8 1 0.012335201 -0.000323841 0.007375260 ------------------------------------------------------------------- Cartesian Forces: Max 0.013318036 RMS 0.006914360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015482045 RMS 0.006773450 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00609 0.01013 0.02433 0.07237 0.07286 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.31161 0.32195 0.32198 0.32211 Eigenvalues --- 0.53026 0.56331 1.01484 RFO step: Lambda=-3.67888254D-03 EMin= 6.08656916D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03733861 RMS(Int)= 0.00102910 Iteration 2 RMS(Cart)= 0.00090714 RMS(Int)= 0.00005012 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00005012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85706 -0.00319 0.00000 -0.01012 -0.01012 2.84694 R2 2.10488 -0.01210 0.00000 -0.03716 -0.03716 2.06771 R3 2.10484 -0.01201 0.00000 -0.03689 -0.03689 2.06795 R4 2.10459 -0.01414 0.00000 -0.04339 -0.04339 2.06120 R5 2.53968 0.01548 0.00000 0.02731 0.02731 2.56699 R6 2.28050 0.00969 0.00000 0.00951 0.00951 2.29001 R7 1.83629 0.00540 0.00000 0.01011 0.01011 1.84641 A1 1.92780 -0.00039 0.00000 -0.00536 -0.00544 1.92236 A2 1.92648 -0.00034 0.00000 -0.00537 -0.00545 1.92103 A3 1.92726 -0.00273 0.00000 -0.01041 -0.01041 1.91685 A4 1.90440 -0.00179 0.00000 -0.02289 -0.02305 1.88135 A5 1.88830 0.00275 0.00000 0.02322 0.02323 1.91153 A6 1.88868 0.00261 0.00000 0.02168 0.02168 1.91036 A7 1.95374 -0.00221 0.00000 -0.00870 -0.00870 1.94504 A8 2.22316 -0.00629 0.00000 -0.02480 -0.02480 2.19836 A9 2.10628 0.00850 0.00000 0.03349 0.03349 2.13977 A10 1.78466 0.01159 0.00000 0.07079 0.07079 1.85545 D1 -1.03671 0.00135 0.00000 0.01588 0.01583 -1.02089 D2 2.10534 0.00139 0.00000 0.01887 0.01879 2.12413 D3 1.07087 -0.00136 0.00000 -0.01979 -0.01971 1.05116 D4 -2.07027 -0.00132 0.00000 -0.01680 -0.01675 -2.08701 D5 -3.12471 -0.00008 0.00000 -0.00291 -0.00290 -3.12760 D6 0.01734 -0.00004 0.00000 0.00008 0.00007 0.01741 D7 -3.14003 0.00001 0.00000 0.00117 0.00121 -3.13882 D8 0.00114 -0.00003 0.00000 -0.00162 -0.00166 -0.00052 Item Value Threshold Converged? Maximum Force 0.015482 0.000450 NO RMS Force 0.006773 0.000300 NO Maximum Displacement 0.121946 0.001800 NO RMS Displacement 0.037583 0.001200 NO Predicted change in Energy=-1.867173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008816 0.000501 -0.001901 2 6 0 -0.019185 0.001309 1.504600 3 8 0 1.241734 -0.000507 2.009879 4 1 0 1.147610 -0.002438 2.982410 5 8 0 -1.004976 -0.000052 2.209386 6 1 0 0.532068 0.875230 -0.375453 7 1 0 0.502694 -0.892737 -0.373389 8 1 0 -1.032200 0.016345 -0.378926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506536 0.000000 3 O 2.368783 1.358391 0.000000 4 H 3.200537 1.882909 0.977077 0.000000 5 O 2.425310 1.211821 2.255551 2.287182 0.000000 6 H 1.094188 2.145278 2.638247 3.524831 3.132095 7 H 1.094312 2.144415 2.649947 3.531279 3.121007 8 H 1.090741 2.138714 3.298098 4.006308 2.588507 6 7 8 6 H 0.000000 7 H 1.768212 0.000000 8 H 1.784553 1.783917 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394809 -0.119444 0.000050 2 6 0 0.091789 0.124843 -0.001218 3 8 0 0.786825 -1.042269 0.000010 4 1 0 1.732926 -0.798200 0.001673 5 8 0 0.634870 1.208158 0.000263 6 1 0 -1.680110 -0.711541 -0.874748 7 1 0 -1.682002 -0.682715 0.893227 8 1 0 -1.926251 0.832946 -0.015328 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2527973 9.4175655 5.2961527 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6910211890 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.52D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61834/Gau-464009.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999827 -0.000076 -0.000034 -0.018617 Ang= -2.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3647280. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.081752096 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0089 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 -0.001172536 0.000195934 -0.001500096 2 6 -0.003163474 -0.000323768 0.002314640 3 8 0.000331571 0.000078341 0.000858698 4 1 -0.000622736 0.000004971 -0.001491292 5 8 0.002635595 0.000122679 -0.001011531 6 1 0.001038013 -0.000105064 -0.000136303 7 1 0.001042585 0.000047558 -0.000091278 8 1 -0.000089020 -0.000020652 0.001057161 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163474 RMS 0.001188730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002732462 RMS 0.000850504 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.76D-03 DEPred=-1.87D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 5.0454D-01 3.7329D-01 Trust test= 9.45D-01 RLast= 1.24D-01 DXMaxT set to 3.73D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00609 0.01038 0.02433 0.07208 0.07316 Eigenvalues --- 0.15499 0.16000 0.16000 0.16840 0.24913 Eigenvalues --- 0.25563 0.31150 0.31941 0.32196 0.32751 Eigenvalues --- 0.53381 0.56620 1.03062 RFO step: Lambda=-5.49245117D-05 EMin= 6.08654540D-03 Quartic linear search produced a step of -0.03675. Iteration 1 RMS(Cart)= 0.00478261 RMS(Int)= 0.00001787 Iteration 2 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84694 0.00068 0.00037 0.00157 0.00194 2.84888 R2 2.06771 0.00048 0.00137 -0.00050 0.00087 2.06858 R3 2.06795 0.00048 0.00136 -0.00047 0.00089 2.06884 R4 2.06120 -0.00028 0.00159 -0.00308 -0.00149 2.05971 R5 2.56699 -0.00051 -0.00100 0.00054 -0.00046 2.56653 R6 2.29001 -0.00273 -0.00035 -0.00210 -0.00245 2.28756 R7 1.84641 -0.00142 -0.00037 -0.00207 -0.00244 1.84397 A1 1.92236 0.00011 0.00020 -0.00032 -0.00011 1.92224 A2 1.92103 0.00000 0.00020 -0.00106 -0.00086 1.92017 A3 1.91685 -0.00122 0.00038 -0.00640 -0.00601 1.91083 A4 1.88135 -0.00058 0.00085 -0.00765 -0.00680 1.87455 A5 1.91153 0.00086 -0.00085 0.00795 0.00710 1.91863 A6 1.91036 0.00086 -0.00080 0.00763 0.00683 1.91719 A7 1.94504 -0.00042 0.00032 -0.00207 -0.00176 1.94328 A8 2.19836 0.00102 0.00091 0.00267 0.00357 2.20193 A9 2.13977 -0.00060 -0.00123 -0.00058 -0.00182 2.13795 A10 1.85545 -0.00141 -0.00260 -0.00481 -0.00741 1.84803 D1 -1.02089 0.00038 -0.00058 0.00942 0.00884 -1.01205 D2 2.12413 0.00028 -0.00069 -0.00030 -0.00099 2.12314 D3 1.05116 -0.00026 0.00072 -0.00085 -0.00012 1.05103 D4 -2.08701 -0.00037 0.00062 -0.01057 -0.00996 -2.09697 D5 -3.12760 0.00003 0.00011 0.00385 0.00396 -3.12364 D6 0.01741 -0.00008 -0.00000 -0.00587 -0.00587 0.01154 D7 -3.13882 -0.00005 -0.00004 -0.00473 -0.00477 3.13959 D8 -0.00052 0.00005 0.00006 0.00461 0.00466 0.00414 Item Value Threshold Converged? Maximum Force 0.002732 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.011045 0.001800 NO RMS Displacement 0.004784 0.001200 NO Predicted change in Energy=-3.006166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009485 0.000212 -0.002876 2 6 0 -0.020095 -0.002236 1.504647 3 8 0 1.241406 -0.000445 2.007813 4 1 0 1.141765 -0.000337 2.978499 5 8 0 -1.002413 0.000867 2.212042 6 1 0 0.536188 0.873376 -0.374466 7 1 0 0.505879 -0.890925 -0.375459 8 1 0 -1.034316 0.017139 -0.373595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507562 0.000000 3 O 2.368037 1.358148 0.000000 4 H 3.195931 1.876743 0.975787 0.000000 5 O 2.427297 1.210523 2.253095 2.277051 0.000000 6 H 1.094648 2.146442 2.633657 3.517453 3.133463 7 H 1.094781 2.145045 2.648385 3.527965 3.124964 8 H 1.089953 2.134669 3.293983 3.996520 2.585885 6 7 8 6 H 0.000000 7 H 1.764562 0.000000 8 H 1.788750 1.787956 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396582 -0.110356 -0.000552 2 6 0 0.092423 0.125441 0.002001 3 8 0 0.778476 -1.046691 -0.000394 4 1 0 1.723368 -0.803095 -0.000387 5 8 0 0.645061 1.202451 -0.000557 6 1 0 -1.682454 -0.704991 -0.874017 7 1 0 -1.687948 -0.676071 0.890300 8 1 0 -1.916304 0.847567 -0.016985 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2757396 9.4151274 5.2997385 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7462967865 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.51D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61834/Gau-464009.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.000002 0.000101 0.003475 Ang= -0.40 deg. Keep R1 ints in memory in canonical form, NReq=3647280. 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) = -229.081781595 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0089 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 -0.000445116 -0.000336544 -0.000391043 2 6 -0.000811350 0.001084113 0.000308612 3 8 0.000310938 -0.000321849 0.000364586 4 1 0.000019218 -0.000003877 -0.000046365 5 8 0.000620567 -0.000379653 -0.000294637 6 1 0.000231509 0.000059608 0.000113617 7 1 0.000244171 -0.000071781 -0.000058242 8 1 -0.000169938 -0.000030016 0.000003471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084113 RMS 0.000382586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676738 RMS 0.000232725 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.95D-05 DEPred=-3.01D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 6.2780D-01 7.0169D-02 Trust test= 9.81D-01 RLast= 2.34D-02 DXMaxT set to 3.73D-01 ITU= 1 1 0 Eigenvalues --- 0.00607 0.01294 0.02433 0.06361 0.07349 Eigenvalues --- 0.14771 0.15999 0.16089 0.17399 0.24905 Eigenvalues --- 0.25538 0.30732 0.32162 0.32265 0.32380 Eigenvalues --- 0.52731 0.57786 0.97970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.92303635D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35046 0.64954 Iteration 1 RMS(Cart)= 0.00721712 RMS(Int)= 0.00006895 Iteration 2 RMS(Cart)= 0.00007071 RMS(Int)= 0.00004704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84888 0.00033 -0.00126 0.00320 0.00194 2.85082 R2 2.06858 0.00012 -0.00056 0.00110 0.00053 2.06911 R3 2.06884 0.00019 -0.00057 0.00132 0.00075 2.06958 R4 2.05971 0.00016 0.00097 -0.00157 -0.00060 2.05911 R5 2.56653 0.00042 0.00030 0.00042 0.00071 2.56724 R6 2.28756 -0.00068 0.00159 -0.00341 -0.00181 2.28574 R7 1.84397 -0.00005 0.00158 -0.00282 -0.00124 1.84273 A1 1.92224 -0.00026 0.00007 -0.00209 -0.00202 1.92023 A2 1.92017 0.00001 0.00056 -0.00110 -0.00055 1.91962 A3 1.91083 0.00001 0.00391 -0.00648 -0.00257 1.90826 A4 1.87455 -0.00003 0.00442 -0.00914 -0.00472 1.86983 A5 1.91863 0.00018 -0.00461 0.00978 0.00517 1.92380 A6 1.91719 0.00009 -0.00444 0.00916 0.00472 1.92191 A7 1.94328 0.00019 0.00114 -0.00132 -0.00031 1.94297 A8 2.20193 0.00005 -0.00232 0.00417 0.00172 2.20365 A9 2.13795 -0.00023 0.00118 -0.00271 -0.00165 2.13630 A10 1.84803 0.00003 0.00482 -0.00784 -0.00302 1.84501 D1 -1.01205 -0.00012 -0.00574 -0.00860 -0.01436 -1.02640 D2 2.12314 0.00026 0.00064 0.01583 0.01648 2.13962 D3 1.05103 -0.00031 0.00008 -0.02177 -0.02170 1.02934 D4 -2.09697 0.00007 0.00647 0.00266 0.00914 -2.08783 D5 -3.12364 -0.00018 -0.00257 -0.01525 -0.01784 -3.14148 D6 0.01154 0.00020 0.00382 0.00918 0.01300 0.02454 D7 3.13959 0.00019 0.00310 0.01179 0.01485 -3.12874 D8 0.00414 -0.00018 -0.00303 -0.01163 -0.01462 -0.01048 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.022383 0.001800 NO RMS Displacement 0.007218 0.001200 NO Predicted change in Energy=-1.465763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010643 0.001582 -0.003957 2 6 0 -0.020782 0.009609 1.504574 3 8 0 1.241300 -0.002750 2.007157 4 1 0 1.139298 -0.008518 2.976921 5 8 0 -1.000813 0.001144 2.213454 6 1 0 0.535074 0.873247 -0.379803 7 1 0 0.511791 -0.888616 -0.370049 8 1 0 -1.036296 0.011954 -0.371693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508587 0.000000 3 O 2.368957 1.358526 0.000000 4 H 3.195012 1.874545 0.975132 0.000000 5 O 2.428446 1.209563 2.251587 2.272234 0.000000 6 H 1.094928 2.146096 2.638883 3.522811 3.137594 7 H 1.095177 2.145846 2.639706 3.517179 3.123160 8 H 1.089634 2.133460 3.293416 3.993350 2.585413 6 7 8 6 H 0.000000 7 H 1.762044 0.000000 8 H 1.791953 1.790979 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398008 -0.106828 0.001154 2 6 0 0.092474 0.126003 -0.008119 3 8 0 0.775946 -1.048041 0.000872 4 1 0 1.720020 -0.803952 0.006062 5 8 0 0.648858 1.199956 0.002036 6 1 0 -1.690167 -0.700163 -0.871466 7 1 0 -1.681884 -0.679542 0.890438 8 1 0 -1.913194 0.853290 -0.006516 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2891059 9.4076863 5.2999247 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7601677454 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61834/Gau-464009.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000304 -0.000358 0.001186 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3647280. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.081754533 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0088 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 0.000353324 0.001006033 0.000537968 2 6 0.000837980 -0.003300161 -0.000799176 3 8 0.000196437 0.000948806 -0.000243967 4 1 0.000229938 0.000012562 0.000634715 5 8 -0.000852211 0.001184687 0.000281707 6 1 -0.000333859 0.000177260 -0.000197463 7 1 -0.000326805 -0.000120431 0.000306039 8 1 -0.000104805 0.000091245 -0.000519823 ------------------------------------------------------------------- Cartesian Forces: Max 0.003300161 RMS 0.000866218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847291 RMS 0.000479300 Search for a local minimum. Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.71D-05 DEPred=-1.47D-05 R=-1.85D+00 Trust test=-1.85D+00 RLast= 4.54D-02 DXMaxT set to 1.87D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00606 0.02433 0.03835 0.05484 0.07397 Eigenvalues --- 0.13997 0.16133 0.16635 0.16979 0.24847 Eigenvalues --- 0.25435 0.30459 0.32189 0.32229 0.32949 Eigenvalues --- 0.52131 0.57805 0.95674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.33588137D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37735 0.37038 0.25226 Iteration 1 RMS(Cart)= 0.00539253 RMS(Int)= 0.00003137 Iteration 2 RMS(Cart)= 0.00004399 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85082 -0.00014 -0.00169 0.00162 -0.00007 2.85074 R2 2.06911 0.00004 -0.00055 0.00056 0.00001 2.06912 R3 2.06958 -0.00016 -0.00069 0.00055 -0.00014 2.06944 R4 2.05911 0.00027 0.00075 -0.00019 0.00056 2.05967 R5 2.56724 0.00053 -0.00033 0.00097 0.00064 2.56788 R6 2.28574 0.00085 0.00175 -0.00136 0.00039 2.28613 R7 1.84273 0.00061 0.00139 -0.00072 0.00067 1.84340 A1 1.92023 0.00029 0.00128 -0.00112 0.00017 1.92039 A2 1.91962 -0.00051 0.00056 -0.00154 -0.00098 1.91864 A3 1.90826 0.00059 0.00312 -0.00116 0.00196 1.91022 A4 1.86983 0.00028 0.00465 -0.00329 0.00137 1.87120 A5 1.92380 -0.00048 -0.00501 0.00356 -0.00145 1.92235 A6 1.92191 -0.00018 -0.00466 0.00355 -0.00111 1.92080 A7 1.94297 0.00021 0.00064 0.00017 0.00078 1.94375 A8 2.20365 -0.00039 -0.00197 0.00113 -0.00086 2.20279 A9 2.13630 0.00021 0.00149 -0.00112 0.00034 2.13664 A10 1.84501 0.00054 0.00375 -0.00157 0.00218 1.84719 D1 -1.02640 0.00052 0.00671 0.00585 0.01257 -1.01383 D2 2.13962 -0.00064 -0.01001 -0.00281 -0.01282 2.12679 D3 1.02934 0.00072 0.01354 0.00022 0.01376 1.04310 D4 -2.08783 -0.00044 -0.00318 -0.00845 -0.01163 -2.09946 D5 -3.14148 0.00055 0.01011 0.00290 0.01301 -3.12847 D6 0.02454 -0.00061 -0.00661 -0.00577 -0.01238 0.01216 D7 -3.12874 -0.00057 -0.00804 -0.00427 -0.01230 -3.14105 D8 -0.01048 0.00053 0.00793 0.00404 0.01195 0.00147 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.018008 0.001800 NO RMS Displacement 0.005388 0.001200 NO Predicted change in Energy=-3.119206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010854 0.000484 -0.003979 2 6 0 -0.020677 0.000079 1.504538 3 8 0 1.241519 -0.001625 2.007898 4 1 0 1.141148 -0.002283 2.978205 5 8 0 -1.001411 0.002043 2.212843 6 1 0 0.536442 0.873137 -0.375223 7 1 0 0.508872 -0.889527 -0.374134 8 1 0 -1.036110 0.015342 -0.373543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508549 0.000000 3 O 2.369830 1.358864 0.000000 4 H 3.196957 1.876575 0.975484 0.000000 5 O 2.428065 1.209768 2.252276 2.275160 0.000000 6 H 1.094933 2.146186 2.634694 3.518168 3.133987 7 H 1.095103 2.145048 2.645604 3.524933 3.125428 8 H 1.089930 2.135071 3.295322 3.996871 2.586653 6 7 8 6 H 0.000000 7 H 1.762880 0.000000 8 H 1.791294 1.790463 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397831 -0.109760 -0.000257 2 6 0 0.092186 0.125974 0.000214 3 8 0 0.778980 -1.046555 -0.000162 4 1 0 1.723295 -0.801935 0.000695 5 8 0 0.645549 1.201765 -0.000096 6 1 0 -1.683071 -0.705062 -0.873831 7 1 0 -1.685745 -0.680546 0.888877 8 1 0 -1.916842 0.848573 -0.013424 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2824625 9.4052706 5.2977586 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7355267472 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61834/Gau-464009.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000142 0.000283 -0.001192 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=3647280. 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) = -229.081784853 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0089 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 0.000344923 -0.000137528 0.000403736 2 6 0.000429122 0.000296450 -0.000307596 3 8 0.000069283 -0.000093367 -0.000265799 4 1 0.000022623 0.000000823 0.000214116 5 8 -0.000470754 -0.000096099 0.000166728 6 1 -0.000201876 0.000097970 0.000019074 7 1 -0.000190859 -0.000069047 -0.000026266 8 1 -0.000002462 0.000000797 -0.000203992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470754 RMS 0.000222759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479083 RMS 0.000150702 Search for a local minimum. Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.03D-05 DEPred=-3.12D-05 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 3.1390D-01 1.0739D-01 Trust test= 9.72D-01 RLast= 3.58D-02 DXMaxT set to 1.87D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00599 0.02433 0.04683 0.06437 0.07415 Eigenvalues --- 0.15077 0.16132 0.16756 0.17413 0.25355 Eigenvalues --- 0.26056 0.30996 0.32215 0.32235 0.33125 Eigenvalues --- 0.52394 0.56805 0.98970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.75211584D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.65203 0.09517 0.15679 0.09601 Iteration 1 RMS(Cart)= 0.00090615 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85074 -0.00019 -0.00065 -0.00008 -0.00073 2.85002 R2 2.06912 -0.00003 -0.00022 0.00016 -0.00006 2.06906 R3 2.06944 -0.00003 -0.00023 0.00014 -0.00009 2.06936 R4 2.05967 0.00007 0.00010 0.00022 0.00032 2.05999 R5 2.56788 0.00007 -0.00036 0.00015 -0.00021 2.56767 R6 2.28613 0.00048 0.00056 0.00003 0.00059 2.28672 R7 1.84340 0.00021 0.00032 0.00009 0.00040 1.84380 A1 1.92039 -0.00004 0.00046 -0.00014 0.00033 1.92072 A2 1.91864 0.00005 0.00056 -0.00003 0.00054 1.91918 A3 1.91022 0.00021 0.00055 0.00039 0.00094 1.91116 A4 1.87120 0.00013 0.00137 0.00048 0.00185 1.87305 A5 1.92235 -0.00017 -0.00148 -0.00041 -0.00189 1.92046 A6 1.92080 -0.00018 -0.00146 -0.00030 -0.00176 1.91903 A7 1.94375 -0.00009 -0.00003 -0.00019 -0.00021 1.94355 A8 2.20279 -0.00012 -0.00048 -0.00002 -0.00049 2.20230 A9 2.13664 0.00020 0.00047 0.00021 0.00069 2.13733 A10 1.84719 0.00008 0.00072 -0.00019 0.00053 1.84772 D1 -1.01383 -0.00015 -0.00159 -0.00108 -0.00267 -1.01650 D2 2.12679 -0.00004 0.00039 -0.00106 -0.00067 2.12612 D3 1.04310 0.00002 0.00071 -0.00059 0.00011 1.04321 D4 -2.09946 0.00012 0.00269 -0.00058 0.00211 -2.09735 D5 -3.12847 -0.00004 -0.00040 -0.00074 -0.00113 -3.12961 D6 0.01216 0.00006 0.00159 -0.00072 0.00087 0.01302 D7 -3.14105 0.00005 0.00098 -0.00006 0.00093 -3.14012 D8 0.00147 -0.00005 -0.00091 -0.00007 -0.00098 0.00049 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.002004 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-1.375604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010393 0.000519 -0.003504 2 6 0 -0.020476 0.000837 1.504625 3 8 0 1.241632 -0.001819 2.007907 4 1 0 1.141781 -0.002796 2.978481 5 8 0 -1.001933 0.002110 2.212462 6 1 0 0.535381 0.873804 -0.375406 7 1 0 0.508338 -0.890006 -0.373685 8 1 0 -1.035401 0.015001 -0.374275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508163 0.000000 3 O 2.369250 1.358755 0.000000 4 H 3.196834 1.876993 0.975697 0.000000 5 O 2.427686 1.210080 2.252874 2.276471 0.000000 6 H 1.094901 2.146058 2.635467 3.519191 3.133728 7 H 1.095057 2.145063 2.645482 3.524969 3.124892 8 H 1.090102 2.135542 3.295444 3.997675 2.586986 6 7 8 6 H 0.000000 7 H 1.764018 0.000000 8 H 1.790223 1.789460 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397265 -0.110582 -0.000126 2 6 0 0.092253 0.125832 -0.000435 3 8 0 0.779334 -1.046402 -0.000075 4 1 0 1.723912 -0.801954 0.001078 5 8 0 0.644699 1.202445 0.000072 6 1 0 -1.683248 -0.704440 -0.874399 7 1 0 -1.685114 -0.680614 0.889457 8 1 0 -1.917742 0.847159 -0.012743 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2770696 9.4089932 5.2979744 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7320225893 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61834/Gau-464009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000021 -0.000236 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=3647280. 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) = -229.081786249 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0089 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 0.000022234 -0.000020305 0.000004316 2 6 -0.000087564 0.000006488 -0.000020292 3 8 0.000041701 -0.000009794 0.000008323 4 1 0.000003302 0.000001743 0.000015539 5 8 0.000035390 0.000005823 -0.000003824 6 1 -0.000016902 0.000007489 0.000004376 7 1 -0.000005823 0.000007685 0.000001861 8 1 0.000007662 0.000000871 -0.000010299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087564 RMS 0.000023390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050718 RMS 0.000015185 Search for a local minimum. Step number 6 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.40D-06 DEPred=-1.38D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-03 DXNew= 3.1390D-01 1.6307D-02 Trust test= 1.01D+00 RLast= 5.44D-03 DXMaxT set to 1.87D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00581 0.02432 0.04695 0.06390 0.07377 Eigenvalues --- 0.15018 0.15895 0.16716 0.17481 0.26046 Eigenvalues --- 0.26560 0.31251 0.32225 0.32274 0.33411 Eigenvalues --- 0.52319 0.54674 1.00055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.59688436D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.65017 -0.19838 -0.12100 -0.33079 0.00000 Iteration 1 RMS(Cart)= 0.00068634 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85002 -0.00000 0.00013 -0.00014 -0.00001 2.85001 R2 2.06906 -0.00000 0.00014 -0.00015 -0.00001 2.06906 R3 2.06936 -0.00001 0.00013 -0.00017 -0.00004 2.06932 R4 2.05999 -0.00000 0.00026 -0.00029 -0.00003 2.05997 R5 2.56767 0.00005 0.00039 -0.00021 0.00018 2.56786 R6 2.28672 -0.00003 -0.00004 -0.00002 -0.00006 2.28666 R7 1.84380 0.00002 0.00015 -0.00011 0.00004 1.84384 A1 1.92072 -0.00001 -0.00038 0.00025 -0.00013 1.92059 A2 1.91918 0.00000 -0.00027 0.00032 0.00005 1.91922 A3 1.91116 0.00002 0.00064 -0.00052 0.00013 1.91128 A4 1.87305 0.00001 0.00026 -0.00014 0.00012 1.87317 A5 1.92046 -0.00001 -0.00018 0.00001 -0.00016 1.92029 A6 1.91903 -0.00001 -0.00009 0.00008 -0.00000 1.91903 A7 1.94355 -0.00001 0.00012 -0.00025 -0.00014 1.94341 A8 2.20230 0.00003 -0.00014 0.00032 0.00017 2.20247 A9 2.13733 -0.00002 0.00006 -0.00007 -0.00003 2.13731 A10 1.84772 0.00001 0.00033 -0.00033 0.00001 1.84773 D1 -1.01650 -0.00001 -0.00081 -0.00070 -0.00151 -1.01801 D2 2.12612 -0.00001 -0.00078 -0.00081 -0.00159 2.12454 D3 1.04321 -0.00001 -0.00089 -0.00053 -0.00142 1.04179 D4 -2.09735 -0.00000 -0.00086 -0.00063 -0.00149 -2.09884 D5 -3.12961 -0.00000 -0.00076 -0.00055 -0.00131 -3.13092 D6 0.01302 0.00000 -0.00073 -0.00066 -0.00139 0.01163 D7 -3.14012 -0.00000 -0.00004 -0.00010 -0.00014 -3.14026 D8 0.00049 -0.00000 -0.00008 0.00000 -0.00007 0.00042 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001865 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-1.428787D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010404 0.000472 -0.003497 2 6 0 -0.020587 0.000978 1.504627 3 8 0 1.241646 -0.002504 2.007850 4 1 0 1.141872 -0.003160 2.978453 5 8 0 -1.001945 0.003097 2.212547 6 1 0 0.534710 0.874188 -0.375346 7 1 0 0.508971 -0.889699 -0.373568 8 1 0 -1.035335 0.014280 -0.374462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508158 0.000000 3 O 2.369210 1.358852 0.000000 4 H 3.196838 1.877096 0.975718 0.000000 5 O 2.427758 1.210049 2.252916 2.276532 0.000000 6 H 1.094897 2.145961 2.635900 3.519425 3.133257 7 H 1.095037 2.145076 2.644822 3.524565 3.125371 8 H 1.090087 2.135618 3.295503 3.997821 2.587249 6 7 8 6 H 0.000000 7 H 1.764075 0.000000 8 H 1.790107 1.789429 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397274 -0.110467 -0.000110 2 6 0 0.092244 0.125916 -0.000399 3 8 0 0.779184 -1.046514 -0.000066 4 1 0 1.723824 -0.802220 0.000967 5 8 0 0.644882 1.202395 0.000067 6 1 0 -1.683336 -0.702993 -0.875256 7 1 0 -1.684988 -0.681748 0.888690 8 1 0 -1.917847 0.847221 -0.011357 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2766241 9.4089026 5.2978588 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7306830737 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61834/Gau-464009.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000093 -0.000006 0.000054 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3647280. 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) = -229.081786305 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0089 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 0.000006716 -0.000016017 0.000005246 2 6 0.000006092 0.000000506 -0.000006730 3 8 -0.000010736 -0.000007113 0.000010040 4 1 0.000002001 0.000001539 -0.000006233 5 8 0.000003472 0.000007075 0.000002778 6 1 -0.000004336 0.000005316 -0.000000341 7 1 0.000005390 0.000007814 -0.000001814 8 1 -0.000008597 0.000000881 -0.000002947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016017 RMS 0.000006511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009121 RMS 0.000004634 Search for a local minimum. Step number 7 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.62D-08 DEPred=-1.43D-08 R= 3.93D+00 Trust test= 3.93D+00 RLast= 3.59D-03 DXMaxT set to 1.87D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00138 0.02422 0.04709 0.06521 0.07152 Eigenvalues --- 0.15139 0.16212 0.16656 0.18442 0.25985 Eigenvalues --- 0.27041 0.31429 0.32189 0.32254 0.34051 Eigenvalues --- 0.52061 0.61818 0.99943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-9.58329371D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.96741 -2.00000 0.03172 0.00087 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00159282 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85001 -0.00000 0.00000 -0.00003 -0.00002 2.84998 R2 2.06906 0.00000 -0.00001 0.00003 0.00002 2.06907 R3 2.06932 -0.00000 -0.00007 0.00001 -0.00006 2.06926 R4 2.05997 0.00001 -0.00007 0.00010 0.00003 2.06000 R5 2.56786 -0.00001 0.00037 -0.00016 0.00021 2.56807 R6 2.28666 -0.00000 -0.00014 0.00007 -0.00007 2.28659 R7 1.84384 -0.00001 0.00006 -0.00005 0.00002 1.84386 A1 1.92059 -0.00000 -0.00026 0.00002 -0.00024 1.92035 A2 1.91922 0.00001 0.00007 0.00009 0.00016 1.91938 A3 1.91128 -0.00000 0.00022 -0.00008 0.00014 1.91142 A4 1.87317 -0.00000 0.00017 -0.00006 0.00011 1.87328 A5 1.92029 -0.00000 -0.00025 -0.00001 -0.00027 1.92003 A6 1.91903 0.00000 0.00005 0.00005 0.00010 1.91913 A7 1.94341 0.00001 -0.00027 0.00012 -0.00016 1.94325 A8 2.20247 0.00000 0.00035 -0.00015 0.00020 2.20267 A9 2.13731 -0.00001 -0.00008 0.00004 -0.00004 2.13726 A10 1.84773 0.00000 -0.00001 -0.00000 -0.00001 1.84772 D1 -1.01801 -0.00001 -0.00290 -0.00056 -0.00346 -1.02147 D2 2.12454 -0.00001 -0.00309 -0.00060 -0.00369 2.12085 D3 1.04179 -0.00001 -0.00280 -0.00057 -0.00337 1.03843 D4 -2.09884 -0.00001 -0.00299 -0.00061 -0.00360 -2.10244 D5 -3.13092 -0.00000 -0.00256 -0.00050 -0.00306 -3.13398 D6 0.01163 -0.00000 -0.00275 -0.00055 -0.00329 0.00834 D7 -3.14026 -0.00000 -0.00030 -0.00006 -0.00036 -3.14062 D8 0.00042 -0.00000 -0.00012 -0.00002 -0.00014 0.00028 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004391 0.001800 NO RMS Displacement 0.001593 0.001200 NO Predicted change in Energy=-4.788176D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010413 0.000360 -0.003483 2 6 0 -0.020709 0.001288 1.504627 3 8 0 1.241662 -0.004110 2.007790 4 1 0 1.141957 -0.004006 2.978410 5 8 0 -1.001943 0.005421 2.212647 6 1 0 0.533179 0.875047 -0.375305 7 1 0 0.510495 -0.888937 -0.373408 8 1 0 -1.035300 0.012589 -0.374674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508145 0.000000 3 O 2.369162 1.358964 0.000000 4 H 3.196820 1.877194 0.975727 0.000000 5 O 2.427836 1.210012 2.252958 2.276574 0.000000 6 H 1.094907 2.145784 2.637045 3.520049 3.132147 7 H 1.095006 2.145156 2.643412 3.523709 3.126504 8 H 1.090103 2.135719 3.295599 3.997986 2.587547 6 7 8 6 H 0.000000 7 H 1.764131 0.000000 8 H 1.789960 1.789478 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397281 -0.110338 -0.000075 2 6 0 0.092230 0.126010 -0.000298 3 8 0 0.779016 -1.046639 -0.000045 4 1 0 1.723707 -0.802504 0.000700 5 8 0 0.645090 1.202335 0.000051 6 1 0 -1.683556 -0.699804 -0.877228 7 1 0 -1.684723 -0.684623 0.886837 8 1 0 -1.917976 0.847335 -0.008111 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2761671 9.4088143 5.2977412 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7292732518 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61834/Gau-464009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000219 -0.000013 0.000061 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=3647280. 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) = -229.081786374 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0089 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 -0.000028444 -0.000008646 -0.000005327 2 6 0.000114498 -0.000005791 0.000010703 3 8 -0.000069469 -0.000003219 -0.000001349 4 1 0.000000723 0.000001138 -0.000017009 5 8 -0.000035399 0.000007205 0.000010706 6 1 0.000008242 0.000001509 -0.000004774 7 1 0.000015145 0.000007317 -0.000004958 8 1 -0.000005295 0.000000487 0.000012007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114498 RMS 0.000029785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070586 RMS 0.000018624 Search for a local minimum. Step number 8 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.91D-08 DEPred=-4.79D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 8.40D-03 DXMaxT set to 1.87D-01 ITU= 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00069 0.02421 0.04694 0.06491 0.07129 Eigenvalues --- 0.15098 0.16550 0.16649 0.18155 0.27085 Eigenvalues --- 0.29320 0.31638 0.32182 0.32312 0.34376 Eigenvalues --- 0.52719 0.71871 1.05999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-6.21723026D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.00772 -1.00772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00160022 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84998 0.00000 -0.00002 0.00001 -0.00001 2.84997 R2 2.06907 0.00001 0.00002 0.00002 0.00004 2.06911 R3 2.06926 0.00000 -0.00006 0.00002 -0.00004 2.06922 R4 2.06000 0.00000 0.00003 -0.00003 0.00000 2.06000 R5 2.56807 -0.00007 0.00021 -0.00015 0.00006 2.56813 R6 2.28659 0.00003 -0.00007 0.00005 -0.00002 2.28657 R7 1.84386 -0.00002 0.00002 -0.00002 -0.00000 1.84385 A1 1.92035 0.00000 -0.00024 0.00004 -0.00020 1.92015 A2 1.91938 0.00001 0.00016 0.00004 0.00020 1.91958 A3 1.91142 -0.00002 0.00014 -0.00010 0.00003 1.91146 A4 1.87328 -0.00001 0.00011 -0.00009 0.00003 1.87330 A5 1.92003 0.00001 -0.00027 0.00006 -0.00021 1.91981 A6 1.91913 0.00001 0.00010 0.00006 0.00015 1.91928 A7 1.94325 0.00002 -0.00016 0.00011 -0.00005 1.94320 A8 2.20267 -0.00003 0.00020 -0.00013 0.00007 2.20275 A9 2.13726 0.00000 -0.00004 0.00001 -0.00003 2.13723 A10 1.84772 -0.00000 -0.00001 -0.00001 -0.00002 1.84770 D1 -1.02147 -0.00000 -0.00348 0.00004 -0.00344 -1.02491 D2 2.12085 -0.00000 -0.00372 0.00000 -0.00371 2.11713 D3 1.03843 -0.00001 -0.00339 -0.00001 -0.00341 1.03502 D4 -2.10244 -0.00001 -0.00363 -0.00005 -0.00368 -2.10612 D5 -3.13398 0.00000 -0.00308 0.00001 -0.00307 -3.13705 D6 0.00834 -0.00000 -0.00332 -0.00003 -0.00335 0.00499 D7 -3.14062 -0.00000 -0.00036 -0.00002 -0.00038 -3.14100 D8 0.00028 0.00000 -0.00014 0.00002 -0.00012 0.00016 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004434 0.001800 NO RMS Displacement 0.001600 0.001200 NO Predicted change in Energy=-3.108693D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010414 0.000246 -0.003477 2 6 0 -0.020743 0.001587 1.504627 3 8 0 1.241658 -0.005730 2.007774 4 1 0 1.141959 -0.004849 2.978392 5 8 0 -1.001921 0.007767 2.212689 6 1 0 0.531646 0.875891 -0.375339 7 1 0 0.512041 -0.888147 -0.373332 8 1 0 -1.035299 0.010887 -0.374728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508139 0.000000 3 O 2.369145 1.358994 0.000000 4 H 3.196800 1.877206 0.975725 0.000000 5 O 2.427865 1.210000 2.252957 2.276550 0.000000 6 H 1.094927 2.145650 2.638295 3.520753 3.131031 7 H 1.094986 2.145277 2.642095 3.522934 3.127658 8 H 1.090105 2.135740 3.295622 3.998014 2.587634 6 7 8 6 H 0.000000 7 H 1.764148 0.000000 8 H 1.789846 1.789560 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397286 -0.110272 -0.000044 2 6 0 0.092224 0.126037 -0.000183 3 8 0 0.778943 -1.046687 -0.000027 4 1 0 1.723645 -0.802600 0.000422 5 8 0 0.645186 1.202296 0.000032 6 1 0 -1.683812 -0.696675 -0.879191 7 1 0 -1.684504 -0.687607 0.884933 8 1 0 -1.917993 0.847418 -0.004844 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2761610 9.4087462 5.2977218 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7290460696 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61834/Gau-464009.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000221 -0.000012 0.000029 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=3647280. 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) = -229.081786421 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0089 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 -0.000037971 -0.000003750 -0.000011038 2 6 0.000150927 -0.000006428 0.000016013 3 8 -0.000084525 -0.000000960 -0.000007889 4 1 0.000001528 0.000000681 -0.000016024 5 8 -0.000052015 0.000005346 0.000012328 6 1 0.000012117 -0.000002186 -0.000004361 7 1 0.000016224 0.000007114 -0.000004133 8 1 -0.000006284 0.000000184 0.000015104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150927 RMS 0.000038610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085888 RMS 0.000023384 Search for a local minimum. Step number 9 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.72D-08 DEPred=-3.11D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.47D-03 DXMaxT set to 1.87D-01 ITU= 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00043 0.02421 0.04690 0.06478 0.07122 Eigenvalues --- 0.15134 0.16375 0.16650 0.17908 0.27340 Eigenvalues --- 0.30819 0.31681 0.32173 0.32258 0.34963 Eigenvalues --- 0.53205 0.70046 1.11414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.67564096D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.10530 -1.10530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00176747 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84997 0.00000 -0.00001 0.00001 0.00000 2.84997 R2 2.06911 0.00001 0.00004 0.00000 0.00005 2.06916 R3 2.06922 0.00000 -0.00004 0.00000 -0.00004 2.06919 R4 2.06000 0.00000 0.00000 -0.00001 -0.00000 2.06000 R5 2.56813 -0.00009 0.00006 -0.00011 -0.00005 2.56808 R6 2.28657 0.00005 -0.00003 0.00003 0.00001 2.28658 R7 1.84385 -0.00002 -0.00000 -0.00001 -0.00002 1.84384 A1 1.92015 0.00000 -0.00022 0.00002 -0.00020 1.91995 A2 1.91958 0.00001 0.00022 0.00002 0.00023 1.91981 A3 1.91146 -0.00002 0.00004 -0.00008 -0.00004 1.91141 A4 1.87330 -0.00001 0.00003 -0.00008 -0.00005 1.87326 A5 1.91981 0.00001 -0.00023 0.00006 -0.00017 1.91964 A6 1.91928 0.00001 0.00017 0.00006 0.00023 1.91951 A7 1.94320 0.00003 -0.00005 0.00008 0.00003 1.94324 A8 2.20275 -0.00004 0.00008 -0.00011 -0.00002 2.20272 A9 2.13723 0.00001 -0.00003 0.00002 -0.00001 2.13723 A10 1.84770 -0.00000 -0.00002 0.00000 -0.00002 1.84768 D1 -1.02491 0.00000 -0.00380 0.00005 -0.00375 -1.02866 D2 2.11713 0.00000 -0.00410 0.00002 -0.00408 2.11305 D3 1.03502 -0.00001 -0.00377 -0.00002 -0.00379 1.03123 D4 -2.10612 -0.00001 -0.00407 -0.00005 -0.00412 -2.11024 D5 -3.13705 0.00000 -0.00339 0.00001 -0.00339 -3.14043 D6 0.00499 -0.00000 -0.00370 -0.00002 -0.00371 0.00128 D7 -3.14100 -0.00000 -0.00042 -0.00001 -0.00044 -3.14144 D8 0.00016 0.00000 -0.00013 0.00001 -0.00012 0.00004 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004903 0.001800 NO RMS Displacement 0.001767 0.001200 NO Predicted change in Energy=-2.837926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010413 0.000121 -0.003479 2 6 0 -0.020716 0.001907 1.504624 3 8 0 1.241638 -0.007520 2.007786 4 1 0 1.141912 -0.005776 2.978391 5 8 0 -1.001888 0.010361 2.212678 6 1 0 0.529968 0.876797 -0.375425 7 1 0 0.513762 -0.887247 -0.373302 8 1 0 -1.035335 0.009008 -0.374669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508139 0.000000 3 O 2.369151 1.358970 0.000000 4 H 3.196785 1.877166 0.975717 0.000000 5 O 2.427855 1.210004 2.252934 2.276501 0.000000 6 H 1.094951 2.145524 2.639732 3.521575 3.129788 7 H 1.094966 2.145430 2.640700 3.522131 3.128928 8 H 1.090103 2.135706 3.295598 3.997953 2.587563 6 7 8 6 H 0.000000 7 H 1.764120 0.000000 8 H 1.789757 1.789686 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397289 -0.110266 -0.000011 2 6 0 0.092225 0.126019 -0.000048 3 8 0 0.778949 -1.046674 -0.000007 4 1 0 1.723635 -0.802558 0.000108 5 8 0 0.645182 1.202285 0.000009 6 1 0 -1.684096 -0.693311 -0.881327 7 1 0 -1.684272 -0.690999 0.882792 8 1 0 -1.917938 0.847465 -0.001236 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2763981 9.4087414 5.2977673 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7296176065 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61834/Gau-464009.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000244 -0.000013 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=3647280. 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) = -229.081786460 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0089 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 -0.000033202 -0.000000007 -0.000009835 2 6 0.000135341 -0.000003295 0.000011716 3 8 -0.000069848 0.000000378 -0.000010696 4 1 0.000003026 0.000000147 -0.000007288 5 8 -0.000051185 0.000001968 0.000011014 6 1 0.000010008 -0.000002383 -0.000002651 7 1 0.000011048 0.000003271 -0.000002532 8 1 -0.000005187 -0.000000078 0.000010273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135341 RMS 0.000034065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068671 RMS 0.000019868 Search for a local minimum. Step number 10 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.86D-08 DEPred=-2.84D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 9.36D-03 DXMaxT set to 1.87D-01 ITU= 0 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00041 0.02421 0.04691 0.06396 0.07122 Eigenvalues --- 0.15084 0.15667 0.16650 0.17728 0.27503 Eigenvalues --- 0.29835 0.31752 0.32172 0.32283 0.35340 Eigenvalues --- 0.53586 0.56128 1.05777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.74790094D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.42685 -0.42685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075684 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84997 0.00000 0.00000 0.00001 0.00001 2.84998 R2 2.06916 0.00000 0.00002 0.00000 0.00002 2.06918 R3 2.06919 0.00000 -0.00002 0.00000 -0.00001 2.06917 R4 2.06000 0.00000 -0.00000 -0.00001 -0.00001 2.05999 R5 2.56808 -0.00007 -0.00002 -0.00010 -0.00012 2.56796 R6 2.28658 0.00005 0.00000 0.00004 0.00004 2.28662 R7 1.84384 -0.00001 -0.00001 -0.00001 -0.00002 1.84382 A1 1.91995 0.00000 -0.00009 0.00002 -0.00006 1.91989 A2 1.91981 0.00000 0.00010 0.00002 0.00012 1.91993 A3 1.91141 -0.00001 -0.00002 -0.00007 -0.00009 1.91133 A4 1.87326 -0.00001 -0.00002 -0.00006 -0.00008 1.87318 A5 1.91964 0.00001 -0.00007 0.00005 -0.00003 1.91962 A6 1.91951 0.00001 0.00010 0.00004 0.00014 1.91965 A7 1.94324 0.00003 0.00001 0.00008 0.00010 1.94333 A8 2.20272 -0.00004 -0.00001 -0.00010 -0.00011 2.20261 A9 2.13723 0.00001 -0.00000 0.00002 0.00002 2.13724 A10 1.84768 0.00000 -0.00001 0.00002 0.00002 1.84770 D1 -1.02866 0.00000 -0.00160 0.00003 -0.00157 -1.03023 D2 2.11305 0.00000 -0.00174 0.00002 -0.00172 2.11134 D3 1.03123 -0.00000 -0.00162 -0.00002 -0.00164 1.02960 D4 -2.11024 -0.00000 -0.00176 -0.00003 -0.00179 -2.11203 D5 -3.14043 0.00000 -0.00145 0.00000 -0.00144 3.14131 D6 0.00128 -0.00000 -0.00159 -0.00001 -0.00159 -0.00031 D7 -3.14144 -0.00000 -0.00019 -0.00001 -0.00019 3.14155 D8 0.00004 0.00000 -0.00005 0.00001 -0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002092 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-1.317742D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010410 0.000067 -0.003488 2 6 0 -0.020645 0.002040 1.504621 3 8 0 1.241616 -0.008283 2.007825 4 1 0 1.141860 -0.006169 2.978418 5 8 0 -1.001875 0.011468 2.212618 6 1 0 0.529261 0.877164 -0.375510 7 1 0 0.514503 -0.886844 -0.373339 8 1 0 -1.035381 0.008208 -0.374541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508146 0.000000 3 O 2.369181 1.358905 0.000000 4 H 3.196800 1.877116 0.975709 0.000000 5 O 2.427810 1.210025 2.252905 2.276480 0.000000 6 H 1.094963 2.145491 2.640407 3.521986 3.129251 7 H 1.094959 2.145514 2.640171 3.521852 3.129463 8 H 1.090097 2.135644 3.295550 3.997864 2.587378 6 7 8 6 H 0.000000 7 H 1.764072 0.000000 8 H 1.789746 1.789765 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397287 -0.110342 0.000003 2 6 0 0.092231 0.125964 0.000013 3 8 0 0.779051 -1.046597 0.000001 4 1 0 1.723706 -0.802396 -0.000027 5 8 0 0.645060 1.202319 -0.000002 6 1 0 -1.684218 -0.691982 -0.882216 7 1 0 -1.684176 -0.692549 0.881856 8 1 0 -1.917862 0.847423 0.000301 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2767091 9.4087759 5.2978373 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7304937360 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61834/Gau-464009.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000104 -0.000006 -0.000036 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3647280. 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) = -229.081786477 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0089 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 -0.000016104 0.000000587 -0.000002926 2 6 0.000072910 0.000000191 0.000004863 3 8 -0.000033153 0.000000225 -0.000008463 4 1 0.000002277 -0.000000069 0.000000952 5 8 -0.000030194 -0.000000221 0.000005739 6 1 0.000004363 0.000000602 -0.000000813 7 1 0.000004105 -0.000001218 -0.000000987 8 1 -0.000004205 -0.000000097 0.000001636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072910 RMS 0.000018015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031399 RMS 0.000010209 Search for a local minimum. Step number 11 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.76D-08 DEPred=-1.32D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.00D-03 DXMaxT set to 1.87D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00046 0.02421 0.04701 0.06375 0.07122 Eigenvalues --- 0.14224 0.15207 0.16651 0.17712 0.23920 Eigenvalues --- 0.27893 0.31786 0.32172 0.32392 0.34508 Eigenvalues --- 0.46029 0.54291 0.99878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.27718664D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98849 0.01151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005772 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 2.84998 0.00000 -0.00000 0.00001 0.00001 2.84999 R2 2.06918 0.00000 -0.00000 0.00001 0.00001 2.06919 R3 2.06917 0.00000 0.00000 0.00001 0.00001 2.06918 R4 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R5 2.56796 -0.00003 0.00000 -0.00010 -0.00010 2.56786 R6 2.28662 0.00003 -0.00000 0.00004 0.00004 2.28666 R7 1.84382 0.00000 0.00000 -0.00000 -0.00000 1.84382 A1 1.91989 0.00000 0.00000 0.00002 0.00002 1.91991 A2 1.91993 0.00000 -0.00000 0.00001 0.00001 1.91994 A3 1.91133 -0.00000 0.00000 -0.00005 -0.00005 1.91128 A4 1.87318 -0.00000 0.00000 -0.00004 -0.00004 1.87313 A5 1.91962 0.00000 0.00000 0.00003 0.00003 1.91965 A6 1.91965 0.00000 -0.00000 0.00003 0.00003 1.91968 A7 1.94333 0.00001 -0.00000 0.00009 0.00008 1.94342 A8 2.20261 -0.00002 0.00000 -0.00011 -0.00011 2.20250 A9 2.13724 0.00001 -0.00000 0.00003 0.00003 2.13727 A10 1.84770 0.00000 -0.00000 0.00003 0.00003 1.84773 D1 -1.03023 0.00000 0.00002 0.00002 0.00004 -1.03019 D2 2.11134 0.00000 0.00002 0.00002 0.00004 2.11138 D3 1.02960 -0.00000 0.00002 -0.00001 0.00001 1.02960 D4 -2.11203 -0.00000 0.00002 -0.00001 0.00001 -2.11202 D5 3.14131 -0.00000 0.00002 0.00000 0.00002 3.14133 D6 -0.00031 0.00000 0.00002 0.00000 0.00002 -0.00029 D7 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 D8 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.430103D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 -DE/DX = 0.0 ! ! R2 R(1,6) 1.095 -DE/DX = 0.0 ! ! R3 R(1,7) 1.095 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3589 -DE/DX = 0.0 ! ! R6 R(2,5) 1.21 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0016 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.0037 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.5109 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.3251 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.9861 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.9881 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3447 -DE/DX = 0.0 ! ! A8 A(1,2,5) 126.2002 -DE/DX = 0.0 ! ! A9 A(3,2,5) 122.455 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.8652 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.0276 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 120.9706 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 58.9915 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -121.0103 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 179.9839 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -0.0179 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9978 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010410 0.000067 -0.003488 2 6 0 -0.020645 0.002040 1.504621 3 8 0 1.241616 -0.008283 2.007825 4 1 0 1.141860 -0.006169 2.978418 5 8 0 -1.001875 0.011468 2.212618 6 1 0 0.529261 0.877164 -0.375510 7 1 0 0.514503 -0.886844 -0.373339 8 1 0 -1.035381 0.008208 -0.374541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508146 0.000000 3 O 2.369181 1.358905 0.000000 4 H 3.196800 1.877116 0.975709 0.000000 5 O 2.427810 1.210025 2.252905 2.276480 0.000000 6 H 1.094963 2.145491 2.640407 3.521986 3.129251 7 H 1.094959 2.145514 2.640171 3.521852 3.129463 8 H 1.090097 2.135644 3.295550 3.997864 2.587378 6 7 8 6 H 0.000000 7 H 1.764072 0.000000 8 H 1.789746 1.789765 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397287 -0.110342 0.000003 2 6 0 0.092231 0.125964 0.000013 3 8 0 0.779051 -1.046597 0.000001 4 1 0 1.723706 -0.802396 -0.000027 5 8 0 0.645060 1.202319 -0.000002 6 1 0 -1.684218 -0.691982 -0.882216 7 1 0 -1.684176 -0.692549 0.881856 8 1 0 -1.917862 0.847423 0.000301 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2767091 9.4087759 5.2978373 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19563 -19.13908 -10.32365 -10.20059 -1.10409 Alpha occ. eigenvalues -- -1.01392 -0.75837 -0.60947 -0.48839 -0.47477 Alpha occ. eigenvalues -- -0.46708 -0.41243 -0.39322 -0.39196 -0.31842 Alpha occ. eigenvalues -- -0.27543 Alpha virt. eigenvalues -- 0.00978 0.07429 0.11542 0.15615 0.16980 Alpha virt. eigenvalues -- 0.21386 0.28868 0.33183 0.52253 0.54096 Alpha virt. eigenvalues -- 0.58305 0.60385 0.62028 0.67079 0.76111 Alpha virt. eigenvalues -- 0.78800 0.84540 0.85656 0.88993 0.92984 Alpha virt. eigenvalues -- 0.93349 0.96987 1.03402 1.06732 1.08913 Alpha virt. eigenvalues -- 1.33333 1.37581 1.40079 1.48760 1.57537 Alpha virt. eigenvalues -- 1.71400 1.73755 1.79816 1.80194 1.83964 Alpha virt. eigenvalues -- 1.89521 1.97666 2.04431 2.18812 2.21127 Alpha virt. eigenvalues -- 2.31633 2.43715 2.45769 2.64013 2.68701 Alpha virt. eigenvalues -- 2.81048 2.95245 3.06365 3.78754 4.01770 Alpha virt. eigenvalues -- 4.14434 4.43019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260507 0.348086 -0.104510 0.010928 -0.075601 0.355569 2 C 0.348086 4.293602 0.269271 -0.005228 0.602470 -0.018996 3 O -0.104510 0.269271 8.257100 0.213968 -0.088020 0.002576 4 H 0.010928 -0.005228 0.213968 0.361120 0.011819 -0.000330 5 O -0.075601 0.602470 -0.088020 0.011819 7.994941 0.001142 6 H 0.355569 -0.018996 0.002576 -0.000330 0.001142 0.520465 7 H 0.355559 -0.018994 0.002578 -0.000330 0.001144 -0.024168 8 H 0.364753 -0.026011 0.003295 -0.000320 0.002805 -0.022199 7 8 1 C 0.355559 0.364753 2 C -0.018994 -0.026011 3 O 0.002578 0.003295 4 H -0.000330 -0.000320 5 O 0.001144 0.002805 6 H -0.024168 -0.022199 7 H 0.520477 -0.022201 8 H -0.022201 0.513672 Mulliken charges: 1 1 C -0.515292 2 C 0.555799 3 O -0.556258 4 H 0.408373 5 O -0.450702 6 H 0.185941 7 H 0.185934 8 H 0.186206 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042789 2 C 0.555799 3 O -0.147885 5 O -0.450702 Electronic spatial extent (au): = 253.6935 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5791 Y= -1.4683 Z= -0.0001 Tot= 1.5784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6705 YY= -27.7923 ZZ= -22.6898 XY= -2.1409 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3804 YY= -4.7414 ZZ= 0.3610 XY= -2.1409 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6523 YYY= -1.4524 ZZZ= -0.0008 XYY= -1.0689 XXY= -4.4789 XXZ= -0.0003 XZZ= 1.2251 YZZ= -0.4513 YYZ= 0.0005 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.8170 YYYY= -120.4994 ZZZZ= -25.1721 XXXY= -10.9134 XXXZ= -0.0002 YYYX= -3.6026 YYYZ= -0.0003 ZZZX= 0.0013 ZZZY= 0.0002 XXYY= -42.6599 XXZZ= -30.2379 YYZZ= -22.8226 XXYZ= 0.0005 YYXZ= -0.0012 ZZXY= 1.0992 N-N= 1.207304937360D+02 E-N=-7.784158190662D+02 KE= 2.270707445718D+02 B after Tr= 0.009545 0.000118 0.020255 Rot= 0.999988 -0.000646 -0.003686 -0.003237 Ang= -0.57 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 O,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.50814564 B2=1.35890465 B3=0.97570864 B4=1.21002516 B5=1.09496294 B6=1.09495884 B7=1.09009725 A1=111.34472496 A2=105.86521708 A3=126.20023076 A4=110.00156902 A5=110.00367572 A6=109.51085843 D1=179.99778673 D2=179.99819077 D3=-59.0275722 D4=58.99151523 D5=179.98389714 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C2H4O2\KDEGLOPPER\14-Aug-202 3\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4O2-Acetic Acid\ \0,1\C,-0.0104099854,0.0000672549,-0.003488474\C,-0.0206448972,0.00203 99179,1.5046211471\O,1.2416155145,-0.0082829083,2.0078248348\H,1.14186 00065,-0.0061687476,2.9784183253\O,-1.0018747279,0.0114683285,2.212618 3375\H,0.5292610205,0.8771643045,-0.3755097313\H,0.5145026898,-0.88684 43462,-0.3733389316\H,-1.0353812576,0.0082076437,-0.3745405436\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-229.0817865\RMSD=2.629e-09\RMSF=1.802 e-05\Dipole=0.5369397,-0.0050171,-0.3119038\Quadrupole=-2.9002749,0.26 81259,2.6321491,0.0307518,2.5255657,-0.0189914\PG=C01 [X(C2H4O2)]\\@ The archive entry for this job was punched. WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 1 minutes 28.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 28.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 19:00:50 2023. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/61834/Gau-464009.chk" ------------------ C2H4O2-Acetic Acid ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0104099854,0.0000672549,-0.003488474 C,0,-0.0206448972,0.0020399179,1.5046211471 O,0,1.2416155145,-0.0082829083,2.0078248348 H,0,1.1418600065,-0.0061687476,2.9784183253 O,0,-1.0018747279,0.0114683285,2.2126183375 H,0,0.5292610205,0.8771643045,-0.3755097313 H,0,0.5145026898,-0.8868443462,-0.3733389316 H,0,-1.0353812576,0.0082076437,-0.3745405436 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3589 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.21 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9757 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.0016 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.0037 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.5109 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.3251 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.9861 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 109.9881 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3447 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 126.2002 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 122.455 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 105.8652 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.0276 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 120.9706 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 58.9915 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) -121.0103 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 179.9839 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -0.0179 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.9978 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) -0.0005 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 -0.010410 0.000067 -0.003488 2 6 0 -0.020645 0.002040 1.504621 3 8 0 1.241616 -0.008283 2.007825 4 1 0 1.141860 -0.006169 2.978418 5 8 0 -1.001875 0.011468 2.212618 6 1 0 0.529261 0.877164 -0.375510 7 1 0 0.514503 -0.886844 -0.373339 8 1 0 -1.035381 0.008208 -0.374541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508146 0.000000 3 O 2.369181 1.358905 0.000000 4 H 3.196800 1.877116 0.975709 0.000000 5 O 2.427810 1.210025 2.252905 2.276480 0.000000 6 H 1.094963 2.145491 2.640407 3.521986 3.129251 7 H 1.094959 2.145514 2.640171 3.521852 3.129463 8 H 1.090097 2.135644 3.295550 3.997864 2.587378 6 7 8 6 H 0.000000 7 H 1.764072 0.000000 8 H 1.789746 1.789765 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397287 -0.110342 0.000003 2 6 0 0.092231 0.125964 0.000013 3 8 0 0.779051 -1.046597 0.000001 4 1 0 1.723706 -0.802396 -0.000027 5 8 0 0.645060 1.202319 -0.000002 6 1 0 -1.684218 -0.691982 -0.882216 7 1 0 -1.684176 -0.692549 0.881856 8 1 0 -1.917862 0.847423 0.000301 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2767091 9.4087759 5.2978373 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7304937360 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61834/Gau-464009.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=3647280. 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) = -229.081786477 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=3651370. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.08D-15 3.70D-09 XBig12= 2.50D+01 3.49D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.08D-15 3.70D-09 XBig12= 3.06D+00 3.65D-01. 24 vectors produced by pass 2 Test12= 3.08D-15 3.70D-09 XBig12= 2.16D-02 3.66D-02. 24 vectors produced by pass 3 Test12= 3.08D-15 3.70D-09 XBig12= 4.87D-05 1.39D-03. 24 vectors produced by pass 4 Test12= 3.08D-15 3.70D-09 XBig12= 5.80D-08 5.58D-05. 12 vectors produced by pass 5 Test12= 3.08D-15 3.70D-09 XBig12= 4.92D-11 1.29D-06. 3 vectors produced by pass 6 Test12= 3.08D-15 3.70D-09 XBig12= 3.85D-14 4.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 135 with 27 vectors. Isotropic polarizability for W= 0.000000 26.48 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19563 -19.13908 -10.32365 -10.20059 -1.10409 Alpha occ. eigenvalues -- -1.01392 -0.75837 -0.60947 -0.48839 -0.47477 Alpha occ. eigenvalues -- -0.46708 -0.41243 -0.39322 -0.39196 -0.31842 Alpha occ. eigenvalues -- -0.27543 Alpha virt. eigenvalues -- 0.00978 0.07429 0.11542 0.15615 0.16980 Alpha virt. eigenvalues -- 0.21386 0.28868 0.33183 0.52253 0.54096 Alpha virt. eigenvalues -- 0.58305 0.60385 0.62028 0.67079 0.76111 Alpha virt. eigenvalues -- 0.78800 0.84540 0.85656 0.88993 0.92984 Alpha virt. eigenvalues -- 0.93349 0.96987 1.03402 1.06732 1.08913 Alpha virt. eigenvalues -- 1.33333 1.37581 1.40079 1.48760 1.57537 Alpha virt. eigenvalues -- 1.71400 1.73755 1.79816 1.80194 1.83964 Alpha virt. eigenvalues -- 1.89521 1.97666 2.04431 2.18812 2.21127 Alpha virt. eigenvalues -- 2.31633 2.43715 2.45769 2.64013 2.68701 Alpha virt. eigenvalues -- 2.81048 2.95245 3.06365 3.78754 4.01770 Alpha virt. eigenvalues -- 4.14434 4.43019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260507 0.348086 -0.104510 0.010928 -0.075601 0.355569 2 C 0.348086 4.293602 0.269271 -0.005228 0.602471 -0.018996 3 O -0.104510 0.269271 8.257100 0.213968 -0.088020 0.002576 4 H 0.010928 -0.005228 0.213968 0.361120 0.011819 -0.000330 5 O -0.075601 0.602471 -0.088020 0.011819 7.994941 0.001142 6 H 0.355569 -0.018996 0.002576 -0.000330 0.001142 0.520465 7 H 0.355559 -0.018994 0.002578 -0.000330 0.001144 -0.024168 8 H 0.364753 -0.026011 0.003295 -0.000320 0.002805 -0.022199 7 8 1 C 0.355559 0.364753 2 C -0.018994 -0.026011 3 O 0.002578 0.003295 4 H -0.000330 -0.000320 5 O 0.001144 0.002805 6 H -0.024168 -0.022199 7 H 0.520477 -0.022201 8 H -0.022201 0.513672 Mulliken charges: 1 1 C -0.515292 2 C 0.555799 3 O -0.556258 4 H 0.408373 5 O -0.450702 6 H 0.185941 7 H 0.185934 8 H 0.186206 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042789 2 C 0.555799 3 O -0.147885 5 O -0.450702 APT charges: 1 1 C -0.061381 2 C 1.097130 3 O -0.686526 4 H 0.275660 5 O -0.699812 6 H 0.026593 7 H 0.026593 8 H 0.021744 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013549 2 C 1.097130 3 O -0.410866 5 O -0.699812 Electronic spatial extent (au): = 253.6935 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5791 Y= -1.4683 Z= -0.0001 Tot= 1.5784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6705 YY= -27.7923 ZZ= -22.6898 XY= -2.1409 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3804 YY= -4.7414 ZZ= 0.3610 XY= -2.1409 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6523 YYY= -1.4524 ZZZ= -0.0008 XYY= -1.0689 XXY= -4.4789 XXZ= -0.0003 XZZ= 1.2251 YZZ= -0.4513 YYZ= 0.0005 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.8170 YYYY= -120.4994 ZZZZ= -25.1721 XXXY= -10.9134 XXXZ= -0.0002 YYYX= -3.6026 YYYZ= -0.0003 ZZZX= 0.0013 ZZZY= 0.0002 XXYY= -42.6599 XXZZ= -30.2379 YYZZ= -22.8226 XXYZ= 0.0005 YYXZ= -0.0012 ZZXY= 1.0992 N-N= 1.207304937360D+02 E-N=-7.784158184804D+02 KE= 2.270707443630D+02 Exact polarizability: 30.991 0.678 29.755 0.000 0.000 18.684 Approx polarizability: 38.201 3.572 48.966 0.000 0.000 25.457 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 --- -3.9645 -2.9000 -1.3225 -0.0015 0.0001 0.0014 Low frequencies --- 78.2442 419.8231 545.6471 Diagonal vibrational polarizability: 6.5032514 6.6555919 11.0788309 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 -- 78.2410 419.8231 545.6471 Red. masses -- 1.0857 2.9098 1.6617 Frc consts -- 0.0039 0.3022 0.2915 IR Inten -- 0.6157 4.3808 19.7296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.07 0.19 0.00 0.00 0.00 -0.01 2 6 0.00 -0.00 0.01 -0.01 -0.15 -0.00 0.00 -0.00 0.23 3 8 0.00 -0.00 0.05 0.22 -0.02 -0.00 -0.00 -0.00 -0.02 4 1 0.00 0.00 -0.01 0.15 0.26 0.00 -0.00 -0.00 -0.72 5 8 -0.00 -0.00 -0.05 -0.15 -0.08 0.00 -0.00 0.00 -0.06 6 1 -0.04 0.50 -0.32 -0.34 0.33 -0.01 0.39 0.00 -0.15 7 1 0.04 -0.50 -0.32 -0.34 0.33 0.01 -0.39 -0.00 -0.15 8 1 0.00 -0.00 0.53 0.37 0.42 -0.00 -0.00 0.00 -0.27 4 5 6 A A A Frequencies -- 581.9892 687.8686 866.3287 Red. masses -- 4.2315 1.4307 3.8523 Frc consts -- 0.8444 0.3989 1.7035 IR Inten -- 42.4198 110.0676 2.6277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.06 -0.00 0.00 -0.00 0.04 0.32 0.04 0.00 2 6 -0.14 0.01 0.00 -0.00 0.00 0.13 -0.13 -0.10 -0.00 3 8 0.09 0.20 -0.00 -0.00 0.00 -0.10 -0.13 0.19 0.00 4 1 -0.03 0.71 -0.00 0.00 0.00 0.92 -0.22 0.55 -0.00 5 8 0.25 -0.19 -0.00 0.00 -0.00 -0.06 -0.07 -0.19 0.00 6 1 -0.20 -0.09 -0.00 0.22 0.04 -0.07 0.35 0.03 0.00 7 1 -0.20 -0.09 0.00 -0.22 -0.04 -0.07 0.35 0.03 -0.00 8 1 -0.38 -0.12 -0.00 -0.00 -0.00 -0.10 0.41 0.08 0.00 7 8 9 A A A Frequencies -- 1009.3884 1079.8969 1226.0331 Red. masses -- 1.6114 1.7679 1.9601 Frc consts -- 0.9673 1.2147 1.7359 IR Inten -- 60.4359 9.1764 213.7420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.16 -0.00 0.00 0.00 -0.17 0.05 -0.08 -0.00 2 6 0.08 -0.03 0.00 0.00 -0.00 0.20 -0.13 0.09 0.00 3 8 -0.06 0.10 0.00 -0.00 0.00 -0.03 0.01 -0.16 0.00 4 1 0.02 -0.23 -0.00 -0.00 0.00 0.01 -0.21 0.81 -0.00 5 8 0.03 0.03 0.00 -0.00 -0.00 -0.04 0.05 0.09 -0.00 6 1 -0.44 0.17 -0.07 -0.59 -0.17 0.16 -0.09 0.12 -0.08 7 1 -0.44 0.17 0.07 0.59 0.17 0.16 -0.09 0.12 0.08 8 1 0.63 0.20 -0.00 0.00 -0.00 0.35 0.40 0.11 -0.00 10 11 12 A A A Frequencies -- 1364.1881 1434.1057 1500.9818 Red. masses -- 1.7837 1.5483 1.0528 Frc consts -- 1.9558 1.8762 1.3975 IR Inten -- 27.0395 54.3567 13.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.17 0.01 0.00 0.01 -0.05 0.00 2 6 0.20 -0.13 -0.00 -0.11 0.07 0.00 0.03 -0.01 -0.00 3 8 -0.08 -0.01 0.00 0.04 -0.01 -0.00 -0.01 0.00 -0.00 4 1 -0.22 0.67 0.00 0.08 -0.25 -0.00 -0.01 0.04 -0.00 5 8 -0.01 0.06 -0.00 0.01 -0.03 -0.00 -0.01 -0.01 0.00 6 1 -0.29 -0.10 0.17 -0.53 0.05 0.19 0.07 0.51 -0.38 7 1 -0.29 -0.10 -0.17 -0.53 0.05 -0.19 0.07 0.51 0.38 8 1 -0.39 -0.19 0.00 -0.39 -0.29 -0.00 -0.36 -0.23 -0.00 13 14 15 A A A Frequencies -- 1505.3650 1858.1119 3072.9044 Red. masses -- 1.0460 9.2029 1.0373 Frc consts -- 1.3965 18.7205 5.7712 IR Inten -- 8.5899 286.4105 2.0294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.05 -0.04 0.00 -0.04 -0.03 -0.00 2 6 -0.00 0.00 -0.02 0.37 0.59 -0.00 0.00 -0.00 -0.00 3 8 0.00 -0.00 0.00 -0.02 -0.06 0.00 -0.00 -0.00 0.00 4 1 0.00 -0.00 0.01 -0.12 0.44 0.00 0.00 0.00 -0.00 5 8 -0.00 -0.00 0.00 -0.20 -0.38 0.00 0.00 0.00 -0.00 6 1 0.36 -0.32 0.06 -0.11 -0.09 0.07 0.16 0.34 0.53 7 1 -0.36 0.32 0.06 -0.11 -0.09 -0.07 0.16 0.34 -0.53 8 1 -0.00 -0.00 0.73 0.21 0.13 0.00 0.19 -0.36 -0.00 16 17 18 A A A Frequencies -- 3134.6273 3187.0114 3686.3331 Red. masses -- 1.1005 1.1032 1.0640 Frc consts -- 6.3712 6.6019 8.5187 IR Inten -- 5.5420 6.1723 40.7773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.03 -0.09 -0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.01 0.00 4 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.97 0.22 -0.00 5 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 1 0.19 0.38 0.56 0.07 0.13 0.23 0.00 -0.00 -0.00 7 1 -0.19 -0.38 0.56 0.07 0.14 -0.23 0.00 -0.00 0.00 8 1 -0.00 0.00 -0.02 -0.44 0.81 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 160.041478 191.814665 340.656212 X 0.997764 -0.066839 0.000000 Y 0.066839 0.997764 0.000001 Z -0.000001 -0.000001 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54120 0.45155 0.25426 Rotational constants (GHZ): 11.27671 9.40878 5.29784 Zero-point vibrational energy 162924.5 (Joules/Mol) 38.93988 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.57 604.03 785.06 837.35 989.69 (Kelvin) 1246.45 1452.28 1553.73 1763.99 1962.76 2063.36 2159.58 2165.88 2673.41 4421.22 4510.03 4585.40 5303.81 Zero-point correction= 0.062055 (Hartree/Particle) Thermal correction to Energy= 0.066600 Thermal correction to Enthalpy= 0.067544 Thermal correction to Gibbs Free Energy= 0.034922 Sum of electronic and zero-point Energies= -229.019732 Sum of electronic and thermal Energies= -229.015187 Sum of electronic and thermal Enthalpies= -229.014242 Sum of electronic and thermal Free Energies= -229.046864 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.792 14.208 68.658 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.862 Vibrational 40.015 8.246 6.600 Vibration 1 0.600 1.964 3.935 Vibration 2 0.783 1.427 0.893 Vibration 3 0.901 1.149 0.553 Vibration 4 0.939 1.070 0.482 Q Log10(Q) Ln(Q) Total Bot 0.864659D-16 -16.063155 -36.986782 Total V=0 0.301981D+13 12.479979 28.736215 Vib (Bot) 0.129233D-27 -27.888626 -64.215935 Vib (Bot) 1 0.263288D+01 0.420430 0.968077 Vib (Bot) 2 0.418302D+00 -0.378510 -0.871552 Vib (Bot) 3 0.288808D+00 -0.539391 -1.241993 Vib (Bot) 4 0.261308D+00 -0.582848 -1.342057 Vib (V=0) 0.451345D+01 0.654508 1.507061 Vib (V=0) 1 0.317993D+01 0.502418 1.156860 Vib (V=0) 2 0.115190D+01 0.061416 0.141415 Vib (V=0) 3 0.107742D+01 0.032384 0.074566 Vib (V=0) 4 0.106416D+01 0.027009 0.062190 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.366067D+05 4.563561 10.507987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016098 0.000000586 -0.000002914 2 6 0.000072867 0.000000189 0.000004894 3 8 -0.000033155 0.000000224 -0.000008470 4 1 0.000002279 -0.000000068 0.000000953 5 8 -0.000030156 -0.000000218 0.000005710 6 1 0.000004364 0.000000603 -0.000000816 7 1 0.000004106 -0.000001220 -0.000000991 8 1 -0.000004207 -0.000000096 0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072867 RMS 0.000018005 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031402 RMS 0.000010204 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 --- 0.00039 0.02265 0.04582 0.05785 0.05798 Eigenvalues --- 0.12823 0.13204 0.14292 0.15578 0.21170 Eigenvalues --- 0.25871 0.34063 0.34207 0.34841 0.35727 Eigenvalues --- 0.40664 0.49572 0.89689 Angle between quadratic step and forces= 75.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016337 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84998 0.00000 0.00000 0.00002 0.00002 2.85000 R2 2.06918 0.00000 0.00000 0.00001 0.00001 2.06919 R3 2.06917 0.00000 0.00000 0.00002 0.00002 2.06919 R4 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R5 2.56796 -0.00003 0.00000 -0.00012 -0.00012 2.56784 R6 2.28662 0.00003 0.00000 0.00005 0.00005 2.28666 R7 1.84382 0.00000 0.00000 0.00000 0.00000 1.84382 A1 1.91989 0.00000 0.00000 0.00003 0.00003 1.91992 A2 1.91993 0.00000 0.00000 -0.00001 -0.00001 1.91992 A3 1.91133 -0.00000 0.00000 -0.00005 -0.00005 1.91128 A4 1.87318 -0.00000 0.00000 -0.00004 -0.00004 1.87314 A5 1.91962 0.00000 0.00000 0.00005 0.00005 1.91967 A6 1.91965 0.00000 0.00000 0.00001 0.00001 1.91967 A7 1.94333 0.00001 0.00000 0.00010 0.00010 1.94343 A8 2.20261 -0.00002 0.00000 -0.00013 -0.00013 2.20247 A9 2.13724 0.00001 0.00000 0.00004 0.00004 2.13728 A10 1.84770 0.00000 0.00000 0.00004 0.00004 1.84774 D1 -1.03023 0.00000 0.00000 0.00033 0.00033 -1.02989 D2 2.11134 0.00000 0.00000 0.00037 0.00037 2.11170 D3 1.02960 -0.00000 0.00000 0.00031 0.00031 1.02990 D4 -2.11203 -0.00000 0.00000 0.00034 0.00034 -2.11169 D5 3.14131 -0.00000 0.00000 0.00029 0.00029 -3.14159 D6 -0.00031 0.00000 0.00000 0.00032 0.00032 0.00001 D7 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D8 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-5.332391D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 -DE/DX = 0.0 ! ! R2 R(1,6) 1.095 -DE/DX = 0.0 ! ! R3 R(1,7) 1.095 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3589 -DE/DX = 0.0 ! ! R6 R(2,5) 1.21 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0016 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.0037 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.5109 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.3251 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.9861 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.9881 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3447 -DE/DX = 0.0 ! ! A8 A(1,2,5) 126.2002 -DE/DX = 0.0 ! ! A9 A(3,2,5) 122.455 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.8652 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.0276 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 120.9706 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 58.9915 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -121.0103 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -180.0161 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -0.0179 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -180.0022 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) -0.0005 -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 0.620978D+00 0.157837D+01 0.526487D+01 x 0.536940D+00 0.136476D+01 0.455236D+01 y -0.501710D-02 -0.127522D-01 -0.425368D-01 z -0.311904D+00 -0.792780D+00 -0.264443D+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 0.264768D+02 0.392345D+01 0.436543D+01 aniso 0.117963D+02 0.174803D+01 0.194494D+01 xx 0.295807D+02 0.438341D+01 0.487720D+01 yx -0.951771D-01 -0.141038D-01 -0.156926D-01 yy 0.186852D+02 0.276885D+01 0.308077D+01 zx -0.464499D+00 -0.688316D-01 -0.765855D-01 zy 0.195826D-01 0.290184D-02 0.322874D-02 zz 0.311644D+02 0.461809D+01 0.513832D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01558122 -0.00008887 -0.01369965 6 2.43895054 0.01929892 -1.46190426 8 4.45928959 0.03539584 0.12314382 1 5.95055127 0.04709625 -0.96114474 8 2.66445742 0.02091487 -3.73737289 1 -0.10346780 -1.66791246 1.20783489 1 -0.12943167 1.66559876 1.20859202 1 -1.59475859 -0.01212932 -1.33642149 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.620978D+00 0.157837D+01 0.526487D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.620978D+00 0.157837D+01 0.526487D+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 0.264768D+02 0.392345D+01 0.436543D+01 aniso 0.117963D+02 0.174803D+01 0.194494D+01 xx 0.303607D+02 0.449900D+01 0.500581D+01 yx 0.925896D-01 0.137204D-01 0.152660D-01 yy 0.186850D+02 0.276884D+01 0.308075D+01 zx -0.917667D+00 -0.135984D+00 -0.151303D+00 zy -0.665826D-02 -0.986653D-03 -0.109780D-02 zz 0.303845D+02 0.450252D+01 0.500973D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C2H4O2\KDEGLOPPER\14-Aug-202 3\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C2H4O2-Acetic Acid\\0,1\C,-0.0104099854,0.0000672549,-0.003488474 \C,-0.0206448972,0.0020399179,1.5046211471\O,1.2416155145,-0.008282908 3,2.0078248348\H,1.1418600065,-0.0061687476,2.9784183253\O,-1.00187472 79,0.0114683285,2.2126183375\H,0.5292610205,0.8771643045,-0.3755097313 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9,0.00000421,0.00000010,-0.00000163\\\@ The archive entry for this job was punched. PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 0 minutes 36.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.7 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 19:01:26 2023.