Entering Gaussian System, Link 0=g09 Input=ETOH-ACC-O2.com Output=ETOH-ACC-O2.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107755/Gau-12035.inp -scrdir=/scratch/cmayne2/107755/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: AM64L-G09RevA.01 8-May-2009 31-Aug-2015 ****************************************** %chk=ETOH-ACC-O2.chk %nproc=1 Will use up to 1 processors via shared memory. %mem=1GB -------------------------------------------------------------- # HF/6-31G* Opt=(Z-matrix,MaxCycles=100) Geom=PrintInputOrient -------------------------------------------------------------- 1/6=100,10=7,18=40,38=1/1,3; 2/9=2000,12=2,17=6,18=5,29=3,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/6=100,10=7,18=40/3(2); 2/9=2000,29=3/2; 99//99; 2/9=2000,29=3/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=100,18=40/3(-5); 2/9=2000,29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------------- simtype="Geometry optimization" ETOH-ACC-O2 -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C1 -0.029 0.004 -0.005 H2 -0.497 0.933 0.338 H3 -0.347 -0.799 0.666 H4 -0.392 -0.212 -1.012 C5 1.485 0.138 -0.017 H6 1.862 0.344 0.995 H7 1.949 -0.791 -0.356 O8 1.933 1.133 -0.94 H9 1.574 1.984 -0.636 H1w O8 rAH C5 126.52 H9 180. 0 x H1w 1. O8 90. C5 0. 0 Ow H1w 0.9572 x 90. O8 180. 0 H2w Ow 0.9572 H1w 104.52 x dih 0 Variables: rAH 2. dih 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rAH 2.0 estimate D2E/DX2 ! ! dih 0.0 estimate D2E/DX2 ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.000000( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 0.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.080092 0.832177 -2.550492 11 -1 0 3.114760 -0.145484 -2.343182 12 8 0 3.629091 0.688203 -3.321273 13 1 0 3.798859 -0.253821 -3.322424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.102665 4.598820 4.975090 3.938615 3.073237 11 X 3.920800 4.625654 4.633146 3.751511 2.854401 12 O 4.984720 5.520402 5.824038 4.723588 3.977194 13 H 5.071910 5.767291 5.778658 4.785719 4.053800 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.780553 2.954635 2.000000 2.694493 0.000000 11 X 3.598953 2.392610 2.236068 3.134185 1.000000 12 O 4.676676 3.715319 2.957200 3.621213 0.957200 13 H 4.769587 3.536977 3.328760 4.144238 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.199434 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 -2.103727 -0.486369 -0.299024 2 1 0 -2.558837 0.271158 -0.946127 3 1 0 -2.898510 -0.930977 0.306631 4 1 0 -1.666221 -1.261028 -0.932242 5 6 0 -1.029425 0.133268 0.579737 6 1 0 -1.461995 0.906932 1.230150 7 1 0 -0.579930 -0.623736 1.226388 8 8 0 0.057848 0.659376 -0.184268 9 1 0 -0.303483 1.372259 -0.738104 10 1 0 1.960548 0.045968 -0.125402 11 8 0 2.871180 -0.247609 -0.097228 12 1 0 2.875117 -0.956104 0.546396 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3589997 2.0919307 2.0403555 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.4295104763 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092253661 A.U. after 12 cycles Convg = 0.7200D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58328 -20.52173 -11.29266 -11.23195 -1.37296 Alpha occ. eigenvalues -- -1.30613 -1.02618 -0.86077 -0.70684 -0.67469 Alpha occ. eigenvalues -- -0.63471 -0.62006 -0.56175 -0.54373 -0.53031 Alpha occ. eigenvalues -- -0.49675 -0.46445 -0.45871 Alpha virt. eigenvalues -- 0.19839 0.24795 0.25650 0.28896 0.29624 Alpha virt. eigenvalues -- 0.30758 0.32927 0.37502 0.40612 0.43914 Alpha virt. eigenvalues -- 0.71270 0.73827 0.77457 0.79317 0.88507 Alpha virt. eigenvalues -- 0.90534 1.03966 1.07714 1.12631 1.13806 Alpha virt. eigenvalues -- 1.15806 1.16890 1.17898 1.19070 1.19669 Alpha virt. eigenvalues -- 1.21138 1.22647 1.28561 1.32968 1.42342 Alpha virt. eigenvalues -- 1.43910 1.59208 1.66987 1.71593 1.79817 Alpha virt. eigenvalues -- 1.93859 2.02486 2.05762 2.06759 2.08966 Alpha virt. eigenvalues -- 2.10097 2.20773 2.25921 2.39481 2.45264 Alpha virt. eigenvalues -- 2.52410 2.60727 2.67849 2.71755 2.73562 Alpha virt. eigenvalues -- 2.82864 2.97086 3.01380 3.16651 4.08453 Alpha virt. eigenvalues -- 4.28039 4.59471 4.81009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.159157 0.386447 0.376717 0.387805 0.341879 -0.052901 2 H 0.386447 0.546250 -0.025569 -0.028013 -0.036543 -0.004191 3 H 0.376717 -0.025569 0.533182 -0.022571 -0.032221 0.000940 4 H 0.387805 -0.028013 -0.022571 0.513618 -0.035415 0.004486 5 C 0.341879 -0.036543 -0.032221 -0.035415 4.774181 0.400331 6 H -0.052901 -0.004191 0.000940 0.004486 0.400331 0.573667 7 H -0.044069 0.004154 -0.000954 -0.004240 0.407171 -0.036341 8 O -0.049426 -0.000828 0.003007 0.001762 0.203045 -0.034998 9 H -0.003356 0.003453 -0.000047 -0.000392 -0.025123 -0.004350 10 H 0.000147 -0.000007 -0.000003 0.000031 -0.001174 0.000151 11 O -0.000011 0.000000 0.000000 -0.000002 0.000197 -0.000011 12 H 0.000000 0.000000 0.000000 0.000001 -0.000006 0.000001 7 8 9 10 11 12 1 C -0.044069 -0.049426 -0.003356 0.000147 -0.000011 0.000000 2 H 0.004154 -0.000828 0.003453 -0.000007 0.000000 0.000000 3 H -0.000954 0.003007 -0.000047 -0.000003 0.000000 0.000000 4 H -0.004240 0.001762 -0.000392 0.000031 -0.000002 0.000001 5 C 0.407171 0.203045 -0.025123 -0.001174 0.000197 -0.000006 6 H -0.036341 -0.034998 -0.004350 0.000151 -0.000011 0.000001 7 H 0.537626 -0.038617 0.005608 -0.000566 0.000351 0.000098 8 O -0.038617 8.399660 0.256723 0.021318 -0.007031 0.000280 9 H 0.005608 0.256723 0.322463 -0.000732 0.000311 -0.000005 10 H -0.000566 0.021318 -0.000732 0.255328 0.258215 -0.017429 11 O 0.000351 -0.007031 0.000311 0.258215 8.405269 0.264150 12 H 0.000098 0.000280 -0.000005 -0.017429 0.264150 0.336327 Mulliken atomic charges: 1 1 C -0.502389 2 H 0.154847 3 H 0.167519 4 H 0.182930 5 C 0.003678 6 H 0.153218 7 H 0.169779 8 O -0.754895 9 H 0.445447 10 H 0.484720 11 O -0.921438 12 H 0.416583 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002908 5 C 0.326674 8 O -0.309448 11 O -0.020135 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 604.6413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2355 Y= -0.1173 Z= 1.0327 Tot= 4.3612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3959 YY= -22.8193 ZZ= -25.1504 XY= -3.5199 XZ= 3.4141 YZ= -3.1804 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6074 YY= 4.9692 ZZ= 2.6382 XY= -3.5199 XZ= 3.4141 YZ= -3.1804 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.1181 YYY= 4.3611 ZZZ= -0.4922 XYY= 5.9798 XXY= -6.4497 XXZ= 11.7497 XZZ= 3.8953 YZZ= 1.5144 YYZ= -1.8096 XYZ= -3.2808 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -723.2057 YYYY= -63.7858 ZZZZ= -61.7340 XXXY= -27.6810 XXXZ= 29.7268 YYYX= -12.2438 YYYZ= -7.0982 ZZZX= 1.6021 ZZZY= -4.1637 XXYY= -100.6480 XXZZ= -108.6446 YYZZ= -18.4129 XXYZ= -14.4552 YYXZ= 4.1594 ZZXY= -3.9759 N-N= 1.274295104763D+02 E-N=-7.968289906084D+02 KE= 2.295608243225D+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 -0.003934274 0.001502984 -0.001697673 2 1 0.001647458 -0.005210502 -0.001955803 3 1 0.002236724 0.004282767 -0.003652928 4 1 0.000745263 0.000982300 0.005644986 5 6 0.010182991 -0.002158720 -0.003808583 6 1 -0.001621900 0.000274352 -0.009353175 7 1 -0.003363720 0.005889668 0.003166671 8 8 -0.018326302 0.013169335 0.024785542 9 1 0.011928301 -0.019531516 -0.012226256 10 1 0.003335177 0.001945362 -0.005256113 11 8 -0.001640328 -0.012509797 0.005507668 12 1 -0.001189390 0.011363769 -0.001154337 ------------------------------------------------------------------- Cartesian Forces: Max 0.024785542 RMS 0.008423266 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003934( 1) 0.001503( 14) -0.001698( 27) 2 H 0.001647( 2) -0.005211( 15) -0.001956( 28) 3 H 0.002237( 3) 0.004283( 16) -0.003653( 29) 4 H 0.000745( 4) 0.000982( 17) 0.005645( 30) 5 C 0.010681( 5) -0.002864( 18) -0.004327( 31) 6 H -0.001622( 6) 0.000274( 19) -0.009353( 32) 7 H -0.003364( 7) 0.005890( 20) 0.003167( 33) 8 O -0.018287( 8) 0.014679( 21) 0.024423( 34) 9 H 0.011896( 9) -0.019537( 22) -0.012248( 35) 10 H 8 0.000897( 10) 5 0.002719( 23) 9 -0.000070( 36) 0 X 10 0.000000( 11) 8 -0.000876( 24) 5 -0.000094( 37) 0 11 O 10 -0.004956( 12) 11 -0.000876( 25) 8 0.000095( 38) 0 12 H 12 -0.011393( 13) 10 0.002606( 26) 11 -0.000094( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024422855 RMS 0.007848130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: rAH dih rAH 0.04307 dih 0.00000 0.00000 Eigenvalues --- 0.00000 0.04307 RFO step: Lambda=-1.03807449D-04 EMin=-1.83360341D-16 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.77945 0.00090 0.00000 0.00688 0.00688 3.78633 dih 0.00000 -0.00009 0.00000 -0.29992 -0.29992 -0.29992 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.299921 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-3.335093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.003639( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -17.184( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.082180 0.831629 -2.553422 11 -1 0 3.116847 -0.146032 -2.346113 12 8 0 3.631178 0.687655 -3.324204 13 1 0 4.023574 -0.173734 -3.181846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.105955 4.602296 4.978243 3.941455 3.076612 11 X 3.924242 4.629110 4.636532 3.754493 2.858035 12 O 4.988126 5.523928 5.827330 4.726693 3.980678 13 H 5.152407 5.835218 5.856517 4.920060 4.069126 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.783903 2.957311 2.003639 2.697975 0.000000 11 X 3.602472 2.395913 2.239323 3.137180 1.000000 12 O 4.680129 3.718384 2.960839 3.624766 0.957200 13 H 4.731437 3.559534 3.332255 4.139754 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.233438 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 -2.109805 -0.481159 -0.297354 2 1 0 -2.564487 0.281993 -0.938118 3 1 0 -2.903835 -0.925846 0.309230 4 1 0 -1.678382 -1.254030 -0.936898 5 6 0 -1.029042 0.128858 0.580215 6 1 0 -1.455458 0.900614 1.236926 7 1 0 -0.579974 -0.633744 1.220554 8 8 0 0.057132 0.654706 -0.185532 9 1 0 -0.303558 1.372282 -0.733698 10 1 0 1.960886 0.031754 -0.138426 11 8 0 2.870368 -0.265850 -0.115922 12 1 0 2.937893 -0.770066 0.694903 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4359644 2.0840396 2.0375840 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.3764507954 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092335111 A.U. after 12 cycles Convg = 0.5729D-08 -V/T = 2.0023 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 -0.003947596 0.001478925 -0.001747663 2 1 0.001657775 -0.005194628 -0.001935573 3 1 0.002244468 0.004283202 -0.003642224 4 1 0.000806730 0.000980537 0.005666256 5 6 0.010090746 -0.002244238 -0.003906023 6 1 -0.001626692 0.000320237 -0.009287083 7 1 -0.003435905 0.005892156 0.003105005 8 8 -0.017987848 0.013263269 0.024856272 9 1 0.011883220 -0.019549303 -0.012230365 10 1 0.002777451 0.001751679 -0.005589294 11 8 0.001353912 -0.011431902 0.007504427 12 1 -0.003816260 0.010450067 -0.002793735 ------------------------------------------------------------------- Cartesian Forces: Max 0.024856272 RMS 0.008407443 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003948( 1) 0.001479( 14) -0.001748( 27) 2 H 0.001658( 2) -0.005195( 15) -0.001936( 28) 3 H 0.002244( 3) 0.004283( 16) -0.003642( 29) 4 H 0.000807( 4) 0.000981( 17) 0.005666( 30) 5 C 0.010692( 5) -0.002890( 18) -0.004310( 31) 6 H -0.001627( 6) 0.000320( 19) -0.009287( 32) 7 H -0.003436( 7) 0.005892( 20) 0.003105( 33) 8 O -0.018260( 8) 0.014681( 21) 0.024391( 34) 9 H 0.011870( 9) -0.019552( 22) -0.012240( 35) 10 H 8 0.000772( 10) 5 0.002578( 23) 9 -0.000029( 36) 0 X 10 0.000000( 11) 8 -0.000920( 24) 5 -0.000399( 37) 0 11 O 10 -0.005058( 12) 11 -0.000920( 25) 8 -0.000185( 38) 0 12 H 12 -0.011384( 13) 10 0.002510( 26) 11 -0.000399( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024391050 RMS 0.007842491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -8.14D-05 DEPred=-3.34D-05 R= 2.44D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 2.44D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: rAH dih rAH 0.04305 dih 0.00030 -0.00102 Eigenvalues --- -0.00102 0.04305 RFO step: Lambda=-1.16014867D-03 EMin=-1.01777701D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.78633 0.00077 0.00000 0.01219 0.01219 3.79852 dih -0.29992 -0.00040 0.00000 -0.50439 -0.50439 -0.80431 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.504390 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-3.384345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.010092( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -46.084( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.085881 0.830659 -2.558618 11 -1 0 3.120548 -0.147002 -2.351309 12 8 0 3.634879 0.686685 -3.329400 13 1 0 4.341112 0.120231 -3.018599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.111789 4.608460 4.983836 3.946495 3.082599 11 X 3.930346 4.635239 4.642537 3.759783 2.864479 12 O 4.994167 5.530182 5.833167 4.732201 3.986857 13 H 5.309724 5.944298 6.033212 5.151618 4.143342 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.789845 2.962061 2.010092 2.704152 0.000000 11 X 3.608713 2.401774 2.245099 3.142494 1.000000 12 O 4.686253 3.723822 2.967292 3.631068 0.957200 13 H 4.722822 3.693504 3.338454 4.099673 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.416497 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 -2.120890 -0.502543 -0.237998 2 1 0 -2.570910 0.188517 -0.958854 3 1 0 -2.916697 -0.868938 0.416692 4 1 0 -1.699084 -1.346204 -0.788261 5 6 0 -1.031191 0.191335 0.562866 6 1 0 -1.447935 1.035760 1.130298 7 1 0 -0.586782 -0.499171 1.283254 8 8 0 0.056893 0.617766 -0.259867 9 1 0 -0.299210 1.272986 -0.883866 10 1 0 1.961068 -0.016366 -0.148235 11 8 0 2.867831 -0.318338 -0.095076 12 1 0 3.074242 -0.294757 0.839306 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6041621 2.0711105 2.0292589 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.2690597038 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092619882 A.U. after 13 cycles Convg = 0.5820D-08 -V/T = 2.0023 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 -0.003951722 0.001530793 -0.001793728 2 1 0.001634883 -0.005162493 -0.001904904 3 1 0.002264706 0.004283241 -0.003640068 4 1 0.000882912 0.000962278 0.005692329 5 6 0.010051535 -0.002724057 -0.004037776 6 1 -0.001650915 0.000428810 -0.009180955 7 1 -0.003505875 0.006019171 0.002988114 8 8 -0.017398784 0.013643771 0.024796686 9 1 0.011740675 -0.019604077 -0.012215252 10 1 0.001980477 0.001054823 -0.005968112 11 8 0.005657752 -0.007436652 0.009963006 12 1 -0.007705645 0.007004394 -0.004699340 ------------------------------------------------------------------- Cartesian Forces: Max 0.024796686 RMS 0.008378615 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003952( 1) 0.001531( 14) -0.001794( 27) 2 H 0.001635( 2) -0.005162( 15) -0.001905( 28) 3 H 0.002265( 3) 0.004283( 16) -0.003640( 29) 4 H 0.000883( 4) 0.000962( 17) 0.005692( 30) 5 C 0.010671( 5) -0.003163( 18) -0.004210( 31) 6 H -0.001651( 6) 0.000429( 19) -0.009181( 32) 7 H -0.003506( 7) 0.006019( 20) 0.002988( 33) 8 O -0.018158( 8) 0.014692( 21) 0.024216( 34) 9 H 0.011813( 9) -0.019591( 22) -0.012166( 35) 10 H 8 0.000435( 10) 5 0.001883( 23) 9 0.000155( 36) 0 X 10 0.000000( 11) 8 -0.000993( 24) 5 -0.000622( 37) 0 11 O 10 -0.005348( 12) 11 -0.000993( 25) 8 -0.000695( 38) 0 12 H 12 -0.011356( 13) 10 0.002164( 26) 11 -0.000622( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024215913 RMS 0.007818137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 DE= -2.85D-04 DEPred=-3.38D-04 R= 8.41D-01 SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 8.41D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: rAH dih rAH 0.04305 dih 0.00033 -0.00044 Eigenvalues --- -0.00044 0.04305 RFO step: Lambda=-8.83701212D-04 EMin=-4.38698894D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.79852 0.00043 0.00000 0.01471 0.01471 3.81323 dih -0.80431 -0.00062 0.00000 -0.84840 -0.84840 -1.65271 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.848401 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-6.908177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.017874( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -94.693( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.090344 0.829488 -2.564885 11 -1 0 3.125012 -0.148173 -2.357575 12 8 0 3.639342 0.685514 -3.335666 13 1 0 4.530203 0.859133 -3.031600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.118828 4.615895 4.990584 3.952577 3.089822 11 X 3.937710 4.642632 4.649779 3.766168 2.872251 12 O 5.001453 5.537725 5.840209 4.738848 3.994310 13 H 5.538763 6.052473 6.341038 5.427171 4.345240 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.797013 2.967797 2.017874 2.711603 0.000000 11 X 3.616240 2.408845 2.252069 3.148908 1.000000 12 O 4.693639 3.730384 2.975074 3.638668 0.957200 13 H 4.857795 4.067479 3.345931 3.967790 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.855677 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 2.135059 0.517596 -0.169915 2 1 0 2.568527 -0.064527 -0.990251 3 1 0 2.941721 0.771247 0.523723 4 1 0 1.721710 1.439614 -0.584039 5 6 0 1.041477 -0.272648 0.530005 6 1 0 1.449895 -1.197909 0.961046 7 1 0 0.613606 0.308920 1.349738 8 8 0 -0.059713 -0.556555 -0.335695 9 1 0 0.281195 -1.116369 -1.053947 10 1 0 -1.960315 0.082746 -0.110260 11 8 0 -2.861886 0.386006 -0.003323 12 1 0 -3.302760 -0.329019 0.455592 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9115400 2.0578416 2.0105871 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.1111208874 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092963752 A.U. after 14 cycles Convg = 0.2638D-08 -V/T = 2.0023 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 -0.003926368 0.001738321 -0.001833119 2 1 0.001539673 -0.005115210 -0.001871780 3 1 0.002306830 0.004285386 -0.003655843 4 1 0.000910668 0.000925876 0.005704062 5 6 0.010224734 -0.003754976 -0.004035548 6 1 -0.001675785 0.000561700 -0.009129526 7 1 -0.003468065 0.006354695 0.002909963 8 8 -0.016786727 0.014692084 0.024368960 9 1 0.011321075 -0.019797043 -0.012059051 10 1 0.001478715 -0.000698643 -0.005929295 11 8 0.008310575 0.003033651 0.010002377 12 1 -0.010235326 -0.002225841 -0.004471200 ------------------------------------------------------------------- Cartesian Forces: Max 0.024368960 RMS 0.008350409 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003926( 1) 0.001738( 14) -0.001833( 27) 2 H 0.001540( 2) -0.005115( 15) -0.001872( 28) 3 H 0.002307( 3) 0.004285( 16) -0.003656( 29) 4 H 0.000911( 4) 0.000926( 17) 0.005704( 30) 5 C 0.010497( 5) -0.003743( 18) -0.003891( 31) 6 H -0.001676( 6) 0.000562( 19) -0.009130( 32) 7 H -0.003468( 7) 0.006355( 20) 0.002910( 33) 8 O -0.017848( 8) 0.014728( 21) 0.023594( 34) 9 H 0.011664( 9) -0.019736( 22) -0.011826( 35) 10 H 8 0.000048( 10) 5 0.000127( 23) 9 0.000736( 36) 0 X 10 0.000000( 11) 8 -0.000653( 24) 5 -0.000042( 37) 0 11 O 10 -0.005679( 12) 11 -0.000653( 25) 8 -0.001227( 38) 0 12 H 12 -0.011350( 13) 10 0.001701( 26) 11 -0.000042( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023593675 RMS 0.007739689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 DE= -3.44D-04 DEPred=-6.91D-04 R= 4.98D-01 Trust test= 4.98D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 The second derivative matrix: rAH dih rAH 0.04305 dih 0.00033 -0.00044 Eigenvalues --- -0.00044 0.04305 RFO step: Lambda=-4.38701875D-04 EMin=-4.38698894D-04 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -3.19D-07. Quartic linear search produced a step of 0.04002. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.81323 0.00005 0.00059 -0.00640 -0.00581 3.80742 dih -1.65271 -0.00004 -0.03395 0.84850 0.81455 -0.83816 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.814554 0.001800 NO RMS Displacement 0.575991 0.001200 NO Predicted change in Energy=-1.109443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.014800( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -48.023( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.088581 0.829951 -2.562409 11 -1 0 3.123248 -0.147710 -2.355100 12 8 0 3.637579 0.685977 -3.333191 13 1 0 4.360504 0.145104 -3.015279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.116047 4.612958 4.987918 3.950174 3.086969 11 X 3.934801 4.639711 4.646918 3.763645 2.869181 12 O 4.998575 5.534745 5.837427 4.736222 3.991365 13 H 5.324419 5.954881 6.050102 5.169811 4.154305 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.794181 2.965530 2.014800 2.708660 0.000000 11 X 3.613267 2.406051 2.249315 3.146373 1.000000 12 O 4.690721 3.727791 2.972000 3.635665 0.957200 13 H 4.729103 3.709906 3.342977 4.099648 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.432612 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 -2.122556 -0.505004 -0.232234 2 1 0 -2.572411 0.178036 -0.960795 3 1 0 -2.918440 -0.863799 0.426560 4 1 0 -1.701004 -1.354913 -0.772996 5 6 0 -1.032634 0.197528 0.560745 6 1 0 -1.449124 1.048391 1.118667 7 1 0 -0.588389 -0.484963 1.288832 8 8 0 0.055537 0.614384 -0.266765 9 1 0 -0.300408 1.262650 -0.898076 10 1 0 1.964000 -0.020464 -0.147802 11 8 0 2.870681 -0.322071 -0.091285 12 1 0 3.087174 -0.258584 0.838948 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6083792 2.0669165 2.0251385 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.2187032325 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092644238 A.U. after 14 cycles Convg = 0.2643D-08 -V/T = 2.0023 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 -0.003950668 0.001534561 -0.001791489 2 1 0.001631766 -0.005159965 -0.001903376 3 1 0.002264123 0.004282551 -0.003640174 4 1 0.000886143 0.000960983 0.005693016 5 6 0.010060054 -0.002742626 -0.004057590 6 1 -0.001654417 0.000433075 -0.009170492 7 1 -0.003507872 0.006030041 0.002983103 8 8 -0.017313952 0.013659358 0.024716012 9 1 0.011723824 -0.019616303 -0.012205982 10 1 0.001928806 0.000991319 -0.005962913 11 8 0.005855889 -0.007066926 0.010111962 12 1 -0.007923697 0.006693933 -0.004772077 ------------------------------------------------------------------- Cartesian Forces: Max 0.024716012 RMS 0.008367055 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003951( 1) 0.001535( 14) -0.001791( 27) 2 H 0.001632( 2) -0.005160( 15) -0.001903( 28) 3 H 0.002264( 3) 0.004283( 16) -0.003640( 29) 4 H 0.000886( 4) 0.000961( 17) 0.005693( 30) 5 C 0.010672( 5) -0.003164( 18) -0.004215( 31) 6 H -0.001654( 6) 0.000433( 19) -0.009170( 32) 7 H -0.003508( 7) 0.006030( 20) 0.002983( 33) 8 O -0.018146( 8) 0.014685( 21) 0.024196( 34) 9 H 0.011805( 9) -0.019602( 22) -0.012151( 35) 10 H 8 0.000329( 10) 5 0.001819( 23) 9 0.000174( 36) 0 X 10 0.000000( 11) 8 -0.000992( 24) 5 -0.000616( 37) 0 11 O 10 -0.005430( 12) 11 -0.000992( 25) 8 -0.000732( 38) 0 12 H 12 -0.011352( 13) 10 0.002125( 26) 11 -0.000616( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024195586 RMS 0.007815719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 DE= 3.20D-04 DEPred=-1.11D-04 R=-2.88D+00 Trust test=-2.88D+00 RLast= 8.15D-01 DXMaxT set to 4.24D-01 The second derivative matrix: rAH dih rAH 0.04305 dih 0.00033 -0.00044 Eigenvalues --- -0.00044 0.04305 RFO step: Lambda=-8.76196987D-04 EMin=-4.38698894D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.80742 0.00033 0.00000 0.00633 0.00633 3.81375 dih -0.83816 -0.00062 0.00000 -0.42422 -0.42422 -1.26238 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.424217 0.001800 NO RMS Displacement 0.300000 0.001200 NO Predicted change in Energy=-1.691470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.018150( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -72.329( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.090502 0.829447 -2.565107 11 -1 0 3.125170 -0.148214 -2.357797 12 8 0 3.639501 0.685473 -3.335888 13 1 0 4.509499 0.504003 -2.980355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.119078 4.616159 4.990823 3.952793 3.090078 11 X 3.937971 4.642894 4.650036 3.766394 2.872527 12 O 5.001712 5.537993 5.840459 4.739083 3.994574 13 H 5.449836 6.021673 6.211224 5.330269 4.250061 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.797267 2.968001 2.018150 2.711868 0.000000 11 X 3.616507 2.409096 2.252316 3.149135 1.000000 12 O 4.693901 3.730616 2.975350 3.638937 0.957200 13 H 4.778943 3.888499 3.346196 4.037764 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.652069 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 -2.130523 -0.520217 -0.174689 2 1 0 -2.572761 0.077098 -0.979272 3 1 0 -2.931069 -0.793563 0.518551 4 1 0 -1.714764 -1.430600 -0.611522 5 6 0 -1.036747 0.260928 0.535073 6 1 0 -1.447479 1.174213 0.988857 7 1 0 -0.600113 -0.335851 1.339103 8 8 0 0.056993 0.569970 -0.331463 9 1 0 -0.291879 1.143296 -1.035084 10 1 0 1.962902 -0.063161 -0.132503 11 8 0 2.866866 -0.363452 -0.038138 12 1 0 3.207909 0.132166 0.706365 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7712616 2.0601119 2.0164146 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.1436399333 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092873431 A.U. after 13 cycles Convg = 0.4876D-08 -V/T = 2.0023 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 -0.003940364 0.001638361 -0.001811304 2 1 0.001585689 -0.005134688 -0.001885020 3 1 0.002286280 0.004283074 -0.003647569 4 1 0.000911399 0.000941693 0.005702798 5 6 0.010126934 -0.003292176 -0.004085456 6 1 -0.001671978 0.000512770 -0.009124228 7 1 -0.003501638 0.006202743 0.002922894 8 8 -0.016937530 0.014162406 0.024552123 9 1 0.011525496 -0.019697740 -0.012157586 10 1 0.001545752 0.000145053 -0.006043427 11 8 0.007964426 -0.002031403 0.010736947 12 1 -0.009894466 0.002269907 -0.005160171 ------------------------------------------------------------------- Cartesian Forces: Max 0.024552123 RMS 0.008351768 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003940( 1) 0.001638( 14) -0.001811( 27) 2 H 0.001586( 2) -0.005135( 15) -0.001885( 28) 3 H 0.002286( 3) 0.004283( 16) -0.003648( 29) 4 H 0.000911( 4) 0.000942( 17) 0.005703( 30) 5 C 0.010599( 5) -0.003488( 18) -0.004067( 31) 6 H -0.001672( 6) 0.000513( 19) -0.009124( 32) 7 H -0.003502( 7) 0.006203( 20) 0.002923( 33) 8 O -0.018010( 8) 0.014703( 21) 0.023921( 34) 9 H 0.011741( 9) -0.019659( 22) -0.012011( 35) 10 H 8 0.000098( 10) 5 0.000959( 23) 9 0.000464( 36) 0 X 10 0.000000( 11) 8 -0.000891( 24) 5 -0.000409( 37) 0 11 O 10 -0.005634( 12) 11 -0.000891( 25) 8 -0.001094( 38) 0 12 H 12 -0.011340( 13) 10 0.001835( 26) 11 -0.000409( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023920608 RMS 0.007780580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 6 4 DE= 9.03D-05 DEPred=-1.69D-05 R=-5.34D+00 Trust test=-5.34D+00 RLast= 3.90D-01 DXMaxT set to 2.12D-01 The second derivative matrix: rAH dih rAH 0.04305 dih 0.00007 0.00094 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.81375 0.00010 0.00000 0.01195 0.01195 3.82570 dih -1.26238 -0.00041 0.00000 -0.05000 -0.05000 -1.31238 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000297 0.000300 YES Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.036351 0.001200 NO Predicted change in Energy=-7.292123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.024473( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -75.194( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.094129 0.828496 -2.570199 11 -1 0 3.128796 -0.149165 -2.362889 12 8 0 3.643127 0.684522 -3.340980 13 1 0 4.522186 0.548439 -2.987471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.124799 4.622201 4.996308 3.957740 3.095949 11 X 3.943955 4.648901 4.655923 3.771585 2.878841 12 O 5.007633 5.544122 5.846182 4.744486 4.000630 13 H 5.468532 6.033147 6.234774 5.350699 4.268097 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.803093 2.972669 2.024473 2.717923 0.000000 11 X 3.622624 2.414845 2.257984 3.154351 1.000000 12 O 4.699903 3.735952 2.981673 3.645113 0.957200 13 H 4.793585 3.916634 3.352272 4.035102 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.678776 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 2.132623 0.521090 -0.171827 2 1 0 2.574269 -0.071175 -0.980459 3 1 0 2.933613 0.789762 0.522727 4 1 0 1.716890 1.434371 -0.602592 5 6 0 1.039004 -0.264288 0.533491 6 1 0 1.449719 -1.180578 0.981189 7 1 0 0.602962 0.327443 1.341562 8 8 0 -0.055281 -0.567462 -0.334430 9 1 0 0.293058 -1.136361 -1.041899 10 1 0 -1.966877 0.066889 -0.129764 11 8 0 -2.870707 0.366819 -0.032995 12 1 0 -3.225492 -0.166021 0.678651 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7780514 2.0547220 2.0106564 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.0760847640 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092893166 A.U. after 14 cycles Convg = 0.2656D-08 -V/T = 2.0023 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 -0.003937877 0.001646612 -0.001807941 2 1 0.001579808 -0.005131502 -0.001883527 3 1 0.002285779 0.004282300 -0.003648231 4 1 0.000912057 0.000939962 0.005702586 5 6 0.010146442 -0.003320394 -0.004102543 6 1 -0.001675476 0.000515719 -0.009115891 7 1 -0.003499040 0.006220075 0.002921956 8 8 -0.016842634 0.014200848 0.024434357 9 1 0.011495157 -0.019718948 -0.012138027 10 1 0.001511505 0.000035822 -0.006010855 11 8 0.008046540 -0.001368925 0.010766618 12 1 -0.010022260 0.001698431 -0.005118502 ------------------------------------------------------------------- Cartesian Forces: Max 0.024434357 RMS 0.008337648 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003938( 1) 0.001647( 14) -0.001808( 27) 2 H 0.001580( 2) -0.005132( 15) -0.001884( 28) 3 H 0.002286( 3) 0.004282( 16) -0.003648( 29) 4 H 0.000912( 4) 0.000940( 17) 0.005703( 30) 5 C 0.010594( 5) -0.003490( 18) -0.004067( 31) 6 H -0.001675( 6) 0.000516( 19) -0.009116( 32) 7 H -0.003499( 7) 0.006220( 20) 0.002922( 33) 8 O -0.017987( 8) 0.014694( 21) 0.023879( 34) 9 H 0.011728( 9) -0.019677( 22) -0.011980( 35) 10 H 8 -0.000029( 10) 5 0.000854( 23) 9 0.000500( 36) 0 X 10 0.000000( 11) 8 -0.000862( 24) 5 -0.000364( 37) 0 11 O 10 -0.005731( 12) 11 -0.000862( 25) 8 -0.001128( 38) 0 12 H 12 -0.011336( 13) 10 0.001794( 26) 11 -0.000364( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023878667 RMS 0.007775758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 6 7 4 The second derivative matrix: rAH dih rAH 0.04300 dih -0.00070 0.00095 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.82570 -0.00003 0.00000 -0.00400 -0.00400 3.82170 dih -1.31238 -0.00036 0.00000 -0.05000 -0.05000 -1.36238 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000258 0.000300 YES Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.035468 0.001200 NO Predicted change in Energy=-5.364657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.022359( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -78.058( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.092916 0.828814 -2.568496 11 -1 0 3.127584 -0.148847 -2.361187 12 8 0 3.641914 0.684840 -3.339277 13 1 0 4.528181 0.594394 -2.989159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.122886 4.620181 4.994473 3.956086 3.093986 11 X 3.941954 4.646892 4.653954 3.769849 2.876730 12 O 5.005653 5.542072 5.844268 4.742679 3.998605 13 H 5.479203 6.036314 6.250530 5.363544 4.278197 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.801145 2.971107 2.022359 2.715898 0.000000 11 X 3.620579 2.412922 2.256088 3.152607 1.000000 12 O 4.697896 3.734168 2.979559 3.643048 0.957200 13 H 4.800494 3.937641 3.350241 4.024369 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.705412 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 2.132849 0.520998 -0.169360 2 1 0 2.573247 -0.066714 -0.981984 3 1 0 2.934663 0.784555 0.526202 4 1 0 1.717715 1.437346 -0.594147 5 6 0 1.038979 -0.267601 0.531965 6 1 0 1.449105 -1.187058 0.973670 7 1 0 0.604184 0.319575 1.344021 8 8 0 -0.056301 -0.564289 -0.336940 9 1 0 0.290894 -1.129164 -1.048185 10 1 0 -1.965086 0.070080 -0.127061 11 8 0 -2.868531 0.370332 -0.027723 12 1 0 -3.237036 -0.197351 0.649161 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8013268 2.0560501 2.0115123 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.0923119745 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092910388 A.U. after 10 cycles Convg = 0.3198D-08 -V/T = 2.0023 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 -0.003936473 0.001661616 -0.001812510 2 1 0.001573783 -0.005129027 -0.001881636 3 1 0.002289634 0.004282852 -0.003649437 4 1 0.000912812 0.000937699 0.005703273 5 6 0.010155378 -0.003395775 -0.004091780 6 1 -0.001675672 0.000524592 -0.009117045 7 1 -0.003495033 0.006241735 0.002917715 8 8 -0.016837401 0.014277451 0.024445590 9 1 0.011470307 -0.019727477 -0.012131626 10 1 0.001494910 -0.000071232 -0.006013151 11 8 0.008174285 -0.000726494 0.010703509 12 1 -0.010126531 0.001124060 -0.005072902 ------------------------------------------------------------------- Cartesian Forces: Max 0.024445590 RMS 0.008341677 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003936( 1) 0.001662( 14) -0.001813( 27) 2 H 0.001574( 2) -0.005129( 15) -0.001882( 28) 3 H 0.002290( 3) 0.004283( 16) -0.003649( 29) 4 H 0.000913( 4) 0.000938( 17) 0.005703( 30) 5 C 0.010580( 5) -0.003538( 18) -0.004039( 31) 6 H -0.001676( 6) 0.000525( 19) -0.009117( 32) 7 H -0.003495( 7) 0.006242( 20) 0.002918( 33) 8 O -0.017969( 8) 0.014701( 21) 0.023840( 34) 9 H 0.011720( 9) -0.019683( 22) -0.011962( 35) 10 H 8 -0.000003( 10) 5 0.000746( 23) 9 0.000537( 36) 0 X 10 0.000000( 11) 8 -0.000837( 24) 5 -0.000322( 37) 0 11 O 10 -0.005714( 12) 11 -0.000837( 25) 8 -0.001153( 38) 0 12 H 12 -0.011338( 13) 10 0.001776( 26) 11 -0.000322( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023840174 RMS 0.007770761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 4 The second derivative matrix: rAH dih rAH 0.04299 dih -0.00089 0.00098 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.82170 0.00000 0.00000 -0.00052 -0.00052 3.82118 dih -1.36238 -0.00032 0.00000 -0.05000 -0.05000 -1.41238 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000227 0.000300 YES Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.035357 0.001200 NO Predicted change in Energy=-3.849195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.022083( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -80.923( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.092758 0.828855 -2.568274 11 -1 0 3.127426 -0.148806 -2.360965 12 8 0 3.641757 0.684881 -3.339056 13 1 0 4.533360 0.640208 -2.993686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.122637 4.619918 4.994235 3.955870 3.093730 11 X 3.941693 4.646631 4.653698 3.769623 2.876455 12 O 5.005395 5.541806 5.844019 4.742444 3.998341 13 H 5.491095 6.040726 6.267578 5.377035 4.290148 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.800891 2.970904 2.022083 2.715634 0.000000 11 X 3.620312 2.412672 2.255841 3.152379 1.000000 12 O 4.697635 3.733935 2.979283 3.642779 0.957200 13 H 4.809731 3.960386 3.349976 4.015255 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.731914 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 2.133438 0.520848 -0.167805 2 1 0 2.572708 -0.063590 -0.983396 3 1 0 2.936021 0.780648 0.528283 4 1 0 1.718713 1.439419 -0.588167 5 6 0 1.039485 -0.269984 0.530871 6 1 0 1.449213 -1.191736 0.968141 7 1 0 0.605818 0.313916 1.345887 8 8 0 -0.056729 -0.561903 -0.338471 9 1 0 0.289437 -1.123881 -1.052507 10 1 0 -1.964568 0.072986 -0.124263 11 8 0 -2.867688 0.373526 -0.022862 12 1 0 -3.249545 -0.225928 0.618287 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8205544 2.0559354 2.0109317 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.0903865915 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092925342 A.U. after 10 cycles Convg = 0.3023D-08 -V/T = 2.0023 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 -0.003934759 0.001674999 -0.001815419 2 1 0.001567795 -0.005126470 -0.001879891 3 1 0.002292487 0.004283144 -0.003650527 4 1 0.000913126 0.000935604 0.005703617 5 6 0.010167195 -0.003459082 -0.004085853 6 1 -0.001676347 0.000531629 -0.009117012 7 1 -0.003490936 0.006262045 0.002915043 8 8 -0.016816228 0.014346371 0.024427431 9 1 0.011444041 -0.019739300 -0.012121075 10 1 0.001480121 -0.000179417 -0.006004038 11 8 0.008259422 -0.000075494 0.010635496 12 1 -0.010205916 0.000545971 -0.005007772 ------------------------------------------------------------------- Cartesian Forces: Max 0.024427431 RMS 0.008341896 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003935( 1) 0.001675( 14) -0.001815( 27) 2 H 0.001568( 2) -0.005126( 15) -0.001880( 28) 3 H 0.002292( 3) 0.004283( 16) -0.003651( 29) 4 H 0.000913( 4) 0.000936( 17) 0.005704( 30) 5 C 0.010567( 5) -0.003574( 18) -0.004016( 31) 6 H -0.001676( 6) 0.000532( 19) -0.009117( 32) 7 H -0.003491( 7) 0.006262( 20) 0.002915( 33) 8 O -0.017949( 8) 0.014704( 21) 0.023800( 34) 9 H 0.011711( 9) -0.019691( 22) -0.011940( 35) 10 H 8 -0.000008( 10) 5 0.000639( 23) 9 0.000574( 36) 0 X 10 0.000000( 11) 8 -0.000809( 24) 5 -0.000276( 37) 0 11 O 10 -0.005719( 12) 11 -0.000809( 25) 8 -0.001176( 38) 0 12 H 12 -0.011339( 13) 10 0.001756( 26) 11 -0.000276( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023799622 RMS 0.007765656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 4 The second derivative matrix: rAH dih rAH 0.04298 dih -0.00104 0.00100 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.82118 -0.00001 0.00000 -0.00149 -0.00149 3.81969 dih -1.41238 -0.00028 0.00000 -0.05000 -0.05000 -1.46238 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000195 0.000300 YES Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.035371 0.001200 NO Predicted change in Energy=-2.581816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.021293( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -83.788( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.092305 0.828974 -2.567638 11 -1 0 3.126973 -0.148687 -2.360329 12 8 0 3.641304 0.685000 -3.338420 13 1 0 4.536359 0.686120 -2.999145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.121922 4.619163 4.993550 3.955252 3.092997 11 X 3.940946 4.645881 4.652963 3.768975 2.875666 12 O 5.004656 5.541040 5.843304 4.741769 3.997585 13 H 5.502062 6.044186 6.283794 5.389256 4.301676 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.800164 2.970321 2.021293 2.714878 0.000000 11 X 3.619548 2.411954 2.255134 3.151728 1.000000 12 O 4.696885 3.733269 2.978493 3.642008 0.957200 13 H 4.818966 3.982779 3.349217 4.005560 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.758226 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 2.133876 0.520462 -0.166990 2 1 0 2.571963 -0.061732 -0.984818 3 1 0 2.937271 0.777387 0.529229 4 1 0 1.719542 1.440707 -0.584063 5 6 0 1.039878 -0.271698 0.530108 6 1 0 1.449226 -1.195173 0.964085 7 1 0 0.607391 0.309955 1.347355 8 8 0 -0.057325 -0.559949 -0.339211 9 1 0 0.287766 -1.119931 -1.055334 10 1 0 -1.963713 0.075565 -0.121418 11 8 0 -2.866498 0.376517 -0.018280 12 1 0 -3.261387 -0.251911 0.586181 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8403754 2.0562430 2.0107616 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.0936477287 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092937983 A.U. after 9 cycles Convg = 0.9264D-08 -V/T = 2.0023 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 -0.003933046 0.001688643 -0.001818879 2 1 0.001561817 -0.005124014 -0.001878163 3 1 0.002295555 0.004283543 -0.003651643 4 1 0.000913141 0.000933510 0.005703906 5 6 0.010178761 -0.003523773 -0.004077311 6 1 -0.001676638 0.000538627 -0.009118230 7 1 -0.003486504 0.006282265 0.002912808 8 8 -0.016803268 0.014417934 0.024416000 9 1 0.011418047 -0.019750759 -0.012110288 10 1 0.001470738 -0.000287812 -0.005994046 11 8 0.008321750 0.000575614 0.010542631 12 1 -0.010260352 -0.000033778 -0.004926785 ------------------------------------------------------------------- Cartesian Forces: Max 0.024416000 RMS 0.008343306 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003933( 1) 0.001689( 14) -0.001819( 27) 2 H 0.001562( 2) -0.005124( 15) -0.001878( 28) 3 H 0.002296( 3) 0.004284( 16) -0.003652( 29) 4 H 0.000913( 4) 0.000934( 17) 0.005704( 30) 5 C 0.010553( 5) -0.003612( 18) -0.003991( 31) 6 H -0.001677( 6) 0.000539( 19) -0.009118( 32) 7 H -0.003487( 7) 0.006282( 20) 0.002913( 33) 8 O -0.017929( 8) 0.014709( 21) 0.023758( 34) 9 H 0.011702( 9) -0.019700( 22) -0.011918( 35) 10 H 8 -0.000002( 10) 5 0.000531( 23) 9 0.000610( 36) 0 X 10 0.000000( 11) 8 -0.000779( 24) 5 -0.000229( 37) 0 11 O 10 -0.005716( 12) 11 -0.000779( 25) 8 -0.001194( 38) 0 12 H 12 -0.011341( 13) 10 0.001739( 26) 11 -0.000229( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023758335 RMS 0.007760436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 4 The second derivative matrix: rAH dih rAH 0.04298 dih -0.00112 0.00102 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.81969 0.00000 0.00000 -0.00044 -0.00044 3.81925 dih -1.46238 -0.00023 0.00000 -0.05000 -0.05000 -1.51238 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.035357 0.001200 NO Predicted change in Energy=-1.556841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.021062( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -86.653( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.092172 0.829009 -2.567452 11 -1 0 3.126840 -0.148652 -2.360142 12 8 0 3.641171 0.685035 -3.338233 13 1 0 4.537784 0.731856 -3.006385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.121713 4.618942 4.993349 3.955071 3.092782 11 X 3.940726 4.645660 4.652747 3.768784 2.875435 12 O 5.004439 5.540815 5.843094 4.741571 3.997363 13 H 5.513039 6.047679 6.300083 5.401038 4.313766 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.799950 2.970150 2.021062 2.714656 0.000000 11 X 3.619324 2.411743 2.254926 3.151537 1.000000 12 O 4.696665 3.733073 2.978262 3.641781 0.957200 13 H 4.829217 4.005675 3.348995 3.996324 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.784289 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 2.134394 0.519958 -0.166918 2 1 0 2.571329 -0.061044 -0.986210 3 1 0 2.938597 0.775019 0.529053 4 1 0 1.720352 1.441268 -0.581924 5 6 0 1.040448 -0.272698 0.529698 6 1 0 1.449517 -1.197266 0.961606 7 1 0 0.609112 0.307760 1.348403 8 8 0 -0.057740 -0.558555 -0.339168 9 1 0 0.286305 -1.117465 -1.056630 10 1 0 -1.963254 0.077857 -0.118521 11 8 0 -2.865729 0.379269 -0.014020 12 1 0 -3.273255 -0.275398 0.553048 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8585645 2.0561203 2.0101677 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.0914709508 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092948228 A.U. after 9 cycles Convg = 0.7936D-08 -V/T = 2.0023 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 -0.003931246 0.001701558 -0.001821887 2 1 0.001555909 -0.005121570 -0.001876491 3 1 0.002298271 0.004283884 -0.003652721 4 1 0.000912833 0.000931503 0.005704017 5 6 0.010191366 -0.003583354 -0.004069657 6 1 -0.001676931 0.000544754 -0.009119559 7 1 -0.003481944 0.006301668 0.002911502 8 8 -0.016787604 0.014487072 0.024394809 9 1 0.011391786 -0.019763456 -0.012097398 10 1 0.001465181 -0.000396301 -0.005978368 11 8 0.008351765 0.001227670 0.010434316 12 1 -0.010289386 -0.000613429 -0.004828563 ------------------------------------------------------------------- Cartesian Forces: Max 0.024394809 RMS 0.008343609 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003931( 1) 0.001702( 14) -0.001822( 27) 2 H 0.001556( 2) -0.005122( 15) -0.001876( 28) 3 H 0.002298( 3) 0.004284( 16) -0.003653( 29) 4 H 0.000913( 4) 0.000932( 17) 0.005704( 30) 5 C 0.010539( 5) -0.003645( 18) -0.003967( 31) 6 H -0.001677( 6) 0.000545( 19) -0.009120( 32) 7 H -0.003482( 7) 0.006302( 20) 0.002912( 33) 8 O -0.017908( 8) 0.014713( 21) 0.023716( 34) 9 H 0.011692( 9) -0.019710( 22) -0.011894( 35) 10 H 8 -0.000004( 10) 5 0.000424( 23) 9 0.000645( 36) 0 X 10 0.000000( 11) 8 -0.000747( 24) 5 -0.000181( 37) 0 11 O 10 -0.005718( 12) 11 -0.000747( 25) 8 -0.001209( 38) 0 12 H 12 -0.011342( 13) 10 0.001724( 26) 11 -0.000181( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023715864 RMS 0.007755117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 4 The second derivative matrix: rAH dih rAH 0.04296 dih -0.00129 0.00103 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.81925 0.00000 0.00000 -0.00102 -0.00102 3.81823 dih -1.51238 -0.00018 0.00000 -0.05000 -0.05000 -1.56238 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.035363 0.001200 NO Predicted change in Energy=-7.739796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.020520( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -89.518( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.091861 0.829090 -2.567015 11 -1 0 3.126529 -0.148571 -2.359706 12 8 0 3.640860 0.685116 -3.337797 13 1 0 4.537135 0.777431 -3.014687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.121222 4.618424 4.992878 3.954647 3.092279 11 X 3.940213 4.645145 4.652242 3.768339 2.874893 12 O 5.003931 5.540290 5.842603 4.741108 3.996844 13 H 5.523224 6.050391 6.315645 5.411664 4.325567 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.799451 2.969750 2.020520 2.714137 0.000000 11 X 3.618800 2.411250 2.254440 3.151090 1.000000 12 O 4.696151 3.732616 2.977720 3.641252 0.957200 13 H 4.839607 4.028280 3.348474 3.986744 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.810052 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 2.134801 0.519279 -0.167488 2 1 0 2.570551 -0.061429 -0.987618 3 1 0 2.939842 0.773265 0.527908 4 1 0 1.721015 1.441185 -0.581427 5 6 0 1.040956 -0.273116 0.529584 6 1 0 1.449783 -1.198289 0.960426 7 1 0 0.610805 0.307044 1.349121 8 8 0 -0.058254 -0.557564 -0.338451 9 1 0 0.284718 -1.116190 -1.056648 10 1 0 -1.962599 0.079855 -0.115594 11 8 0 -2.864762 0.381826 -0.010018 12 1 0 -3.284534 -0.296518 0.519012 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8768107 2.0562545 2.0098336 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.0924766722 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092956033 A.U. after 9 cycles Convg = 0.7294D-08 -V/T = 2.0023 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 -0.003929454 0.001714445 -0.001825261 2 1 0.001550063 -0.005119207 -0.001874829 3 1 0.002301079 0.004284302 -0.003653807 4 1 0.000912262 0.000929512 0.005704056 5 6 0.010203832 -0.003642816 -0.004060148 6 1 -0.001676913 0.000550697 -0.009121893 7 1 -0.003477184 0.006320724 0.002910688 8 8 -0.016778243 0.014557568 0.024377298 9 1 0.011365931 -0.019776036 -0.012083842 10 1 0.001464798 -0.000504509 -0.005960956 11 8 0.008356854 0.001876614 0.010303331 12 1 -0.010293026 -0.001191294 -0.004714637 ------------------------------------------------------------------- Cartesian Forces: Max 0.024377298 RMS 0.008344666 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003929( 1) 0.001714( 14) -0.001825( 27) 2 H 0.001550( 2) -0.005119( 15) -0.001875( 28) 3 H 0.002301( 3) 0.004284( 16) -0.003654( 29) 4 H 0.000912( 4) 0.000930( 17) 0.005704( 30) 5 C 0.010525( 5) -0.003678( 18) -0.003942( 31) 6 H -0.001677( 6) 0.000551( 19) -0.009122( 32) 7 H -0.003477( 7) 0.006321( 20) 0.002911( 33) 8 O -0.017887( 8) 0.014717( 21) 0.023673( 34) 9 H 0.011682( 9) -0.019719( 22) -0.011869( 35) 10 H 8 0.000002( 10) 5 0.000318( 23) 9 0.000679( 36) 0 X 10 0.000000( 11) 8 -0.000714( 24) 5 -0.000131( 37) 0 11 O 10 -0.005714( 12) 11 -0.000714( 25) 8 -0.001220( 38) 0 12 H 12 -0.011344( 13) 10 0.001712( 26) 11 -0.000131( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023672729 RMS 0.007749703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 4 The second derivative matrix: rAH dih rAH 0.04293 dih -0.00158 0.00106 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.81823 0.00000 0.00000 0.00084 0.00084 3.81907 dih -1.56238 -0.00013 0.00000 -0.05000 -0.05000 -1.61238 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.035360 0.001200 NO Predicted change in Energy=-2.551485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.020965( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -92.382( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.092117 0.829023 -2.567374 11 -1 0 3.126784 -0.148638 -2.360064 12 8 0 3.641115 0.685049 -3.338155 13 1 0 4.535156 0.822537 -3.025075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.121625 4.618849 4.993264 3.954995 3.092692 11 X 3.940635 4.645568 4.652657 3.768705 2.875338 12 O 5.004348 5.540721 5.843006 4.741489 3.997270 13 H 5.533749 6.053517 6.331577 5.422140 4.338267 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.799861 2.970078 2.020965 2.714563 0.000000 11 X 3.619230 2.411655 2.254839 3.151457 1.000000 12 O 4.696573 3.732991 2.978165 3.641687 0.957200 13 H 4.851367 4.051625 3.348901 3.978080 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.835464 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 2.135378 0.518559 -0.168706 2 1 0 2.570013 -0.062777 -0.988983 3 1 0 2.941230 0.772416 0.525798 4 1 0 1.721715 1.440505 -0.582679 5 6 0 1.041757 -0.272893 0.529786 6 1 0 1.450476 -1.198095 0.960669 7 1 0 0.612720 0.307893 1.349465 8 8 0 -0.058446 -0.557126 -0.337060 9 1 0 0.283521 -1.116280 -1.055324 10 1 0 -1.962636 0.081613 -0.112623 11 8 0 -2.864528 0.384142 -0.006322 12 1 0 -3.296062 -0.315393 0.484249 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8924089 2.0556152 2.0087498 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.0838085501 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092961366 A.U. after 9 cycles Convg = 0.7013D-08 -V/T = 2.0023 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 -0.003927515 0.001726116 -0.001827777 2 1 0.001544350 -0.005116827 -0.001873240 3 1 0.002303282 0.004284596 -0.003654814 4 1 0.000911391 0.000927629 0.005703873 5 6 0.010217695 -0.003694277 -0.004053046 6 1 -0.001677059 0.000555461 -0.009123863 7 1 -0.003472502 0.006338555 0.002910970 8 8 -0.016761947 0.014623173 0.024343466 9 1 0.011339923 -0.019790412 -0.012067400 10 1 0.001467620 -0.000612204 -0.005935982 11 8 0.008325699 0.002523471 0.010161300 12 1 -0.010270937 -0.001765282 -0.004583487 ------------------------------------------------------------------- Cartesian Forces: Max 0.024343466 RMS 0.008343690 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003928( 1) 0.001726( 14) -0.001828( 27) 2 H 0.001544( 2) -0.005117( 15) -0.001873( 28) 3 H 0.002303( 3) 0.004285( 16) -0.003655( 29) 4 H 0.000911( 4) 0.000928( 17) 0.005704( 30) 5 C 0.010512( 5) -0.003704( 18) -0.003921( 31) 6 H -0.001677( 6) 0.000555( 19) -0.009124( 32) 7 H -0.003473( 7) 0.006339( 20) 0.002911( 33) 8 O -0.017864( 8) 0.014719( 21) 0.023629( 34) 9 H 0.011671( 9) -0.019731( 22) -0.011843( 35) 10 H 8 -0.000007( 10) 5 0.000214( 23) 9 0.000710( 36) 0 X 10 0.000000( 11) 8 -0.000678( 24) 5 -0.000082( 37) 0 11 O 10 -0.005721( 12) 11 -0.000678( 25) 8 -0.001226( 38) 0 12 H 12 -0.011346( 13) 10 0.001701( 26) 11 -0.000082( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023628524 RMS 0.007744230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 13 4 The second derivative matrix: rAH dih rAH 0.04247 dih -0.00323 0.00123 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.81907 -0.00001 0.00000 -0.00456 -0.00456 3.81451 dih -1.61238 -0.00008 0.00000 -0.05000 -0.05000 -1.66238 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.035502 0.001200 NO Predicted change in Energy=-5.005923D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.018551( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -95.247( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.090732 0.829387 -2.565430 11 -1 0 3.125400 -0.148274 -2.358120 12 8 0 3.639730 0.685413 -3.336211 13 1 0 4.529647 0.867639 -3.034425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.119441 4.616542 4.991170 3.953107 3.090451 11 X 3.938350 4.643275 4.650409 3.766723 2.872927 12 O 5.002087 5.538381 5.840821 4.739426 3.994958 13 H 5.541169 6.053487 6.344487 5.429404 4.348230 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.797636 2.968297 2.018551 2.712251 0.000000 11 X 3.616895 2.409460 2.252675 3.149466 1.000000 12 O 4.694281 3.730955 2.975751 3.639329 0.957200 13 H 4.860741 4.072442 3.346581 3.966680 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.860478 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 2.135287 0.517480 -0.170323 2 1 0 2.568584 -0.065014 -0.990486 3 1 0 2.942083 0.771396 0.523061 4 1 0 1.721900 1.439336 -0.584770 5 6 0 1.041798 -0.272420 0.530133 6 1 0 1.450256 -1.197512 0.961498 7 1 0 0.614098 0.309518 1.349693 8 8 0 -0.059559 -0.556654 -0.335247 9 1 0 0.281198 -1.116791 -1.053320 10 1 0 -1.960732 0.083035 -0.109670 11 8 0 -2.862271 0.386376 -0.002702 12 1 0 -3.305259 -0.332101 0.448724 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9131523 2.0572513 2.0099232 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.1036155231 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092964167 A.U. after 9 cycles Convg = 0.6988D-08 -V/T = 2.0023 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 -0.003925907 0.001739945 -0.001833068 2 1 0.001538623 -0.005114720 -0.001871510 3 1 0.002306917 0.004285363 -0.003655995 4 1 0.000910410 0.000925564 0.005703930 5 6 0.010228152 -0.003760784 -0.004035896 6 1 -0.001675976 0.000562058 -0.009129469 7 1 -0.003467261 0.006357590 0.002910461 8 8 -0.016778316 0.014701822 0.024352904 9 1 0.011315903 -0.019800775 -0.012054543 10 1 0.001479599 -0.000719225 -0.005920914 11 8 0.008291883 0.003158176 0.009974957 12 1 -0.010224027 -0.002335015 -0.004440858 ------------------------------------------------------------------- Cartesian Forces: Max 0.024352904 RMS 0.008348957 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003926( 1) 0.001740( 14) -0.001833( 27) 2 H 0.001539( 2) -0.005115( 15) -0.001872( 28) 3 H 0.002307( 3) 0.004285( 16) -0.003656( 29) 4 H 0.000910( 4) 0.000926( 17) 0.005704( 30) 5 C 0.010495( 5) -0.003745( 18) -0.003889( 31) 6 H -0.001676( 6) 0.000562( 19) -0.009129( 32) 7 H -0.003467( 7) 0.006358( 20) 0.002910( 33) 8 O -0.017843( 8) 0.014728( 21) 0.023585( 34) 9 H 0.011661( 9) -0.019739( 22) -0.011820( 35) 10 H 8 0.000036( 10) 5 0.000108( 23) 9 0.000742( 36) 0 X 10 0.000000( 11) 8 -0.000645( 24) 5 -0.000033( 37) 0 11 O 10 -0.005688( 12) 11 -0.000645( 25) 8 -0.001227( 38) 0 12 H 12 -0.011350( 13) 10 0.001698( 26) 11 -0.000033( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023584785 RMS 0.007738629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 4 14 The second derivative matrix: rAH dih rAH 0.04152 dih 0.00061 0.00058 Eigenvalues --- 0.00057 0.04153 RFO step: Lambda= 0.00000000D+00 EMin= 5.72116870D-04 Quartic linear search produced a step of 2.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.81451 0.00004 0.00256 0.00021 0.00277 3.81728 dih -1.66238 -0.00003 -0.01933 0.00210 -0.01723 -1.67960 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.017229 0.001800 NO RMS Displacement 0.012340 0.001200 NO Predicted change in Energy=-4.465408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.020018( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -96.234( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.091574 0.829166 -2.566611 11 -1 0 3.126241 -0.148495 -2.359302 12 8 0 3.640572 0.685192 -3.337393 13 1 0 4.528630 0.882713 -3.039787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.120768 4.617944 4.992443 3.954254 3.091813 11 X 3.939738 4.644669 4.651775 3.767927 2.874392 12 O 5.003461 5.539803 5.842149 4.740679 3.996363 13 H 5.545635 6.055488 6.350810 5.433500 4.353794 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.798988 2.969379 2.020018 2.713656 0.000000 11 X 3.618314 2.410794 2.253990 3.150676 1.000000 12 O 4.695674 3.732192 2.977218 3.640762 0.957200 13 H 4.866275 4.081485 3.347991 3.964955 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.868996 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 2.135745 0.517286 -0.171106 2 1 0 2.568758 -0.065948 -0.990893 3 1 0 2.942771 0.771777 0.521799 4 1 0 1.722267 1.438795 -0.586233 5 6 0 1.042444 -0.271950 0.530390 6 1 0 1.450999 -1.196680 0.962440 7 1 0 0.615028 0.310727 1.349573 8 8 0 -0.059198 -0.556899 -0.334391 9 1 0 0.281308 -1.117682 -1.052079 10 1 0 -1.961655 0.083535 -0.108613 11 8 0 -2.863148 0.387009 -0.001626 12 1 0 -3.309844 -0.337417 0.436438 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9154191 2.0559935 2.0085398 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.0876709882 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092964650 A.U. after 8 cycles Convg = 0.8120D-08 -V/T = 2.0023 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 -0.003925063 0.001742571 -0.001832722 2 1 0.001536787 -0.005113842 -0.001871042 3 1 0.002306920 0.004285278 -0.003656248 4 1 0.000909921 0.000925033 0.005703648 5 6 0.010234544 -0.003769298 -0.004037308 6 1 -0.001676395 0.000562445 -0.009129150 7 1 -0.003465874 0.006362486 0.002911512 8 8 -0.016761005 0.014717886 0.024320247 9 1 0.011306631 -0.019807839 -0.012045952 10 1 0.001481228 -0.000755724 -0.005904562 11 8 0.008253795 0.003379828 0.009926618 12 1 -0.010201490 -0.002528825 -0.004385040 ------------------------------------------------------------------- Cartesian Forces: Max 0.024320247 RMS 0.008345828 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003925( 1) 0.001743( 14) -0.001833( 27) 2 H 0.001537( 2) -0.005114( 15) -0.001871( 28) 3 H 0.002307( 3) 0.004285( 16) -0.003656( 29) 4 H 0.000910( 4) 0.000925( 17) 0.005704( 30) 5 C 0.010492( 5) -0.003745( 18) -0.003886( 31) 6 H -0.001676( 6) 0.000562( 19) -0.009129( 32) 7 H -0.003466( 7) 0.006362( 20) 0.002912( 33) 8 O -0.017834( 8) 0.014726( 21) 0.023569( 34) 9 H 0.011656( 9) -0.019745( 22) -0.011809( 35) 10 H 8 0.000010( 10) 5 0.000074( 23) 9 0.000751( 36) 0 X 10 0.000000( 11) 8 -0.000631( 24) 5 -0.000016( 37) 0 11 O 10 -0.005707( 12) 11 -0.000631( 25) 8 -0.001228( 38) 0 12 H 12 -0.011350( 13) 10 0.001693( 26) 11 -0.000016( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023568814 RMS 0.007736740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 DE= -4.83D-07 DEPred=-4.47D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.75D-02 DXMaxT set to 2.12D-01 The second derivative matrix: rAH dih rAH 0.04080 dih 0.00280 0.00106 Eigenvalues --- 0.00086 0.04100 RFO step: Lambda= 0.00000000D+00 EMin= 8.62880372D-04 Quartic linear search produced a step of 0.84710. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.81728 0.00001 0.00235 -0.00020 0.00215 3.81943 dih -1.67960 -0.00002 -0.01459 -0.00122 -0.01582 -1.69542 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.015816 0.001800 NO RMS Displacement 0.011286 0.001200 NO Predicted change in Energy=-1.420347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.021156( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -97.140( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.092226 0.828995 -2.567528 11 -1 0 3.126894 -0.148666 -2.360218 12 8 0 3.641225 0.685021 -3.338309 13 1 0 4.527382 0.896522 -3.044669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.121798 4.619032 4.993431 3.955145 3.092870 11 X 3.940816 4.645750 4.652835 3.768862 2.875529 12 O 5.004527 5.540907 5.843180 4.741652 3.997453 13 H 5.549487 6.057078 6.356372 5.436992 4.358695 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.800037 2.970220 2.021156 2.714747 0.000000 11 X 3.619415 2.411829 2.255011 3.151615 1.000000 12 O 4.696755 3.733153 2.978356 3.641873 0.957200 13 H 4.871188 4.089587 3.349085 3.963176 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.876768 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 2.136115 0.517080 -0.171862 2 1 0 2.568852 -0.066882 -0.991277 3 1 0 2.943362 0.772124 0.520583 4 1 0 1.722562 1.438254 -0.587658 5 6 0 1.042982 -0.271493 0.530640 6 1 0 1.451617 -1.195873 0.963363 7 1 0 0.615842 0.311911 1.349449 8 8 0 -0.058934 -0.557126 -0.333566 9 1 0 0.281327 -1.118545 -1.050873 10 1 0 -1.962361 0.083964 -0.107643 11 8 0 -2.863806 0.387579 -0.000648 12 1 0 -3.313863 -0.342093 0.425098 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9178419 2.0550057 2.0074366 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.0751255299 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.092964781 A.U. after 8 cycles Convg = 0.7583D-08 -V/T = 2.0023 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 -0.003924311 0.001745105 -0.001832616 2 1 0.001535102 -0.005113050 -0.001870602 3 1 0.002307025 0.004285240 -0.003656491 4 1 0.000909462 0.000924530 0.005703409 5 6 0.010240155 -0.003778141 -0.004037863 6 1 -0.001676684 0.000562932 -0.009129137 7 1 -0.003464572 0.006367049 0.002912436 8 8 -0.016747700 0.014733524 0.024293520 9 1 0.011298319 -0.019814006 -0.012038290 10 1 0.001483573 -0.000789072 -0.005890262 11 8 0.008217846 0.003581849 0.009878462 12 1 -0.010178215 -0.002705961 -0.004332565 ------------------------------------------------------------------- Cartesian Forces: Max 0.024293520 RMS 0.008343431 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003924( 1) 0.001745( 14) -0.001833( 27) 2 H 0.001535( 2) -0.005113( 15) -0.001871( 28) 3 H 0.002307( 3) 0.004285( 16) -0.003656( 29) 4 H 0.000909( 4) 0.000925( 17) 0.005703( 30) 5 C 0.010488( 5) -0.003746( 18) -0.003883( 31) 6 H -0.001677( 6) 0.000563( 19) -0.009129( 32) 7 H -0.003465( 7) 0.006367( 20) 0.002912( 33) 8 O -0.017826( 8) 0.014725( 21) 0.023554( 34) 9 H 0.011652( 9) -0.019751( 22) -0.011798( 35) 10 H 8 -0.000009( 10) 5 0.000042( 23) 9 0.000759( 36) 0 X 10 0.000000( 11) 8 -0.000618( 24) 5 -0.000001( 37) 0 11 O 10 -0.005722( 12) 11 -0.000618( 25) 8 -0.001228( 38) 0 12 H 12 -0.011350( 13) 10 0.001689( 26) 11 -0.000001( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023554199 RMS 0.007734998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 DE= -1.32D-07 DEPred=-1.42D-07 R= 9.26D-01 Trust test= 9.26D-01 RLast= 1.60D-02 DXMaxT set to 2.12D-01 The second derivative matrix: rAH dih rAH 0.04060 dih 0.00352 0.00134 Eigenvalues --- 0.00103 0.04091 RFO step: Lambda= 0.00000000D+00 EMin= 1.02732517D-03 Quartic linear search produced a step of -0.03538. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.81943 -0.00001 -0.00008 -0.00017 -0.00025 3.81918 dih -1.69542 0.00000 0.00056 -0.00041 0.00015 -1.69527 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.060473D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rAH 2.0212 -DE/DX = 0.0 ! ! dih -97.1404 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 10 H 8 2.021156( 9) 5 126.520( 20) 9 180.000( 30) 0 11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0 12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0 13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -97.140( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 1 0 3.092226 0.828995 -2.567528 11 -1 0 3.126894 -0.148666 -2.360218 12 8 0 3.641225 0.685021 -3.338309 13 1 0 4.527382 0.896522 -3.044669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 H 4.121798 4.619032 4.993431 3.955145 3.092870 11 X 3.940816 4.645750 4.652835 3.768862 2.875529 12 O 5.004527 5.540907 5.843180 4.741652 3.997453 13 H 5.549487 6.057078 6.356372 5.436992 4.358695 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 H 3.800037 2.970220 2.021156 2.714747 0.000000 11 X 3.619415 2.411829 2.255011 3.151615 1.000000 12 O 4.696755 3.733153 2.978356 3.641873 0.957200 13 H 4.871188 4.089587 3.349085 3.963176 1.513901 11 12 13 11 X 0.000000 12 O 1.384280 0.000000 13 H 1.876768 0.957200 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 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 2.136115 0.517080 -0.171862 2 1 0 2.568852 -0.066882 -0.991277 3 1 0 2.943362 0.772124 0.520583 4 1 0 1.722562 1.438254 -0.587658 5 6 0 1.042982 -0.271493 0.530640 6 1 0 1.451617 -1.195873 0.963363 7 1 0 0.615842 0.311911 1.349449 8 8 0 -0.058934 -0.557126 -0.333566 9 1 0 0.281327 -1.118545 -1.050873 10 1 0 -1.962361 0.083964 -0.107643 11 8 0 -2.863806 0.387579 -0.000648 12 1 0 -3.313863 -0.342093 0.425098 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9178419 2.0550057 2.0074366 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58241 -20.52239 -11.28972 -11.22923 -1.37171 Alpha occ. eigenvalues -- -1.30659 -1.02350 -0.85824 -0.70500 -0.67384 Alpha occ. eigenvalues -- -0.63318 -0.61802 -0.55911 -0.54274 -0.52978 Alpha occ. eigenvalues -- -0.49406 -0.46371 -0.45867 Alpha virt. eigenvalues -- 0.20052 0.25340 0.26206 0.28663 0.29592 Alpha virt. eigenvalues -- 0.30828 0.33086 0.37678 0.40864 0.44036 Alpha virt. eigenvalues -- 0.71521 0.74161 0.77733 0.79593 0.88852 Alpha virt. eigenvalues -- 0.90767 1.05123 1.06564 1.13255 1.13722 Alpha virt. eigenvalues -- 1.16276 1.16547 1.17861 1.19325 1.20344 Alpha virt. eigenvalues -- 1.20824 1.22723 1.28323 1.33212 1.42079 Alpha virt. eigenvalues -- 1.43634 1.59341 1.66875 1.71737 1.80027 Alpha virt. eigenvalues -- 1.93951 2.02820 2.05589 2.06689 2.09111 Alpha virt. eigenvalues -- 2.10037 2.21015 2.26194 2.39699 2.45538 Alpha virt. eigenvalues -- 2.52663 2.60965 2.68341 2.71483 2.73414 Alpha virt. eigenvalues -- 2.83176 2.97334 3.00871 3.16749 4.07621 Alpha virt. eigenvalues -- 4.27879 4.59682 4.81272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.157709 0.385842 0.376963 0.388290 0.342313 -0.053185 2 H 0.385842 0.550456 -0.025780 -0.028149 -0.036908 -0.004246 3 H 0.376963 -0.025780 0.533103 -0.022309 -0.032205 0.000937 4 H 0.388290 -0.028149 -0.022309 0.509709 -0.035251 0.004492 5 C 0.342313 -0.036908 -0.032205 -0.035251 4.778522 0.399177 6 H -0.053185 -0.004246 0.000937 0.004492 0.399177 0.579682 7 H -0.042695 0.004088 -0.000948 -0.004193 0.407496 -0.036173 8 O -0.049212 -0.000801 0.002997 0.001707 0.201544 -0.035390 9 H -0.003386 0.003514 -0.000052 -0.000396 -0.025384 -0.004467 10 H 0.000141 -0.000006 -0.000003 0.000030 -0.001108 0.000146 11 O -0.000009 0.000000 0.000000 -0.000002 0.000164 -0.000010 12 H 0.000001 0.000000 0.000000 0.000000 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.042695 -0.049212 -0.003386 0.000141 -0.000009 0.000001 2 H 0.004088 -0.000801 0.003514 -0.000006 0.000000 0.000000 3 H -0.000948 0.002997 -0.000052 -0.000003 0.000000 0.000000 4 H -0.004193 0.001707 -0.000396 0.000030 -0.000002 0.000000 5 C 0.407496 0.201544 -0.025384 -0.001108 0.000164 -0.000001 6 H -0.036173 -0.035390 -0.004467 0.000146 -0.000010 0.000000 7 H 0.523624 -0.037303 0.005543 -0.000613 0.000366 -0.000004 8 O -0.037303 8.402043 0.256057 0.021195 -0.006525 0.000340 9 H 0.005543 0.256057 0.326471 -0.000748 0.000301 -0.000011 10 H -0.000613 0.021195 -0.000748 0.257256 0.258154 -0.017342 11 O 0.000366 -0.006525 0.000301 0.258154 8.404561 0.264404 12 H -0.000004 0.000340 -0.000011 -0.017342 0.264404 0.334089 Mulliken atomic charges: 1 1 C -0.502773 2 H 0.151989 3 H 0.167296 4 H 0.186072 5 C 0.001641 6 H 0.149037 7 H 0.180812 8 O -0.756652 9 H 0.442558 10 H 0.482899 11 O -0.921404 12 H 0.418525 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002584 5 C 0.331489 8 O -0.314094 11 O -0.019980 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 612.6668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3494 Y= -2.5002 Z= 0.3642 Tot= 4.1955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0179 YY= -25.5910 ZZ= -24.5474 XY= 5.1926 XZ= -2.4849 YZ= 1.3624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2992 YY= 1.1277 ZZ= 2.1714 XY= 5.1926 XZ= -2.4849 YZ= 1.3624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5601 YYY= -4.7259 ZZZ= -2.7441 XYY= -1.3618 XXY= -20.6689 XXZ= 9.8272 XZZ= -2.8909 YZZ= -3.4318 YYZ= -2.9383 XYZ= 2.3133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.2843 YYYY= -68.9187 ZZZZ= -56.6174 XXXY= 58.7240 XXXZ= -30.0125 YYYX= -1.5830 YYYZ= 3.4016 ZZZX= -2.2214 ZZZY= 5.3554 XXYY= -119.3431 XXZZ= -111.2620 YYZZ= -18.5892 XXYZ= -2.0490 YYXZ= -1.0195 ZZXY= -0.7267 N-N= 1.270751255299D+02 E-N=-7.961707202753D+02 KE= 2.295583308339D+02 1\1\GINC-COMPUTE-3-12\FOpt\RHF\6-31G(d)\C2H8O2\CMAYNE2\31-Aug-2015\1\\ # HF/6-31G* Opt=(Z-matrix,MaxCycles=100) Geom=PrintInputOrient\\ simtype="Geometry optimization" ETOH-ACC-O2\\0,1\C,0,-0.0 289999992,0.0040000002,-0.0049999999\H,0,-0.4970000088,0.9330000281,0. 3379999995\H,0,-0.3470000029,-0.7990000248,0.6660000086\H,0,-0.3919999 897,-0.2119999975,-1.0119999647\C,0,1.4850000143,0.1379999965,-0.01700 00009\H,0,1.8619999886,0.3440000117,0.9950000048\H,0,1.949000001,-0.79 10000086,-0.3560000062\O,0,1.9329999685,1.1330000162,-0.9399999976\H,0 ,1.574000001,1.9839999676,-0.6359999776\H,8,rAH,5,126.52,9,180.,0\X,10 ,1.,8,90.,5,0.,0\O,10,0.9572,11,90.,8,180.,0\H,12,0.9572,10,104.52,11, dih,0\\rAH=2.02115622\dih=-97.14041465\\Version=AM64L-G09RevA.01\State =1-A\HF=-230.0929648\RMSD=7.583e-09\RMSF=8.343e-03\Dipole=-0.3893776,0 .3300397,1.5697341\Quadrupole=2.8587138,2.5022217,-5.3609355,0.5283489 ,1.4628101,0.0205584\PG=C01 [X(C2H8O2)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 1 minutes 1.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 31 15:09:41 2015.