Entering Gaussian System, Link 0=g09 Input=ETOH-DON-H13.com Output=ETOH-DON-H13.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107758/Gau-12063.inp -scrdir=/scratch/cmayne2/107758/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12070. 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-DON-H13.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-DON-H13 --------------------------------------------------------------- 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 x H4 1. C1 90. C5 dih 0 Ow H4 rAH x 90. C1 180. 0 H1w Ow 0.9572 H4 127.74 x 0. 0 H2w Ow 0.9572 H4 127.74 x 180. 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 X 4 1.000000( 9) 1 90.000( 20) 5 0.000( 30) 0 11 10 O 4 2.000000( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 0.547004 -0.190024 -1.355203 11 8 0 -1.056832 -0.607603 -2.856315 12 1 0 -0.540810 -0.706857 -3.656378 13 1 0 -1.962369 -0.740126 -3.136803 --------------------------------------------------------------------- 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 X 1.480700 2.284308 2.292456 1.000000 1.666800 11 O 3.092005 3.590336 3.598221 2.000000 3.883110 12 H 3.754973 4.318113 4.327702 2.694394 4.250030 13 H 3.754973 4.125640 4.132093 2.694394 4.731662 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 X 2.745514 1.823505 1.960554 2.509652 0.000000 11 O 4.925216 3.914107 3.954878 4.309000 2.236068 12 H 5.339767 4.135060 4.108955 4.564626 2.597279 13 H 5.733491 4.799402 4.848550 5.116715 3.126286 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.283970 1.100887 -0.227099 2 1 0 0.487681 1.252093 -1.292628 3 1 0 0.250269 2.084245 0.250442 4 1 0 -0.694464 0.626106 -0.128487 5 6 0 1.352320 0.223496 0.404653 6 1 0 2.340386 0.698322 0.321147 7 1 0 1.148506 0.077443 1.467849 8 8 0 1.370766 -1.092643 -0.152209 9 1 0 1.598245 -0.999374 -1.092981 10 8 0 -2.486459 -0.243453 0.052119 11 1 0 -2.691625 -1.082523 0.464553 12 1 0 -3.331192 0.086156 -0.254501 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6159813 2.6719077 2.2495169 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 128.0040350973 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) = -230.081660980 A.U. after 12 cycles Convg = 0.8664D-08 -V/T = 2.0022 ********************************************************************** 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 -- -20.56855 -20.54322 -11.25817 -11.18847 -1.35109 Alpha occ. eigenvalues -- -1.33298 -0.98871 -0.82448 -0.71518 -0.66606 Alpha occ. eigenvalues -- -0.60004 -0.59750 -0.58036 -0.50893 -0.50637 Alpha occ. eigenvalues -- -0.49920 -0.45806 -0.42057 Alpha virt. eigenvalues -- 0.20384 0.23616 0.29286 0.29967 0.31321 Alpha virt. eigenvalues -- 0.32905 0.34494 0.41367 0.42901 0.45781 Alpha virt. eigenvalues -- 0.74601 0.77352 0.80903 0.82725 0.91055 Alpha virt. eigenvalues -- 0.93470 1.02536 1.08525 1.14190 1.15157 Alpha virt. eigenvalues -- 1.16672 1.17490 1.19957 1.21036 1.22042 Alpha virt. eigenvalues -- 1.26736 1.28172 1.31792 1.37648 1.42651 Alpha virt. eigenvalues -- 1.43830 1.56875 1.67680 1.74415 1.80293 Alpha virt. eigenvalues -- 1.85262 2.02455 2.05300 2.06130 2.11766 Alpha virt. eigenvalues -- 2.19847 2.24232 2.29742 2.43303 2.49220 Alpha virt. eigenvalues -- 2.56311 2.61440 2.65200 2.72124 2.76783 Alpha virt. eigenvalues -- 2.86649 2.93834 3.00979 3.19915 4.08534 Alpha virt. eigenvalues -- 4.15759 4.65604 4.86812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226884 0.381276 0.370076 0.385678 0.344881 -0.055010 2 H 0.381276 0.578134 -0.028488 -0.025797 -0.037754 -0.004605 3 H 0.370076 -0.028488 0.566794 -0.019924 -0.033312 0.000985 4 H 0.385678 -0.025797 -0.019924 0.421771 -0.032132 0.004448 5 C 0.344881 -0.037754 -0.033312 -0.032132 4.753468 0.396916 6 H -0.055010 -0.004605 0.000985 0.004448 0.396916 0.607979 7 H -0.043893 0.004422 -0.000949 -0.004558 0.407347 -0.039435 8 O -0.050732 -0.000857 0.003207 0.002366 0.216340 -0.037105 9 H -0.003509 0.003686 -0.000054 -0.000544 -0.027554 -0.004790 10 O -0.014108 0.000318 0.000233 -0.001177 0.000625 -0.000007 11 H 0.000672 -0.000015 -0.000012 0.000674 -0.000053 0.000001 12 H 0.000739 -0.000026 -0.000021 0.000564 -0.000020 0.000000 7 8 9 10 11 12 1 C -0.043893 -0.050732 -0.003509 -0.014108 0.000672 0.000739 2 H 0.004422 -0.000857 0.003686 0.000318 -0.000015 -0.000026 3 H -0.000949 0.003207 -0.000054 0.000233 -0.000012 -0.000021 4 H -0.004558 0.002366 -0.000544 -0.001177 0.000674 0.000564 5 C 0.407347 0.216340 -0.027554 0.000625 -0.000053 -0.000020 6 H -0.039435 -0.037105 -0.004790 -0.000007 0.000001 0.000000 7 H 0.548385 -0.038523 0.005991 0.000101 -0.000010 -0.000002 8 O -0.038523 8.390520 0.255889 -0.000037 0.000036 0.000001 9 H 0.005991 0.255889 0.344102 0.000007 -0.000001 0.000000 10 O 0.000101 -0.000037 0.000007 8.352417 0.263529 0.262547 11 H -0.000010 0.000036 -0.000001 0.263529 0.310264 -0.017096 12 H -0.000002 0.000001 0.000000 0.262547 -0.017096 0.316387 Mulliken atomic charges: 1 1 C -0.542954 2 H 0.129704 3 H 0.141465 4 H 0.268630 5 C 0.011249 6 H 0.130621 7 H 0.161124 8 O -0.741104 9 H 0.426775 10 O -0.864447 11 H 0.442010 12 H 0.436926 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003154 5 C 0.302994 8 O -0.314329 10 O 0.014489 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 541.9751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3358 Y= 0.5086 Z= -0.6642 Tot= 2.4811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6359 YY= -27.5987 ZZ= -24.0058 XY= 4.4922 XZ= -2.2380 YZ= 0.3140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4442 YY= -5.5186 ZZ= -1.9257 XY= 4.4922 XZ= -2.2380 YZ= 0.3140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.4016 YYY= -6.1778 ZZZ= -2.7803 XYY= -11.4941 XXY= -6.7831 XXZ= -5.1409 XZZ= 0.9859 YZZ= -5.1305 YYZ= 0.0931 XYZ= 6.1248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.4285 YYYY= -145.4029 ZZZZ= -48.0865 XXXY= 20.4906 XXXZ= -3.6710 YYYX= 9.4274 YYYZ= 3.3550 ZZZX= -7.4687 ZZZY= 3.0065 XXYY= -87.6523 XXZZ= -75.3938 YYZZ= -30.0982 XXYZ= -4.4822 YYXZ= -6.8329 ZZXY= -3.2116 N-N= 1.280040350973D+02 E-N=-7.985411036812D+02 KE= 2.295855836595D+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 -0.004381980 0.000109861 -0.004538151 2 1 0.001987500 -0.003904416 -0.000191677 3 1 0.002265856 0.003829624 -0.001746009 4 1 0.003555091 0.002706998 0.013156442 5 6 0.008981683 0.001599222 -0.004718391 6 1 -0.000560173 0.000117145 -0.008038011 7 1 -0.003241239 0.005719793 0.002812837 8 8 -0.015460718 0.013271343 0.022673532 9 1 0.010270537 -0.021410730 -0.010484832 10 8 -0.008982535 -0.005412380 -0.022400363 11 1 -0.003151876 0.001853930 0.009246836 12 1 0.008717853 0.001519610 0.004227786 ------------------------------------------------------------------- Cartesian Forces: Max 0.022673532 RMS 0.008985191 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004848( 1) -0.000297( 14) -0.004283( 27) 2 H 0.001988( 2) -0.003904( 15) -0.000192( 28) 3 H 0.002266( 3) 0.003830( 16) -0.001746( 29) 4 H 0.000627( 4) 0.000827( 17) 0.004020( 30) 5 C 0.008959( 5) 0.001848( 18) -0.004764( 31) 6 H -0.000560( 6) 0.000117( 19) -0.008038( 32) 7 H -0.003241( 7) 0.005720( 20) 0.002813( 33) 8 O -0.015461( 8) 0.013271( 21) 0.022674( 34) 9 H 0.010271( 9) -0.021411( 22) -0.010485( 35) X 4 0.000000( 10) 1 -0.001103( 23) 5 -0.000684( 36) 0 10 O 4 0.009770( 11) 10 -0.001103( 24) 1 -0.000061( 37) 0 11 H 11 -0.009620( 12) 4 -0.004478( 25) 10 -0.000636( 38) 0 12 H 11 -0.009697( 13) 4 -0.002658( 26) 10 -0.000048( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022673532 RMS 0.007577370 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=-2.30673178D-03 EMin= 7.86026588D-17 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.77945 0.00977 0.00000 0.17622 0.17622 3.95567 dih 0.00000 -0.00068 0.00000 -0.24279 -0.24279 -0.24279 Item Value Threshold Converged? Maximum Force 0.009770 0.000450 NO RMS Force 0.006925 0.000300 NO Maximum Displacement 0.242788 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.219133D-03 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 X 4 1.000000( 9) 1 90.000( 20) 5 -13.911( 30) 0 11 10 O 4 2.093252( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 0.498272 0.044932 -1.388034 11 8 0 -1.087831 -0.626048 -2.942308 12 1 0 -0.608696 -0.547452 -3.767223 13 1 0 -1.956480 -0.936421 -3.197945 --------------------------------------------------------------------- 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 X 1.480700 2.181381 2.376081 1.000000 1.691753 11 O 3.185257 3.679692 3.687632 2.093252 3.969969 12 H 3.846357 4.365440 4.448058 2.784014 4.349434 13 H 3.846357 4.257666 4.188004 2.784014 4.807970 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 X 2.761892 1.966847 1.855551 2.341523 0.000000 11 O 5.014468 3.992310 4.028512 4.383692 2.319850 12 H 5.438546 4.270546 4.156600 4.580062 2.690137 13 H 5.813867 4.832242 4.950643 5.249448 3.203847 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.325070 1.105851 -0.235160 2 1 0 0.535010 1.247249 -1.300827 3 1 0 0.304716 2.092577 0.236149 4 1 0 -0.660898 0.646757 -0.137313 5 6 0 1.377479 0.216146 0.406056 6 1 0 2.373023 0.675232 0.323351 7 1 0 1.167524 0.079887 1.469357 8 8 0 1.377762 -1.103578 -0.142567 9 1 0 1.610117 -1.019693 -1.083031 10 8 0 -2.550890 -0.233275 0.050248 11 1 0 -2.755333 -1.135043 0.297732 12 1 0 -3.404430 0.175867 -0.092243 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5385525 2.5691286 2.1690037 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 127.1276323605 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) = -230.083204355 A.U. after 12 cycles Convg = 0.4554D-08 -V/T = 2.0022 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 -0.004464855 0.000167739 -0.004685689 2 1 0.001916150 -0.004084359 -0.000433044 3 1 0.002217604 0.003857264 -0.001971631 4 1 0.002794465 0.002237307 0.011038012 5 6 0.009254251 0.001446955 -0.005040411 6 1 -0.000736044 0.000125711 -0.008031951 7 1 -0.003308744 0.005792395 0.002813657 8 8 -0.015663081 0.013252307 0.022721544 9 1 0.010332151 -0.021355415 -0.010445213 10 8 -0.008004985 -0.004754289 -0.019728323 11 1 -0.002896686 0.000154938 0.009708893 12 1 0.008559775 0.003159449 0.004054157 ------------------------------------------------------------------- Cartesian Forces: Max 0.022721544 RMS 0.008722276 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004967( 1) -0.000030( 14) -0.004462( 27) 2 H 0.001916( 2) -0.004084( 15) -0.000433( 28) 3 H 0.002218( 3) 0.003857( 16) -0.001972( 29) 4 H 0.000965( 4) 0.000885( 17) 0.004869( 30) 5 C 0.009244( 5) 0.001557( 18) -0.005060( 31) 6 H -0.000736( 6) 0.000126( 19) -0.008032( 32) 7 H -0.003309( 7) 0.005792( 20) 0.002814( 33) 8 O -0.015663( 8) 0.013252( 21) 0.022722( 34) 9 H 0.010332( 9) -0.021355( 22) -0.010445( 35) X 4 0.000000( 10) 1 -0.001119( 23) 5 -0.000303( 36) 0 10 O 4 0.006564( 11) 10 -0.001119( 24) 1 0.000227( 37) 0 11 H 11 -0.009804( 12) 4 -0.004620( 25) 10 -0.000240( 38) 0 12 H 11 -0.009875( 13) 4 -0.002664( 26) 10 -0.000062( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022721544 RMS 0.007548517 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= -1.54D-03 DEPred=-1.22D-03 R= 1.27D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.27D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: rAH dih rAH 0.03448 dih 0.00554 0.00103 Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. 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 3.95567 0.00656 0.35244 0.00000 0.35244 4.30812 dih -0.24279 -0.00030 -0.48558 0.00000 -0.48558 -0.72836 Item Value Threshold Converged? Maximum Force 0.006564 0.000450 NO RMS Force 0.004647 0.000300 NO Maximum Displacement 0.485576 0.001800 NO RMS Displacement 0.424264 0.001200 NO Predicted change in Energy=-1.145232D-03 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 X 4 1.000000( 9) 1 90.000( 20) 5 -41.732( 30) 0 11 10 O 4 2.279757( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 0.250068 0.456733 -1.386893 11 8 0 -1.149828 -0.662939 -3.114295 12 1 0 -0.858571 -0.272629 -3.938346 13 1 0 -1.830598 -1.285025 -3.370795 --------------------------------------------------------------------- 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 X 1.480700 1.939122 2.479461 1.000000 1.871698 11 O 3.371762 3.858956 3.866998 2.279757 4.144521 12 H 4.029382 4.457736 4.662485 2.963927 4.586708 13 H 4.029382 4.522531 4.328164 2.963927 4.926067 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 X 2.878272 2.346476 1.867970 2.156196 0.000000 11 O 5.193394 4.150581 4.178132 4.535137 2.489436 12 H 5.667419 4.580869 4.331136 4.681374 2.875928 13 H 5.945517 4.859878 5.091197 5.454990 3.361363 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.406656 1.111349 -0.258576 2 1 0 0.628160 1.225802 -1.325136 3 1 0 0.412136 2.107211 0.193534 4 1 0 -0.593101 0.683414 -0.159423 5 6 0 1.427804 0.203718 0.407575 6 1 0 2.437027 0.631657 0.323634 7 1 0 1.206454 0.094355 1.471672 8 8 0 1.392973 -1.125846 -0.115592 9 1 0 1.634304 -1.067100 -1.055702 10 8 0 -2.680275 -0.209978 0.047577 11 1 0 -2.937688 -1.126588 -0.051402 12 1 0 -3.495641 0.247440 0.252950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3911305 2.3738512 2.0214869 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 125.4851782855 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) = -230.084745702 A.U. after 12 cycles Convg = 0.9325D-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 -0.004400140 0.000269838 -0.004509274 2 1 0.001788308 -0.004348633 -0.000783684 3 1 0.002093451 0.003925261 -0.002322711 4 1 0.001853337 0.001651568 0.008399429 5 6 0.009715060 0.001385897 -0.005653526 6 1 -0.001016147 0.000116551 -0.008004815 7 1 -0.003387210 0.005902117 0.002813136 8 8 -0.015968198 0.013183947 0.022971432 9 1 0.010449280 -0.021278830 -0.010370400 10 8 -0.006896505 -0.003995517 -0.016523465 11 1 -0.001268622 -0.002986330 0.009870580 12 1 0.007037384 0.006174131 0.004113296 ------------------------------------------------------------------- Cartesian Forces: Max 0.022971432 RMS 0.008477220 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004730( 1) 0.000569( 14) -0.004455( 27) 2 H 0.001788( 2) -0.004349( 15) -0.000784( 28) 3 H 0.002093( 3) 0.003925( 16) -0.002323( 29) 4 H 0.001042( 4) 0.000689( 17) 0.005779( 30) 5 C 0.009728( 5) 0.001241( 18) -0.005627( 31) 6 H -0.001016( 6) 0.000117( 19) -0.008005( 32) 7 H -0.003387( 7) 0.005902( 20) 0.002813( 33) 8 O -0.015968( 8) 0.013184( 21) 0.022971( 34) 9 H 0.010449( 9) -0.021279( 22) -0.010370( 35) X 4 0.000000( 10) 1 -0.000365( 23) 5 0.000399( 36) 0 10 O 4 0.002877( 11) 10 -0.000365( 24) 1 0.000588( 37) 0 11 H 11 -0.010101( 12) 4 -0.004362( 25) 10 0.000462( 38) 0 12 H 11 -0.010120( 13) 4 -0.002652( 26) 10 -0.000064( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022971432 RMS 0.007575888 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 The second derivative matrix: rAH dih rAH 0.02883 dih 0.00838 0.00393 Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68179. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.30812 0.00288 0.59274 0.00000 0.59274 4.90085 dih -0.72836 0.00040 -0.81664 0.00000 -0.81664 -1.54500 Item Value Threshold Converged? Maximum Force 0.002877 0.000450 NO RMS Force 0.002053 0.000300 NO Maximum Displacement 0.816638 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-9.400678D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -88.522( 30) 0 11 10 O 4 2.593420( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -0.455903 0.768237 -1.199224 11 8 0 -1.254095 -0.724982 -3.403541 12 1 0 -1.497223 -0.098880 -4.085535 13 1 0 -1.400480 -1.582861 -3.802097 --------------------------------------------------------------------- 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 X 1.480700 1.546574 2.438678 1.000000 2.358380 11 O 3.685424 4.161877 4.170067 2.593420 4.440274 12 H 4.337860 4.651117 4.938651 3.268170 5.050024 13 H 4.337860 4.928107 4.657054 3.268170 5.061059 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 X 3.219824 2.987608 2.430454 2.432244 0.000000 11 O 5.495446 4.421728 4.436068 4.795413 2.779537 12 H 6.106747 5.124931 4.814390 5.066566 3.188579 13 H 6.112995 4.870487 5.165229 5.620872 3.632470 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.538537 1.120754 -0.271418 2 1 0 0.773747 1.216417 -1.336894 3 1 0 0.584039 2.119172 0.172726 4 1 0 -0.479865 0.737977 -0.177540 5 6 0 1.513190 0.174780 0.410844 6 1 0 2.540922 0.557273 0.332259 7 1 0 1.278378 0.084174 1.473818 8 8 0 1.424282 -1.156315 -0.101932 9 1 0 1.675795 -1.116111 -1.040347 10 8 0 -2.898485 -0.171085 0.045414 11 1 0 -3.354579 -0.773237 -0.542483 12 1 0 -3.535177 0.020331 0.734047 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1835594 2.0784395 1.8062186 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 123.0237760697 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) = -230.085240130 A.U. after 13 cycles Convg = 0.3805D-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 -0.004205636 0.000321925 -0.003719594 2 1 0.001698212 -0.004569848 -0.001152021 3 1 0.001917794 0.004012108 -0.002754994 4 1 0.001164677 0.001221742 0.006503876 5 6 0.010251675 0.001812602 -0.006454014 6 1 -0.001329729 0.000020936 -0.007956149 7 1 -0.003402238 0.005939947 0.002854451 8 8 -0.016191927 0.012816898 0.023598651 9 1 0.010548454 -0.021208123 -0.010441893 10 8 -0.006169026 -0.003554778 -0.014368631 11 1 0.003483258 -0.005411334 0.008371957 12 1 0.002234485 0.008597925 0.005518360 ------------------------------------------------------------------- Cartesian Forces: Max 0.023598651 RMS 0.008384523 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003995( 1) 0.000811( 14) -0.003900( 27) 2 H 0.001698( 2) -0.004570( 15) -0.001152( 28) 3 H 0.001918( 3) 0.004012( 16) -0.002755( 29) 4 H 0.000491( 4) 0.000497( 17) 0.006182( 30) 5 C 0.010264( 5) 0.001680( 18) -0.006430( 31) 6 H -0.001330( 6) 0.000021( 19) -0.007956( 32) 7 H -0.003402( 7) 0.005940( 20) 0.002854( 33) 8 O -0.016192( 8) 0.012817( 21) 0.023599( 34) 9 H 0.010548( 9) -0.021208( 22) -0.010442( 35) X 4 0.000000( 10) 1 0.000620( 23) 5 0.000365( 36) 0 10 O 4 0.000664( 11) 10 0.000620( 24) 1 -0.000542( 37) 0 11 H 11 -0.010389( 12) 4 -0.003314( 25) 10 0.000660( 38) 0 12 H 11 -0.010345( 13) 4 -0.002745( 26) 10 -0.000295( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023598651 RMS 0.007648789 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 The second derivative matrix: rAH dih rAH 0.02883 dih 0.00838 0.00393 Linear search step of 0.789 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.78154. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.90085 0.00066 0.46325 0.00000 0.46325 5.36410 dih -1.54500 0.00037 -0.63823 0.00000 -0.63823 -2.18324 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.638235 0.001800 NO RMS Displacement 0.557647 0.001200 NO Predicted change in Energy=-1.342482D-03 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 X 4 1.000000( 9) 1 90.000( 20) 5 -125.090( 30) 0 11 10 O 4 2.838559( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.003931 0.577246 -0.960705 11 8 0 -1.335583 -0.773471 -3.629598 12 1 0 -1.993541 -0.291939 -4.131046 13 1 0 -1.067138 -1.486779 -4.208701 --------------------------------------------------------------------- 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 X 1.480700 1.438810 2.229749 1.000000 2.697831 11 O 3.930564 4.399670 4.407960 2.838559 4.673043 12 H 4.579439 4.869547 5.097044 3.507103 5.404671 13 H 4.579439 5.181977 4.975375 3.507103 5.169495 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 X 3.477463 3.310222 2.989123 2.954677 0.000000 11 O 5.732380 4.637374 4.642435 5.003094 3.009555 12 H 6.445616 5.481210 5.256515 5.488406 3.433056 13 H 6.245808 4.942116 5.152522 5.637918 3.848854 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.633839 1.136439 -0.237170 2 1 0 0.875894 1.260934 -1.298125 3 1 0 0.704455 2.117996 0.240043 4 1 0 -0.394897 0.778509 -0.159306 5 6 0 1.579814 0.142311 0.416388 6 1 0 2.617806 0.499198 0.353829 7 1 0 1.338304 0.022942 1.475011 8 8 0 1.457112 -1.168167 -0.140610 9 1 0 1.713448 -1.103732 -1.076366 10 8 0 -3.068995 -0.151894 0.043094 11 1 0 -3.698078 -0.285519 -0.665871 12 1 0 -3.543787 -0.402341 0.835609 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0723240 1.8820826 1.6559520 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 121.3362687628 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) = -230.085325197 A.U. after 13 cycles Convg = 0.3041D-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 -0.004159129 0.000378775 -0.003139173 2 1 0.001689896 -0.004655781 -0.001364415 3 1 0.001870972 0.004022170 -0.002993720 4 1 0.000948970 0.001086941 0.005926930 5 6 0.010504196 0.002052784 -0.006755706 6 1 -0.001483129 -0.000046593 -0.007956203 7 1 -0.003401651 0.005912454 0.002905029 8 8 -0.016291646 0.012527016 0.023834903 9 1 0.010565275 -0.021149628 -0.010573119 10 8 -0.005821043 -0.003408693 -0.013769209 11 1 0.007170788 -0.004136541 0.006544539 12 1 -0.001593499 0.007417097 0.007340144 ------------------------------------------------------------------- Cartesian Forces: Max 0.023834903 RMS 0.008365371 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003824( 1) 0.000541( 14) -0.003295( 27) 2 H 0.001690( 2) -0.004656( 15) -0.001364( 28) 3 H 0.001871( 3) 0.004022( 16) -0.002994( 29) 4 H 0.000376( 4) 0.000734( 17) 0.006209( 30) 5 C 0.010499( 5) 0.002116( 18) -0.006767( 31) 6 H -0.001483( 6) -0.000047( 19) -0.007956( 32) 7 H -0.003402( 7) 0.005912( 20) 0.002905( 33) 8 O -0.016292( 8) 0.012527( 21) 0.023835( 34) 9 H 0.010565( 9) -0.021150( 22) -0.010573( 35) X 4 0.000000( 10) 1 -0.000015( 23) 5 -0.000174( 36) 0 10 O 4 0.000000( 11) 10 -0.000015( 24) 1 -0.000926( 37) 0 11 H 11 -0.010438( 12) 4 -0.002771( 25) 10 0.000332( 38) 0 12 H 11 -0.010415( 13) 4 -0.003045( 26) 10 -0.000507( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023834903 RMS 0.007675826 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 5 The second derivative matrix: rAH dih rAH 0.02883 dih 0.00838 0.00393 Eigenvalues --- 0.00138 0.03139 RFO step: Lambda=-1.99774054D-05 EMin= 1.37594348D-03 Skip linear search -- no minimum in search direction. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.36410 0.00000 0.00000 0.03331 0.03331 5.39741 dih -2.18324 -0.00017 0.00000 -0.11467 -0.11467 -2.29790 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.114666 0.001800 NO RMS Displacement 0.084432 0.001200 NO Predicted change in Energy=-1.013321D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -131.660( 30) 0 11 10 O 4 2.856184( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.082024 0.505548 -0.917175 11 8 0 -1.341442 -0.776957 -3.645851 12 1 0 -2.058512 -0.349697 -4.114349 13 1 0 -1.013885 -1.435994 -4.257904 --------------------------------------------------------------------- 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 X 1.480700 1.449287 2.179117 1.000000 2.744999 11 O 3.948189 4.416798 4.425094 2.856184 4.689827 12 H 4.596822 4.889483 5.097341 3.524315 5.438989 13 H 4.596822 5.196310 5.009524 3.524315 5.167896 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 X 3.514227 3.344108 3.079705 3.052760 0.000000 11 O 5.749442 4.652991 4.657417 5.018156 3.026184 12 H 6.477429 5.511814 5.311031 5.544385 3.450637 13 H 6.247567 4.941615 5.127606 5.613528 3.864543 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.640287 1.138498 -0.230289 2 1 0 0.882623 1.269299 -1.290421 3 1 0 0.712433 2.116910 0.253114 4 1 0 -0.389025 0.781729 -0.154755 5 6 0 1.584622 0.138756 0.417046 6 1 0 2.623188 0.494370 0.356810 7 1 0 1.342839 0.013093 1.474878 8 8 0 1.459869 -1.167984 -0.148221 9 1 0 1.716381 -1.098054 -1.083533 10 8 0 -3.081235 -0.151417 0.042808 11 1 0 -3.737519 -0.198442 -0.652398 12 1 0 -3.529445 -0.487219 0.819066 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0669654 1.8693054 1.6454416 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 121.2225703837 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) = -230.085348755 A.U. after 10 cycles Convg = 0.9499D-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 -0.004164300 0.000384054 -0.003100363 2 1 0.001692554 -0.004659326 -0.001380070 3 1 0.001873139 0.004019866 -0.003009633 4 1 0.000938628 0.001080664 0.005900199 5 6 0.010515036 0.002061660 -0.006762009 6 1 -0.001491382 -0.000050887 -0.007958935 7 1 -0.003402039 0.005907239 0.002910479 8 8 -0.016293485 0.012505892 0.023836025 9 1 0.010562261 -0.021144178 -0.010588177 10 8 -0.005789200 -0.003398772 -0.013747312 11 1 0.007702907 -0.003633267 0.006218055 12 1 -0.002144119 0.006927054 0.007681741 ------------------------------------------------------------------- Cartesian Forces: Max 0.023836025 RMS 0.008363019 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003842( 1) 0.000489( 14) -0.003239( 27) 2 H 0.001693( 2) -0.004659( 15) -0.001380( 28) 3 H 0.001873( 3) 0.004020( 16) -0.003010( 29) 4 H 0.000394( 4) 0.000781( 17) 0.006208( 30) 5 C 0.010507( 5) 0.002151( 18) -0.006778( 31) 6 H -0.001491( 6) -0.000051( 19) -0.007959( 32) 7 H -0.003402( 7) 0.005907( 20) 0.002910( 33) 8 O -0.016293( 8) 0.012506( 21) 0.023836( 34) 9 H 0.010562( 9) -0.021144( 22) -0.010588( 35) X 4 0.000000( 10) 1 -0.000122( 23) 5 -0.000247( 36) 0 10 O 4 -0.000043( 11) 10 -0.000122( 24) 1 -0.000865( 37) 0 11 H 11 -0.010436( 12) 4 -0.002718( 25) 10 0.000278( 38) 0 12 H 11 -0.010415( 13) 4 -0.003126( 26) 10 -0.000525( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023836025 RMS 0.007676112 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 5 6 DE= -2.36D-05 DEPred=-1.01D-05 R= 2.32D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 8.4853D-01 3.5822D-01 Trust test= 2.32D+00 RLast= 1.19D-01 DXMaxT set to 5.05D-01 The second derivative matrix: rAH dih rAH 0.02893 dih 0.00849 0.00197 Eigenvalues --- -0.00048 0.03138 RFO step: Lambda=-5.72047638D-04 EMin=-4.83311223D-04 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -2.25D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.39741 -0.00004 0.00000 0.13991 0.13991 5.53731 dih -2.29790 -0.00025 0.00000 -0.48475 -0.48475 -2.78265 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000177 0.000300 YES Maximum Displacement 0.484752 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-1.751522D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -159.434( 30) 0 11 10 O 4 2.930219( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.302128 0.111678 -0.753349 11 8 0 -1.366052 -0.791601 -3.714123 12 1 0 -2.249731 -0.662482 -4.058613 13 1 0 -0.871888 -1.152498 -4.450185 --------------------------------------------------------------------- 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 X 1.480700 1.585510 1.938080 1.000000 2.882877 11 O 4.022224 4.488787 4.497110 2.930219 4.760397 12 H 4.669863 4.994780 5.095192 3.596658 5.560901 13 H 4.669863 5.236082 5.155174 3.596658 5.183959 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 X 3.622485 3.397432 3.397645 3.433871 0.000000 11 O 5.821147 4.718746 4.720550 5.081605 3.096157 12 H 6.592294 5.599571 5.517675 5.773998 3.524492 13 H 6.274049 4.985022 5.041061 5.510716 3.930629 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.666784 1.144783 -0.212720 2 1 0 0.910833 1.291170 -1.270418 3 1 0 0.744420 2.114828 0.286438 4 1 0 -0.364732 0.793085 -0.143743 5 6 0 1.604493 0.129043 0.419159 6 1 0 2.645241 0.479284 0.365467 7 1 0 1.361030 -0.012172 1.474641 8 8 0 1.472338 -1.167644 -0.167182 9 1 0 1.730085 -1.084216 -1.101047 10 8 0 -3.132639 -0.150640 0.041347 11 1 0 -3.882226 0.125283 -0.486117 12 1 0 -3.489910 -0.803948 0.642827 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0481490 1.8184170 1.6009737 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 120.7559095730 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) = -230.085491688 A.U. after 12 cycles Convg = 0.7834D-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 -0.004177665 0.000436207 -0.002955247 2 1 0.001691811 -0.004683657 -0.001445482 3 1 0.001889320 0.004007860 -0.003062702 4 1 0.000901454 0.001058567 0.005799626 5 6 0.010562847 0.001998694 -0.006755337 6 1 -0.001524538 -0.000051589 -0.007975520 7 1 -0.003413811 0.005903197 0.002924295 8 8 -0.016330568 0.012478826 0.023764497 9 1 0.010558298 -0.021118853 -0.010614048 10 8 -0.005658823 -0.003329152 -0.013679888 11 1 0.009216440 -0.000839637 0.004997654 12 1 -0.003714766 0.004139537 0.009002152 ------------------------------------------------------------------- Cartesian Forces: Max 0.023764497 RMS 0.008350288 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003973( 1) 0.000392( 14) -0.003020( 27) 2 H 0.001692( 2) -0.004684( 15) -0.001445( 28) 3 H 0.001889( 3) 0.004008( 16) -0.003063( 29) 4 H 0.000551( 4) 0.000940( 17) 0.006208( 30) 5 C 0.010551( 5) 0.002132( 18) -0.006780( 31) 6 H -0.001525( 6) -0.000052( 19) -0.007976( 32) 7 H -0.003414( 7) 0.005903( 20) 0.002924( 33) 8 O -0.016331( 8) 0.012479( 21) 0.023764( 34) 9 H 0.010558( 9) -0.021119( 22) -0.010614( 35) X 4 0.000000( 10) 1 -0.000303( 23) 5 -0.000368( 36) 0 10 O 4 -0.000237( 11) 10 -0.000303( 24) 1 -0.000446( 37) 0 11 H 11 -0.010420( 12) 4 -0.002580( 25) 10 0.000093( 38) 0 12 H 11 -0.010401( 13) 4 -0.003475( 26) 10 -0.000461( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023764497 RMS 0.007674631 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 DE= -1.43D-04 DEPred=-1.75D-04 R= 8.16D-01 SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 8.16D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: rAH dih rAH 0.02907 dih 0.00821 0.00218 Eigenvalues --- -0.00013 0.03138 RFO step: Lambda=-3.60538511D-04 EMin=-1.25207452D-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 5.53731 -0.00024 0.00000 0.22121 0.22121 5.75852 dih -2.78265 -0.00037 0.00000 -0.81919 -0.81919 -3.60184 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000309 0.000300 NO Maximum Displacement 0.819186 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-2.927227D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -206.370( 30) 0 11 10 O 4 3.047280( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.194140 -0.666974 -0.625256 11 8 0 -1.404965 -0.814756 -3.822071 12 1 0 -2.206902 -1.275037 -4.069601 13 1 0 -0.992542 -0.586252 -4.655093 --------------------------------------------------------------------- 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 X 1.480700 1.993435 1.549974 1.000000 2.862822 11 O 4.139284 4.602743 4.611108 3.047280 4.872187 12 H 4.785412 5.217867 5.109967 3.711178 5.661306 13 H 4.785412 5.242582 5.364328 3.711178 5.307981 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 X 3.603788 3.157088 3.621874 3.832803 0.000000 11 O 5.934640 4.823204 4.821006 5.182501 3.207166 12 H 6.695328 5.594340 5.721174 6.058560 3.641283 13 H 6.398228 5.213136 5.031554 5.417235 4.035683 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.709355 1.143619 -0.237065 2 1 0 0.958269 1.264908 -1.296803 3 1 0 0.794749 2.123368 0.241448 4 1 0 -0.325739 0.803415 -0.164153 5 6 0 1.635109 0.132714 0.419705 6 1 0 2.679371 0.471701 0.362137 7 1 0 1.386838 0.016542 1.477118 8 8 0 1.492322 -1.174934 -0.139157 9 1 0 1.753919 -1.114058 -1.073694 10 8 0 -3.214207 -0.145936 0.039313 11 1 0 -4.007866 0.389151 0.043601 12 1 0 -3.531244 -1.046075 0.113263 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0126743 1.7416940 1.5341430 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 120.0426288184 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) = -230.085571439 A.U. after 13 cycles Convg = 0.4260D-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 -0.004129193 0.000551983 -0.002786480 2 1 0.001648793 -0.004744707 -0.001520105 3 1 0.001890834 0.004004970 -0.003105618 4 1 0.000859292 0.001032717 0.005667690 5 6 0.010671529 0.001778689 -0.006767495 6 1 -0.001578017 -0.000023590 -0.007992215 7 1 -0.003442875 0.005950869 0.002913618 8 8 -0.016473982 0.012565979 0.023615159 9 1 0.010597108 -0.021088380 -0.010537185 10 8 -0.005548017 -0.003191035 -0.013554444 11 1 0.008422081 0.004817891 0.004021990 12 1 -0.002917551 -0.001655387 0.010045085 ------------------------------------------------------------------- Cartesian Forces: Max 0.023615159 RMS 0.008338330 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004073( 1) 0.000694( 14) -0.002837( 27) 2 H 0.001649( 2) -0.004745( 15) -0.001520( 28) 3 H 0.001891( 3) 0.004005( 16) -0.003106( 29) 4 H 0.000758( 4) 0.000883( 17) 0.006227( 30) 5 C 0.010673( 5) 0.001758( 18) -0.006764( 31) 6 H -0.001578( 6) -0.000024( 19) -0.007992( 32) 7 H -0.003443( 7) 0.005951( 20) 0.002914( 33) 8 O -0.016474( 8) 0.012566( 21) 0.023615( 34) 9 H 0.010597( 9) -0.021088( 22) -0.010537( 35) X 4 0.000000( 10) 1 -0.000238( 23) 5 0.000057( 36) 0 10 O 4 -0.000453( 11) 10 -0.000238( 24) 1 -0.000139( 37) 0 11 H 11 -0.010413( 12) 4 -0.002489( 25) 10 -0.000035( 38) 0 12 H 11 -0.010394( 13) 4 -0.003669( 26) 10 0.000092( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023615159 RMS 0.007676845 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 DE= -7.98D-05 DEPred=-2.93D-04 R= 2.72D-01 Trust test= 2.72D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 The second derivative matrix: rAH dih rAH 0.02907 dih 0.00821 0.00218 Eigenvalues --- -0.00013 0.03138 RFO step: Lambda=-1.25347523D-04 EMin=-1.25207452D-04 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -4.07D-06. Quartic linear search produced a step of -0.28036. 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 5.75852 -0.00045 -0.06202 -0.22966 -0.29167 5.46685 dih -3.60184 0.00006 0.22967 0.81686 1.04653 -2.55532 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 1.046526 0.001800 NO RMS Displacement 0.768209 0.001200 NO Predicted change in Energy=-2.658439D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -146.409( 30) 0 11 10 O 4 2.892932( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.222967 0.311891 -0.824830 11 8 0 -1.353657 -0.784226 -3.679738 12 1 0 -2.177415 -0.503555 -4.078335 13 1 0 -0.919414 -1.296673 -4.361693 --------------------------------------------------------------------- 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 X 1.480700 1.504984 2.055230 1.000000 2.831238 11 O 3.984936 4.452522 4.460832 2.892932 4.724842 12 H 4.633072 4.938775 5.093763 3.560214 5.506298 13 H 4.633072 5.218907 5.084587 3.560214 5.168737 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 X 3.581875 3.390803 3.263068 3.264143 0.000000 11 O 5.785026 4.685598 4.688714 5.049613 3.060891 12 H 6.540180 5.564684 5.424294 5.666632 3.487294 13 H 6.254776 4.952684 5.074205 5.555242 3.897310 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.653458 1.142359 -0.218018 2 1 0 0.896487 1.284297 -1.276557 3 1 0 0.728457 2.115064 0.276343 4 1 0 -0.376961 0.787914 -0.146741 5 6 0 1.594554 0.132539 0.418297 6 1 0 2.634218 0.485629 0.362307 7 1 0 1.352093 -0.004237 1.474594 8 8 0 1.465969 -1.167393 -0.161617 9 1 0 1.722953 -1.087766 -1.096024 10 8 0 -3.106739 -0.151081 0.042086 11 1 0 -3.817680 -0.015278 -0.584294 12 1 0 -3.501477 -0.667217 0.744949 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0575661 1.8436560 1.6232823 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 120.9891313117 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) = -230.085421561 A.U. after 13 cycles Convg = 0.5984D-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 -0.004175247 0.000405269 -0.003023946 2 1 0.001695428 -0.004669293 -0.001413797 3 1 0.001881661 0.004013381 -0.003039162 4 1 0.000918964 0.001068968 0.005848442 5 6 0.010536818 0.002046205 -0.006760712 6 1 -0.001507832 -0.000054348 -0.007967123 7 1 -0.003406293 0.005900866 0.002919771 8 8 -0.016304885 0.012480356 0.023809796 9 1 0.010557250 -0.021131515 -0.010610194 10 8 -0.005719827 -0.003368308 -0.013712815 11 1 0.008668531 -0.002265599 0.005530090 12 1 -0.003144567 0.005574017 0.008419651 ------------------------------------------------------------------- Cartesian Forces: Max 0.023809796 RMS 0.008356648 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003906( 1) 0.000408( 14) -0.003122( 27) 2 H 0.001695( 2) -0.004669( 15) -0.001414( 28) 3 H 0.001882( 3) 0.004013( 16) -0.003039( 29) 4 H 0.000466( 4) 0.000878( 17) 0.006206( 30) 5 C 0.010525( 5) 0.002175( 18) -0.006784( 31) 6 H -0.001508( 6) -0.000054( 19) -0.007967( 32) 7 H -0.003406( 7) 0.005901( 20) 0.002920( 33) 8 O -0.016305( 8) 0.012480( 21) 0.023810( 34) 9 H 0.010557( 9) -0.021132( 22) -0.010610( 35) X 4 0.000000( 10) 1 -0.000276( 23) 5 -0.000354( 36) 0 10 O 4 -0.000142( 11) 10 -0.000276( 24) 1 -0.000653( 37) 0 11 H 11 -0.010427( 12) 4 -0.002632( 25) 10 0.000169( 38) 0 12 H 11 -0.010409( 13) 4 -0.003317( 26) 10 -0.000522( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023809796 RMS 0.007675454 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 8 DE= 1.50D-04 DEPred=-2.66D-04 R=-5.64D-01 Trust test=-5.64D-01 RLast= 1.09D+00 DXMaxT set to 4.24D-01 The second derivative matrix: rAH dih rAH 0.02907 dih 0.00821 0.00218 Eigenvalues --- -0.00013 0.03138 RFO step: Lambda=-1.25216393D-04 EMin=-1.25207452D-04 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -8.64D-07. Quartic linear search produced a step of -0.79792. 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 5.46685 -0.00014 0.23273 -0.11483 0.11790 5.58475 dih -2.55532 -0.00035 -0.83504 0.40843 -0.42661 -2.98193 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000269 0.000300 YES Maximum Displacement 0.426612 0.001800 NO RMS Displacement 0.312969 0.001200 NO Predicted change in Energy=-3.452960D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -170.852( 30) 0 11 10 O 4 2.955324( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.333075 -0.077888 -0.701531 11 8 0 -1.374398 -0.796567 -3.737274 12 1 0 -2.281502 -0.810940 -4.042540 13 1 0 -0.856807 -1.013971 -4.512559 --------------------------------------------------------------------- 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 X 1.480700 1.673781 1.833709 1.000000 2.908047 11 O 4.047329 4.513212 4.521545 2.955324 4.784350 12 H 4.694637 5.041319 5.090460 3.621204 5.593925 13 H 4.694637 5.239092 5.208031 3.621204 5.198187 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 X 3.642076 3.376380 3.491471 3.564655 0.000000 11 O 5.845475 4.741099 4.742030 5.103185 3.119927 12 H 6.624145 5.611428 5.582713 5.855006 3.549538 13 H 6.290406 5.019886 5.015545 5.470317 3.953102 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.675638 1.145702 -0.213123 2 1 0 0.920548 1.291320 -1.270728 3 1 0 0.754814 2.115748 0.285793 4 1 0 -0.356573 0.795958 -0.144616 5 6 0 1.611090 0.128394 0.419576 6 1 0 2.652523 0.476668 0.366360 7 1 0 1.366777 -0.012054 1.474964 8 8 0 1.476832 -1.168216 -0.166458 9 1 0 1.735254 -1.085547 -1.100204 10 8 0 -3.150077 -0.150565 0.040786 11 1 0 -3.925024 0.225497 -0.376664 12 1 0 -3.482732 -0.901916 0.531748 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0425391 1.8020641 1.5858750 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 120.6013170046 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) = -230.085548312 A.U. after 12 cycles Convg = 0.6719D-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 -0.004176242 0.000464933 -0.002913686 2 1 0.001685830 -0.004696085 -0.001466529 3 1 0.001895832 0.004003908 -0.003074877 4 1 0.000890956 0.001052467 0.005768945 5 6 0.010581738 0.001940273 -0.006744321 6 1 -0.001535597 -0.000045027 -0.007982297 7 1 -0.003421401 0.005910074 0.002924589 8 8 -0.016356316 0.012495268 0.023714666 9 1 0.010561683 -0.021110013 -0.010605438 10 8 -0.005620178 -0.003295154 -0.013662635 11 1 0.009429835 0.000523282 0.004611327 12 1 -0.003936140 0.002756072 0.009430255 ------------------------------------------------------------------- Cartesian Forces: Max 0.023714666 RMS 0.008345388 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004030( 1) 0.000417( 14) -0.002956( 27) 2 H 0.001686( 2) -0.004696( 15) -0.001467( 28) 3 H 0.001896( 3) 0.004004( 16) -0.003075( 29) 4 H 0.000629( 4) 0.000968( 17) 0.006212( 30) 5 C 0.010571( 5) 0.002057( 18) -0.006766( 31) 6 H -0.001536( 6) -0.000045( 19) -0.007982( 32) 7 H -0.003421( 7) 0.005910( 20) 0.002925( 33) 8 O -0.016356( 8) 0.012495( 21) 0.023715( 34) 9 H 0.010562( 9) -0.021110( 22) -0.010605( 35) X 4 0.000000( 10) 1 -0.000267( 23) 5 -0.000320( 36) 0 10 O 4 -0.000304( 11) 10 -0.000267( 24) 1 -0.000301( 37) 0 11 H 11 -0.010415( 12) 4 -0.002552( 25) 10 0.000045( 38) 0 12 H 11 -0.010392( 13) 4 -0.003596( 26) 10 -0.000365( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023714666 RMS 0.007673456 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 8 DE= 2.31D-05 DEPred=-3.45D-06 R=-6.70D+00 Trust test=-6.70D+00 RLast= 6.44D-01 DXMaxT set to 2.12D-01 The second derivative matrix: rAH dih rAH 0.02907 dih 0.00821 0.00218 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.60153. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.58475 -0.00030 0.10453 0.00000 0.10453 5.68928 dih -2.98193 -0.00032 -0.37290 0.00000 -0.37290 -3.35482 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000312 0.000300 NO Maximum Displacement 0.372895 0.001800 NO RMS Displacement 0.273840 0.001200 NO Predicted change in Energy=-7.396774D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -192.217( 30) 0 11 10 O 4 3.010638( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.291084 -0.440862 -0.638811 11 8 0 -1.392785 -0.807508 -3.788282 12 1 0 -2.268103 -1.096634 -4.046072 13 1 0 -0.906980 -0.750160 -4.611043 --------------------------------------------------------------------- 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 X 1.480700 1.863391 1.649875 1.000000 2.903166 11 O 4.102642 4.567056 4.575409 3.010638 4.837168 12 H 4.749236 5.145513 5.097337 3.675314 5.643007 13 H 4.749236 5.243485 5.306896 3.675314 5.255057 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 X 3.636933 3.271196 3.600344 3.753488 0.000000 11 O 5.899100 4.790444 4.789481 5.150846 3.172371 12 H 6.674248 5.611952 5.680512 5.990046 3.604723 13 H 6.347610 5.124810 5.008825 5.425113 4.002728 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.695702 1.145268 -0.224613 2 1 0 0.942928 1.279053 -1.283242 3 1 0 0.778489 2.119952 0.264581 4 1 0 -0.338189 0.800899 -0.154235 5 6 0 1.625542 0.130211 0.419865 6 1 0 2.668624 0.473223 0.364807 7 1 0 1.378939 0.001570 1.476225 8 8 0 1.486332 -1.171652 -0.153224 9 1 0 1.746590 -1.099617 -1.087341 10 8 0 -3.188609 -0.148521 0.039796 11 1 0 -3.985943 0.352162 -0.132849 12 1 0 -3.500682 -1.018726 0.287961 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0261586 1.7658507 1.5540912 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 120.2637957887 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) = -230.085594755 A.U. after 12 cycles Convg = 0.6029D-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 -0.004153647 0.000522092 -0.002833785 2 1 0.001665052 -0.004725603 -0.001502676 3 1 0.001897621 0.004002046 -0.003094984 4 1 0.000870764 0.001040142 0.005705699 5 6 0.010633017 0.001828635 -0.006746934 6 1 -0.001560949 -0.000030639 -0.007990880 7 1 -0.003435981 0.005933398 0.002919301 8 8 -0.016425371 0.012540063 0.023637238 9 1 0.010579958 -0.021095095 -0.010567755 10 8 -0.005565821 -0.003227686 -0.013604929 11 1 0.009123327 0.003160302 0.004134272 12 1 -0.003627970 0.000052344 0.009945432 ------------------------------------------------------------------- Cartesian Forces: Max 0.023637238 RMS 0.008339203 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004085( 1) 0.000563( 14) -0.002867( 27) 2 H 0.001665( 2) -0.004726( 15) -0.001503( 28) 3 H 0.001898( 3) 0.004002( 16) -0.003095( 29) 4 H 0.000736( 4) 0.000943( 17) 0.006221( 30) 5 C 0.010629( 5) 0.001869( 18) -0.006754( 31) 6 H -0.001561( 6) -0.000031( 19) -0.007991( 32) 7 H -0.003436( 7) 0.005933( 20) 0.002919( 33) 8 O -0.016425( 8) 0.012540( 21) 0.023637( 34) 9 H 0.010580( 9) -0.021095( 22) -0.010568( 35) X 4 0.000000( 10) 1 -0.000198( 23) 5 -0.000113( 36) 0 10 O 4 -0.000411( 11) 10 -0.000198( 24) 1 -0.000171( 37) 0 11 H 11 -0.010411( 12) 4 -0.002512( 25) 10 -0.000011( 38) 0 12 H 11 -0.010387( 13) 4 -0.003701( 26) 10 -0.000102( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023637238 RMS 0.007674143 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 8 11 The second derivative matrix: rAH dih rAH 0.02913 dih 0.00800 0.00293 Eigenvalues --- 0.00068 0.03138 RFO step: Lambda=-5.79964027D-06 EMin= 6.81014185D-04 Quartic linear search produced a step of 0.01494. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.68928 -0.00041 -0.00103 -0.01322 -0.01425 5.67503 dih -3.35482 -0.00011 0.00369 -0.00321 0.00048 -3.35434 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000302 0.000300 NO Maximum Displacement 0.014251 0.001800 NO RMS Displacement 0.010083 0.001200 NO Predicted change in Energy=-2.905159D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -192.190( 30) 0 11 10 O 4 3.003097( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.291221 -0.440402 -0.638860 11 8 0 -1.390278 -0.806017 -3.781327 12 1 0 -2.265700 -1.094794 -4.039154 13 1 0 -0.904369 -0.749016 -4.604052 --------------------------------------------------------------------- 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 X 1.480700 1.863136 1.650092 1.000000 2.903216 11 O 4.095101 4.559713 4.568063 3.003097 4.829964 12 H 4.741791 5.138067 5.089930 3.667934 5.636068 13 H 4.741791 5.236316 5.299679 3.667934 5.247564 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 X 3.636975 3.271385 3.600261 3.753295 0.000000 11 O 5.891787 4.783709 4.783001 5.144339 3.165215 12 H 6.667140 5.605499 5.674232 5.983622 3.597199 13 H 6.340099 5.117560 5.001792 5.418221 3.995953 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.692888 1.145076 -0.224652 2 1 0 0.939884 1.278956 -1.283322 3 1 0 0.775054 2.119854 0.264460 4 1 0 -0.340753 0.799988 -0.154115 5 6 0 1.623522 0.130719 0.419782 6 1 0 2.666356 0.474458 0.364564 7 1 0 1.377145 0.001983 1.476183 8 8 0 1.485150 -1.171284 -0.153193 9 1 0 1.745237 -1.099135 -1.087349 10 8 0 -3.183344 -0.149031 0.039865 11 1 0 -3.981040 0.350977 -0.133065 12 1 0 -3.494785 -1.019332 0.288484 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0289266 1.7709947 1.5581515 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 120.3097736642 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) = -230.085600508 A.U. after 7 cycles Convg = 0.8593D-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 -0.004156155 0.000519693 -0.002845668 2 1 0.001666236 -0.004723332 -0.001498750 3 1 0.001898987 0.004001701 -0.003090979 4 1 0.000873385 0.001041869 0.005713567 5 6 0.010626712 0.001827070 -0.006740889 6 1 -0.001557624 -0.000029861 -0.007990784 7 1 -0.003435694 0.005932872 0.002918812 8 8 -0.016420591 0.012543512 0.023634351 9 1 0.010578402 -0.021096565 -0.010567478 10 8 -0.005572002 -0.003231434 -0.013615561 11 1 0.009122828 0.003156578 0.004136740 12 1 -0.003624484 0.000057898 0.009946638 ------------------------------------------------------------------- Cartesian Forces: Max 0.023634351 RMS 0.008339325 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004090( 1) 0.000560( 14) -0.002878( 27) 2 H 0.001666( 2) -0.004723( 15) -0.001499( 28) 3 H 0.001899( 3) 0.004002( 16) -0.003091( 29) 4 H 0.000737( 4) 0.000944( 17) 0.006221( 30) 5 C 0.010623( 5) 0.001868( 18) -0.006748( 31) 6 H -0.001558( 6) -0.000030( 19) -0.007991( 32) 7 H -0.003436( 7) 0.005933( 20) 0.002919( 33) 8 O -0.016421( 8) 0.012544( 21) 0.023634( 34) 9 H 0.010578( 9) -0.021097( 22) -0.010567( 35) X 4 0.000000( 10) 1 -0.000194( 23) 5 -0.000114( 36) 0 10 O 4 -0.000404( 11) 10 -0.000194( 24) 1 -0.000172( 37) 0 11 H 11 -0.010410( 12) 4 -0.002516( 25) 10 -0.000011( 38) 0 12 H 11 -0.010386( 13) 4 -0.003710( 26) 10 -0.000103( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023634351 RMS 0.007673578 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 8 12 DE= -5.75D-06 DEPred=-2.91D-06 R= 1.98D+00 SS= 1.41D+00 RLast= 1.43D-02 DXNew= 3.5676D-01 4.2778D-02 Trust test= 1.98D+00 RLast= 1.43D-02 DXMaxT set to 2.12D-01 The second derivative matrix: rAH dih rAH 0.02864 dih 0.00866 0.00334 Eigenvalues --- 0.00066 0.03132 RFO step: Lambda=-2.19631313D-05 EMin= 6.61789080D-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 5.67503 -0.00040 -0.02850 0.05164 0.02314 5.69817 dih -3.35434 -0.00011 0.00096 -0.17138 -0.17042 -3.52476 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000297 0.000300 YES Maximum Displacement 0.170416 0.001800 NO RMS Displacement 0.121608 0.001200 NO Predicted change in Energy=-1.199656D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -201.954( 30) 0 11 10 O 4 3.015341( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.229958 -0.598759 -0.626976 11 8 0 -1.394348 -0.808439 -3.792618 12 1 0 -2.223397 -1.217085 -4.041450 13 1 0 -0.954812 -0.631569 -4.624338 --------------------------------------------------------------------- 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 X 1.480700 1.953124 1.578448 1.000000 2.878521 11 O 4.107345 4.571635 4.579990 3.015341 4.841661 12 H 4.753878 5.175219 5.084855 3.679916 5.637789 13 H 4.753878 5.223243 5.327771 3.679916 5.269960 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 X 3.616602 3.196273 3.619569 3.812205 0.000000 11 O 5.903660 4.794646 4.793523 5.154905 3.176835 12 H 6.670329 5.583278 5.693639 6.021981 3.609415 13 H 6.361063 5.164906 5.002750 5.398419 4.006954 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.697429 1.143694 -0.233131 2 1 0 0.945206 1.269286 -1.292635 3 1 0 0.780309 2.122069 0.248624 4 1 0 -0.336610 0.800217 -0.160613 5 6 0 1.626622 0.133295 0.419549 6 1 0 2.669845 0.475531 0.362365 7 1 0 1.379472 0.012831 1.476745 8 8 0 1.487249 -1.172873 -0.143620 9 1 0 1.747977 -1.108080 -1.078136 10 8 0 -3.191893 -0.148225 0.039629 11 1 0 -3.989284 0.378809 -0.011713 12 1 0 -3.504069 -1.043823 0.168785 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0245366 1.7631218 1.5512007 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 120.2355346509 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) = -230.085600301 A.U. after 11 cycles Convg = 0.5738D-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 -0.004143750 0.000537725 -0.002832843 2 1 0.001656799 -0.004733113 -0.001504823 3 1 0.001897261 0.004002817 -0.003091603 4 1 0.000869417 0.001039405 0.005699315 5 6 0.010642564 0.001785600 -0.006743143 6 1 -0.001563876 -0.000023024 -0.007991926 7 1 -0.003440492 0.005944443 0.002913966 8 8 -0.016446748 0.012569109 0.023610419 9 1 0.010587513 -0.021094100 -0.010545319 10 8 -0.005568563 -0.003211238 -0.013599126 11 1 0.008677527 0.004315099 0.004044594 12 1 -0.003167652 -0.001132724 0.010040489 ------------------------------------------------------------------- Cartesian Forces: Max 0.023610419 RMS 0.008338588 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004093( 1) 0.000645( 14) -0.002874( 27) 2 H 0.001657( 2) -0.004733( 15) -0.001505( 28) 3 H 0.001897( 3) 0.004003( 16) -0.003092( 29) 4 H 0.000760( 4) 0.000905( 17) 0.006226( 30) 5 C 0.010643( 5) 0.001784( 18) -0.006743( 31) 6 H -0.001564( 6) -0.000023( 19) -0.007992( 32) 7 H -0.003440( 7) 0.005944( 20) 0.002914( 33) 8 O -0.016447( 8) 0.012569( 21) 0.023610( 34) 9 H 0.010588( 9) -0.021094( 22) -0.010545( 35) X 4 0.000000( 10) 1 -0.000204( 23) 5 0.000005( 36) 0 10 O 4 -0.000423( 11) 10 -0.000204( 24) 1 -0.000153( 37) 0 11 H 11 -0.010409( 12) 4 -0.002508( 25) 10 -0.000028( 38) 0 12 H 11 -0.010388( 13) 4 -0.003714( 26) 10 0.000032( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023610419 RMS 0.007674316 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 13 12 DE= 2.07D-07 DEPred=-1.20D-05 R=-1.73D-02 Trust test=-1.73D-02 RLast= 1.72D-01 DXMaxT set to 1.06D-01 The second derivative matrix: rAH dih rAH 0.02929 dih 0.00636 0.00190 Eigenvalues --- 0.00049 0.03070 RFO step: Lambda=-7.97284125D-06 EMin= 4.92522381D-04 Quartic linear search produced a step of -0.50908. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.69817 -0.00042 -0.01178 -0.02800 -0.03978 5.65839 dih -3.52476 0.00000 0.08676 0.06404 0.15080 -3.37396 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000299 0.000300 YES Maximum Displacement 0.150795 0.001800 NO RMS Displacement 0.110276 0.001200 NO Predicted change in Energy=-1.070745D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -193.314( 30) 0 11 10 O 4 2.994291( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.285468 -0.459061 -0.636932 11 8 0 -1.387351 -0.804275 -3.773207 12 1 0 -2.258418 -1.107176 -4.029575 13 1 0 -0.905797 -0.733150 -4.597391 --------------------------------------------------------------------- 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 X 1.480700 1.873501 1.641314 1.000000 2.901084 11 O 4.086295 4.551140 4.559486 2.994291 4.821553 12 H 4.733098 5.132311 5.079066 3.659319 5.627113 13 H 4.733098 5.225060 5.293380 3.659319 5.239732 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 X 3.635197 3.263570 3.603476 3.760998 0.000000 11 O 5.883249 4.775847 4.775440 5.136744 3.156862 12 H 6.658086 5.594415 5.668496 5.979895 3.588414 13 H 6.332123 5.112984 4.991772 5.406007 3.988046 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.689585 1.144673 -0.225643 2 1 0 0.936358 1.277764 -1.284465 3 1 0 0.770982 2.119979 0.262543 4 1 0 -0.343757 0.798781 -0.154673 5 6 0 1.621140 0.131706 0.419647 6 1 0 2.663679 0.476271 0.363996 7 1 0 1.374982 0.003757 1.476195 8 8 0 1.483805 -1.170952 -0.152088 9 1 0 1.743734 -1.099463 -1.086339 10 8 0 -3.177195 -0.149659 0.039927 11 1 0 -3.975723 0.353618 -0.119121 12 1 0 -3.487484 -1.024092 0.275129 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0322567 1.7771003 1.5628514 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 120.3637166099 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) = -230.085609271 A.U. after 11 cycles Convg = 0.5308D-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 -0.004158292 0.000518754 -0.002860384 2 1 0.001666772 -0.004721389 -0.001494182 3 1 0.001900830 0.004001280 -0.003085552 4 1 0.000876563 0.001043982 0.005722824 5 6 0.010619822 0.001819285 -0.006732370 6 1 -0.001553773 -0.000027879 -0.007990896 7 1 -0.003435936 0.005933526 0.002917590 8 8 -0.016417138 0.012551501 0.023626783 9 1 0.010577260 -0.021098222 -0.010564495 10 8 -0.005579732 -0.003234007 -0.013628665 11 1 0.009078891 0.003292370 0.004124875 12 1 -0.003575268 -0.000079202 0.009964473 ------------------------------------------------------------------- Cartesian Forces: Max 0.023626783 RMS 0.008339346 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004097( 1) 0.000565( 14) -0.002892( 27) 2 H 0.001667( 2) -0.004721( 15) -0.001494( 28) 3 H 0.001901( 3) 0.004001( 16) -0.003086( 29) 4 H 0.000743( 4) 0.000940( 17) 0.006222( 30) 5 C 0.010617( 5) 0.001856( 18) -0.006739( 31) 6 H -0.001554( 6) -0.000028( 19) -0.007991( 32) 7 H -0.003436( 7) 0.005934( 20) 0.002918( 33) 8 O -0.016417( 8) 0.012552( 21) 0.023627( 34) 9 H 0.010577( 9) -0.021098( 22) -0.010564( 35) X 4 0.000000( 10) 1 -0.000187( 23) 5 -0.000102( 36) 0 10 O 4 -0.000395( 11) 10 -0.000187( 24) 1 -0.000170( 37) 0 11 H 11 -0.010409( 12) 4 -0.002521( 25) 10 -0.000013( 38) 0 12 H 11 -0.010384( 13) 4 -0.003725( 26) 10 -0.000089( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023626783 RMS 0.007672832 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 12 14 DE= -8.76D-06 DEPred=-1.07D-05 R= 8.18D-01 SS= 1.41D+00 RLast= 2.57D-02 DXNew= 1.7838D-01 7.7182D-02 Trust test= 8.18D-01 RLast= 2.57D-02 DXMaxT set to 1.06D-01 The second derivative matrix: rAH dih rAH 0.01369 dih -0.00403 -0.00204 Eigenvalues --- -0.00301 0.01466 RFO step: Lambda=-3.01365212D-03 EMin=-3.00981060D-03 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.65D-01 in eigenvector direction. Step.Grad= -2.85D-05. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.65839 -0.00040 -0.03328 0.02489 -0.00839 5.65000 dih -3.37396 -0.00010 -0.03924 0.10310 0.06386 -3.31010 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000289 0.000300 YES Maximum Displacement 0.063863 0.001800 NO RMS Displacement 0.045546 0.001200 NO Predicted change in Energy=-1.664512D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -189.655( 30) 0 11 10 O 4 2.989849( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.302921 -0.398018 -0.643734 11 8 0 -1.385874 -0.803396 -3.769111 12 1 0 -2.270153 -1.060091 -4.030627 13 1 0 -0.891109 -0.778478 -4.588146 --------------------------------------------------------------------- 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 X 1.480700 1.839815 1.670321 1.000000 2.907338 11 O 4.081853 4.546815 4.555161 2.989849 4.817311 12 H 4.728713 5.118729 5.081830 3.654973 5.625460 13 H 4.728713 5.229856 5.282284 3.654973 5.232705 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 X 3.640435 3.288193 3.592071 3.735070 0.000000 11 O 5.878942 4.771883 4.771627 5.132915 3.152649 12 H 6.656056 5.601477 5.659339 5.963849 3.583982 13 H 6.325432 5.096806 4.993827 5.415487 3.984059 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.687972 1.145097 -0.222768 2 1 0 0.934467 1.280998 -1.281298 3 1 0 0.769139 2.119172 0.267908 4 1 0 -0.345235 0.798666 -0.152463 5 6 0 1.620019 0.130795 0.419709 6 1 0 2.662426 0.475863 0.364717 7 1 0 1.374137 0.000043 1.475978 8 8 0 1.483008 -1.170434 -0.155346 9 1 0 1.742708 -1.096451 -1.089466 10 8 0 -3.174099 -0.149844 0.040030 11 1 0 -3.971216 0.339362 -0.163719 12 1 0 -3.485654 -1.010784 0.319220 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0336041 1.7799077 1.5654587 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 120.3906821836 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) = -230.085604673 A.U. after 9 cycles Convg = 0.3597D-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 -0.004162168 0.000511230 -0.002865250 2 1 0.001670154 -0.004717691 -0.001491487 3 1 0.001900760 0.004001212 -0.003085293 4 1 0.000878079 0.001044885 0.005728150 5 6 0.010614372 0.001837426 -0.006733403 6 1 -0.001551542 -0.000030769 -0.007990082 7 1 -0.003433863 0.005929243 0.002919298 8 8 -0.016407488 0.012541112 0.023638675 9 1 0.010574233 -0.021099375 -0.010572610 10 8 -0.005582269 -0.003242290 -0.013633386 11 1 0.009205999 0.002846851 0.004176525 12 1 -0.003706266 0.000378165 0.009908863 ------------------------------------------------------------------- Cartesian Forces: Max 0.023638675 RMS 0.008339893 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004092( 1) 0.000535( 14) -0.002896( 27) 2 H 0.001670( 2) -0.004718( 15) -0.001491( 28) 3 H 0.001901( 3) 0.004001( 16) -0.003085( 29) 4 H 0.000730( 4) 0.000952( 17) 0.006220( 30) 5 C 0.010610( 5) 0.001890( 18) -0.006743( 31) 6 H -0.001552( 6) -0.000031( 19) -0.007990( 32) 7 H -0.003434( 7) 0.005929( 20) 0.002919( 33) 8 O -0.016407( 8) 0.012541( 21) 0.023639( 34) 9 H 0.010574( 9) -0.021099( 22) -0.010573( 35) X 4 0.000000( 10) 1 -0.000192( 23) 5 -0.000145( 36) 0 10 O 4 -0.000386( 11) 10 -0.000192( 24) 1 -0.000179( 37) 0 11 H 11 -0.010409( 12) 4 -0.002524( 25) 10 -0.000006( 38) 0 12 H 11 -0.010384( 13) 4 -0.003715( 26) 10 -0.000139( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023638675 RMS 0.007672769 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 12 15 14 DE= 4.60D-06 DEPred=-1.66D-06 R=-2.76D+00 Trust test=-2.76D+00 RLast= 6.44D-02 DXMaxT set to 5.30D-02 The second derivative matrix: rAH dih rAH 0.00941 dih -0.00167 0.00009 Eigenvalues --- -0.00020 0.00970 RFO step: Lambda=-3.34469304D-04 EMin=-1.99083314D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.65000 -0.00039 0.00000 -0.01093 -0.01093 5.63906 dih -3.31010 -0.00014 0.00000 -0.05189 -0.05189 -3.36199 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000291 0.000300 YES Maximum Displacement 0.051894 0.001800 NO RMS Displacement 0.037500 0.001200 NO Predicted change in Energy=-7.396021D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -192.628( 30) 0 11 10 O 4 2.984063( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.289019 -0.447689 -0.638091 11 8 0 -1.383951 -0.802252 -3.763775 12 1 0 -2.257706 -1.096545 -4.021020 13 1 0 -0.899709 -0.739735 -4.587081 --------------------------------------------------------------------- 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 X 1.480700 1.867177 1.646654 1.000000 2.902407 11 O 4.076067 4.541183 4.549526 2.984063 4.811785 12 H 4.723002 5.120566 5.070255 3.649312 5.618196 13 H 4.723002 5.216957 5.282411 3.649312 5.229044 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 X 3.636300 3.268364 3.601546 3.756327 0.000000 11 O 5.873332 4.766720 4.766662 5.127928 3.147162 12 H 6.648880 5.587674 5.659114 5.969094 3.578209 13 H 6.321483 5.100963 4.983230 5.398983 3.978867 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.685765 1.144509 -0.225163 2 1 0 0.932198 1.278237 -1.283984 3 1 0 0.766336 2.119708 0.263377 4 1 0 -0.347234 0.797610 -0.154115 5 6 0 1.618412 0.132182 0.419554 6 1 0 2.660612 0.477757 0.363823 7 1 0 1.372589 0.003599 1.476103 8 8 0 1.482197 -1.170388 -0.152648 9 1 0 1.741869 -1.098298 -1.086924 10 8 0 -3.170055 -0.150343 0.040032 11 1 0 -3.968864 0.349768 -0.127378 12 1 0 -3.479696 -1.022690 0.283679 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0360229 1.7841015 1.5684360 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 120.4264823347 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) = -230.085615524 A.U. after 9 cycles Convg = 0.2958D-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 -0.004162226 0.000514394 -0.002876392 2 1 0.001668900 -0.004717814 -0.001488677 3 1 0.001902599 0.004000807 -0.003080353 4 1 0.000880316 0.001046429 0.005734171 5 6 0.010610778 0.001820384 -0.006724682 6 1 -0.001549111 -0.000027380 -0.007990664 7 1 -0.003435206 0.005932088 0.002917285 8 8 -0.016409348 0.012554080 0.023625049 9 1 0.010574726 -0.021100293 -0.010565616 10 8 -0.005588005 -0.003240330 -0.013643386 11 1 0.009102817 0.003208888 0.004136264 12 1 -0.003596239 0.000008747 0.009957002 ------------------------------------------------------------------- Cartesian Forces: Max 0.023625049 RMS 0.008339608 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004102( 1) 0.000555( 14) -0.002907( 27) 2 H 0.001669( 2) -0.004718( 15) -0.001489( 28) 3 H 0.001903( 3) 0.004001( 16) -0.003080( 29) 4 H 0.000742( 4) 0.000943( 17) 0.006222( 30) 5 C 0.010607( 5) 0.001861( 18) -0.006732( 31) 6 H -0.001549( 6) -0.000027( 19) -0.007991( 32) 7 H -0.003435( 7) 0.005932( 20) 0.002917( 33) 8 O -0.016409( 8) 0.012554( 21) 0.023625( 34) 9 H 0.010575( 9) -0.021100( 22) -0.010566( 35) X 4 0.000000( 10) 1 -0.000182( 23) 5 -0.000111( 36) 0 10 O 4 -0.000383( 11) 10 -0.000182( 24) 1 -0.000172( 37) 0 11 H 11 -0.010407( 12) 4 -0.002527( 25) 10 -0.000012( 38) 0 12 H 11 -0.010383( 13) 4 -0.003735( 26) 10 -0.000099( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023625049 RMS 0.007672082 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 14 16 DE= -6.25D-06 DEPred=-7.40D-06 R= 8.46D-01 SS= 1.41D+00 RLast= 2.27D-02 DXNew= 8.9191D-02 6.8204D-02 Trust test= 8.46D-01 RLast= 2.27D-02 DXMaxT set to 6.82D-02 The second derivative matrix: rAH dih rAH 0.00228 dih 0.00114 0.00015 Eigenvalues --- -0.00035 0.00278 RFO step: Lambda=-4.18900320D-04 EMin=-3.46087286D-04 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.71D-01 in eigenvector direction. Step.Grad= -2.91D-05. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.068) exceeded in Quadratic search. -- Step size scaled by 0.400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.63906 -0.00038 -0.03866 0.02718 -0.01148 5.62758 dih -3.36199 -0.00011 0.02394 -0.06256 -0.03862 -3.40061 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000282 0.000300 YES Maximum Displacement 0.038617 0.001800 NO RMS Displacement 0.028488 0.001200 NO Predicted change in Energy=-7.920573D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -194.840( 30) 0 11 10 O 4 2.977987( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.277103 -0.484248 -0.634544 11 8 0 -1.381931 -0.801050 -3.758172 12 1 0 -2.246667 -1.123016 -4.012732 13 1 0 -0.906708 -0.710860 -4.584163 --------------------------------------------------------------------- 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 X 1.480700 1.887590 1.629594 1.000000 2.897890 11 O 4.069991 4.535268 4.543609 2.977987 4.805983 12 H 4.717004 5.120294 5.060065 3.643369 5.610827 13 H 4.717004 5.205557 5.280649 3.643369 5.224922 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 X 3.632544 3.252603 3.607431 3.771080 0.000000 11 O 5.867442 4.761300 4.761450 5.122693 3.141402 12 H 6.641586 5.575441 5.656935 5.971044 3.572147 13 H 6.317083 5.102828 4.974303 5.385552 3.973416 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.683469 1.143996 -0.227057 2 1 0 0.929805 1.276027 -1.286114 3 1 0 0.763452 2.120093 0.259780 4 1 0 -0.349318 0.796592 -0.155390 5 6 0 1.616740 0.133362 0.419410 6 1 0 2.658729 0.479474 0.363061 7 1 0 1.371011 0.006471 1.476185 8 8 0 1.481311 -1.170286 -0.150519 9 1 0 1.740926 -1.099667 -1.084923 10 8 0 -3.165812 -0.150807 0.040053 11 1 0 -3.965546 0.356183 -0.100015 12 1 0 -3.474300 -1.030574 0.257024 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0384213 1.7884391 1.5716372 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 120.4640538446 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) = -230.085623690 A.U. after 8 cycles Convg = 0.9740D-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 -0.004162627 0.000516058 -0.002887689 2 1 0.001668165 -0.004717385 -0.001485487 3 1 0.001904119 0.004000523 -0.003075624 4 1 0.000882691 0.001048030 0.005740692 5 6 0.010606694 0.001807676 -0.006717119 6 1 -0.001546506 -0.000024692 -0.007990977 7 1 -0.003436091 0.005934163 0.002915587 8 8 -0.016409760 0.012564585 0.023614741 9 1 0.010574882 -0.021101377 -0.010560118 10 8 -0.005594188 -0.003239934 -0.013653136 11 1 0.009014417 0.003475334 0.004111549 12 1 -0.003501795 -0.000262981 0.009987579 ------------------------------------------------------------------- Cartesian Forces: Max 0.023614741 RMS 0.008339499 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004110( 1) 0.000570( 14) -0.002918( 27) 2 H 0.001668( 2) -0.004717( 15) -0.001485( 28) 3 H 0.001904( 3) 0.004001( 16) -0.003076( 29) 4 H 0.000751( 4) 0.000935( 17) 0.006223( 30) 5 C 0.010604( 5) 0.001839( 18) -0.006723( 31) 6 H -0.001547( 6) -0.000025( 19) -0.007991( 32) 7 H -0.003436( 7) 0.005934( 20) 0.002916( 33) 8 O -0.016410( 8) 0.012565( 21) 0.023615( 34) 9 H 0.010575( 9) -0.021101( 22) -0.010560( 35) X 4 0.000000( 10) 1 -0.000176( 23) 5 -0.000085( 36) 0 10 O 4 -0.000379( 11) 10 -0.000176( 24) 1 -0.000168( 37) 0 11 H 11 -0.010406( 12) 4 -0.002530( 25) 10 -0.000016( 38) 0 12 H 11 -0.010382( 13) 4 -0.003750( 26) 10 -0.000069( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023614741 RMS 0.007671484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 16 17 DE= -8.17D-06 DEPred=-7.92D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 4.03D-02 DXNew= 1.1470D-01 1.2086D-01 Trust test= 1.03D+00 RLast= 4.03D-02 DXMaxT set to 1.15D-01 The second derivative matrix: rAH dih rAH 0.00063 dih 0.00021 0.00053 Eigenvalues --- 0.00037 0.00079 RFO step: Lambda=-1.84796352D-04 EMin= 3.66618753D-04 Quartic linear search produced a step of 2.00000. Maximum step size ( 0.115) exceeded in Quadratic search. -- Step size scaled by 0.208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.62758 -0.00038 -0.02296 -0.09942 -0.12238 5.50520 dih -3.40061 -0.00009 -0.07723 0.05722 -0.02002 -3.42063 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000274 0.000300 YES Maximum Displacement 0.122380 0.001800 NO RMS Displacement 0.087686 0.001200 NO Predicted change in Energy=-4.275638D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -195.988( 30) 0 11 10 O 4 2.913226( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.270406 -0.503044 -0.632927 11 8 0 -1.360403 -0.788240 -3.698452 12 1 0 -2.220070 -1.124434 -3.951788 13 1 0 -0.890250 -0.683823 -4.525668 --------------------------------------------------------------------- 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 X 1.480700 1.898177 1.620950 1.000000 2.895266 11 O 4.005230 4.472257 4.480574 2.913226 4.744189 12 H 4.653094 5.060068 4.993823 3.580046 5.550121 13 H 4.653094 5.140430 5.221283 3.580046 5.161908 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 X 3.630371 3.244100 3.610089 3.778365 0.000000 11 O 5.804683 4.703631 4.706031 5.067016 3.080078 12 H 6.579537 5.515615 5.604896 5.920454 3.507539 13 H 6.253725 5.045687 4.912087 5.321590 3.915435 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.659075 1.142025 -0.228576 2 1 0 0.903431 1.273755 -1.288129 3 1 0 0.733478 2.119447 0.256484 4 1 0 -0.371440 0.788293 -0.155176 5 6 0 1.599352 0.138373 0.418615 6 1 0 2.639093 0.490897 0.360526 7 1 0 1.355568 0.011783 1.475877 8 8 0 1.471463 -1.167085 -0.148908 9 1 0 1.729618 -1.096467 -1.083716 10 8 0 -3.120624 -0.155384 0.040640 11 1 0 -3.923848 0.349937 -0.084708 12 1 0 -3.423182 -1.040274 0.244749 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0634411 1.8341466 1.6074347 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 120.8689609505 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) = -230.085666808 A.U. after 9 cycles Convg = 0.5010D-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 -0.004184699 0.000496614 -0.002997848 2 1 0.001677869 -0.004697135 -0.001448490 3 1 0.001917045 0.003997253 -0.003036792 4 1 0.000910272 0.001066021 0.005821392 5 6 0.010549700 0.001785080 -0.006658188 6 1 -0.001515698 -0.000016129 -0.007990717 7 1 -0.003434045 0.005931064 0.002910206 8 8 -0.016370330 0.012601399 0.023581511 9 1 0.010562122 -0.021114454 -0.010553589 10 8 -0.005652233 -0.003272943 -0.013756456 11 1 0.008952256 0.003608054 0.004115668 12 1 -0.003412259 -0.000384824 0.010013302 ------------------------------------------------------------------- Cartesian Forces: Max 0.023581511 RMS 0.008340894 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004153( 1) 0.000552( 14) -0.003021( 27) 2 H 0.001678( 2) -0.004697( 15) -0.001448( 28) 3 H 0.001917( 3) 0.003997( 16) -0.003037( 29) 4 H 0.000769( 4) 0.000933( 17) 0.006222( 30) 5 C 0.010547( 5) 0.001813( 18) -0.006663( 31) 6 H -0.001516( 6) -0.000016( 19) -0.007991( 32) 7 H -0.003434( 7) 0.005931( 20) 0.002910( 33) 8 O -0.016370( 8) 0.012601( 21) 0.023582( 34) 9 H 0.010562( 9) -0.021114( 22) -0.010554( 35) X 4 0.000000( 10) 1 -0.000133( 23) 5 -0.000077( 36) 0 10 O 4 -0.000296( 11) 10 -0.000133( 24) 1 -0.000172( 37) 0 11 H 11 -0.010397( 12) 4 -0.002565( 25) 10 -0.000019( 38) 0 12 H 11 -0.010372( 13) 4 -0.003832( 26) 10 -0.000058( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023581511 RMS 0.007666006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 16 17 18 DE= -4.31D-05 DEPred=-4.28D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.9291D-01 3.7202D-01 Trust test= 1.01D+00 RLast= 1.24D-01 DXMaxT set to 1.93D-01 The second derivative matrix: rAH dih rAH 0.00065 dih 0.00006 0.00044 Linear search step of 0.248 exceeds DXMaxT= 0.193 but not scaled. 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 5.50520 -0.00030 -0.24476 0.00000 -0.24476 5.26044 dih -3.42063 -0.00008 -0.04004 0.00000 -0.04004 -3.46067 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000217 0.000300 YES Maximum Displacement 0.244761 0.001800 NO RMS Displacement 0.175372 0.001200 NO Predicted change in Energy=-5.516459D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -198.282( 30) 0 11 10 O 4 2.783704( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.255958 -0.540277 -0.630148 11 8 0 -1.317348 -0.762620 -3.579013 12 1 0 -2.166078 -1.126998 -3.830246 13 1 0 -0.858132 -0.630019 -4.408331 --------------------------------------------------------------------- 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 X 1.480700 1.919342 1.604102 1.000000 2.889440 11 O 3.875708 4.346388 4.354656 2.783704 4.620845 12 H 4.525347 4.940009 4.861363 3.453561 5.428760 13 H 4.525347 5.010100 5.102808 3.453561 5.036259 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 X 3.625564 3.226418 3.614598 3.792186 0.000000 11 O 5.679301 4.588861 4.595925 4.956323 2.957872 12 H 6.455404 5.396031 5.501232 5.819768 3.378340 13 H 6.127301 4.932270 4.788316 5.194116 3.800130 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.609567 1.137719 -0.231704 2 1 0 0.849737 1.268806 -1.292293 3 1 0 0.672113 2.117806 0.249640 4 1 0 -0.415998 0.770637 -0.154623 5 6 0 1.564539 0.148980 0.416924 6 1 0 2.599381 0.515033 0.355137 7 1 0 1.324868 0.023033 1.475202 8 8 0 1.452671 -1.160120 -0.145570 9 1 0 1.707733 -1.089501 -1.081227 10 8 0 -3.030337 -0.165115 0.041869 11 1 0 -3.840554 0.335506 -0.053824 12 1 0 -3.320591 -1.059630 0.220273 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1175485 1.9303676 1.6823376 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 121.7121154601 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) = -230.085716373 A.U. after 10 cycles Convg = 0.3466D-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 -0.004235253 0.000453055 -0.003245241 2 1 0.001699558 -0.004650279 -0.001362541 3 1 0.001946224 0.003989324 -0.002946349 4 1 0.000984315 0.001113740 0.006033051 5 6 0.010422987 0.001734438 -0.006520967 6 1 -0.001445667 0.000002644 -0.007991281 7 1 -0.003428621 0.005923880 0.002898262 8 8 -0.016287619 0.012682475 0.023503178 9 1 0.010535652 -0.021142434 -0.010537910 10 8 -0.005783399 -0.003348982 -0.014002755 11 1 0.008818627 0.003867210 0.004118743 12 1 -0.003226803 -0.000625071 0.010053809 ------------------------------------------------------------------- Cartesian Forces: Max 0.023503178 RMS 0.008345481 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004254( 1) 0.000511( 14) -0.003251( 27) 2 H 0.001700( 2) -0.004650( 15) -0.001363( 28) 3 H 0.001946( 3) 0.003989( 16) -0.002946( 29) 4 H 0.000814( 4) 0.000928( 17) 0.006212( 30) 5 C 0.010421( 5) 0.001755( 18) -0.006525( 31) 6 H -0.001446( 6) 0.000003( 19) -0.007991( 32) 7 H -0.003429( 7) 0.005924( 20) 0.002898( 33) 8 O -0.016288( 8) 0.012682( 21) 0.023503( 34) 9 H 0.010536( 9) -0.021142( 22) -0.010538( 35) X 4 0.000000( 10) 1 -0.000031( 23) 5 -0.000058( 36) 0 10 O 4 -0.000072( 11) 10 -0.000031( 24) 1 -0.000189( 37) 0 11 H 11 -0.010372( 12) 4 -0.002621( 25) 10 -0.000026( 38) 0 12 H 11 -0.010345( 13) 4 -0.003986( 26) 10 -0.000032( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023503178 RMS 0.007653139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 18 19 The second derivative matrix: rAH dih rAH 0.00090 dih 0.00006 0.00043 Eigenvalues --- 0.00043 0.00091 RFO step: Lambda=-5.83402206D-06 EMin= 4.26749792D-04 Quartic linear search produced a step of 0.28243. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.26044 -0.00007 -0.06913 0.01592 -0.05320 5.20724 dih -3.46067 -0.00006 -0.01131 -0.11501 -0.12632 -3.58699 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.126321 0.001800 NO RMS Displacement 0.096921 0.001200 NO Predicted change in Energy=-6.016874D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -205.519( 30) 0 11 10 O 4 2.755550( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.201419 -0.654027 -0.625409 11 8 0 -1.307989 -0.757052 -3.553051 12 1 0 -2.115437 -1.207532 -3.800696 13 1 0 -0.890056 -0.538348 -4.385956 --------------------------------------------------------------------- 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 X 1.480700 1.985703 1.555245 1.000000 2.866063 11 O 3.847555 4.319057 4.327314 2.755550 4.594079 12 H 4.497592 4.932547 4.821373 3.426098 5.393511 13 H 4.497592 4.963378 5.087741 3.426098 5.018577 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 X 3.606428 3.164883 3.621742 3.829132 0.000000 11 O 5.652072 4.564019 4.572127 4.932384 2.931392 12 H 6.420744 5.344069 5.481926 5.814905 3.350260 13 H 6.107949 4.936053 4.757905 5.147425 3.775188 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.598722 1.135389 -0.238655 2 1 0 0.838296 1.260302 -1.300124 3 1 0 0.658375 2.118772 0.236290 4 1 0 -0.425707 0.765699 -0.158978 5 6 0 1.556819 0.153800 0.416196 6 1 0 2.590531 0.522589 0.351816 7 1 0 1.317728 0.034013 1.475320 8 8 0 1.448831 -1.159266 -0.137747 9 1 0 1.703504 -1.093961 -1.073896 10 8 0 -3.010737 -0.167172 0.042080 11 1 0 -3.820044 0.343941 0.037850 12 1 0 -3.300684 -1.074978 0.131808 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1296604 1.9524258 1.6990437 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 121.9015306325 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) = -230.085719208 A.U. after 10 cycles Convg = 0.8719D-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 -0.004237596 0.000454009 -0.003310598 2 1 0.001697455 -0.004644346 -0.001340291 3 1 0.001951907 0.003988299 -0.002918629 4 1 0.001004873 0.001126806 0.006087920 5 6 0.010398749 0.001688682 -0.006484894 6 1 -0.001429780 0.000013533 -0.007991561 7 1 -0.003430972 0.005931642 0.002890243 8 8 -0.016286297 0.012726635 0.023464735 9 1 0.010536840 -0.021148604 -0.010514194 10 8 -0.005822146 -0.003358774 -0.014062228 11 1 0.008417812 0.004689563 0.004086028 12 1 -0.002800845 -0.001467446 0.010093468 ------------------------------------------------------------------- Cartesian Forces: Max 0.023464735 RMS 0.008346983 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004279( 1) 0.000575( 14) -0.003322( 27) 2 H 0.001697( 2) -0.004644( 15) -0.001340( 28) 3 H 0.001952( 3) 0.003988( 16) -0.002919( 29) 4 H 0.000839( 4) 0.000887( 17) 0.006213( 30) 5 C 0.010400( 5) 0.001670( 18) -0.006482( 31) 6 H -0.001430( 6) 0.000014( 19) -0.007992( 32) 7 H -0.003431( 7) 0.005932( 20) 0.002890( 33) 8 O -0.016286( 8) 0.012727( 21) 0.023465( 34) 9 H 0.010537( 9) -0.021149( 22) -0.010514( 35) X 4 0.000000( 10) 1 -0.000026( 23) 5 0.000050( 36) 0 10 O 4 -0.000013( 11) 10 -0.000026( 24) 1 -0.000209( 37) 0 11 H 11 -0.010365( 12) 4 -0.002630( 25) 10 -0.000037( 38) 0 12 H 11 -0.010341( 13) 4 -0.004019( 26) 10 0.000087( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023464735 RMS 0.007650323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 18 19 20 DE= -2.84D-06 DEPred=-6.02D-06 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.37D-01 DXMaxT set to 1.93D-01 The second derivative matrix: rAH dih rAH 0.00091 dih 0.00015 0.00076 Eigenvalues --- 0.00066 0.00100 RFO step: Lambda=-1.68871310D-06 EMin= 6.63392825D-04 Quartic linear search produced a step of -0.32892. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.20724 -0.00001 0.01750 -0.04049 -0.02299 5.18424 dih -3.58699 0.00005 0.04155 0.02622 0.06777 -3.51922 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.067771 0.001800 NO RMS Displacement 0.050604 0.001200 NO Predicted change in Energy=-1.960986D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -201.636( 30) 0 11 10 O 4 2.743383( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.232343 -0.593764 -0.627188 11 8 0 -1.303945 -0.754645 -3.541831 12 1 0 -2.134800 -1.159509 -3.790823 13 1 0 -0.862604 -0.581557 -4.373390 --------------------------------------------------------------------- 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 X 1.480700 1.950211 1.580598 1.000000 2.879542 11 O 3.835388 4.307249 4.315501 2.743383 4.582517 12 H 4.485600 4.910006 4.815544 3.414232 5.387784 13 H 4.485600 4.962333 5.070363 3.414232 5.000714 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 X 3.617437 3.198967 3.619249 3.810578 0.000000 11 O 5.640307 4.553295 4.561857 4.922052 2.919957 12 H 6.413973 5.348947 5.470812 5.795667 3.338126 13 H 6.090955 4.907994 4.747976 5.146572 3.764423 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.593956 1.135768 -0.235113 2 1 0 0.832897 1.264321 -1.296290 3 1 0 0.652527 2.117736 0.242885 4 1 0 -0.429951 0.764483 -0.156147 5 6 0 1.553631 0.153394 0.416240 6 1 0 2.586828 0.523741 0.352564 7 1 0 1.315164 0.029974 1.475088 8 8 0 1.447123 -1.158072 -0.141768 9 1 0 1.701297 -1.089499 -1.077819 10 8 0 -3.002257 -0.168275 0.042237 11 1 0 -3.814083 0.336046 -0.010971 12 1 0 -3.289125 -1.070999 0.180180 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1355032 1.9618119 1.7065020 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 121.9841639530 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) = -230.085720558 A.U. after 9 cycles Convg = 0.4625D-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 -0.004249155 0.000442875 -0.003332958 2 1 0.001704104 -0.004635910 -0.001331751 3 1 0.001955994 0.003986636 -0.002912044 4 1 0.001013823 0.001132600 0.006114998 5 6 0.010381872 0.001702761 -0.006470782 6 1 -0.001421660 0.000011663 -0.007991876 7 1 -0.003428109 0.005925122 0.002892127 8 8 -0.016267787 0.012720164 0.023466612 9 1 0.010529890 -0.021151472 -0.010524353 10 8 -0.005831615 -0.003372107 -0.014092093 11 1 0.008638143 0.004250498 0.004101152 12 1 -0.003025500 -0.001012833 0.010080968 ------------------------------------------------------------------- Cartesian Forces: Max 0.023466612 RMS 0.008347532 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004291( 1) 0.000526( 14) -0.003336( 27) 2 H 0.001704( 2) -0.004636( 15) -0.001332( 28) 3 H 0.001956( 3) 0.003987( 16) -0.002912( 29) 4 H 0.000837( 4) 0.000911( 17) 0.006208( 30) 5 C 0.010382( 5) 0.001706( 18) -0.006471( 31) 6 H -0.001422( 6) 0.000012( 19) -0.007992( 32) 7 H -0.003428( 7) 0.005925( 20) 0.002892( 33) 8 O -0.016268( 8) 0.012720( 21) 0.023467( 34) 9 H 0.010530( 9) -0.021151( 22) -0.010524( 35) X 4 0.000000( 10) 1 0.000001( 23) 5 -0.000010( 36) 0 10 O 4 0.000016( 11) 10 0.000001( 24) 1 -0.000203( 37) 0 11 H 11 -0.010363( 12) 4 -0.002634( 25) 10 -0.000032( 38) 0 12 H 11 -0.010336( 13) 4 -0.004034( 26) 10 0.000022( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023466612 RMS 0.007648639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 19 20 21 DE= -1.35D-06 DEPred=-1.96D-06 R= 6.88D-01 SS= 1.41D+00 RLast= 7.16D-02 DXNew= 3.2443D-01 2.1469D-01 Trust test= 6.88D-01 RLast= 7.16D-02 DXMaxT set to 2.15D-01 The second derivative matrix: rAH dih rAH 0.00106 dih 0.00001 0.00092 Eigenvalues --- 0.00092 0.00106 RFO step: Lambda=-1.05726803D-07 EMin= 9.15034507D-04 Quartic linear search produced a step of -0.21572. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.18424 0.00002 0.00496 0.00936 0.01432 5.19856 dih -3.51922 -0.00001 -0.01462 0.00364 -0.01098 -3.53019 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.014317 0.001800 NO RMS Displacement 0.012756 0.001200 NO Predicted change in Energy=-1.784391D-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 X 4 1.000000( 9) 1 90.000( 20) 5 -202.265( 30) 0 11 10 O 4 2.750959( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.227593 -0.603650 -0.626780 11 8 0 -1.306463 -0.756144 -3.548817 12 1 0 -2.133722 -1.168492 -3.797500 13 1 0 -0.868718 -0.575572 -4.380685 --------------------------------------------------------------------- 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 X 1.480700 1.955981 1.576352 1.000000 2.877505 11 O 3.842964 4.314601 4.322857 2.750959 4.589716 12 H 4.493067 4.919095 4.822005 3.421620 5.393909 13 H 4.493067 4.967892 5.078498 3.421620 5.009084 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 X 3.615770 3.193613 3.619863 3.813783 0.000000 11 O 5.647632 4.559971 4.568251 4.928485 2.927077 12 H 6.420396 5.353041 5.477262 5.803490 3.345682 13 H 6.099215 4.917727 4.754698 5.151791 3.771125 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.596903 1.135897 -0.235630 2 1 0 0.836144 1.263812 -1.296816 3 1 0 0.656192 2.118016 0.241969 4 1 0 -0.427322 0.765484 -0.156696 5 6 0 1.555654 0.153008 0.416308 6 1 0 2.589166 0.522482 0.352667 7 1 0 1.316893 0.030225 1.475164 8 8 0 1.448173 -1.158603 -0.141172 9 1 0 1.702574 -1.090628 -1.077205 10 8 0 -3.007534 -0.167653 0.042153 11 1 0 -3.818719 0.338464 -0.003188 12 1 0 -3.295383 -1.071237 0.172194 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1320257 1.9559069 1.7018875 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 121.9326986366 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) = -230.085720714 A.U. after 8 cycles Convg = 0.4501D-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 -0.004244716 0.000447027 -0.003317306 2 1 0.001701897 -0.004639729 -0.001337504 3 1 0.001953947 0.003987328 -0.002917623 4 1 0.001008090 0.001128926 0.006098550 5 6 0.010390795 0.001702260 -0.006479806 6 1 -0.001426448 0.000011195 -0.007991781 7 1 -0.003428953 0.005926677 0.002892340 8 8 -0.016274778 0.012717754 0.023469807 9 1 0.010532270 -0.021149700 -0.010523267 10 8 -0.005823560 -0.003365924 -0.014074375 11 1 0.008605669 0.004323228 0.004097274 12 1 -0.002994213 -0.001089040 0.010083692 ------------------------------------------------------------------- Cartesian Forces: Max 0.023469807 RMS 0.008347107 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004285( 1) 0.000537( 14) -0.003322( 27) 2 H 0.001702( 2) -0.004640( 15) -0.001338( 28) 3 H 0.001954( 3) 0.003987( 16) -0.002918( 29) 4 H 0.000836( 4) 0.000907( 17) 0.006210( 30) 5 C 0.010391( 5) 0.001702( 18) -0.006480( 31) 6 H -0.001426( 6) 0.000011( 19) -0.007992( 32) 7 H -0.003429( 7) 0.005927( 20) 0.002892( 33) 8 O -0.016275( 8) 0.012718( 21) 0.023470( 34) 9 H 0.010532( 9) -0.021150( 22) -0.010523( 35) X 4 0.000000( 10) 1 -0.000008( 23) 5 0.000000( 36) 0 10 O 4 -0.000002( 11) 10 -0.000008( 24) 1 -0.000203( 37) 0 11 H 11 -0.010364( 12) 4 -0.002631( 25) 10 -0.000032( 38) 0 12 H 11 -0.010338( 13) 4 -0.004026( 26) 10 0.000033( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023469807 RMS 0.007649554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 20 21 22 DE= -1.56D-07 DEPred=-1.78D-07 R= 8.75D-01 Trust test= 8.75D-01 RLast= 1.80D-02 DXMaxT set to 2.15D-01 The second derivative matrix: rAH dih rAH 0.00119 dih -0.00006 0.00089 Eigenvalues --- 0.00088 0.00120 RFO step: Lambda= 0.00000000D+00 EMin= 8.78794383D-04 Quartic linear search produced a step of -0.07666. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.19856 0.00000 -0.00110 -0.00033 -0.00142 5.19713 dih -3.53019 0.00000 0.00084 -0.00054 0.00030 -3.52989 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001425 0.001800 YES RMS Displacement 0.001030 0.001200 YES Predicted change in Energy=-1.283172D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rAH 2.751 -DE/DX = 0.0 ! ! dih -202.2651 -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 X 4 1.000000( 9) 1 90.000( 20) 5 -202.265( 30) 0 11 10 O 4 2.750959( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 4 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 4 127.740( 23) 10 180.000( 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 -1.227593 -0.603650 -0.626780 11 8 0 -1.306463 -0.756144 -3.548817 12 1 0 -2.133722 -1.168492 -3.797500 13 1 0 -0.868718 -0.575572 -4.380685 --------------------------------------------------------------------- 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 X 1.480700 1.955981 1.576352 1.000000 2.877505 11 O 3.842964 4.314601 4.322857 2.750959 4.589716 12 H 4.493067 4.919095 4.822005 3.421620 5.393909 13 H 4.493067 4.967892 5.078498 3.421620 5.009084 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 X 3.615770 3.193613 3.619863 3.813783 0.000000 11 O 5.647632 4.559971 4.568251 4.928485 2.927077 12 H 6.420396 5.353041 5.477262 5.803490 3.345682 13 H 6.099215 4.917727 4.754698 5.151791 3.771125 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 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 0.596903 1.135897 -0.235630 2 1 0 0.836144 1.263812 -1.296816 3 1 0 0.656192 2.118016 0.241969 4 1 0 -0.427322 0.765484 -0.156696 5 6 0 1.555654 0.153008 0.416308 6 1 0 2.589166 0.522482 0.352667 7 1 0 1.316893 0.030225 1.475164 8 8 0 1.448173 -1.158603 -0.141172 9 1 0 1.702574 -1.090628 -1.077205 10 8 0 -3.007534 -0.167653 0.042153 11 1 0 -3.818719 0.338464 -0.003188 12 1 0 -3.295383 -1.071237 0.172194 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1320257 1.9559069 1.7018875 ********************************************************************** 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 -- -20.56289 -20.54719 -11.26379 -11.20275 -1.34377 Alpha occ. eigenvalues -- -1.33708 -0.99702 -0.83109 -0.70879 -0.66974 Alpha occ. eigenvalues -- -0.60610 -0.58931 -0.57450 -0.52530 -0.50972 Alpha occ. eigenvalues -- -0.50010 -0.46678 -0.42703 Alpha virt. eigenvalues -- 0.20564 0.23106 0.28617 0.30383 0.30709 Alpha virt. eigenvalues -- 0.32174 0.33533 0.37090 0.41157 0.43493 Alpha virt. eigenvalues -- 0.73962 0.76497 0.80247 0.82281 0.91083 Alpha virt. eigenvalues -- 0.93037 1.02175 1.07235 1.09059 1.14396 Alpha virt. eigenvalues -- 1.15933 1.16605 1.17259 1.19015 1.20842 Alpha virt. eigenvalues -- 1.22536 1.27465 1.31319 1.37928 1.42178 Alpha virt. eigenvalues -- 1.43270 1.45309 1.63291 1.73481 1.79527 Alpha virt. eigenvalues -- 1.84735 2.03176 2.04588 2.05350 2.06537 Alpha virt. eigenvalues -- 2.12445 2.23107 2.28840 2.42636 2.48413 Alpha virt. eigenvalues -- 2.55369 2.62451 2.63765 2.71308 2.75861 Alpha virt. eigenvalues -- 2.86072 2.94524 3.00072 3.19417 4.00384 Alpha virt. eigenvalues -- 4.15126 4.62469 4.84111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190242 0.382941 0.372027 0.385868 0.341828 -0.054679 2 H 0.382941 0.565735 -0.027541 -0.026249 -0.037330 -0.004484 3 H 0.372027 -0.027541 0.555112 -0.021119 -0.032808 0.001060 4 H 0.385868 -0.026249 -0.021119 0.465003 -0.032369 0.004307 5 C 0.341828 -0.037330 -0.032808 -0.032369 4.756892 0.396686 6 H -0.054679 -0.004484 0.001060 0.004307 0.396686 0.603019 7 H -0.043984 0.004284 -0.000932 -0.004094 0.407913 -0.038493 8 O -0.050112 -0.000803 0.003158 0.001729 0.217311 -0.036780 9 H -0.003705 0.003638 -0.000049 -0.000426 -0.027431 -0.004803 10 O -0.001802 0.000013 0.000011 0.007141 0.000028 0.000000 11 H 0.000081 -0.000001 -0.000001 -0.000222 -0.000001 0.000000 12 H 0.000077 -0.000001 0.000000 -0.000212 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.043984 -0.050112 -0.003705 -0.001802 0.000081 0.000077 2 H 0.004284 -0.000803 0.003638 0.000013 -0.000001 -0.000001 3 H -0.000932 0.003158 -0.000049 0.000011 -0.000001 0.000000 4 H -0.004094 0.001729 -0.000426 0.007141 -0.000222 -0.000212 5 C 0.407913 0.217311 -0.027431 0.000028 -0.000001 -0.000003 6 H -0.038493 -0.036780 -0.004803 0.000000 0.000000 0.000000 7 H 0.540030 -0.038125 0.005919 0.000004 0.000000 0.000000 8 O -0.038125 8.385795 0.255848 -0.000002 0.000000 0.000002 9 H 0.005919 0.255848 0.343623 0.000000 0.000000 0.000000 10 O 0.000004 -0.000002 0.000000 8.329180 0.264223 0.265106 11 H 0.000000 0.000000 0.000000 0.264223 0.320593 -0.018235 12 H 0.000000 0.000002 0.000000 0.265106 -0.018235 0.315973 Mulliken atomic charges: 1 1 C -0.518780 2 H 0.139799 3 H 0.151083 4 H 0.220645 5 C 0.009284 6 H 0.134169 7 H 0.167479 8 O -0.738021 9 H 0.427386 10 O -0.863902 11 H 0.433564 12 H 0.437294 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007253 5 C 0.310932 8 O -0.310634 10 O 0.006956 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 685.8898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9405 Y= 0.8185 Z= -0.7162 Tot= 2.2245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5364 YY= -26.9571 ZZ= -24.6072 XY= 4.1493 XZ= -2.7060 YZ= 1.3057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4972 YY= -5.9235 ZZ= -3.5737 XY= 4.1493 XZ= -2.7060 YZ= 1.3057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.8288 YYY= -5.0309 ZZZ= -2.8854 XYY= -15.1127 XXY= -6.1029 XXZ= -2.5446 XZZ= 2.7726 YZZ= -4.6865 YYZ= -1.1323 XYZ= 4.5409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -286.3309 YYYY= -151.2547 ZZZZ= -47.8791 XXXY= 16.5471 XXXZ= -18.4452 YYYX= 10.2743 YYYZ= 5.4761 ZZZX= -7.3198 ZZZY= 3.8950 XXYY= -102.8600 XXZZ= -108.0649 YYZZ= -31.0962 XXYZ= 1.5904 YYXZ= -5.5583 ZZXY= -5.3064 N-N= 1.219326986366D+02 E-N=-7.862584129812D+02 KE= 2.295474757230D+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-DON-H13\\0,1\C,0,-0. 0289999992,0.0040000002,-0.0049999999\H,0,-0.4970000088,0.9330000281,0 .3379999995\H,0,-0.3470000029,-0.7990000248,0.6660000086\H,0,-0.391999 9897,-0.2119999975,-1.0119999647\C,0,1.4850000143,0.1379999965,-0.0170 000009\H,0,1.8619999886,0.3440000117,0.9950000048\H,0,1.949000001,-0.7 910000086,-0.3560000062\O,0,1.9329999685,1.1330000162,-0.9399999976\H, 0,1.574000001,1.9839999676,-0.6359999776\X,4,1.,1,90.,5,dih,0\O,4,rAH, 10,90.,1,180.,0\H,11,0.9572,4,127.74,10,0.,0\H,11,0.9572,4,127.74,10,1 80.,0\\rAH=2.75095933\dih=-202.26511233\\Version=AM64L-G09RevA.01\Stat e=1-A\HF=-230.0857207\RMSD=4.501e-09\RMSF=8.347e-03\Dipole=-0.8059276, -0.1182196,-0.3200921\Quadrupole=-3.7890002,-1.1548955,4.9438957,1.034 3525,4.7134036,3.0511718\PG=C01 [X(C2H8O2)]\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 1 minutes 20.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 31 15:10:01 2015.