Entering Gaussian System, Link 0=g09 Input=ETOH-DON-H21.com Output=ETOH-DON-H21.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107759/Gau-12058.inp -scrdir=/scratch/cmayne2/107759/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12067. 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-H21.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-H21 --------------------------------------------------------------- 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 H6 1. C5 90. O8 dih 0 Ow H6 rAH x 90. C5 180. 0 H1w Ow 0.9572 H6 127.74 x 0. 0 H2w Ow 0.9572 H6 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 6 1.000000( 9) 5 90.000( 20) 8 0.000( 30) 0 11 10 O 6 2.000000( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.328362 1.160656 0.655030 11 8 0 2.547820 0.718745 2.835982 12 1 0 3.101738 1.446692 3.117941 13 1 0 2.395712 0.210356 3.632622 --------------------------------------------------------------------- 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 2.707517 2.852193 3.316313 3.473261 1.486173 11 O 3.901544 3.944205 3.923310 4.931105 3.099413 12 H 4.651413 4.576338 4.790506 5.658081 3.762230 13 H 4.376541 4.443482 4.164387 5.433437 3.762230 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 1.000000 2.230484 1.643532 1.706961 0.000000 11 O 2.000000 3.581434 3.848071 3.821499 2.236068 12 H 2.694394 4.290028 4.234530 4.088369 2.597279 13 H 2.694394 4.136590 4.687670 4.694908 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 -1.267068 1.166431 -0.177474 2 1 0 -1.100535 1.207030 -1.259293 3 1 0 -0.869989 2.088011 0.257489 4 1 0 -2.343259 1.125198 0.003042 5 6 0 -0.592988 -0.055860 0.424120 6 1 0 0.493160 -0.018217 0.258060 7 1 0 -0.757736 -0.091733 1.503392 8 8 0 -1.142636 -1.277375 -0.074326 9 1 0 -0.968117 -1.297471 -1.030692 10 8 0 2.469027 0.050263 -0.044027 11 1 0 3.021626 -0.612236 -0.458709 12 1 0 3.074054 0.752884 0.193667 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4238801 2.8394249 2.2761341 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 128.2052693585 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) = -230.081600436 A.U. after 12 cycles Convg = 0.6761D-08 -V/T = 2.0021 ********************************************************************** 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 -- -20.57634 -20.53653 -11.24267 -11.20212 -1.35897 Alpha occ. eigenvalues -- -1.32632 -0.99006 -0.82220 -0.72320 -0.66326 Alpha occ. eigenvalues -- -0.60082 -0.59537 -0.57343 -0.52296 -0.51477 Alpha occ. eigenvalues -- -0.50411 -0.45429 -0.41160 Alpha virt. eigenvalues -- 0.19587 0.24224 0.28555 0.29335 0.31351 Alpha virt. eigenvalues -- 0.33108 0.34648 0.41527 0.43134 0.46166 Alpha virt. eigenvalues -- 0.74643 0.77050 0.80516 0.83154 0.90867 Alpha virt. eigenvalues -- 0.93724 1.02218 1.10102 1.13974 1.14526 Alpha virt. eigenvalues -- 1.16619 1.18312 1.19284 1.20725 1.22813 Alpha virt. eigenvalues -- 1.25393 1.27868 1.31570 1.37069 1.42050 Alpha virt. eigenvalues -- 1.44320 1.56074 1.65922 1.74978 1.81685 Alpha virt. eigenvalues -- 1.86462 2.01639 2.04473 2.06638 2.12227 Alpha virt. eigenvalues -- 2.19113 2.25825 2.29961 2.44242 2.49381 Alpha virt. eigenvalues -- 2.55939 2.60828 2.64630 2.72871 2.76720 Alpha virt. eigenvalues -- 2.87407 2.93069 3.01164 3.21150 4.08102 Alpha virt. eigenvalues -- 4.16327 4.64641 4.89276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.164191 0.384999 0.373412 0.385822 0.334164 -0.048096 2 H 0.384999 0.564943 -0.026972 -0.030514 -0.036528 -0.004313 3 H 0.373412 -0.026972 0.556708 -0.024561 -0.031247 0.000602 4 H 0.385822 -0.030514 -0.024561 0.536655 -0.035654 0.004272 5 C 0.334164 -0.036528 -0.031247 -0.035654 4.834568 0.403697 6 H -0.048096 -0.004313 0.000602 0.004272 0.403697 0.484405 7 H -0.046487 0.004420 -0.000832 -0.004601 0.404522 -0.034736 8 O -0.050692 -0.000779 0.003157 0.002180 0.205013 -0.030295 9 H -0.003939 0.003760 -0.000052 -0.000474 -0.028232 -0.004610 10 O 0.000641 0.000105 0.000010 -0.000006 -0.012809 -0.005417 11 H -0.000029 -0.000004 0.000000 0.000000 0.000629 0.000828 12 H -0.000051 -0.000006 0.000007 0.000001 0.000638 0.000853 7 8 9 10 11 12 1 C -0.046487 -0.050692 -0.003939 0.000641 -0.000029 -0.000051 2 H 0.004420 -0.000779 0.003760 0.000105 -0.000004 -0.000006 3 H -0.000832 0.003157 -0.000052 0.000010 0.000000 0.000007 4 H -0.004601 0.002180 -0.000474 -0.000006 0.000000 0.000001 5 C 0.404522 0.205013 -0.028232 -0.012809 0.000629 0.000638 6 H -0.034736 -0.030295 -0.004610 -0.005417 0.000828 0.000853 7 H 0.558724 -0.039149 0.006177 0.000399 -0.000018 -0.000028 8 O -0.039149 8.401588 0.255320 0.000190 -0.000028 -0.000007 9 H 0.006177 0.255320 0.349530 0.000104 -0.000007 -0.000003 10 O 0.000399 0.000190 0.000104 8.356547 0.263342 0.262928 11 H -0.000018 -0.000028 -0.000007 0.263342 0.311240 -0.017040 12 H -0.000028 -0.000007 -0.000003 0.262928 -0.017040 0.312953 Mulliken atomic charges: 1 1 C -0.493935 2 H 0.140888 3 H 0.149770 4 H 0.166881 5 C -0.038761 6 H 0.232811 7 H 0.151610 8 O -0.746498 9 H 0.422425 10 O -0.866033 11 H 0.441086 12 H 0.439756 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036396 5 C 0.345660 8 O -0.324073 10 O 0.014810 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 537.7368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7112 Y= 1.4680 Z= -1.3434 Tot= 4.2110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.4046 YY= -27.7683 ZZ= -24.2356 XY= -1.6055 XZ= -0.2634 YZ= 3.4090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3982 YY= -4.9655 ZZ= -1.4327 XY= -1.6055 XZ= -0.2634 YZ= 3.4090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 64.4482 YYY= -1.1045 ZZZ= -3.3670 XYY= 13.6547 XXY= 3.2783 XXZ= -4.6390 XZZ= 1.5248 YZZ= -5.0089 YYZ= -2.9817 XYZ= 1.3693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.5160 YYYY= -168.2222 ZZZZ= -47.2036 XXXY= 9.0419 XXXZ= -12.8523 YYYX= 5.4476 YYYZ= 9.0944 ZZZX= 0.6778 ZZZY= 5.1964 XXYY= -86.7963 XXZZ= -76.3614 YYZZ= -32.1335 XXYZ= 13.1204 YYXZ= 2.0433 ZZXY= 4.8058 N-N= 1.282052693585D+02 E-N=-7.989317107519D+02 KE= 2.295960159234D+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 -0.003304707 0.000577568 -0.003559239 2 1 0.001446550 -0.004808904 -0.001649055 3 1 0.001648324 0.003919826 -0.003307446 4 1 -0.000402942 0.000877827 0.005219253 5 6 0.012952983 0.000911385 0.002556971 6 1 -0.005822242 -0.002121591 -0.018788441 7 1 -0.003839525 0.004957299 0.001112323 8 8 -0.017152370 0.015133346 0.018127916 9 1 0.011186273 -0.021496722 -0.009576582 10 8 0.007495527 0.004878219 0.022936130 11 1 -0.005077277 -0.006929429 -0.004441662 12 1 0.000869406 0.004101175 -0.008630168 ------------------------------------------------------------------- Cartesian Forces: Max 0.022936130 RMS 0.009187226 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003305( 1) 0.000578( 14) -0.003559( 27) 2 H 0.001447( 2) -0.004809( 15) -0.001649( 28) 3 H 0.001648( 3) 0.003920( 16) -0.003307( 29) 4 H -0.000403( 4) 0.000878( 17) 0.005219( 30) 5 C 0.012935( 5) 0.000926( 18) 0.002561( 31) 6 H -0.002685( 6) 0.000027( 19) -0.008888( 32) 7 H -0.003840( 7) 0.004957( 20) 0.001112( 33) 8 O -0.016984( 8) 0.015020( 21) 0.018088( 34) 9 H 0.011186( 9) -0.021497( 22) -0.009577( 35) X 6 0.000000( 10) 5 0.000004( 23) 8 -0.000522( 36) 0 10 O 6 0.010591( 11) 10 0.000004( 24) 5 0.000581( 37) 0 11 H 11 -0.009516( 12) 6 -0.002981( 25) 10 -0.000712( 38) 0 12 H 11 -0.009499( 13) 6 -0.002432( 26) 10 0.000190( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021496722 RMS 0.007578058 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=-2.56478786D-03 EMin=-8.07553133D-18 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.77945 0.01059 0.00000 0.22550 0.22550 4.00496 dih 0.00000 -0.00052 0.00000 -0.19786 -0.19786 -0.19786 Item Value Threshold Converged? Maximum Force 0.010591 0.000450 NO RMS Force 0.007498 0.000300 NO Maximum Displacement 0.225503 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.396772D-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 6 1.000000( 9) 5 90.000( 20) 8 -11.336( 30) 0 11 10 O 6 2.119331( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.479552 1.037422 0.623792 11 8 0 2.588740 0.741105 2.945826 12 1 0 3.257102 1.375769 3.204139 13 1 0 2.322189 0.325997 3.766111 --------------------------------------------------------------------- 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 2.784991 2.992063 3.370998 3.533084 1.486173 11 O 4.012887 4.044672 4.023444 5.045553 3.218744 12 H 4.793620 4.743846 4.915417 5.797653 3.879195 13 H 4.455676 4.479757 4.242744 5.521468 3.879195 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 1.000000 2.141169 1.659307 1.817446 0.000000 11 O 2.119331 3.695763 3.960204 3.924788 2.343409 12 H 2.809120 4.368136 4.357301 4.236679 2.716110 13 H 2.809120 4.287045 4.790637 4.763123 3.225687 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 -1.296533 1.169113 -0.171341 2 1 0 -1.123658 1.217378 -1.251850 3 1 0 -0.900195 2.086663 0.272721 4 1 0 -2.373830 1.128678 0.002644 5 6 0 -0.628320 -0.058927 0.425070 6 1 0 0.458842 -0.022208 0.265572 7 1 0 -0.799385 -0.102452 1.503078 8 8 0 -1.177439 -1.275631 -0.085575 9 1 0 -0.997422 -1.289002 -1.041039 10 8 0 2.554557 0.048574 -0.041891 11 1 0 3.130333 -0.663811 -0.319777 12 1 0 3.137488 0.800094 0.066001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4185578 2.6758011 2.1672909 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 127.0392096872 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) = -230.083590593 A.U. after 11 cycles Convg = 0.6619D-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 -0.003394572 0.000656002 -0.003156540 2 1 0.001477944 -0.004837788 -0.001692850 3 1 0.001685271 0.003936080 -0.003342683 4 1 -0.000209335 0.000890430 0.005243730 5 6 0.013099966 0.001222561 0.001834976 6 1 -0.004668671 -0.001516956 -0.015724860 7 1 -0.003799621 0.005148992 0.001445446 8 8 -0.017303348 0.014624841 0.018843715 9 1 0.011219883 -0.021413873 -0.009569972 10 8 0.006306740 0.004190411 0.019557931 11 1 -0.006333809 -0.006269256 -0.004391990 12 1 0.001919549 0.003368555 -0.009046902 ------------------------------------------------------------------- Cartesian Forces: Max 0.021413873 RMS 0.008785921 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003395( 1) 0.000656( 14) -0.003157( 27) 2 H 0.001478( 2) -0.004838( 15) -0.001693( 28) 3 H 0.001685( 3) 0.003936( 16) -0.003343( 29) 4 H -0.000209( 4) 0.000890( 17) 0.005244( 30) 5 C 0.013131( 5) 0.001164( 18) 0.001836( 31) 6 H -0.002943( 6) -0.000077( 19) -0.009574( 32) 7 H -0.003800( 7) 0.005149( 20) 0.001445( 33) 8 O -0.017167( 8) 0.014534( 21) 0.018811( 34) 9 H 0.011220( 9) -0.021414( 22) -0.009570( 35) X 6 0.000000( 10) 5 0.000054( 23) 8 -0.000422( 36) 0 10 O 6 0.006523( 11) 10 0.000054( 24) 5 0.000629( 37) 0 11 H 11 -0.009765( 12) 6 -0.003231( 25) 10 -0.000593( 38) 0 12 H 11 -0.009748( 13) 6 -0.002451( 26) 10 0.000171( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021413873 RMS 0.007536033 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= -1.99D-03 DEPred=-1.40D-03 R= 1.42D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.42D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: rAH dih rAH 0.02893 dih 0.00608 0.00022 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 4.00496 0.00652 0.45101 0.00000 0.45101 4.45596 dih -0.19786 -0.00042 -0.39572 0.00000 -0.39572 -0.59358 Item Value Threshold Converged? Maximum Force 0.006523 0.000450 NO RMS Force 0.004622 0.000300 NO Maximum Displacement 0.451007 0.001800 NO RMS Displacement 0.424264 0.001200 NO Predicted change in Energy=-1.234534D-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 6 1.000000( 9) 5 90.000( 20) 8 -34.009( 30) 0 11 10 O 6 2.357994( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.704681 0.715646 0.605425 11 8 0 2.670580 0.785824 3.165512 12 1 0 3.509353 1.176920 3.409923 13 1 0 2.233618 0.614285 3.999701 --------------------------------------------------------------------- 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 2.889995 3.220174 3.407430 3.614695 1.486173 11 O 4.236877 4.248535 4.226703 5.275098 3.457407 12 H 5.055431 5.054411 5.128823 6.058304 4.113534 13 H 4.639991 4.578854 4.446405 5.717846 4.113534 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 1.000000 1.940457 1.777080 2.104352 0.000000 11 O 2.357994 3.925315 4.185665 4.133958 2.561276 12 H 3.039635 4.526542 4.626948 4.557023 2.953892 13 H 3.039635 4.585625 4.975950 4.878620 3.428306 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 -1.356499 1.174465 -0.153741 2 1 0 -1.172643 1.241997 -1.231401 3 1 0 -0.961573 2.082287 0.311087 4 1 0 -2.435615 1.134628 0.008730 5 6 0 -0.698398 -0.066686 0.426554 6 1 0 0.390424 -0.030867 0.278596 7 1 0 -0.880405 -0.129439 1.501819 8 8 0 -1.246428 -1.271847 -0.111878 9 1 0 -1.056889 -1.268267 -1.065587 10 8 0 2.725703 0.045959 -0.038740 11 1 0 3.342543 -0.685932 -0.030047 12 1 0 3.269340 0.816027 -0.205129 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4096696 2.3840953 1.9712941 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 124.9136392273 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) = -230.085546609 A.U. after 12 cycles Convg = 0.2601D-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 -0.003521925 0.000684638 -0.002540828 2 1 0.001505010 -0.004860975 -0.001765839 3 1 0.001748345 0.003985060 -0.003391440 4 1 0.000072809 0.000928484 0.005279261 5 6 0.013064702 0.001633575 0.000139254 6 1 -0.003361758 -0.000834043 -0.012197938 7 1 -0.003734616 0.005396080 0.001919796 8 8 -0.017534077 0.013830380 0.019924852 9 1 0.011305706 -0.021271706 -0.009602172 10 8 0.005159550 0.003469344 0.016094106 11 1 -0.008259837 -0.004141036 -0.004435616 12 1 0.003556090 0.001180201 -0.009423436 ------------------------------------------------------------------- Cartesian Forces: Max 0.021271706 RMS 0.008436403 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003522( 1) 0.000685( 14) -0.002541( 27) 2 H 0.001505( 2) -0.004861( 15) -0.001766( 28) 3 H 0.001748( 3) 0.003985( 16) -0.003391( 29) 4 H 0.000073( 4) 0.000928( 17) 0.005279( 30) 5 C 0.013241( 5) 0.001480( 18) 0.000105( 31) 6 H -0.003122( 6) -0.000146( 19) -0.009919( 32) 7 H -0.003735( 7) 0.005396( 20) 0.001920( 33) 8 O -0.017494( 8) 0.013804( 21) 0.019915( 34) 9 H 0.011306( 9) -0.021272( 22) -0.009602( 35) X 6 0.000000( 10) 5 0.000301( 23) 8 -0.000122( 36) 0 10 O 6 0.002309( 11) 10 0.000301( 24) 5 0.000562( 37) 0 11 H 11 -0.010062( 12) 6 -0.003505( 25) 10 -0.000288( 38) 0 12 H 11 -0.010047( 13) 6 -0.002479( 26) 10 0.000166( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021271706 RMS 0.007565569 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 0.02087 dih 0.00776 0.00347 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 4.45596 0.00231 0.75850 0.00000 0.75850 5.21446 dih -0.59358 -0.00012 -0.66552 0.00000 -0.66552 -1.25909 Item Value Threshold Converged? Maximum Force 0.002309 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.758500 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-1.022758D-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 6 1.000000( 9) 5 90.000( 20) 8 -72.141( 30) 0 11 10 O 6 2.759374( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.781156 0.074894 0.707366 11 8 0 2.808218 0.861032 3.534980 12 1 0 3.704878 0.767110 3.856554 13 1 0 2.313367 1.174510 4.292004 --------------------------------------------------------------------- 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 2.899908 3.408678 3.248194 3.620421 1.486173 11 O 4.616900 4.598948 4.576259 5.662845 3.858787 12 H 5.425476 5.483022 5.389810 6.437848 4.508665 13 H 5.032000 4.857020 4.911232 6.113418 4.508665 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 1.000000 1.604058 2.133722 2.628030 0.000000 11 O 2.759374 4.313605 4.567868 4.492374 2.934987 12 H 3.429827 4.822492 5.126438 5.119034 3.354074 13 H 3.429827 5.059638 5.245977 5.048481 3.778573 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 -1.458854 1.181266 -0.135305 2 1 0 -1.260095 1.268950 -1.208860 3 1 0 -1.065574 2.077631 0.352583 4 1 0 -2.540259 1.144096 0.011854 5 6 0 -0.815068 -0.074591 0.429194 6 1 0 0.275826 -0.041776 0.296595 7 1 0 -1.011920 -0.157460 1.500474 8 8 0 -1.361972 -1.265957 -0.140192 9 1 0 -1.159538 -1.244677 -1.091016 10 8 0 3.013819 0.040587 -0.036210 11 1 0 3.674681 -0.486829 0.412482 12 1 0 3.515641 0.602979 -0.626228 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3984587 1.9831400 1.6956443 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 121.8510943055 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) = -230.086216951 A.U. after 12 cycles Convg = 0.9523D-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 -0.003645016 0.000646398 -0.001896524 2 1 0.001519214 -0.004904000 -0.001823571 3 1 0.001803739 0.004091481 -0.003428487 4 1 0.000369041 0.000982910 0.005305788 5 6 0.012695531 0.001967350 -0.002221250 6 1 -0.002522365 -0.000397379 -0.009815635 7 1 -0.003626030 0.005617152 0.002360841 8 8 -0.017732944 0.013022851 0.021088811 9 1 0.011372148 -0.021123578 -0.009764394 10 8 0.004660031 0.003009924 0.014207075 11 1 -0.009074470 0.000494345 -0.005166594 12 1 0.004181121 -0.003407454 -0.008846059 ------------------------------------------------------------------- Cartesian Forces: Max 0.021123578 RMS 0.008299963 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003645( 1) 0.000646( 14) -0.001897( 27) 2 H 0.001519( 2) -0.004904( 15) -0.001824( 28) 3 H 0.001804( 3) 0.004091( 16) -0.003428( 29) 4 H 0.000369( 4) 0.000983( 17) 0.005306( 30) 5 C 0.013053( 5) 0.001836( 18) -0.002328( 31) 6 H -0.003047( 6) -0.000214( 19) -0.009531( 32) 7 H -0.003626( 7) 0.005617( 20) 0.002361( 33) 8 O -0.017799( 8) 0.013067( 21) 0.021105( 34) 9 H 0.011372( 9) -0.021124( 22) -0.009764( 35) X 6 0.000000( 10) 5 0.000584( 23) 8 0.000206( 36) 0 10 O 6 0.000117( 11) 10 0.000584( 24) 5 -0.000020( 37) 0 11 H 11 -0.010285( 12) 6 -0.003385( 25) 10 0.000107( 38) 0 12 H 11 -0.010274( 13) 6 -0.002423( 26) 10 0.000099( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021123578 RMS 0.007630639 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 0.02087 dih 0.00776 0.00347 Eigenvalues --- 0.00051 0.02383 RFO step: Lambda=-4.04498770D-05 EMin= 5.10094156D-04 Quartic linear search produced a step of -0.06258. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.21446 0.00012 -0.04747 -0.08215 -0.12962 5.08484 dih -1.25909 0.00021 0.04165 0.24751 0.28915 -0.96994 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.289155 0.001800 NO RMS Displacement 0.224067 0.001200 NO Predicted change in Energy=-1.479703D-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 6 1.000000( 9) 5 90.000( 20) 8 -55.573( 30) 0 11 10 O 6 2.690783( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.798263 0.355442 0.643885 11 8 0 2.784697 0.848179 3.471842 12 1 0 3.694306 0.966618 3.745365 13 1 0 2.276898 0.949297 4.276917 --------------------------------------------------------------------- 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 2.921982 3.359449 3.350508 3.638918 1.486173 11 O 4.551698 4.538468 4.515913 5.596447 3.790196 12 H 5.371674 5.401695 5.378852 6.381188 4.441062 13 H 4.954348 4.817660 4.793757 6.036909 4.441062 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 1.000000 1.742224 1.965189 2.406061 0.000000 11 O 2.690783 4.247078 4.502317 4.430602 2.870594 12 H 3.362961 4.791295 5.008246 4.972637 3.285667 13 H 3.362961 4.959846 5.231466 5.069658 3.717984 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 -1.441198 1.180002 -0.140216 2 1 0 -1.244558 1.262978 -1.214535 3 1 0 -1.047743 2.078898 0.342850 4 1 0 -2.522290 1.142602 0.009173 5 6 0 -0.795286 -0.072746 0.428745 6 1 0 0.295326 -0.039626 0.293918 7 1 0 -0.990028 -0.150916 1.500763 8 8 0 -1.342273 -1.267137 -0.134187 9 1 0 -1.141667 -1.250003 -1.085481 10 8 0 2.964567 0.041433 -0.036067 11 1 0 3.608874 -0.611263 0.237956 12 1 0 3.482644 0.729427 -0.453789 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3997737 2.0460716 1.7376406 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 122.3355820795 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) = -230.086237606 A.U. after 11 cycles Convg = 0.8109D-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 -0.003631923 0.000688666 -0.001987768 2 1 0.001523648 -0.004901489 -0.001815448 3 1 0.001793909 0.004060894 -0.003426576 4 1 0.000328775 0.000966704 0.005305384 5 6 0.012759509 0.001897802 -0.001885950 6 1 -0.002606951 -0.000441248 -0.010071324 7 1 -0.003640654 0.005595987 0.002311396 8 8 -0.017691251 0.013146026 0.020935907 9 1 0.011345283 -0.021139730 -0.009729163 10 8 0.004700991 0.003076165 0.014396472 11 1 -0.009166895 -0.001559952 -0.004729094 12 1 0.004285559 -0.001389827 -0.009303837 ------------------------------------------------------------------- Cartesian Forces: Max 0.021139730 RMS 0.008308424 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003632( 1) 0.000689( 14) -0.001988( 27) 2 H 0.001524( 2) -0.004901( 15) -0.001815( 28) 3 H 0.001794( 3) 0.004061( 16) -0.003427( 29) 4 H 0.000329( 4) 0.000967( 17) 0.005305( 30) 5 C 0.013055( 5) 0.001747( 18) -0.001965( 31) 6 H -0.003048( 6) -0.000187( 19) -0.009637( 32) 7 H -0.003641( 7) 0.005596( 20) 0.002311( 33) 8 O -0.017726( 8) 0.013169( 21) 0.020944( 34) 9 H 0.011345( 9) -0.021140( 22) -0.009729( 35) X 6 0.000000( 10) 5 0.000522( 23) 8 0.000107( 36) 0 10 O 6 0.000296( 11) 10 0.000522( 24) 5 0.000253( 37) 0 11 H 11 -0.010256( 12) 6 -0.003458( 25) 10 -0.000031( 38) 0 12 H 11 -0.010246( 13) 6 -0.002479( 26) 10 0.000138( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021139730 RMS 0.007617238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 DE= -2.07D-05 DEPred=-1.48D-05 R= 1.40D+00 SS= 1.41D+00 RLast= 3.17D-01 DXNew= 8.4853D-01 9.5063D-01 Trust test= 1.40D+00 RLast= 3.17D-01 DXMaxT set to 8.49D-01 The second derivative matrix: rAH dih rAH 0.02051 dih 0.00810 0.00376 Eigenvalues --- 0.00048 0.02379 RFO step: Lambda=-4.03709768D-06 EMin= 4.82531652D-04 Quartic linear search produced a step of -0.11592. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.08484 0.00030 0.01503 0.00312 0.01815 5.10299 dih -0.96994 0.00011 -0.03352 0.02590 -0.00762 -0.97756 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000223 0.000300 YES Maximum Displacement 0.018148 0.001800 NO RMS Displacement 0.013918 0.001200 NO Predicted change in Energy=-2.196523D-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 6 1.000000( 9) 5 90.000( 20) 8 -56.010( 30) 0 11 10 O 6 2.700386( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.798817 0.347956 0.645203 11 8 0 2.787990 0.849979 3.480681 12 1 0 3.698019 0.962752 3.755202 13 1 0 2.279771 0.956762 4.284760 --------------------------------------------------------------------- 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 2.921920 3.361407 3.348448 3.638844 1.486173 11 O 4.560821 4.546922 4.524348 5.605740 3.799799 12 H 5.380427 5.410761 5.386011 6.390188 4.450525 13 H 4.963892 4.825758 4.803962 6.046489 4.450525 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 1.000000 1.738337 1.969467 2.412114 0.000000 11 O 2.700386 4.256388 4.511489 4.439239 2.879598 12 H 3.372318 4.799655 5.018884 4.983679 3.295244 13 H 3.372318 4.969984 5.239220 5.076141 3.726450 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 -1.443661 1.180127 -0.140058 2 1 0 -1.246681 1.263327 -1.214298 3 1 0 -1.050245 2.078864 0.343335 4 1 0 -2.524802 1.142822 0.008992 5 6 0 -0.798072 -0.072829 0.428812 6 1 0 0.292585 -0.039810 0.294326 7 1 0 -0.993151 -0.151224 1.500752 8 8 0 -1.345030 -1.267025 -0.134563 9 1 0 -1.144131 -1.249696 -1.085792 10 8 0 2.971463 0.041294 -0.036000 11 1 0 3.616153 -0.608850 0.243142 12 1 0 3.489206 0.726631 -0.458477 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3995116 2.0373815 1.7314662 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 122.2669740963 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) = -230.086241882 A.U. after 7 cycles Convg = 0.5621D-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 -0.003634357 0.000689583 -0.001975599 2 1 0.001524140 -0.004902849 -0.001816275 3 1 0.001794567 0.004062568 -0.003427325 4 1 0.000334507 0.000967368 0.005306011 5 6 0.012750702 0.001902303 -0.001934203 6 1 -0.002594015 -0.000434747 -0.010033655 7 1 -0.003638073 0.005600361 0.002319869 8 8 -0.017693624 0.013131729 0.020959222 9 1 0.011345002 -0.021136721 -0.009733130 10 8 0.004694946 0.003069218 0.014368618 11 1 -0.009175209 -0.001505216 -0.004736758 12 1 0.004291414 -0.001443597 -0.009296775 ------------------------------------------------------------------- Cartesian Forces: Max 0.021136721 RMS 0.008306908 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003634( 1) 0.000690( 14) -0.001976( 27) 2 H 0.001524( 2) -0.004903( 15) -0.001816( 28) 3 H 0.001795( 3) 0.004063( 16) -0.003427( 29) 4 H 0.000335( 4) 0.000967( 17) 0.005306( 30) 5 C 0.013047( 5) 0.001752( 18) -0.002014( 31) 6 H -0.003044( 6) -0.000188( 19) -0.009627( 32) 7 H -0.003638( 7) 0.005600( 20) 0.002320( 33) 8 O -0.017729( 8) 0.013156( 21) 0.020968( 34) 9 H 0.011345( 9) -0.021137( 22) -0.009733( 35) X 6 0.000000( 10) 5 0.000524( 23) 8 0.000110( 36) 0 10 O 6 0.000266( 11) 10 0.000524( 24) 5 0.000246( 37) 0 11 H 11 -0.010259( 12) 6 -0.003452( 25) 10 -0.000027( 38) 0 12 H 11 -0.010249( 13) 6 -0.002478( 26) 10 0.000137( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021136721 RMS 0.007618355 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 4 5 6 DE= -4.28D-06 DEPred=-2.20D-06 R= 1.95D+00 SS= 1.41D+00 RLast= 1.97D-02 DXNew= 1.4270D+00 5.9048D-02 Trust test= 1.95D+00 RLast= 1.97D-02 DXMaxT set to 8.49D-01 The second derivative matrix: rAH dih rAH 0.00734 dih 0.00793 0.00592 Eigenvalues --- -0.00133 0.01459 RFO step: Lambda=-1.33343146D-03 EMin=-1.32886277D-03 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -7.80D-05. Quartic linear search produced a step of 2.00000. 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 5.10299 0.00027 0.03630 -0.57254 -0.53625 4.56674 dih -0.97756 0.00011 -0.01524 0.62625 0.61101 -0.36655 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000204 0.000300 YES Maximum Displacement 0.611014 0.001800 NO RMS Displacement 0.574847 0.001200 NO Predicted change in Energy=-3.613920D-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 6 1.000000( 9) 5 90.000( 20) 8 -21.002( 30) 0 11 10 O 6 2.416616( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.589625 0.910773 0.608567 11 8 0 2.690682 0.796808 3.219474 12 1 0 3.442363 1.335605 3.466263 13 1 0 2.340811 0.477567 4.051283 --------------------------------------------------------------------- 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 2.838292 3.098541 3.398586 3.574485 1.486173 11 O 4.292138 4.299158 4.277189 5.331603 3.516029 12 H 5.086571 5.046454 5.172744 6.095265 4.171169 13 H 4.721621 4.695643 4.507116 5.794877 4.171169 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 1.000000 2.058354 1.696644 1.931905 0.000000 11 O 2.416616 3.981864 4.241265 4.185819 2.615346 12 H 3.096445 4.621934 4.662014 4.554092 3.012319 13 H 3.096445 4.602926 5.050625 4.982767 3.478774 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 -1.370731 1.174101 -0.166659 2 1 0 -1.184277 1.230464 -1.244514 3 1 0 -0.975700 2.086082 0.289866 4 1 0 -2.450274 1.137301 -0.006320 5 6 0 -0.715610 -0.061947 0.427730 6 1 0 0.373600 -0.029029 0.281968 7 1 0 -0.900202 -0.113557 1.503146 8 8 0 -1.263961 -1.271800 -0.099739 9 1 0 -1.072196 -1.278136 -1.052988 10 8 0 2.767789 0.043327 -0.038432 11 1 0 3.360997 -0.692277 -0.190827 12 1 0 3.335472 0.814015 -0.041392 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4076491 2.3193614 1.9268964 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 124.4294338995 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) = -230.085729272 A.U. after 12 cycles Convg = 0.9948D-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 -0.003549066 0.000747136 -0.002442934 2 1 0.001521342 -0.004904046 -0.001755836 3 1 0.001748865 0.004009274 -0.003394609 4 1 0.000134325 0.000919977 0.005276915 5 6 0.012965049 0.001629612 -0.000240647 6 1 -0.003169808 -0.000726415 -0.011665299 7 1 -0.003692539 0.005459962 0.001999406 8 8 -0.017527937 0.013740079 0.020144911 9 1 0.011255359 -0.021262254 -0.009659514 10 8 0.005013888 0.003362520 0.015637506 11 1 -0.007448082 -0.005552640 -0.004418196 12 1 0.002748604 0.002576794 -0.009481705 ------------------------------------------------------------------- Cartesian Forces: Max 0.021262254 RMS 0.008395848 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003549( 1) 0.000747( 14) -0.002443( 27) 2 H 0.001521( 2) -0.004904( 15) -0.001756( 28) 3 H 0.001749( 3) 0.004009( 16) -0.003395( 29) 4 H 0.000134( 4) 0.000920( 17) 0.005277( 30) 5 C 0.013090( 5) 0.001541( 18) -0.000269( 31) 6 H -0.003059( 6) -0.000199( 19) -0.009880( 32) 7 H -0.003693( 7) 0.005460( 20) 0.001999( 33) 8 O -0.017449( 8) 0.013687( 21) 0.020126( 34) 9 H 0.011255( 9) -0.021262( 22) -0.009660( 35) X 6 0.000000( 10) 5 0.000214( 23) 8 -0.000244( 36) 0 10 O 6 0.001780( 11) 10 0.000214( 24) 5 0.000579( 37) 0 11 H 11 -0.010114( 12) 6 -0.003365( 25) 10 -0.000409( 38) 0 12 H 11 -0.010104( 13) 6 -0.002558( 26) 10 0.000166( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021262254 RMS 0.007563824 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 5 6 DE= 5.13D-04 DEPred=-3.61D-04 R=-1.42D+00 Trust test=-1.42D+00 RLast= 8.13D-01 DXMaxT set to 4.24D-01 The second derivative matrix: rAH dih rAH 0.00535 dih 0.00597 0.00792 Eigenvalues --- 0.00052 0.01274 RFO step: Lambda=-1.33378096D-03 EMin= 5.24101838D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.56674 0.00178 0.00000 0.35019 0.35019 4.91693 dih -0.36655 -0.00024 0.00000 -0.23952 -0.23952 -0.60606 Item Value Threshold Converged? Maximum Force 0.001780 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.350189 0.001800 NO RMS Displacement 0.300000 0.001200 NO Predicted change in Energy=-1.148680D-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 6 1.000000( 9) 5 90.000( 20) 8 -34.725( 30) 0 11 10 O 6 2.601928( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.709797 0.704266 0.605836 11 8 0 2.754228 0.831530 3.390052 12 1 0 3.596873 1.214012 3.634773 13 1 0 2.313392 0.668605 4.223929 --------------------------------------------------------------------- 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 2.892145 3.226082 3.406969 3.616363 1.486173 11 O 4.467386 4.460470 4.438096 5.510514 3.701341 12 H 5.278166 5.263789 5.331038 6.287855 4.353534 13 H 4.879789 4.802984 4.678719 5.958990 4.353534 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 1.000000 1.933846 1.782368 2.114216 0.000000 11 O 2.601928 4.160997 4.417538 4.350887 2.787477 12 H 3.276447 4.760444 4.868633 4.787943 3.197062 13 H 3.276447 4.820683 5.198704 5.088799 3.639919 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 -1.418086 1.177511 -0.155743 2 1 0 -1.224381 1.245797 -1.231628 3 1 0 -1.024101 2.083312 0.313806 4 1 0 -2.498743 1.141308 -0.002957 5 6 0 -0.769603 -0.066736 0.428735 6 1 0 0.320617 -0.034603 0.290543 7 1 0 -0.961419 -0.130246 1.502249 8 8 0 -1.317082 -1.269230 -0.116179 9 1 0 -1.119028 -1.265078 -1.068153 10 8 0 2.900788 0.041445 -0.036509 11 1 0 3.516067 -0.691465 -0.013990 12 1 0 3.447476 0.808602 -0.206315 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4018488 2.1306315 1.7951481 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 122.9855851094 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) = -230.086167113 A.U. after 11 cycles Convg = 0.7237D-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 -0.003612077 0.000751530 -0.002126243 2 1 0.001530829 -0.004915402 -0.001791973 3 1 0.001775796 0.004036645 -0.003418433 4 1 0.000275262 0.000941807 0.005297433 5 6 0.012817343 0.001784711 -0.001396978 6 1 -0.002742655 -0.000508451 -0.010469761 7 1 -0.003648815 0.005569466 0.002228843 8 8 -0.017621952 0.013342981 0.020715876 9 1 0.011288518 -0.021178092 -0.009708400 10 8 0.004760694 0.003156863 0.014692557 11 1 -0.008455101 -0.004099784 -0.004441131 12 1 0.003632158 0.001117726 -0.009581789 ------------------------------------------------------------------- Cartesian Forces: Max 0.021178092 RMS 0.008324681 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003612( 1) 0.000752( 14) -0.002126( 27) 2 H 0.001531( 2) -0.004915( 15) -0.001792( 28) 3 H 0.001776( 3) 0.004037( 16) -0.003418( 29) 4 H 0.000275( 4) 0.000942( 17) 0.005297( 30) 5 C 0.013013( 5) 0.001659( 18) -0.001444( 31) 6 H -0.003028( 6) -0.000189( 19) -0.009746( 32) 7 H -0.003649( 7) 0.005569( 20) 0.002229( 33) 8 O -0.017594( 8) 0.013325( 21) 0.020709( 34) 9 H 0.011289( 9) -0.021178( 22) -0.009708( 35) X 6 0.000000( 10) 5 0.000347( 23) 8 -0.000085( 36) 0 10 O 6 0.000628( 11) 10 0.000347( 24) 5 0.000484( 37) 0 11 H 11 -0.010217( 12) 6 -0.003436( 25) 10 -0.000242( 38) 0 12 H 11 -0.010210( 13) 6 -0.002552( 26) 10 0.000157( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021178092 RMS 0.007595144 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 6 DE= 7.48D-05 DEPred=-1.15D-04 R=-6.51D-01 Trust test=-6.51D-01 RLast= 4.15D-01 DXMaxT set to 2.12D-01 The second derivative matrix: rAH dih rAH 0.00705 dih 0.00515 0.00440 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.91693 0.00063 0.00000 0.05000 0.05000 4.96693 dih -0.60606 -0.00009 0.00000 -0.00680 -0.00680 -0.61287 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.035681 0.001200 NO Predicted change in Energy=-4.996796D-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 6 1.000000( 9) 5 90.000( 20) 8 -35.115( 30) 0 11 10 O 6 2.628387( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.712530 0.698040 0.606085 11 8 0 2.763301 0.836488 3.414407 12 1 0 3.608014 1.214257 3.659317 13 1 0 2.320397 0.678276 4.248096 --------------------------------------------------------------------- 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 2.893286 3.229266 3.406676 3.617247 1.486173 11 O 4.492474 4.483654 4.461225 5.536093 3.727800 12 H 5.302812 5.287854 5.353064 6.313123 4.379592 13 H 4.905419 4.826122 4.704121 5.984839 4.379592 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 1.000000 1.930240 1.785283 2.119603 0.000000 11 O 2.628387 4.186618 4.442767 4.374587 2.812191 12 H 3.302196 4.784993 4.895507 4.814506 3.223445 13 H 3.302196 4.847102 5.222374 5.110422 3.663113 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 -1.424840 1.177833 -0.155650 2 1 0 -1.230149 1.246461 -1.231336 3 1 0 -1.030973 2.083324 0.314593 4 1 0 -2.505646 1.141935 -0.003846 5 6 0 -0.777298 -0.066852 0.428938 6 1 0 0.313056 -0.035033 0.291734 7 1 0 -0.970097 -0.130704 1.502255 8 8 0 -1.324692 -1.268957 -0.116921 9 1 0 -1.125784 -1.264511 -1.068716 10 8 0 2.919785 0.041038 -0.036281 11 1 0 3.535415 -0.691393 -0.008422 12 1 0 3.466265 0.807383 -0.210372 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4010645 2.1055146 1.7773447 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 122.7895110036 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) = -230.086196294 A.U. after 8 cycles Convg = 0.4882D-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 -0.003619910 0.000756226 -0.002088938 2 1 0.001532650 -0.004919559 -0.001794700 3 1 0.001777993 0.004040856 -0.003420941 4 1 0.000292907 0.000943372 0.005299499 5 6 0.012792242 0.001797892 -0.001543269 6 1 -0.002698403 -0.000485907 -0.010343258 7 1 -0.003641171 0.005583518 0.002255788 8 8 -0.017629170 0.013299250 0.020787129 9 1 0.011287325 -0.021168849 -0.009718733 10 8 0.004737975 0.003135233 0.014598434 11 1 -0.008488125 -0.004057094 -0.004440508 12 1 0.003655687 0.001075062 -0.009590505 ------------------------------------------------------------------- Cartesian Forces: Max 0.021168849 RMS 0.008318652 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003620( 1) 0.000756( 14) -0.002089( 27) 2 H 0.001533( 2) -0.004920( 15) -0.001795( 28) 3 H 0.001778( 3) 0.004041( 16) -0.003421( 29) 4 H 0.000293( 4) 0.000943( 17) 0.005299( 30) 5 C 0.012990( 5) 0.001673( 18) -0.001592( 31) 6 H -0.003017( 6) -0.000191( 19) -0.009721( 32) 7 H -0.003641( 7) 0.005584( 20) 0.002256( 33) 8 O -0.017604( 8) 0.013282( 21) 0.020781( 34) 9 H 0.011287( 9) -0.021169( 22) -0.009719( 35) X 6 0.000000( 10) 5 0.000352( 23) 8 -0.000079( 36) 0 10 O 6 0.000519( 11) 10 0.000352( 24) 5 0.000475( 37) 0 11 H 11 -0.010228( 12) 6 -0.003426( 25) 10 -0.000235( 38) 0 12 H 11 -0.010222( 13) 6 -0.002553( 26) 10 0.000155( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021168849 RMS 0.007598296 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 9 6 The second derivative matrix: rAH dih rAH 0.00876 dih 0.00367 0.00230 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.95721. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.96693 0.00052 0.13024 0.00000 0.13024 5.09717 dih -0.61287 -0.00008 -0.34909 0.00000 -0.34909 -0.96196 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.349091 0.001800 NO RMS Displacement 0.263464 0.001200 NO Predicted change in Energy=-2.278164D-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 6 1.000000( 9) 5 90.000( 20) 8 -55.116( 30) 0 11 10 O 6 2.697305( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.797623 0.363282 0.642527 11 8 0 2.786934 0.849401 3.477846 12 1 0 3.696059 0.973776 3.750341 13 1 0 2.279618 0.944584 4.283949 --------------------------------------------------------------------- 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 2.922016 3.357359 3.352627 3.638971 1.486173 11 O 4.557894 4.544210 4.521642 5.602759 3.796718 12 H 5.377650 5.406244 5.385371 6.387346 4.447489 13 H 4.960797 4.824962 4.798830 6.043369 4.447489 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 1.000000 1.746307 1.960722 2.399711 0.000000 11 O 2.697305 4.253401 4.508547 4.436468 2.876709 12 H 3.369317 4.798821 5.013285 4.976312 3.292172 13 H 3.369317 4.964946 5.238826 5.077813 3.723734 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 -1.442861 1.180046 -0.140547 2 1 0 -1.245975 1.262792 -1.214839 3 1 0 -1.049433 2.079003 0.342428 4 1 0 -2.523989 1.142771 0.008610 5 6 0 -0.797185 -0.072645 0.428806 6 1 0 0.293460 -0.039648 0.294213 7 1 0 -0.992171 -0.150586 1.500796 8 8 0 -1.344153 -1.267100 -0.134011 9 1 0 -1.143334 -1.250173 -1.085264 10 8 0 2.969252 0.041307 -0.035996 11 1 0 3.612867 -0.614172 0.232964 12 1 0 3.488056 0.731953 -0.448406 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3995685 2.0402660 1.7333704 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 122.2889963878 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) = -230.086241968 A.U. after 12 cycles Convg = 0.3609D-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 -0.003633803 0.000692472 -0.001980116 2 1 0.001524503 -0.004903208 -0.001815628 3 1 0.001793936 0.004061204 -0.003427187 4 1 0.000332712 0.000966365 0.005305918 5 6 0.012753092 0.001898136 -0.001918363 6 1 -0.002598063 -0.000436808 -0.010045897 7 1 -0.003638444 0.005599620 0.002317516 8 8 -0.017691061 0.013138282 0.020952222 9 1 0.011342896 -0.021137704 -0.009731910 10 8 0.004696745 0.003072310 0.014377678 11 1 -0.009164569 -0.001617353 -0.004717767 12 1 0.004282055 -0.001333316 -0.009316464 ------------------------------------------------------------------- Cartesian Forces: Max 0.021137704 RMS 0.008307323 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003634( 1) 0.000692( 14) -0.001980( 27) 2 H 0.001525( 2) -0.004903( 15) -0.001816( 28) 3 H 0.001794( 3) 0.004061( 16) -0.003427( 29) 4 H 0.000333( 4) 0.000966( 17) 0.005306( 30) 5 C 0.013046( 5) 0.001748( 18) -0.001997( 31) 6 H -0.003043( 6) -0.000187( 19) -0.009632( 32) 7 H -0.003638( 7) 0.005600( 20) 0.002318( 33) 8 O -0.017724( 8) 0.013161( 21) 0.020960( 34) 9 H 0.011343( 9) -0.021138( 22) -0.009732( 35) X 6 0.000000( 10) 5 0.000518( 23) 8 0.000103( 36) 0 10 O 6 0.000275( 11) 10 0.000518( 24) 5 0.000259( 37) 0 11 H 11 -0.010257( 12) 6 -0.003454( 25) 10 -0.000035( 38) 0 12 H 11 -0.010248( 13) 6 -0.002481( 26) 10 0.000138( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021137704 RMS 0.007617571 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 6 10 The second derivative matrix: rAH dih rAH 0.00908 dih 0.00332 0.00188 Eigenvalues --- 0.00058 0.01038 RFO step: Lambda=-8.36332437D-06 EMin= 5.81491984D-04 Quartic linear search produced a step of 0.02790. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.09717 0.00028 -0.00016 0.02915 0.02899 5.12616 dih -0.96196 0.00010 0.00044 0.00317 0.00361 -0.95835 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000208 0.000300 YES Maximum Displacement 0.028987 0.001800 NO RMS Displacement 0.020655 0.001200 NO Predicted change in Energy=-4.174985D-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 6 1.000000( 9) 5 90.000( 20) 8 -54.909( 30) 0 11 10 O 6 2.712645( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.797315 0.366824 0.641921 11 8 0 2.792194 0.852276 3.491966 12 1 0 3.701086 0.979330 3.764002 13 1 0 2.285112 0.944778 4.298528 --------------------------------------------------------------------- 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 2.922021 3.356402 3.353572 3.638987 1.486173 11 O 4.572469 4.557720 4.535122 5.617604 3.812058 12 H 5.391678 5.418816 5.398803 6.401782 4.462606 13 H 4.975995 4.840048 4.812903 6.058611 4.462606 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 1.000000 1.748154 1.958709 2.396840 0.000000 11 O 2.712645 4.268275 4.523200 4.450269 2.891097 12 H 3.384266 4.814384 5.027661 4.989376 3.307469 13 H 3.384266 4.979009 5.253721 5.092664 3.737266 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 -1.446785 1.180196 -0.140817 2 1 0 -1.249344 1.262844 -1.215014 3 1 0 -1.053422 2.079102 0.342305 4 1 0 -2.527995 1.143142 0.007800 5 6 0 -0.801641 -0.072591 0.428929 6 1 0 0.289077 -0.039817 0.294882 7 1 0 -0.997181 -0.150434 1.500826 8 8 0 -1.348562 -1.266969 -0.134095 9 1 0 -1.147264 -1.250134 -1.085249 10 8 0 2.980269 0.041049 -0.035859 11 1 0 3.623360 -0.615783 0.231043 12 1 0 3.499675 0.732813 -0.445630 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3991198 2.0265903 1.7234681 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 122.1799287558 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) = -230.086249616 A.U. after 7 cycles Convg = 0.7212D-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 -0.003637935 0.000697645 -0.001961670 2 1 0.001525893 -0.004906287 -0.001816491 3 1 0.001794473 0.004062850 -0.003428485 4 1 0.000341799 0.000966494 0.005307066 5 6 0.012738636 0.001902098 -0.001994125 6 1 -0.002577789 -0.000426698 -0.009987294 7 1 -0.003633827 0.005607223 0.002331273 8 8 -0.017692623 0.013118099 0.020989575 9 1 0.011339847 -0.021132997 -0.009738285 10 8 0.004687253 0.003062369 0.014334403 11 1 -0.009168372 -0.001643290 -0.004710003 12 1 0.004282647 -0.001307506 -0.009325965 ------------------------------------------------------------------- Cartesian Forces: Max 0.021132997 RMS 0.008304925 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003638( 1) 0.000698( 14) -0.001962( 27) 2 H 0.001526( 2) -0.004906( 15) -0.001816( 28) 3 H 0.001794( 3) 0.004063( 16) -0.003428( 29) 4 H 0.000342( 4) 0.000966( 17) 0.005307( 30) 5 C 0.013029( 5) 0.001754( 18) -0.002072( 31) 6 H -0.003034( 6) -0.000188( 19) -0.009619( 32) 7 H -0.003634( 7) 0.005607( 20) 0.002331( 33) 8 O -0.017725( 8) 0.013140( 21) 0.020997( 34) 9 H 0.011340( 9) -0.021133( 22) -0.009738( 35) X 6 0.000000( 10) 5 0.000516( 23) 8 0.000100( 36) 0 10 O 6 0.000228( 11) 10 0.000516( 24) 5 0.000259( 37) 0 11 H 11 -0.010262( 12) 6 -0.003445( 25) 10 -0.000037( 38) 0 12 H 11 -0.010253( 13) 6 -0.002482( 26) 10 0.000137( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021132997 RMS 0.007618840 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 6 10 11 DE= -7.65D-06 DEPred=-4.17D-06 R= 1.83D+00 SS= 1.41D+00 RLast= 2.92D-02 DXNew= 3.5676D-01 8.7633D-02 Trust test= 1.83D+00 RLast= 2.92D-02 DXMaxT set to 2.12D-01 The second derivative matrix: rAH dih rAH 0.00173 dih -0.00026 -0.00023 Eigenvalues --- -0.00026 0.00176 RFO step: Lambda=-2.82581945D-04 EMin=-2.62954136D-04 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.30D-01 in eigenvector direction. Step.Grad= -3.95D-05. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.212) 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 5.12616 0.00023 0.05797 0.02789 0.08587 5.21202 dih -0.95835 0.00010 0.00721 0.21029 0.21750 -0.74085 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000176 0.000300 YES Maximum Displacement 0.217503 0.001800 NO RMS Displacement 0.165349 0.001200 NO Predicted change in Energy=-4.523972D-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 6 1.000000( 9) 5 90.000( 20) 8 -42.447( 30) 0 11 10 O 6 2.758083( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.756469 0.578198 0.614111 11 8 0 2.807775 0.860790 3.533791 12 1 0 3.685748 1.147845 3.784777 13 1 0 2.331611 0.793291 4.361405 --------------------------------------------------------------------- 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 2.910642 3.284384 3.395716 3.630635 1.486173 11 O 4.615671 4.597807 4.575121 5.661595 3.857496 12 H 5.428641 5.424188 5.457108 6.440984 4.507392 13 H 5.026028 4.920198 4.833877 6.107548 4.507392 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 1.000000 1.862210 1.844225 2.222001 0.000000 11 O 2.758083 4.312352 4.566633 4.491209 2.933773 12 H 3.428568 4.890955 5.039431 4.970101 3.352786 13 H 3.428568 4.991020 5.327212 5.192862 3.777430 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 -1.458224 1.179796 -0.150381 2 1 0 -1.258965 1.254368 -1.224834 3 1 0 -1.065002 2.081966 0.326735 4 1 0 -2.539701 1.144610 -0.003271 5 6 0 -0.814919 -0.069208 0.429658 6 1 0 0.276040 -0.038199 0.297163 7 1 0 -1.012269 -0.138993 1.501778 8 8 0 -1.361781 -1.267322 -0.125429 9 1 0 -1.158914 -1.257655 -1.076349 10 8 0 3.012916 0.039590 -0.035223 11 1 0 3.638281 -0.674997 0.085257 12 1 0 3.550306 0.787227 -0.296917 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3974756 1.9880774 1.6937109 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 121.8618003717 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) = -230.086273377 A.U. after 11 cycles Convg = 0.6179D-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 -0.003652779 0.000757976 -0.001919505 2 1 0.001537083 -0.004929779 -0.001811298 3 1 0.001789512 0.004059632 -0.003432578 4 1 0.000369029 0.000955308 0.005310460 5 6 0.012685497 0.001873135 -0.002201932 6 1 -0.002521408 -0.000398419 -0.009828560 7 1 -0.003611712 0.005638668 0.002373188 8 8 -0.017669582 0.013092733 0.021101956 9 1 0.011296257 -0.021123212 -0.009762563 10 8 0.004657081 0.003044465 0.014216996 11 1 -0.008873902 -0.003191077 -0.004485771 12 1 0.003994925 0.000220570 -0.009560395 ------------------------------------------------------------------- Cartesian Forces: Max 0.021123212 RMS 0.008297758 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003653( 1) 0.000758( 14) -0.001920( 27) 2 H 0.001537( 2) -0.004930( 15) -0.001811( 28) 3 H 0.001790( 3) 0.004060( 16) -0.003433( 29) 4 H 0.000369( 4) 0.000955( 17) 0.005310( 30) 5 C 0.012916( 5) 0.001742( 18) -0.002261( 31) 6 H -0.002976( 6) -0.000192( 19) -0.009598( 32) 7 H -0.003612( 7) 0.005639( 20) 0.002373( 33) 8 O -0.017667( 8) 0.013091( 21) 0.021101( 34) 9 H 0.011296( 9) -0.021123( 22) -0.009763( 35) X 6 0.000000( 10) 5 0.000417( 23) 8 -0.000007( 36) 0 10 O 6 0.000095( 11) 10 0.000417( 24) 5 0.000392( 37) 0 11 H 11 -0.010273( 12) 6 -0.003391( 25) 10 -0.000152( 38) 0 12 H 11 -0.010269( 13) 6 -0.002524( 26) 10 0.000145( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021123212 RMS 0.007615784 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 10 11 12 DE= -2.38D-05 DEPred=-4.52D-05 R= 5.25D-01 SS= 1.41D+00 RLast= 2.34D-01 DXNew= 3.5676D-01 7.0151D-01 Trust test= 5.25D-01 RLast= 2.34D-01 DXMaxT set to 3.57D-01 The second derivative matrix: rAH dih rAH 0.00177 dih -0.00004 0.00049 Eigenvalues --- 0.00049 0.00177 RFO step: Lambda=-3.99236869D-06 EMin= 4.90171454D-04 Quartic linear search produced a step of 0.19983. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.21202 0.00010 0.01716 0.03754 0.05470 5.26672 dih -0.74085 -0.00001 0.04346 -0.05153 -0.00806 -0.74891 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.054696 0.001800 NO RMS Displacement 0.039094 0.001200 NO Predicted change in Energy=-2.567118D-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 6 1.000000( 9) 5 90.000( 20) 8 -42.909( 30) 0 11 10 O 6 2.787027( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.758753 0.570500 0.614827 11 8 0 2.817700 0.866213 3.560434 12 1 0 3.697403 1.147440 3.811961 13 1 0 2.339807 0.804542 4.387505 --------------------------------------------------------------------- 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 2.911473 3.287547 3.394680 3.631270 1.486173 11 O 4.643213 4.623395 4.600653 5.689628 3.886440 12 H 5.455523 5.450450 5.481140 6.468531 4.535928 13 H 5.054327 4.945955 4.862086 6.136024 4.535928 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 1.000000 1.857926 1.848178 2.228495 0.000000 11 O 2.787027 4.340443 4.594320 4.517333 2.961000 12 H 3.456804 4.917964 5.068971 4.999303 3.381655 13 H 3.456804 5.019893 5.353101 5.216626 3.803077 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 -1.465676 1.180115 -0.150261 2 1 0 -1.265425 1.255050 -1.224504 3 1 0 -1.072585 2.081964 0.327570 4 1 0 -2.547297 1.145229 -0.004138 5 6 0 -0.823308 -0.069334 0.429858 6 1 0 0.267781 -0.038634 0.298358 7 1 0 -1.021646 -0.139482 1.501772 8 8 0 -1.370067 -1.267045 -0.126201 9 1 0 -1.166340 -1.257065 -1.076934 10 8 0 3.033706 0.039189 -0.034994 11 1 0 3.659385 -0.674062 0.091617 12 1 0 3.570918 0.785159 -0.301759 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3966870 1.9632421 1.6757348 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 121.6620907937 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) = -230.086276565 A.U. after 8 cycles Convg = 0.4848D-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 -0.003659516 0.000762300 -0.001886681 2 1 0.001538537 -0.004933596 -0.001813629 3 1 0.001790951 0.004063160 -0.003434822 4 1 0.000384431 0.000956689 0.005312627 5 6 0.012661570 0.001884371 -0.002333946 6 1 -0.002489195 -0.000382801 -0.009733638 7 1 -0.003604551 0.005650343 0.002396361 8 8 -0.017674442 0.013054955 0.021166081 9 1 0.011294130 -0.021114553 -0.009773423 10 8 0.004642675 0.003027436 0.014145592 11 1 -0.008901927 -0.003135573 -0.004483523 12 1 0.004017339 0.000167270 -0.009560998 ------------------------------------------------------------------- Cartesian Forces: Max 0.021166081 RMS 0.008294393 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003660( 1) 0.000762( 14) -0.001887( 27) 2 H 0.001539( 2) -0.004934( 15) -0.001814( 28) 3 H 0.001791( 3) 0.004063( 16) -0.003435( 29) 4 H 0.000384( 4) 0.000957( 17) 0.005313( 30) 5 C 0.012893( 5) 0.001755( 18) -0.002394( 31) 6 H -0.002964( 6) -0.000194( 19) -0.009572( 32) 7 H -0.003605( 7) 0.005650( 20) 0.002396( 33) 8 O -0.017674( 8) 0.013054( 21) 0.021166( 34) 9 H 0.011294( 9) -0.021115( 22) -0.009773( 35) X 6 0.000000( 10) 5 0.000420( 23) 8 -0.000003( 36) 0 10 O 6 0.000021( 11) 10 0.000420( 24) 5 0.000383( 37) 0 11 H 11 -0.010281( 12) 6 -0.003373( 25) 10 -0.000146( 38) 0 12 H 11 -0.010278( 13) 6 -0.002519( 26) 10 0.000143( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021165878 RMS 0.007618703 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 11 12 13 DE= -3.19D-06 DEPred=-2.57D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 5.53D-02 DXNew= 6.0000D-01 1.6586D-01 Trust test= 1.24D+00 RLast= 5.53D-02 DXMaxT set to 3.57D-01 The second derivative matrix: rAH dih rAH 0.00134 dih -0.00002 0.00050 Eigenvalues --- 0.00050 0.00134 RFO step: Lambda= 0.00000000D+00 EMin= 4.97885299D-04 Quartic linear search produced a step of 0.30535. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.26672 0.00002 0.01670 -0.00022 0.01648 5.28320 dih -0.74891 0.00000 -0.00246 -0.00305 -0.00551 -0.75442 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.016482 0.001800 NO RMS Displacement 0.012289 0.001200 NO Predicted change in Energy=-1.711693D-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 6 1.000000( 9) 5 90.000( 20) 8 -43.225( 30) 0 11 10 O 6 2.795749( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.760281 0.565228 0.615331 11 8 0 2.820691 0.867847 3.568463 12 1 0 3.701550 1.145084 3.820371 13 1 0 2.341642 0.810167 4.395153 --------------------------------------------------------------------- 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 2.912023 3.289689 3.393948 3.631689 1.486173 11 O 4.651516 4.631113 4.608355 5.698078 3.895162 12 H 5.463748 5.458912 5.488195 6.476932 4.544528 13 H 5.062725 4.953126 4.870810 6.144503 4.544528 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 1.000000 1.854998 1.850896 2.232937 0.000000 11 O 2.795749 4.348911 4.602666 4.525212 2.969211 12 H 3.465315 4.925640 5.078292 5.008942 3.390355 13 H 3.465315 5.029051 5.360510 5.222993 3.810814 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 -1.467927 1.180224 -0.150077 2 1 0 -1.267383 1.255401 -1.224248 3 1 0 -1.074878 2.081920 0.328078 4 1 0 -2.549591 1.145406 -0.004251 5 6 0 -0.825834 -0.069426 0.429911 6 1 0 0.265293 -0.038800 0.298709 7 1 0 -1.024464 -0.139815 1.501754 8 8 0 -1.372559 -1.266950 -0.126584 9 1 0 -1.168578 -1.256760 -1.077260 10 8 0 3.039970 0.039082 -0.034928 11 1 0 3.665997 -0.673144 0.095673 12 1 0 3.576876 0.783950 -0.305364 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3964556 1.9558331 1.6703789 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 121.6024047368 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) = -230.086276746 A.U. after 7 cycles Convg = 0.4601D-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 -0.003661442 0.000762947 -0.001876894 2 1 0.001538854 -0.004934475 -0.001814442 3 1 0.001791448 0.004064242 -0.003435485 4 1 0.000388919 0.000957257 0.005313298 5 6 0.012654741 0.001888244 -0.002372929 6 1 -0.002479936 -0.000378358 -0.009706180 7 1 -0.003602590 0.005653601 0.002403132 8 8 -0.017676213 0.013043407 0.021184901 9 1 0.011293988 -0.021111903 -0.009776537 10 8 0.004638658 0.003022359 0.014124784 11 1 -0.008916680 -0.003097180 -0.004485032 12 1 0.004030252 0.000129858 -0.009558616 ------------------------------------------------------------------- Cartesian Forces: Max 0.021184901 RMS 0.008293467 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003661( 1) 0.000763( 14) -0.001877( 27) 2 H 0.001539( 2) -0.004934( 15) -0.001814( 28) 3 H 0.001791( 3) 0.004064( 16) -0.003435( 29) 4 H 0.000389( 4) 0.000957( 17) 0.005313( 30) 5 C 0.012887( 5) 0.001759( 18) -0.002433( 31) 6 H -0.002960( 6) -0.000194( 19) -0.009565( 32) 7 H -0.003603( 7) 0.005654( 20) 0.002403( 33) 8 O -0.017676( 8) 0.013043( 21) 0.021185( 34) 9 H 0.011294( 9) -0.021112( 22) -0.009777( 35) X 6 0.000000( 10) 5 0.000422( 23) 8 0.000000( 36) 0 10 O 6 0.000000( 11) 10 0.000422( 24) 5 0.000378( 37) 0 11 H 11 -0.010283( 12) 6 -0.003368( 25) 10 -0.000142( 38) 0 12 H 11 -0.010280( 13) 6 -0.002516( 26) 10 0.000142( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021184903 RMS 0.007619665 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 12 13 14 DE= -1.81D-07 DEPred=-1.71D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.74D-02 DXMaxT set to 3.57D-01 The second derivative matrix: rAH dih rAH 0.00128 dih 0.00000 0.00049 Eigenvalues --- 0.00049 0.00128 RFO step: Lambda= 0.00000000D+00 EMin= 4.90611295D-04 Quartic linear search produced a step of 0.00107. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.28320 0.00000 0.00002 0.00001 0.00003 5.28323 dih -0.75442 0.00000 -0.00001 0.00007 0.00007 -0.75435 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.598812D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rAH 2.7957 -DE/DX = 0.0 ! ! dih -43.2252 -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 6 1.000000( 9) 5 90.000( 20) 8 -43.225( 30) 0 11 10 O 6 2.795749( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 6 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 6 127.740( 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 2.760281 0.565228 0.615331 11 8 0 2.820691 0.867847 3.568463 12 1 0 3.701550 1.145084 3.820371 13 1 0 2.341642 0.810167 4.395153 --------------------------------------------------------------------- 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 2.912023 3.289689 3.393948 3.631689 1.486173 11 O 4.651516 4.631113 4.608355 5.698078 3.895162 12 H 5.463748 5.458912 5.488195 6.476932 4.544528 13 H 5.062725 4.953126 4.870810 6.144503 4.544528 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 1.000000 1.854998 1.850896 2.232937 0.000000 11 O 2.795749 4.348911 4.602666 4.525212 2.969211 12 H 3.465315 4.925640 5.078292 5.008942 3.390355 13 H 3.465315 5.029051 5.360510 5.222993 3.810814 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 -1.467927 1.180224 -0.150077 2 1 0 -1.267383 1.255401 -1.224248 3 1 0 -1.074878 2.081920 0.328078 4 1 0 -2.549591 1.145406 -0.004251 5 6 0 -0.825834 -0.069426 0.429911 6 1 0 0.265293 -0.038800 0.298709 7 1 0 -1.024464 -0.139815 1.501754 8 8 0 -1.372559 -1.266950 -0.126584 9 1 0 -1.168578 -1.256760 -1.077260 10 8 0 3.039970 0.039082 -0.034928 11 1 0 3.665997 -0.673144 0.095673 12 1 0 3.576876 0.783950 -0.305364 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3964556 1.9558331 1.6703789 ********************************************************************** 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 -- -20.56901 -20.54424 -11.25818 -11.20859 -1.34991 Alpha occ. eigenvalues -- -1.33415 -0.99811 -0.83027 -0.71499 -0.66661 Alpha occ. eigenvalues -- -0.60539 -0.58961 -0.57893 -0.53044 -0.51132 Alpha occ. eigenvalues -- -0.50630 -0.46514 -0.42403 Alpha virt. eigenvalues -- 0.19974 0.23457 0.28152 0.29826 0.30712 Alpha virt. eigenvalues -- 0.32651 0.33389 0.36664 0.41335 0.43541 Alpha virt. eigenvalues -- 0.74051 0.76304 0.80031 0.82515 0.91154 Alpha virt. eigenvalues -- 0.93062 1.01543 1.04741 1.11242 1.14796 Alpha virt. eigenvalues -- 1.15379 1.15986 1.17889 1.18698 1.20141 Alpha virt. eigenvalues -- 1.23205 1.28118 1.31330 1.37305 1.40321 Alpha virt. eigenvalues -- 1.43325 1.43991 1.62968 1.73709 1.79901 Alpha virt. eigenvalues -- 1.85107 2.02543 2.03949 2.05438 2.05905 Alpha virt. eigenvalues -- 2.12157 2.23046 2.28790 2.42943 2.48397 Alpha virt. eigenvalues -- 2.55180 2.61812 2.63627 2.71737 2.75852 Alpha virt. eigenvalues -- 2.86323 2.93903 3.00180 3.19809 3.99580 Alpha virt. eigenvalues -- 4.15368 4.61865 4.84630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163982 0.385396 0.373987 0.386479 0.337168 -0.049671 2 H 0.385396 0.558828 -0.026503 -0.029655 -0.036612 -0.004061 3 H 0.373987 -0.026503 0.548234 -0.023945 -0.031551 0.000889 4 H 0.386479 -0.029655 -0.023945 0.529803 -0.035661 0.004302 5 C 0.337168 -0.036612 -0.031551 -0.035661 4.792238 0.399820 6 H -0.049671 -0.004061 0.000889 0.004302 0.399820 0.531745 7 H -0.045429 0.004277 -0.000858 -0.004463 0.405465 -0.034441 8 O -0.050412 -0.000754 0.003124 0.002002 0.211644 -0.033253 9 H -0.003830 0.003641 -0.000047 -0.000447 -0.027930 -0.004320 10 O 0.000022 0.000002 0.000000 0.000000 -0.001605 0.006696 11 H -0.000001 0.000000 0.000000 0.000000 0.000069 -0.000196 12 H -0.000003 0.000000 0.000000 0.000000 0.000068 -0.000194 7 8 9 10 11 12 1 C -0.045429 -0.050412 -0.003830 0.000022 -0.000001 -0.000003 2 H 0.004277 -0.000754 0.003641 0.000002 0.000000 0.000000 3 H -0.000858 0.003124 -0.000047 0.000000 0.000000 0.000000 4 H -0.004463 0.002002 -0.000447 0.000000 0.000000 0.000000 5 C 0.405465 0.211644 -0.027930 -0.001605 0.000069 0.000068 6 H -0.034441 -0.033253 -0.004320 0.006696 -0.000196 -0.000194 7 H 0.545889 -0.038641 0.005963 0.000014 -0.000001 -0.000001 8 O -0.038641 8.391959 0.256009 0.000005 -0.000001 0.000000 9 H 0.005963 0.256009 0.343745 0.000004 0.000000 0.000000 10 O 0.000014 0.000005 0.000004 8.331094 0.265176 0.264609 11 H -0.000001 -0.000001 0.000000 0.265176 0.315735 -0.018212 12 H -0.000001 0.000000 0.000000 0.264609 -0.018212 0.318475 Mulliken atomic charges: 1 1 C -0.497689 2 H 0.145439 3 H 0.156669 4 H 0.171584 5 C -0.013113 6 H 0.182681 7 H 0.162226 8 O -0.741682 9 H 0.427213 10 O -0.866018 11 H 0.437432 12 H 0.435257 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023996 5 C 0.331794 8 O -0.314469 10 O 0.006672 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 698.0161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4124 Y= 1.4859 Z= -1.1750 Tot= 3.9029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.3242 YY= -27.3102 ZZ= -24.3294 XY= -2.3822 XZ= -0.1661 YZ= 1.2130 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6638 YY= -5.3223 ZZ= -2.3415 XY= -2.3822 XZ= -0.1661 YZ= 1.2130 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.4830 YYY= -0.8246 ZZZ= -3.5626 XYY= 16.9143 XXY= 2.8603 XXZ= -5.0024 XZZ= -0.1361 YZZ= -4.6940 YYZ= -2.8790 XYZ= -4.9725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.9674 YYYY= -168.0764 ZZZZ= -46.3802 XXXY= -1.3353 XXXZ= -15.3989 YYYX= 4.8609 YYYZ= 6.6131 ZZZX= 2.0917 ZZZY= 4.1375 XXYY= -108.3222 XXZZ= -110.1580 YYZZ= -31.9333 XXYZ= -6.7303 YYXZ= 1.4639 ZZXY= 7.0664 N-N= 1.216024047368D+02 E-N=-7.855563036424D+02 KE= 2.295494012287D+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-H21\\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,6,1.,5,90.,8,dih,0\O,6,rAH, 10,90.,5,180.,0\H,11,0.9572,6,127.74,10,0.,0\H,11,0.9572,6,127.74,10,1 80.,0\\rAH=2.79574921\dih=-43.22518099\\Version=AM64L-G09RevA.01\State =1-A\HF=-230.0862767\RMSD=4.601e-09\RMSF=8.293e-03\Dipole=-0.1015606,0 .2631749,1.5094034\Quadrupole=-1.2893104,-1.2345766,2.523887,0.4441282 ,4.7020464,1.5675566\PG=C01 [X(C2H8O2)]\\@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 31 15:09:32 2015.