Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/18799/Gau-1293.inp -scrdir=/home/scan-user-1/run/18799/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 1294. 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.02, 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: EM64L-G09RevA.02 11-Jun-2009 30-Oct-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3082260.cx1/rwf %NoSave ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Ge_opt_3 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0.66028 0. Ge 1.6445 -0.06183 0. H 2.58786 1.23159 -0.00016 H 1.98268 -0.94701 1.29257 H 1.98261 -0.94729 -1.2924 Ge -1.6445 -0.06183 0. H -1.98265 -0.94714 1.29249 H -2.58786 1.23159 -0.00001 H -1.98264 -0.94716 -1.29248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.796 estimate D2E/DX2 ! ! R2 R(1,6) 1.796 estimate D2E/DX2 ! ! R3 R(2,3) 1.6009 estimate D2E/DX2 ! ! R4 R(2,4) 1.6027 estimate D2E/DX2 ! ! R5 R(2,5) 1.6027 estimate D2E/DX2 ! ! R6 R(6,7) 1.6027 estimate D2E/DX2 ! ! R7 R(6,8) 1.6009 estimate D2E/DX2 ! ! R8 R(6,9) 1.6027 estimate D2E/DX2 ! ! A1 A(2,1,6) 132.5873 estimate D2E/DX2 ! ! A2 A(1,2,3) 102.3991 estimate D2E/DX2 ! ! A3 A(1,2,4) 114.5356 estimate D2E/DX2 ! ! A4 A(1,2,5) 114.5374 estimate D2E/DX2 ! ! A5 A(3,2,4) 108.7819 estimate D2E/DX2 ! ! A6 A(3,2,5) 108.782 estimate D2E/DX2 ! ! A7 A(4,2,5) 107.4992 estimate D2E/DX2 ! ! A8 A(1,6,7) 114.5366 estimate D2E/DX2 ! ! A9 A(1,6,8) 102.3991 estimate D2E/DX2 ! ! A10 A(1,6,9) 114.5364 estimate D2E/DX2 ! ! A11 A(7,6,8) 108.782 estimate D2E/DX2 ! ! A12 A(7,6,9) 107.4992 estimate D2E/DX2 ! ! A13 A(8,6,9) 108.782 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.994 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -62.4424 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 62.4294 estimate D2E/DX2 ! ! D4 D(2,1,6,7) 62.4364 estimate D2E/DX2 ! ! D5 D(2,1,6,8) -179.9995 estimate D2E/DX2 ! ! D6 D(2,1,6,9) -62.4354 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 37 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.660275 0.000001 2 32 0 1.644495 -0.061825 0.000000 3 1 0 2.587857 1.231590 -0.000161 4 1 0 1.982682 -0.947013 1.292572 5 1 0 1.982609 -0.947285 -1.292404 6 32 0 -1.644495 -0.061825 0.000000 7 1 0 -1.982653 -0.947141 1.292491 8 1 0 -2.587857 1.231590 -0.000012 9 1 0 -1.982638 -0.947157 -1.292484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Ge 1.796049 0.000000 3 H 2.650171 1.600892 0.000000 4 H 2.860969 1.602707 2.604555 0.000000 5 H 2.860996 1.602707 2.604556 2.584976 0.000000 6 Ge 1.796049 3.288990 4.425576 3.951040 3.950978 7 H 2.860984 3.951015 5.225646 3.965335 4.733390 8 H 2.650171 4.425576 5.175714 5.225602 5.225604 9 H 2.860980 3.951003 5.225559 4.733527 3.965247 6 7 8 9 6 Ge 0.000000 7 H 1.602707 0.000000 8 H 1.600892 2.604555 0.000000 9 H 1.602707 2.584975 2.604556 0.000000 Stoichiometry Ge2H6O Framework group C1[X(Ge2H6O)] Deg. of freedom 21 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 8 0 0.000000 0.660275 0.000000 2 32 0 1.644495 -0.061825 0.000000 3 1 0 2.587857 1.231590 -0.000161 4 1 0 1.982682 -0.947013 1.292572 5 1 0 1.982609 -0.947285 -1.292404 6 32 0 -1.644495 -0.061825 0.000000 7 1 0 -1.982653 -0.947141 1.292491 8 1 0 -2.587857 1.231590 -0.000012 9 1 0 -1.982638 -0.947157 -1.292484 --------------------------------------------------------------------- Rotational constants (GHZ): 24.1271932 1.1593940 1.1398405 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 43.7912378673 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1182. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.98D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1353499. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.3665049539 A.U. after 14 cycles Convg = 0.2989D-09 -V/T = 2.0669 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13389 -0.95856 -0.57940 -0.52487 -0.41230 Alpha occ. eigenvalues -- -0.38561 -0.38334 -0.35104 -0.33969 -0.30123 Alpha occ. eigenvalues -- -0.29397 Alpha virt. eigenvalues -- -0.02667 0.03793 0.04904 0.06363 0.06433 Alpha virt. eigenvalues -- 0.07218 0.09102 0.11001 0.24887 0.24969 Alpha virt. eigenvalues -- 0.26335 0.27923 0.35763 0.36609 0.71979 Alpha virt. eigenvalues -- 0.75730 0.84794 0.87738 0.94802 1.01106 Alpha virt. eigenvalues -- 1.01210 1.01888 1.09903 1.43378 17.93043 Alpha virt. eigenvalues -- 19.17133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.569868 0.219123 -0.022500 -0.017264 -0.017263 0.219123 2 Ge 0.219123 2.119187 0.358296 0.322693 0.322689 -0.033997 3 H -0.022500 0.358296 0.758719 -0.014892 -0.014892 0.001114 4 H -0.017264 0.322693 -0.014892 0.819161 -0.017980 -0.001475 5 H -0.017263 0.322689 -0.014892 -0.017980 0.819166 -0.001476 6 Ge 0.219123 -0.033997 0.001114 -0.001475 -0.001476 2.119187 7 H -0.017263 -0.001475 -0.000004 0.000258 -0.000009 0.322691 8 H -0.022500 0.001114 -0.000002 -0.000004 -0.000004 0.358296 9 H -0.017263 -0.001476 -0.000004 -0.000009 0.000258 0.322692 7 8 9 1 O -0.017263 -0.022500 -0.017263 2 Ge -0.001475 0.001114 -0.001476 3 H -0.000004 -0.000002 -0.000004 4 H 0.000258 -0.000004 -0.000009 5 H -0.000009 -0.000004 0.000258 6 Ge 0.322691 0.358296 0.322692 7 H 0.819165 -0.014892 -0.017980 8 H -0.014892 0.758719 -0.014892 9 H -0.017980 -0.014892 0.819163 Mulliken atomic charges: 1 1 O -0.894061 2 Ge 0.693845 3 H -0.065835 4 H -0.090489 5 H -0.090491 6 Ge 0.693845 7 H -0.090490 8 H -0.065835 9 H -0.090489 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.894061 2 Ge 0.447031 6 Ge 0.447031 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 320.5254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.6487 Z= 0.0000 Tot= 1.6487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5013 YY= -37.8039 ZZ= -36.2367 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0127 YY= -2.2900 ZZ= -0.7227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.5151 ZZZ= -0.0004 XYY= 0.0000 XXY= -2.2776 XXZ= -0.0001 XZZ= 0.0000 YZZ= 1.9903 YYZ= 0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -597.6802 YYYY= -114.0040 ZZZZ= -98.1318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -0.0008 ZZZY= 0.0001 XXYY= -127.5326 XXZZ= -124.2867 YYZZ= -36.3178 XXYZ= 0.0004 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 4.379123786728D+01 E-N=-2.864034325835D+02 KE= 8.095284964083D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1182. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 8 0.000000003 -0.021569562 -0.000000200 2 32 0.024908422 0.010025294 0.000000544 3 1 -0.008269460 -0.014469193 0.000001533 4 1 -0.007553352 0.007613092 -0.011058052 5 1 -0.007553475 0.007615589 0.011056197 6 32 -0.024908398 0.010025375 -0.000000233 7 1 0.007553502 0.007614204 -0.011056981 8 1 0.008269461 -0.014469192 0.000000118 9 1 0.007553299 0.007614394 0.011057075 ------------------------------------------------------------------- Cartesian Forces: Max 0.024908422 RMS 0.011241070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016563123 RMS 0.009212784 Search for a local minimum. Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.03466 0.03466 0.10360 0.10360 0.11498 Eigenvalues --- 0.11498 0.13957 0.13957 0.13957 0.13957 Eigenvalues --- 0.14019 0.14019 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.24440 0.24440 Eigenvalues --- 0.250001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.43521455D-02 EMin= 3.46604305D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.07171440 RMS(Int)= 0.00225300 Iteration 2 RMS(Cart)= 0.00210801 RMS(Int)= 0.00130755 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00130754 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00130754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39404 -0.00293 0.00000 -0.01118 -0.01118 3.38286 R2 3.39404 -0.00293 0.00000 -0.01118 -0.01118 3.38286 R3 3.02525 -0.01656 0.00000 -0.10571 -0.10571 2.91954 R4 3.02868 -0.01472 0.00000 -0.09430 -0.09430 2.93437 R5 3.02868 -0.01472 0.00000 -0.09430 -0.09430 2.93438 R6 3.02868 -0.01472 0.00000 -0.09430 -0.09430 2.93438 R7 3.02525 -0.01656 0.00000 -0.10571 -0.10571 2.91954 R8 3.02868 -0.01472 0.00000 -0.09430 -0.09430 2.93437 A1 2.31409 0.01448 0.00000 0.05403 0.05403 2.36812 A2 1.78720 0.00883 0.00000 0.05870 0.05902 1.84622 A3 1.99902 -0.00899 0.00000 -0.05560 -0.05693 1.94210 A4 1.99905 -0.00900 0.00000 -0.05562 -0.05694 1.94211 A5 1.89860 0.00310 0.00000 0.02589 0.02620 1.92481 A6 1.89860 0.00310 0.00000 0.02589 0.02620 1.92481 A7 1.87622 0.00421 0.00000 0.01081 0.00806 1.88428 A8 1.99904 -0.00900 0.00000 -0.05561 -0.05694 1.94211 A9 1.78720 0.00883 0.00000 0.05870 0.05902 1.84622 A10 1.99904 -0.00900 0.00000 -0.05561 -0.05693 1.94210 A11 1.89860 0.00310 0.00000 0.02589 0.02620 1.92481 A12 1.87622 0.00421 0.00000 0.01081 0.00806 1.88428 A13 1.89860 0.00310 0.00000 0.02589 0.02620 1.92481 D1 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D2 -1.08982 0.00491 0.00000 0.04104 0.03862 -1.05120 D3 1.08960 -0.00491 0.00000 -0.04104 -0.03861 1.05099 D4 1.08972 -0.00491 0.00000 -0.04104 -0.03862 1.05110 D5 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D6 -1.08970 0.00491 0.00000 0.04104 0.03862 -1.05109 Item Value Threshold Converged? Maximum Force 0.016563 0.000450 NO RMS Force 0.009213 0.000300 NO Maximum Displacement 0.139777 0.001800 NO RMS Displacement 0.071737 0.001200 NO Predicted change in Energy=-7.769802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.631990 0.000000 2 32 0 1.657921 -0.043194 0.000001 3 1 0 2.607795 1.175257 -0.000156 4 1 0 1.908726 -0.921098 1.256018 5 1 0 1.908642 -0.921355 -1.255855 6 32 0 -1.657921 -0.043194 -0.000001 7 1 0 -1.908691 -0.921218 1.255941 8 1 0 -2.607795 1.175257 -0.000013 9 1 0 -1.908678 -0.921236 -1.255932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Ge 1.790133 0.000000 3 H 2.663782 1.544954 0.000000 4 H 2.762771 1.552804 2.541924 0.000000 5 H 2.762783 1.552805 2.541924 2.511874 0.000000 6 Ge 1.790133 3.315841 4.436322 3.881916 3.881843 7 H 2.762779 3.881885 5.135332 3.817417 4.569590 8 H 2.663782 4.436322 5.215590 5.135298 5.135282 9 H 2.762775 3.881874 5.135249 4.569734 3.817320 6 7 8 9 6 Ge 0.000000 7 H 1.552804 0.000000 8 H 1.544954 2.541923 0.000000 9 H 1.552804 2.511874 2.541924 0.000000 Stoichiometry Ge2H6O Framework group C1[X(Ge2H6O)] Deg. of freedom 21 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 8 0 0.000000 0.619720 0.000000 2 32 0 1.657921 -0.055465 0.000001 3 1 0 2.607795 1.162986 -0.000156 4 1 0 1.908726 -0.933369 1.256018 5 1 0 1.908642 -0.933626 -1.255855 6 32 0 -1.657921 -0.055465 -0.000001 7 1 0 -1.908691 -0.933489 1.255941 8 1 0 -2.607795 1.162986 -0.000013 9 1 0 -1.908678 -0.933507 -1.255932 --------------------------------------------------------------------- Rotational constants (GHZ): 26.3283271 1.1456536 1.1290743 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 44.3847825888 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1182. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.98D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1352291. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.3749258833 A.U. after 13 cycles Convg = 0.1995D-09 -V/T = 2.0650 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1182. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 8 0.000000001 -0.011454530 -0.000000178 2 32 0.002020785 0.005543338 0.000000368 3 1 -0.000399097 -0.001138898 0.000000080 4 1 -0.001506767 0.000661342 -0.000072766 5 1 -0.001507091 0.000661482 0.000072500 6 32 -0.002020784 0.005543338 -0.000000032 7 1 0.001506956 0.000661428 -0.000072613 8 1 0.000399094 -0.001138899 0.000000004 9 1 0.001506902 0.000661399 0.000072636 ------------------------------------------------------------------- Cartesian Forces: Max 0.011454530 RMS 0.002819230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010668068 RMS 0.002711671 Search for a local minimum. Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.42D-03 DEPred=-7.77D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9931D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.03466 0.03466 0.10538 0.10962 0.11377 Eigenvalues --- 0.11377 0.13428 0.13957 0.13957 0.13957 Eigenvalues --- 0.14011 0.14019 0.15917 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16207 0.24440 0.24544 Eigenvalues --- 0.246131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.68605165D-04 EMin= 3.46604305D-02 Quartic linear search produced a step of 0.17451. Iteration 1 RMS(Cart)= 0.01877597 RMS(Int)= 0.00051260 Iteration 2 RMS(Cart)= 0.00072064 RMS(Int)= 0.00038681 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00038681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38286 -0.00345 -0.00195 -0.01496 -0.01692 3.36595 R2 3.38286 -0.00345 -0.00195 -0.01496 -0.01692 3.36595 R3 2.91954 -0.00114 -0.01845 0.00688 -0.01157 2.90797 R4 2.93437 -0.00068 -0.01646 0.00899 -0.00747 2.92691 R5 2.93438 -0.00068 -0.01646 0.00899 -0.00746 2.92691 R6 2.93438 -0.00068 -0.01646 0.00899 -0.00747 2.92691 R7 2.91954 -0.00114 -0.01845 0.00688 -0.01157 2.90797 R8 2.93437 -0.00068 -0.01646 0.00899 -0.00747 2.92691 A1 2.36812 0.01067 0.00943 0.04245 0.05188 2.41999 A2 1.84622 0.00206 0.01030 0.00788 0.01827 1.86449 A3 1.94210 -0.00294 -0.00993 -0.01376 -0.02406 1.91804 A4 1.94211 -0.00294 -0.00994 -0.01377 -0.02407 1.91804 A5 1.92481 0.00093 0.00457 0.00444 0.00911 1.93391 A6 1.92481 0.00093 0.00457 0.00444 0.00910 1.93391 A7 1.88428 0.00195 0.00141 0.01062 0.01122 1.89550 A8 1.94211 -0.00294 -0.00994 -0.01376 -0.02407 1.91804 A9 1.84622 0.00206 0.01030 0.00788 0.01827 1.86449 A10 1.94210 -0.00294 -0.00994 -0.01376 -0.02406 1.91804 A11 1.92481 0.00093 0.00457 0.00444 0.00910 1.93391 A12 1.88428 0.00195 0.00141 0.01062 0.01122 1.89550 A13 1.92481 0.00093 0.00457 0.00444 0.00910 1.93391 D1 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D2 -1.05120 0.00076 0.00674 0.00262 0.00863 -1.04258 D3 1.05099 -0.00076 -0.00674 -0.00261 -0.00862 1.04237 D4 1.05110 -0.00076 -0.00674 -0.00262 -0.00862 1.04248 D5 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D6 -1.05109 0.00076 0.00674 0.00262 0.00862 -1.04246 Item Value Threshold Converged? Maximum Force 0.010668 0.000450 NO RMS Force 0.002712 0.000300 NO Maximum Displacement 0.083178 0.001800 NO RMS Displacement 0.018853 0.001200 NO Predicted change in Energy=-6.168161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.587975 -0.000001 2 32 0 1.666499 -0.040825 0.000002 3 1 0 2.603278 1.180014 -0.000154 4 1 0 1.900517 -0.913660 1.257913 5 1 0 1.900430 -0.913912 -1.257752 6 32 0 -1.666499 -0.040825 -0.000001 7 1 0 -1.900480 -0.913775 1.257838 8 1 0 -2.603277 1.180014 -0.000016 9 1 0 -1.900467 -0.913797 -1.257827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Ge 1.781182 0.000000 3 H 2.669750 1.538831 0.000000 4 H 2.729326 1.548853 2.541668 0.000000 5 H 2.729329 1.548854 2.541668 2.515665 0.000000 6 Ge 1.781182 3.332998 4.440883 3.881726 3.881649 7 H 2.729328 3.881692 5.123507 3.800997 4.557972 8 H 2.669750 4.440883 5.206555 5.123478 5.123456 9 H 2.729326 3.881683 5.123427 4.558117 3.800897 6 7 8 9 6 Ge 0.000000 7 H 1.548854 0.000000 8 H 1.538831 2.541667 0.000000 9 H 1.548854 2.515665 2.541668 0.000000 Stoichiometry Ge2H6O Framework group C1[X(Ge2H6O)] Deg. of freedom 21 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 8 0 0.000000 0.577771 -0.000001 2 32 0 1.666499 -0.051029 0.000001 3 1 0 2.603278 1.169810 -0.000154 4 1 0 1.900517 -0.923864 1.257912 5 1 0 1.900430 -0.924116 -1.257753 6 32 0 -1.666499 -0.051029 -0.000001 7 1 0 -1.900480 -0.923979 1.257838 8 1 0 -2.603277 1.169810 -0.000016 9 1 0 -1.900467 -0.924001 -1.257827 --------------------------------------------------------------------- Rotational constants (GHZ): 27.6134640 1.1352007 1.1212335 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 44.5610269901 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1182. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.98D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1352291. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.3757542630 A.U. after 12 cycles Convg = 0.1354D-09 -V/T = 2.0646 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1182. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 8 0.000000000 -0.006168384 -0.000000050 2 32 -0.001496515 0.002797169 0.000000087 3 1 0.000707895 0.000513041 -0.000000045 4 1 0.000192501 -0.000112962 0.000622259 5 1 0.000192433 -0.000113056 -0.000622276 6 32 0.001496515 0.002797162 0.000000036 7 1 -0.000192465 -0.000112989 0.000622270 8 1 -0.000707896 0.000513040 -0.000000022 9 1 -0.000192467 -0.000113021 -0.000622259 ------------------------------------------------------------------- Cartesian Forces: Max 0.006168384 RMS 0.001508655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009043272 RMS 0.001826776 Search for a local minimum. Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.28D-04 DEPred=-6.17D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 8.73D-02 DXNew= 8.4853D-01 2.6186D-01 Trust test= 1.34D+00 RLast= 8.73D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.03466 0.03466 0.07911 0.11171 0.11363 Eigenvalues --- 0.11363 0.11576 0.13957 0.13957 0.13957 Eigenvalues --- 0.14011 0.14019 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16072 0.16200 0.23880 0.24440 Eigenvalues --- 0.275321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.79252552D-04 EMin= 3.46604304D-02 Quartic linear search produced a step of 0.67869. Iteration 1 RMS(Cart)= 0.04056010 RMS(Int)= 0.00086762 Iteration 2 RMS(Cart)= 0.00183746 RMS(Int)= 0.00015168 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36595 -0.00147 -0.01148 -0.00593 -0.01741 3.34854 R2 3.36595 -0.00147 -0.01148 -0.00593 -0.01741 3.34854 R3 2.90797 0.00084 -0.00785 0.00591 -0.00195 2.90602 R4 2.92691 0.00060 -0.00507 0.00287 -0.00220 2.92471 R5 2.92691 0.00060 -0.00507 0.00287 -0.00220 2.92471 R6 2.92691 0.00060 -0.00507 0.00287 -0.00220 2.92471 R7 2.90797 0.00084 -0.00785 0.00591 -0.00195 2.90602 R8 2.92691 0.00060 -0.00507 0.00287 -0.00220 2.92471 A1 2.41999 0.00904 0.03521 0.04778 0.08299 2.50298 A2 1.86449 0.00036 0.01240 0.00195 0.01441 1.87890 A3 1.91804 0.00003 -0.01633 0.00320 -0.01325 1.90479 A4 1.91804 0.00003 -0.01634 0.00320 -0.01326 1.90478 A5 1.93391 -0.00037 0.00618 -0.00500 0.00123 1.93514 A6 1.93391 -0.00037 0.00618 -0.00500 0.00123 1.93514 A7 1.89550 0.00031 0.00762 0.00174 0.00905 1.90456 A8 1.91804 0.00003 -0.01633 0.00320 -0.01326 1.90478 A9 1.86449 0.00036 0.01240 0.00195 0.01441 1.87890 A10 1.91804 0.00003 -0.01633 0.00320 -0.01326 1.90478 A11 1.93391 -0.00037 0.00618 -0.00500 0.00123 1.93514 A12 1.89550 0.00031 0.00762 0.00174 0.00905 1.90456 A13 1.93391 -0.00037 0.00618 -0.00500 0.00123 1.93514 D1 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D2 -1.04258 -0.00021 0.00585 -0.00306 0.00250 -1.04008 D3 1.04237 0.00021 -0.00585 0.00306 -0.00249 1.03987 D4 1.04248 0.00021 -0.00585 0.00306 -0.00249 1.03999 D5 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D6 -1.04246 -0.00021 0.00585 -0.00306 0.00250 -1.03997 Item Value Threshold Converged? Maximum Force 0.009043 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.141169 0.001800 NO RMS Displacement 0.039800 0.001200 NO Predicted change in Energy=-4.033547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.513271 -0.000001 2 32 0 1.682403 -0.042962 0.000002 3 1 0 2.585165 1.201970 -0.000150 4 1 0 1.931796 -0.904896 1.261042 5 1 0 1.931713 -0.905143 -1.260886 6 32 0 -1.682403 -0.042962 -0.000001 7 1 0 -1.931761 -0.905005 1.260972 8 1 0 -2.585165 1.201970 -0.000019 9 1 0 -1.931749 -0.905034 -1.260956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Ge 1.771970 0.000000 3 H 2.675329 1.537802 0.000000 4 H 2.707999 1.547691 2.540941 0.000000 5 H 2.707997 1.547692 2.540941 2.521928 0.000000 6 Ge 1.771970 3.364807 4.445446 3.923722 3.923650 7 H 2.707999 3.923690 5.141244 3.863557 4.613697 8 H 2.675329 4.445446 5.170330 5.141215 5.141196 9 H 2.707998 3.923682 5.141168 4.613832 3.863462 6 7 8 9 6 Ge 0.000000 7 H 1.547692 0.000000 8 H 1.537802 2.540940 0.000000 9 H 1.547692 2.521928 2.540941 0.000000 Stoichiometry Ge2H6O Framework group C1[X(Ge2H6O)] Deg. of freedom 21 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 8 0 0.000000 0.511470 -0.000001 2 32 0 1.682403 -0.044763 0.000002 3 1 0 2.585165 1.200169 -0.000151 4 1 0 1.931796 -0.906697 1.261041 5 1 0 1.931713 -0.906944 -1.260887 6 32 0 -1.682403 -0.044763 -0.000001 7 1 0 -1.931761 -0.906806 1.260972 8 1 0 -2.585165 1.200169 -0.000020 9 1 0 -1.931749 -0.906835 -1.260956 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5402009 1.1146695 1.1042251 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 44.6509030257 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1182. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.98D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1352895. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.3763605331 A.U. after 12 cycles Convg = 0.1149D-09 -V/T = 2.0643 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1182. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 8 0.000000000 -0.002262478 0.000000055 2 32 -0.002607015 0.000841058 -0.000000161 3 1 0.000824988 0.001104511 -0.000000072 4 1 0.001037728 -0.000407091 0.000705483 5 1 0.001037877 -0.000407239 -0.000705347 6 32 0.002607014 0.000841053 0.000000081 7 1 -0.001037813 -0.000407147 0.000705407 8 1 -0.000824988 0.001104511 -0.000000036 9 1 -0.001037792 -0.000407179 -0.000705410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607015 RMS 0.001069604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006846087 RMS 0.001647320 Search for a local minimum. Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.06D-04 DEPred=-4.03D-04 R= 1.50D+00 SS= 1.41D+00 RLast= 9.40D-02 DXNew= 8.4853D-01 2.8196D-01 Trust test= 1.50D+00 RLast= 9.40D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.03466 0.03466 0.03847 0.11271 0.11339 Eigenvalues --- 0.11339 0.11634 0.13957 0.13957 0.13957 Eigenvalues --- 0.14017 0.14019 0.15631 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16227 0.22942 0.24440 Eigenvalues --- 0.306851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.22288428D-04 EMin= 3.46604292D-02 Quartic linear search produced a step of 1.33193. Iteration 1 RMS(Cart)= 0.09383022 RMS(Int)= 0.00357369 Iteration 2 RMS(Cart)= 0.00721399 RMS(Int)= 0.00006828 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00006826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34854 -0.00008 -0.02319 -0.00335 -0.02654 3.32200 R2 3.34854 -0.00008 -0.02319 -0.00335 -0.02654 3.32200 R3 2.90602 0.00138 -0.00259 0.00692 0.00433 2.91035 R4 2.92471 0.00097 -0.00293 0.00464 0.00172 2.92643 R5 2.92471 0.00097 -0.00292 0.00464 0.00172 2.92643 R6 2.92471 0.00097 -0.00293 0.00464 0.00172 2.92643 R7 2.90602 0.00138 -0.00259 0.00692 0.00433 2.91035 R8 2.92471 0.00097 -0.00293 0.00464 0.00172 2.92643 A1 2.50298 0.00685 0.11054 0.04862 0.15916 2.66215 A2 1.87890 -0.00084 0.01919 -0.00464 0.01460 1.89350 A3 1.90479 0.00171 -0.01765 0.00997 -0.00770 1.89708 A4 1.90478 0.00171 -0.01766 0.00998 -0.00771 1.89707 A5 1.93514 -0.00092 0.00164 -0.00683 -0.00513 1.93001 A6 1.93514 -0.00092 0.00164 -0.00683 -0.00513 1.93001 A7 1.90456 -0.00065 0.01206 -0.00109 0.01086 1.91542 A8 1.90478 0.00171 -0.01766 0.00998 -0.00771 1.89708 A9 1.87890 -0.00084 0.01919 -0.00464 0.01460 1.89350 A10 1.90478 0.00171 -0.01766 0.00998 -0.00771 1.89708 A11 1.93514 -0.00092 0.00164 -0.00683 -0.00513 1.93001 A12 1.90456 -0.00065 0.01206 -0.00109 0.01086 1.91542 A13 1.93514 -0.00092 0.00164 -0.00683 -0.00513 1.93001 D1 3.14149 0.00000 0.00000 0.00000 0.00001 3.14150 D2 -1.04008 -0.00062 0.00333 -0.00523 -0.00204 -1.04212 D3 1.03987 0.00062 -0.00332 0.00524 0.00206 1.04193 D4 1.03999 0.00062 -0.00332 0.00524 0.00206 1.04204 D5 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D6 -1.03997 -0.00062 0.00333 -0.00523 -0.00205 -1.04201 Item Value Threshold Converged? Maximum Force 0.006846 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.278844 0.001800 NO RMS Displacement 0.091100 0.001200 NO Predicted change in Energy=-4.465578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.365713 -0.000001 2 32 0 1.707657 -0.051679 0.000002 3 1 0 2.528897 1.251183 -0.000142 4 1 0 2.014155 -0.888259 1.266634 5 1 0 2.014091 -0.888497 -1.266490 6 32 0 -1.707657 -0.051679 0.000000 7 1 0 -2.014128 -0.888355 1.266575 8 1 0 -2.528897 1.251183 -0.000027 9 1 0 -2.014118 -0.888400 -1.266549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Ge 1.757927 0.000000 3 H 2.679436 1.540092 0.000000 4 H 2.689541 1.548600 2.539073 0.000000 5 H 2.689535 1.548602 2.539073 2.533123 0.000000 6 Ge 1.757927 3.415314 4.432363 4.019467 4.019411 7 H 2.689538 4.019442 5.178926 4.028283 4.758462 8 H 2.679436 4.432363 5.057794 5.178896 5.178889 9 H 2.689538 4.019435 5.178859 4.758570 4.028208 6 7 8 9 6 Ge 0.000000 7 H 1.548601 0.000000 8 H 1.540092 2.539073 0.000000 9 H 1.548601 2.533124 2.539073 0.000000 Stoichiometry Ge2H6O Framework group C1[X(Ge2H6O)] Deg. of freedom 21 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 8 0 0.000000 0.384084 -0.000001 2 32 0 1.707657 -0.033309 0.000001 3 1 0 2.528897 1.269553 -0.000143 4 1 0 2.014155 -0.869888 1.266633 5 1 0 2.014091 -0.870127 -1.266490 6 32 0 -1.707657 -0.033309 -0.000001 7 1 0 -2.014128 -0.869985 1.266574 8 1 0 -2.528897 1.269553 -0.000027 9 1 0 -2.014118 -0.870030 -1.266549 --------------------------------------------------------------------- Rotational constants (GHZ): 33.0524946 1.0825682 1.0771314 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 44.7283874839 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1190. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.98D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1354103. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.3770760842 A.U. after 12 cycles Convg = 0.6228D-09 -V/T = 2.0640 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1190. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 8 -0.000000001 0.001181765 0.000000126 2 32 -0.001105893 -0.001029347 -0.000000332 3 1 0.000479595 0.001094278 -0.000000053 4 1 0.001346087 -0.000327883 0.000202947 5 1 0.001346412 -0.000327929 -0.000202749 6 32 0.001105893 -0.001029345 0.000000102 7 1 -0.001346270 -0.000327903 0.000202840 8 1 -0.000479593 0.001094279 -0.000000039 9 1 -0.001346231 -0.000327914 -0.000202843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346412 RMS 0.000785536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004117785 RMS 0.001607213 Search for a local minimum. Step number 5 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.16D-04 DEPred=-4.47D-04 R= 1.60D+00 SS= 1.41D+00 RLast= 1.67D-01 DXNew= 8.4853D-01 5.0031D-01 Trust test= 1.60D+00 RLast= 1.67D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02093 0.03466 0.03466 0.11302 0.11302 Eigenvalues --- 0.11314 0.11504 0.13957 0.13957 0.13957 Eigenvalues --- 0.14019 0.14023 0.15269 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16229 0.20347 0.24440 Eigenvalues --- 0.308111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.33790377D-04 EMin= 2.09267830D-02 Quartic linear search produced a step of 1.18059. Iteration 1 RMS(Cart)= 0.12413970 RMS(Int)= 0.00767077 Iteration 2 RMS(Cart)= 0.01717703 RMS(Int)= 0.00010345 Iteration 3 RMS(Cart)= 0.00020590 RMS(Int)= 0.00001991 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32200 0.00215 -0.03133 0.00902 -0.02231 3.29969 R2 3.32200 0.00215 -0.03133 0.00902 -0.02231 3.29969 R3 2.91035 0.00118 0.00511 0.00614 0.01125 2.92161 R4 2.92643 0.00061 0.00203 0.00199 0.00401 2.93044 R5 2.92643 0.00061 0.00203 0.00198 0.00401 2.93045 R6 2.92643 0.00061 0.00203 0.00199 0.00401 2.93045 R7 2.91035 0.00118 0.00511 0.00614 0.01125 2.92161 R8 2.92643 0.00061 0.00203 0.00199 0.00401 2.93045 A1 2.66215 0.00412 0.18791 0.03351 0.22142 2.88356 A2 1.89350 -0.00149 0.01724 -0.00711 0.01015 1.90365 A3 1.89708 0.00252 -0.00910 0.01207 0.00296 1.90005 A4 1.89707 0.00252 -0.00910 0.01207 0.00297 1.90004 A5 1.93001 -0.00100 -0.00605 -0.00541 -0.01145 1.91856 A6 1.93001 -0.00100 -0.00605 -0.00541 -0.01145 1.91856 A7 1.91542 -0.00140 0.01282 -0.00555 0.00724 1.92265 A8 1.89708 0.00252 -0.00910 0.01207 0.00297 1.90004 A9 1.89350 -0.00149 0.01724 -0.00711 0.01015 1.90365 A10 1.89708 0.00252 -0.00910 0.01207 0.00297 1.90004 A11 1.93001 -0.00100 -0.00605 -0.00541 -0.01145 1.91856 A12 1.91542 -0.00140 0.01282 -0.00555 0.00724 1.92266 A13 1.93001 -0.00100 -0.00605 -0.00541 -0.01145 1.91856 D1 3.14150 0.00000 0.00001 0.00000 0.00001 3.14151 D2 -1.04212 -0.00062 -0.00241 -0.00364 -0.00610 -1.04822 D3 1.04193 0.00062 0.00243 0.00365 0.00612 1.04806 D4 1.04204 0.00062 0.00243 0.00365 0.00612 1.04816 D5 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D6 -1.04201 -0.00062 -0.00242 -0.00365 -0.00610 -1.04812 Item Value Threshold Converged? Maximum Force 0.004118 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.396287 0.001800 NO RMS Displacement 0.135537 0.001200 NO Predicted change in Energy=-2.499306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.156007 -0.000001 2 32 0 1.731608 -0.068644 0.000000 3 1 0 2.420558 1.315412 -0.000129 4 1 0 2.134612 -0.859473 1.271584 5 1 0 2.134578 -0.859694 -1.271457 6 32 0 -1.731608 -0.068644 0.000001 7 1 0 -2.134598 -0.859549 1.271542 8 1 0 -2.420558 1.315412 -0.000039 9 1 0 -2.134592 -0.859618 -1.271499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Ge 1.746120 0.000000 3 H 2.683900 1.546048 0.000000 4 H 2.684156 1.550725 2.535576 0.000000 5 H 2.684152 1.550725 2.535577 2.543040 0.000000 6 Ge 1.746120 3.463216 4.376768 4.146082 4.146053 7 H 2.684154 4.146070 5.205482 4.269209 4.969175 8 H 2.683901 4.376768 4.841116 5.205451 5.205464 9 H 2.684155 4.146065 5.205433 4.969243 4.269170 6 7 8 9 6 Ge 0.000000 7 H 1.550725 0.000000 8 H 1.546048 2.535576 0.000000 9 H 1.550725 2.543041 2.535576 0.000000 Stoichiometry Ge2H6O Framework group C1[X(Ge2H6O)] Deg. of freedom 21 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 8 0 0.000000 0.206682 -0.000001 2 32 0 1.731608 -0.017969 0.000000 3 1 0 2.420558 1.366087 -0.000129 4 1 0 2.134612 -0.808798 1.271583 5 1 0 2.134578 -0.809019 -1.271457 6 32 0 -1.731608 -0.017969 0.000000 7 1 0 -2.134598 -0.808874 1.271541 8 1 0 -2.420558 1.366087 -0.000039 9 1 0 -2.134592 -0.808943 -1.271499 --------------------------------------------------------------------- Rotational constants (GHZ): 37.0296677 1.0528804 1.0515383 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 44.7393237247 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1186. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.98D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1354103. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.3776192807 A.U. after 13 cycles Convg = 0.3570D-09 -V/T = 2.0639 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1186. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 8 0.000000000 0.001525150 0.000000083 2 32 0.002408164 -0.000906318 -0.000000278 3 1 -0.000194390 0.000232282 0.000000002 4 1 0.000697557 -0.000044339 -0.000580614 5 1 0.000697821 -0.000044198 0.000580744 6 32 -0.002408163 -0.000906309 0.000000067 7 1 -0.000697717 -0.000044291 -0.000580679 8 1 0.000194394 0.000232283 -0.000000009 9 1 -0.000697666 -0.000044259 0.000580685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408164 RMS 0.000840074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003677268 RMS 0.001332767 Search for a local minimum. Step number 6 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.43D-04 DEPred=-2.50D-04 R= 2.17D+00 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.4853D-01 6.7987D-01 Trust test= 2.17D+00 RLast= 2.27D-01 DXMaxT set to 6.80D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01109 0.03466 0.03466 0.11256 0.11256 Eigenvalues --- 0.11266 0.11523 0.13957 0.13957 0.13957 Eigenvalues --- 0.14019 0.14025 0.15629 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16198 0.19586 0.24440 Eigenvalues --- 0.310241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.83380964D-04 EMin= 1.10863653D-02 Quartic linear search produced a step of 0.55093. Iteration 1 RMS(Cart)= 0.08826714 RMS(Int)= 0.00324482 Iteration 2 RMS(Cart)= 0.00597569 RMS(Int)= 0.00001454 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00001437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29969 0.00368 -0.01229 0.01274 0.00045 3.30013 R2 3.29969 0.00368 -0.01229 0.01274 0.00045 3.30013 R3 2.92161 0.00012 0.00620 -0.00181 0.00439 2.92600 R4 2.93044 -0.00027 0.00221 -0.00369 -0.00148 2.92897 R5 2.93045 -0.00027 0.00221 -0.00369 -0.00148 2.92897 R6 2.93045 -0.00027 0.00221 -0.00369 -0.00148 2.92897 R7 2.92161 0.00012 0.00620 -0.00181 0.00439 2.92600 R8 2.93045 -0.00027 0.00221 -0.00369 -0.00148 2.92897 A1 2.88356 0.00187 0.12199 0.02002 0.14200 3.02556 A2 1.90365 -0.00114 0.00559 -0.00261 0.00297 1.90662 A3 1.90005 0.00161 0.00163 0.00333 0.00494 1.90499 A4 1.90004 0.00161 0.00163 0.00333 0.00495 1.90499 A5 1.91856 -0.00034 -0.00631 0.00073 -0.00559 1.91297 A6 1.91856 -0.00034 -0.00631 0.00073 -0.00559 1.91297 A7 1.92265 -0.00135 0.00399 -0.00544 -0.00148 1.92118 A8 1.90004 0.00161 0.00163 0.00333 0.00494 1.90499 A9 1.90365 -0.00114 0.00559 -0.00261 0.00297 1.90662 A10 1.90004 0.00161 0.00163 0.00333 0.00494 1.90499 A11 1.91856 -0.00034 -0.00631 0.00073 -0.00559 1.91297 A12 1.92266 -0.00135 0.00399 -0.00544 -0.00148 1.92118 A13 1.91856 -0.00034 -0.00631 0.00073 -0.00559 1.91297 D1 3.14151 0.00000 0.00001 0.00000 0.00001 3.14152 D2 -1.04822 -0.00014 -0.00336 0.00132 -0.00206 -1.05028 D3 1.04806 0.00014 0.00337 -0.00132 0.00207 1.05013 D4 1.04816 0.00014 0.00337 -0.00132 0.00207 1.05023 D5 -3.14157 0.00000 0.00000 0.00000 0.00001 -3.14157 D6 -1.04812 -0.00014 -0.00336 0.00132 -0.00206 -1.05018 Item Value Threshold Converged? Maximum Force 0.003677 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.255393 0.001800 NO RMS Displacement 0.088296 0.001200 NO Predicted change in Energy=-1.187289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.020859 0.000000 2 32 0 1.743418 -0.080397 -0.000001 3 1 0 2.337582 1.349436 -0.000119 4 1 0 2.208732 -0.836829 1.270280 5 1 0 2.208718 -0.837035 -1.270164 6 32 0 -1.743418 -0.080397 0.000001 7 1 0 -2.208725 -0.836889 1.270249 8 1 0 -2.337582 1.349436 -0.000048 9 1 0 -2.208724 -0.836975 -1.270196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Ge 1.746356 0.000000 3 H 2.688755 1.548372 0.000000 4 H 2.688446 1.549942 2.531852 0.000000 5 H 2.688444 1.549942 2.531852 2.540445 0.000000 6 Ge 1.746356 3.486835 4.324232 4.219631 4.219620 7 H 2.688444 4.219627 5.202188 4.417457 5.095832 8 H 2.688755 4.324232 4.675164 5.202159 5.202181 9 H 2.688445 4.219624 5.202152 5.095875 4.417442 6 7 8 9 6 Ge 0.000000 7 H 1.549942 0.000000 8 H 1.548372 2.531852 0.000000 9 H 1.549942 2.540445 2.531852 0.000000 Stoichiometry Ge2H6O Framework group C1[X(Ge2H6O)] Deg. of freedom 21 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 8 0 0.000000 0.093005 -0.000275 2 32 0 1.743418 -0.008251 0.000024 3 1 0 2.337582 1.421576 -0.004306 4 1 0 2.208731 -0.760937 1.272529 5 1 0 2.208718 -0.768627 -1.267905 6 32 0 -1.743418 -0.008251 0.000024 7 1 0 -2.208726 -0.760997 1.272495 8 1 0 -2.337582 1.421576 -0.004238 9 1 0 -2.208724 -0.768568 -1.267938 --------------------------------------------------------------------- Rotational constants (GHZ): 38.6254736 1.0386935 1.0385326 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 44.6713580150 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1184. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.98D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1354103. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.3778193401 A.U. after 12 cycles Convg = 0.3440D-09 -V/T = 2.0640 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1184. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 8 0.000000000 0.000465138 0.000000006 2 32 0.001834332 0.000037571 -0.000000145 3 1 -0.000322296 -0.000016394 0.000000015 4 1 0.000169542 -0.000126924 -0.000402633 5 1 0.000169651 -0.000126821 0.000402714 6 32 -0.001834332 0.000037577 -0.000000026 7 1 -0.000169616 -0.000126888 -0.000402655 8 1 0.000322299 -0.000016394 0.000000028 9 1 -0.000169580 -0.000126866 0.000402696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834332 RMS 0.000543822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001861599 RMS 0.000631370 Search for a local minimum. Step number 7 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.00D-04 DEPred=-1.19D-04 R= 1.69D+00 SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.1434D+00 4.2926D-01 Trust test= 1.69D+00 RLast= 1.43D-01 DXMaxT set to 6.80D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00708 0.03466 0.03466 0.11219 0.11229 Eigenvalues --- 0.11229 0.11647 0.13957 0.13957 0.13957 Eigenvalues --- 0.14019 0.14028 0.15822 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.19947 0.24440 Eigenvalues --- 0.264211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.90287712D-05 EMin= 7.07926728D-03 Quartic linear search produced a step of 0.74259. Iteration 1 RMS(Cart)= 0.06646062 RMS(Int)= 0.00195350 Iteration 2 RMS(Cart)= 0.00362037 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00186 0.00033 0.00191 0.00224 3.30237 R2 3.30013 0.00186 0.00033 0.00191 0.00224 3.30237 R3 2.92600 -0.00014 0.00326 -0.00175 0.00151 2.92751 R4 2.92897 -0.00022 -0.00110 -0.00101 -0.00211 2.92686 R5 2.92897 -0.00022 -0.00110 -0.00101 -0.00211 2.92686 R6 2.92897 -0.00022 -0.00110 -0.00101 -0.00211 2.92686 R7 2.92600 -0.00014 0.00326 -0.00175 0.00151 2.92751 R8 2.92897 -0.00022 -0.00110 -0.00101 -0.00211 2.92686 A1 3.02556 0.00070 0.10545 0.00479 0.11024 3.13580 A2 1.90662 -0.00068 0.00221 -0.00157 0.00063 1.90725 A3 1.90499 0.00051 0.00367 -0.00154 0.00212 1.90711 A4 1.90499 0.00051 0.00367 -0.00154 0.00213 1.90711 A5 1.91297 0.00018 -0.00415 0.00350 -0.00066 1.91231 A6 1.91297 0.00018 -0.00415 0.00350 -0.00066 1.91231 A7 1.92118 -0.00070 -0.00110 -0.00240 -0.00351 1.91767 A8 1.90499 0.00051 0.00367 -0.00154 0.00212 1.90711 A9 1.90662 -0.00068 0.00221 -0.00157 0.00063 1.90725 A10 1.90499 0.00051 0.00367 -0.00154 0.00213 1.90711 A11 1.91297 0.00018 -0.00415 0.00350 -0.00066 1.91231 A12 1.92118 -0.00070 -0.00110 -0.00240 -0.00351 1.91767 A13 1.91297 0.00018 -0.00415 0.00350 -0.00066 1.91231 D1 3.14152 0.00000 0.00001 0.00000 0.00001 3.14153 D2 -1.05028 0.00012 -0.00153 0.00239 0.00086 -1.04942 D3 1.05013 -0.00012 0.00154 -0.00239 -0.00085 1.04928 D4 1.05023 -0.00012 0.00154 -0.00239 -0.00085 1.04938 D5 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D6 -1.05018 0.00012 -0.00153 0.00239 0.00086 -1.04932 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.197075 0.001800 NO RMS Displacement 0.066783 0.001200 NO Predicted change in Energy=-2.972316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.083428 0.000000 2 32 0 1.747534 -0.088487 -0.000001 3 1 0 2.263211 1.372336 -0.000111 4 1 0 2.256555 -0.818170 1.267803 5 1 0 2.256554 -0.818361 -1.267695 6 32 0 -1.747534 -0.088487 0.000001 7 1 0 -2.256553 -0.818215 1.267780 8 1 0 -2.263211 1.372336 -0.000056 9 1 0 -2.256557 -0.818316 -1.267718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Ge 1.747541 0.000000 3 H 2.690981 1.549170 0.000000 4 H 2.690578 1.548828 2.531001 0.000000 5 H 2.690579 1.548827 2.531002 2.535498 0.000000 6 Ge 1.747541 3.495067 4.268499 4.262920 4.262921 7 H 2.690578 4.262920 5.180187 4.513108 5.176560 8 H 2.690981 4.268499 4.526423 5.180161 5.180188 9 H 2.690579 4.262921 5.180163 5.176586 4.513111 6 7 8 9 6 Ge 0.000000 7 H 1.548828 0.000000 8 H 1.549170 2.531001 0.000000 9 H 1.548827 2.535498 2.531001 0.000000 Stoichiometry Ge2H6O Framework group C1[X(Ge2H6O)] Deg. of freedom 21 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 8 0 0.000000 0.000000 0.004508 2 32 0 1.747534 0.000000 -0.000551 3 1 0 2.263211 -0.000005 1.460272 4 1 0 2.256554 -1.267747 -0.730333 5 1 0 2.256555 1.267751 -0.730326 6 32 0 -1.747534 0.000000 -0.000551 7 1 0 -2.256554 -1.267721 -0.730378 8 1 0 -2.263211 -0.000057 1.460272 9 1 0 -2.256556 1.267777 -0.730280 --------------------------------------------------------------------- Rotational constants (GHZ): 39.0923990 1.0339335 1.0338694 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 44.6380362423 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1184. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.98D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1354103. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.3778691327 A.U. after 14 cycles Convg = 0.2907D-09 -V/T = 2.0641 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1184. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 8 0.000000000 -0.000057057 -0.000000076 2 32 0.001040520 0.000364753 0.000000119 3 1 -0.000155565 -0.000037001 -0.000000027 4 1 -0.000059178 -0.000149616 -0.000077748 5 1 -0.000059199 -0.000149607 0.000077697 6 32 -0.001040520 0.000364755 0.000000075 7 1 0.000059172 -0.000149606 -0.000077738 8 1 0.000155566 -0.000037001 -0.000000009 9 1 0.000059205 -0.000149619 0.000077707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040520 RMS 0.000311125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000766492 RMS 0.000248154 Search for a local minimum. Step number 8 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.98D-05 DEPred=-2.97D-05 R= 1.68D+00 SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.1434D+00 3.3181D-01 Trust test= 1.68D+00 RLast= 1.11D-01 DXMaxT set to 6.80D-01 Eigenvalues --- 0.00516 0.03466 0.03466 0.11204 0.11215 Eigenvalues --- 0.11215 0.11311 0.13957 0.13957 0.13957 Eigenvalues --- 0.14019 0.14028 0.15394 0.15773 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20992 0.24440 Eigenvalues --- 0.246441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.93648597D-06. DIIS coeffs: 1.08857 -0.08857 Iteration 1 RMS(Cart)= 0.00206892 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30237 0.00077 0.00020 0.00351 0.00371 3.30608 R2 3.30237 0.00077 0.00020 0.00351 0.00371 3.30608 R3 2.92751 -0.00009 0.00013 -0.00064 -0.00051 2.92700 R4 2.92686 -0.00001 -0.00019 0.00024 0.00005 2.92691 R5 2.92686 -0.00001 -0.00019 0.00024 0.00005 2.92691 R6 2.92686 -0.00001 -0.00019 0.00024 0.00005 2.92691 R7 2.92751 -0.00009 0.00013 -0.00064 -0.00051 2.92700 R8 2.92686 -0.00001 -0.00019 0.00024 0.00005 2.92691 A1 3.13580 0.00004 0.00976 -0.01146 -0.00170 3.13411 A2 1.90725 -0.00015 0.00006 -0.00112 -0.00106 1.90619 A3 1.90711 -0.00011 0.00019 -0.00079 -0.00061 1.90651 A4 1.90711 -0.00011 0.00019 -0.00079 -0.00061 1.90651 A5 1.91231 0.00025 -0.00006 0.00203 0.00197 1.91427 A6 1.91231 0.00025 -0.00006 0.00203 0.00197 1.91427 A7 1.91767 -0.00013 -0.00031 -0.00136 -0.00167 1.91599 A8 1.90711 -0.00011 0.00019 -0.00079 -0.00061 1.90651 A9 1.90725 -0.00015 0.00006 -0.00112 -0.00106 1.90619 A10 1.90711 -0.00011 0.00019 -0.00079 -0.00061 1.90651 A11 1.91231 0.00025 -0.00006 0.00203 0.00197 1.91427 A12 1.91767 -0.00013 -0.00031 -0.00136 -0.00167 1.91599 A13 1.91231 0.00025 -0.00006 0.00203 0.00197 1.91427 D1 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04942 0.00015 0.00008 0.00131 0.00139 -1.04803 D3 1.04928 -0.00015 -0.00007 -0.00131 -0.00139 1.04789 D4 1.04938 -0.00015 -0.00008 -0.00131 -0.00139 1.04799 D5 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D6 -1.04932 0.00015 0.00008 0.00131 0.00139 -1.04793 Item Value Threshold Converged? Maximum Force 0.000766 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.004540 0.001800 NO RMS Displacement 0.002068 0.001200 NO Predicted change in Energy=-4.766064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.081026 0.000000 2 32 0 1.749491 -0.087574 -0.000001 3 1 0 2.264763 1.373107 -0.000111 4 1 0 2.257010 -0.819612 1.267080 5 1 0 2.257008 -0.819803 -1.266972 6 32 0 -1.749491 -0.087574 0.000002 7 1 0 -2.257008 -0.819657 1.267057 8 1 0 -2.264763 1.373107 -0.000056 9 1 0 -2.257010 -0.819758 -1.266995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Ge 1.749503 0.000000 3 H 2.691404 1.548902 0.000000 4 H 2.691672 1.548854 2.532559 0.000000 5 H 2.691672 1.548854 2.532559 2.534052 0.000000 6 Ge 1.749503 3.498982 4.271748 4.265375 4.265374 7 H 2.691672 4.265374 5.182697 4.514019 5.176645 8 H 2.691404 4.271748 4.529527 5.182672 5.182697 9 H 2.691672 4.265374 5.182672 5.176670 4.514018 6 7 8 9 6 Ge 0.000000 7 H 1.548854 0.000000 8 H 1.548902 2.532559 0.000000 9 H 1.548854 2.534052 2.532559 0.000000 Stoichiometry Ge2H6O Framework group C1[X(Ge2H6O)] Deg. of freedom 21 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 8 0 0.000000 0.000000 0.005969 2 32 0 1.749491 0.000000 -0.000580 3 1 0 2.264763 0.000001 1.460102 4 1 0 2.257009 -1.267026 -0.732712 5 1 0 2.257009 1.267026 -0.732714 6 32 0 -1.749491 0.000000 -0.000580 7 1 0 -2.257009 -1.267000 -0.732757 8 1 0 -2.264763 -0.000051 1.460102 9 1 0 -2.257009 1.267052 -0.732669 --------------------------------------------------------------------- Rotational constants (GHZ): 39.0745115 1.0317218 1.0317016 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 44.6084138695 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1184. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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) 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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1354103. SCF Done: E(RB3LYP) = -86.3778736781 A.U. after 7 cycles Convg = 0.8866D-09 -V/T = 2.0641 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1184. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 8 0.000000000 -0.000031309 -0.000000012 2 32 -0.000116982 0.000133666 0.000000012 3 1 -0.000067993 -0.000028294 -0.000000004 4 1 -0.000031733 -0.000044867 -0.000040052 5 1 -0.000031740 -0.000044851 0.000040052 6 32 0.000116982 0.000133666 -0.000000002 7 1 0.000031732 -0.000044859 -0.000040049 8 1 0.000067993 -0.000028293 0.000000000 9 1 0.000031740 -0.000044860 0.000040055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133666 RMS 0.000058823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000248505 RMS 0.000086008 Search for a local minimum. Step number 9 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -4.55D-06 DEPred=-4.77D-06 R= 9.54D-01 SS= 1.41D+00 RLast= 7.96D-03 DXNew= 1.1434D+00 2.3893D-02 Trust test= 9.54D-01 RLast= 7.96D-03 DXMaxT set to 6.80D-01 Eigenvalues --- 0.00479 0.03466 0.03466 0.09431 0.11214 Eigenvalues --- 0.11219 0.11219 0.13941 0.13957 0.13957 Eigenvalues --- 0.13957 0.14019 0.14399 0.15649 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21276 0.24440 Eigenvalues --- 0.331741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.17176199D-07. DIIS coeffs: 0.92069 0.12590 -0.04659 Iteration 1 RMS(Cart)= 0.00417593 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30608 -0.00025 -0.00019 -0.00049 -0.00068 3.30540 R2 3.30608 -0.00025 -0.00019 -0.00049 -0.00068 3.30540 R3 2.92700 -0.00005 0.00011 -0.00033 -0.00022 2.92678 R4 2.92691 -0.00002 -0.00010 -0.00014 -0.00025 2.92666 R5 2.92691 -0.00002 -0.00010 -0.00014 -0.00025 2.92666 R6 2.92691 -0.00002 -0.00010 -0.00014 -0.00025 2.92666 R7 2.92700 -0.00005 0.00011 -0.00033 -0.00022 2.92678 R8 2.92691 -0.00002 -0.00010 -0.00014 -0.00025 2.92666 A1 3.13411 0.00003 0.00527 0.00178 0.00705 3.14116 A2 1.90619 -0.00006 0.00011 -0.00030 -0.00019 1.90600 A3 1.90651 -0.00005 0.00015 -0.00036 -0.00022 1.90629 A4 1.90651 -0.00005 0.00015 -0.00036 -0.00022 1.90629 A5 1.91427 0.00010 -0.00019 0.00079 0.00061 1.91488 A6 1.91427 0.00010 -0.00019 0.00079 0.00061 1.91488 A7 1.91599 -0.00004 -0.00003 -0.00057 -0.00060 1.91540 A8 1.90651 -0.00005 0.00015 -0.00036 -0.00022 1.90629 A9 1.90619 -0.00006 0.00011 -0.00030 -0.00019 1.90600 A10 1.90651 -0.00005 0.00015 -0.00036 -0.00022 1.90629 A11 1.91427 0.00010 -0.00019 0.00079 0.00061 1.91488 A12 1.91599 -0.00004 -0.00003 -0.00057 -0.00060 1.91540 A13 1.91427 0.00010 -0.00019 0.00079 0.00061 1.91488 D1 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04803 0.00005 -0.00007 0.00057 0.00050 -1.04753 D3 1.04789 -0.00005 0.00007 -0.00056 -0.00049 1.04740 D4 1.04799 -0.00005 0.00007 -0.00057 -0.00049 1.04750 D5 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D6 -1.04793 0.00005 -0.00007 0.00057 0.00050 -1.04743 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.012103 0.001800 NO RMS Displacement 0.004178 0.001200 NO Predicted change in Energy=-5.731006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.087430 0.000000 2 32 0 1.749143 -0.087809 -0.000001 3 1 0 2.258949 1.374665 -0.000111 4 1 0 2.258883 -0.818673 1.266706 5 1 0 2.258881 -0.818863 -1.266600 6 32 0 -1.749143 -0.087809 0.000002 7 1 0 -2.258881 -0.818717 1.266685 8 1 0 -2.258949 1.374665 -0.000057 9 1 0 -2.258883 -0.818819 -1.266622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Ge 1.749143 0.000000 3 H 2.690831 1.548784 0.000000 4 H 2.691062 1.548724 2.532895 0.000000 5 H 2.691062 1.548724 2.532895 2.533306 0.000000 6 Ge 1.749143 3.498286 4.266571 4.266494 4.266494 7 H 2.691062 4.266494 5.179429 4.517764 5.179547 8 H 2.690831 4.266571 4.517897 5.179404 5.179429 9 H 2.691062 4.266494 5.179404 5.179571 4.517764 6 7 8 9 6 Ge 0.000000 7 H 1.548724 0.000000 8 H 1.548784 2.532896 0.000000 9 H 1.548724 2.533306 2.532895 0.000000 Stoichiometry Ge2H6O Framework group C1[X(Ge2H6O)] Deg. of freedom 21 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 8 0 0.000000 0.000000 0.000326 2 32 0 -1.749143 0.000000 -0.000053 3 1 0 -2.258949 -0.000054 1.462421 4 1 0 -2.258882 1.266680 -0.730966 5 1 0 -2.258882 -1.266626 -0.731059 6 32 0 1.749143 0.000000 -0.000053 7 1 0 2.258882 1.266655 -0.731009 8 1 0 2.258949 -0.000004 1.462421 9 1 0 2.258882 -1.266651 -0.731015 --------------------------------------------------------------------- Rotational constants (GHZ): 39.0769332 1.0321348 1.0321289 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 44.6165903583 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1184. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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) 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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1354103. SCF Done: E(RB3LYP) = -86.3778743104 A.U. after 12 cycles Convg = 0.1262D-09 -V/T = 2.0641 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1184. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 8 0.000000000 -0.000028278 -0.000000001 2 32 -0.000017858 0.000061248 0.000000001 3 1 -0.000008235 0.000003604 0.000000000 4 1 -0.000008933 -0.000025358 0.000007540 5 1 -0.000008939 -0.000025355 -0.000007538 6 32 0.000017858 0.000061248 -0.000000010 7 1 0.000008936 -0.000025354 0.000007543 8 1 0.000008235 0.000003604 0.000000001 9 1 0.000008937 -0.000025358 -0.000007535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061248 RMS 0.000021274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043969 RMS 0.000022869 Search for a local minimum. Step number 10 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -6.32D-07 DEPred=-5.73D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.38D-03 DXMaxT set to 6.80D-01 Eigenvalues --- 0.00486 0.03466 0.03466 0.08085 0.11217 Eigenvalues --- 0.11220 0.11220 0.13944 0.13957 0.13957 Eigenvalues --- 0.13957 0.14019 0.14866 0.15799 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21579 0.24440 Eigenvalues --- 0.296241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 22 is 1.00D+03 Eigenvector: D1 D2 A5 A6 D6 1 0.52104 -0.43941 0.35313 -0.28195 -0.25058 A4 D4 A13 A9 A7 1 -0.23003 0.21893 0.20583 0.18474 -0.18253 Eigenvalue 23 is 1.00D+03 Eigenvector: A11 A9 D2 D4 A13 1 0.41661 0.37202 0.35389 0.33868 0.33468 D6 A5 A8 D3 A7 1 -0.27146 -0.24934 0.20812 -0.18352 0.18207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.56761280D-08. DIIS coeffs: 1.31308 -0.26838 -0.06404 0.01934 New curvilinear step failed, DQL= 7.69D+00 SP=-3.82D-01. New curvilinear step failed, DQL= 7.69D+00 SP=-3.88D-01. New curvilinear step failed, DQL= 7.69D+00 SP=-3.93D-01. Iteration 1 RMS(Cart)= 0.00030084 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30540 -0.00004 -0.00009 -0.00002 -0.00010 3.30530 R2 3.30540 -0.00004 -0.00009 -0.00002 -0.00010 3.30530 R3 2.92678 0.00000 -0.00012 0.00011 -0.00004 2.92673 R4 2.92666 0.00002 -0.00003 0.00013 0.00006 2.92672 R5 2.92666 0.00002 -0.00003 0.00013 0.00006 2.92672 R6 2.92666 0.00002 -0.00003 0.00013 0.00006 2.92672 R7 2.92678 0.00000 -0.00012 0.00011 -0.00004 2.92673 R8 2.92666 0.00002 -0.00003 0.00013 0.00006 2.92672 A1 3.14116 0.00000 0.00000 0.00055 0.00039 3.14155 A2 1.90600 0.00000 -0.00012 0.00012 -0.00003 1.90597 A3 1.90629 -0.00003 -0.00014 -0.00005 -0.00017 1.90612 A4 1.90629 -0.00003 -0.00014 -0.00005 -0.00017 1.90612 A5 1.91488 0.00003 0.00029 0.00002 0.00030 1.91518 A6 1.91488 0.00003 0.00029 0.00002 0.00030 1.91518 A7 1.91540 0.00000 -0.00019 -0.00006 -0.00024 1.91516 A8 1.90629 -0.00003 -0.00014 -0.00005 -0.00017 1.90612 A9 1.90600 0.00000 -0.00012 0.00012 -0.00003 1.90597 A10 1.90629 -0.00003 -0.00014 -0.00005 -0.00017 1.90612 A11 1.91488 0.00003 0.00029 0.00002 0.00030 1.91518 A12 1.91540 0.00000 -0.00019 -0.00006 -0.00024 1.91516 A13 1.91488 0.00003 0.00029 0.00002 0.00030 1.91518 D1 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04753 0.00002 0.00020 0.00007 0.00025 -1.04728 D3 1.04740 -0.00002 -0.00020 -0.00007 -0.00025 1.04716 D4 1.04750 -0.00002 -0.00020 -0.00007 -0.00025 1.04725 D5 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D6 -1.04744 0.00002 0.00020 0.00007 0.00025 -1.04719 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000738 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-4.822684D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7491 -DE/DX = 0.0 ! ! R2 R(1,6) 1.7491 -DE/DX = 0.0 ! ! R3 R(2,3) 1.5488 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5487 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5487 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5487 -DE/DX = 0.0 ! ! R7 R(6,8) 1.5488 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5487 -DE/DX = 0.0 ! ! A1 A(2,1,6) 179.9752 -DE/DX = 0.0 ! ! A2 A(1,2,3) 109.2057 -DE/DX = 0.0 ! ! A3 A(1,2,4) 109.2225 -DE/DX = 0.0 ! ! A4 A(1,2,5) 109.2225 -DE/DX = 0.0 ! ! A5 A(3,2,4) 109.7145 -DE/DX = 0.0 ! ! A6 A(3,2,5) 109.7145 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.7441 -DE/DX = 0.0 ! ! A8 A(1,6,7) 109.2225 -DE/DX = 0.0 ! ! A9 A(1,6,8) 109.2057 -DE/DX = 0.0 ! ! A10 A(1,6,9) 109.2225 -DE/DX = 0.0 ! ! A11 A(7,6,8) 109.7145 -DE/DX = 0.0 ! ! A12 A(7,6,9) 109.7441 -DE/DX = 0.0 ! ! A13 A(8,6,9) 109.7145 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9964 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.019 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0118 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) 60.0171 -DE/DX = 0.0 ! ! D5 D(2,1,6,8) -179.9983 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) -60.0137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.087430 0.000000 2 32 0 1.749143 -0.087809 -0.000001 3 1 0 2.258949 1.374665 -0.000111 4 1 0 2.258883 -0.818673 1.266706 5 1 0 2.258881 -0.818863 -1.266600 6 32 0 -1.749143 -0.087809 0.000002 7 1 0 -2.258881 -0.818717 1.266685 8 1 0 -2.258949 1.374665 -0.000057 9 1 0 -2.258883 -0.818819 -1.266622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Ge 1.749143 0.000000 3 H 2.690831 1.548784 0.000000 4 H 2.691062 1.548724 2.532895 0.000000 5 H 2.691062 1.548724 2.532895 2.533306 0.000000 6 Ge 1.749143 3.498286 4.266571 4.266494 4.266494 7 H 2.691062 4.266494 5.179429 4.517764 5.179547 8 H 2.690831 4.266571 4.517897 5.179404 5.179429 9 H 2.691062 4.266494 5.179404 5.179571 4.517764 6 7 8 9 6 Ge 0.000000 7 H 1.548724 0.000000 8 H 1.548784 2.532896 0.000000 9 H 1.548724 2.533306 2.532895 0.000000 Stoichiometry Ge2H6O Framework group C1[X(Ge2H6O)] Deg. of freedom 21 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 8 0 0.000000 0.000000 0.000326 2 32 0 -1.749143 0.000000 -0.000053 3 1 0 -2.258949 -0.000054 1.462421 4 1 0 -2.258882 1.266680 -0.730966 5 1 0 -2.258882 -1.266626 -0.731059 6 32 0 1.749143 0.000000 -0.000053 7 1 0 2.258882 1.266655 -0.731009 8 1 0 2.258949 -0.000004 1.462421 9 1 0 2.258882 -1.266651 -0.731015 --------------------------------------------------------------------- Rotational constants (GHZ): 39.0769332 1.0321348 1.0321289 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10790 -0.94249 -0.59223 -0.51995 -0.41316 Alpha occ. eigenvalues -- -0.38453 -0.38450 -0.35189 -0.35183 -0.28253 Alpha occ. eigenvalues -- -0.28250 Alpha virt. eigenvalues -- -0.00272 0.05044 0.07434 0.09310 0.09320 Alpha virt. eigenvalues -- 0.09508 0.09519 0.09924 0.26222 0.26222 Alpha virt. eigenvalues -- 0.28361 0.28362 0.33071 0.42153 0.75036 Alpha virt. eigenvalues -- 0.75048 0.83353 0.89809 1.02002 1.02003 Alpha virt. eigenvalues -- 1.05207 1.05210 1.26331 1.42719 18.04482 Alpha virt. eigenvalues -- 18.94777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.693211 0.223176 -0.023579 -0.023565 -0.023565 0.223176 2 Ge 0.223176 1.998048 0.343625 0.343588 0.343588 -0.018747 3 H -0.023579 0.343625 0.806567 -0.018690 -0.018690 -0.000031 4 H -0.023565 0.343588 -0.018690 0.806591 -0.018673 -0.000033 5 H -0.023565 0.343588 -0.018690 -0.018673 0.806591 -0.000033 6 Ge 0.223176 -0.018747 -0.000031 -0.000033 -0.000033 1.998048 7 H -0.023565 -0.000033 -0.000005 0.000047 -0.000005 0.343588 8 H -0.023579 -0.000031 0.000047 -0.000005 -0.000005 0.343625 9 H -0.023565 -0.000033 -0.000005 -0.000005 0.000047 0.343588 7 8 9 1 O -0.023565 -0.023579 -0.023565 2 Ge -0.000033 -0.000031 -0.000033 3 H -0.000005 0.000047 -0.000005 4 H 0.000047 -0.000005 -0.000005 5 H -0.000005 -0.000005 0.000047 6 Ge 0.343588 0.343625 0.343588 7 H 0.806591 -0.018690 -0.018673 8 H -0.018690 0.806567 -0.018690 9 H -0.018673 -0.018690 0.806591 Mulliken atomic charges: 1 1 O -0.998146 2 Ge 0.766820 3 H -0.089238 4 H -0.089255 5 H -0.089255 6 Ge 0.766820 7 H -0.089255 8 H -0.089238 9 H -0.089255 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.998146 2 Ge 0.499073 6 Ge 0.499073 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 318.6449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0030 Tot= 0.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8339 YY= -35.7495 ZZ= -35.7500 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2773 YY= -1.6384 ZZ= -1.6389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= -2.5686 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0095 XZZ= 0.0000 YZZ= 0.0002 YYZ= 2.5575 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.9627 YYYY= -93.9013 ZZZZ= -93.8888 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -134.9303 XXZZ= -134.9322 YYZZ= -31.2985 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0003 N-N= 4.461659035828D+01 E-N=-2.883434353728D+02 KE= 8.117460925629D+01 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\LANL2DZ\Ge2H6O1\SCAN-USER-1\30-Oct-20 09\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 \\Ge_opt_3\\0,1\O,-0.0000000004,-0.087430288,0.0000002593\Ge,1.7491429 504,-0.0878089635,-0.0000011214\H,2.2589487278,1.3746650005,-0.0001109 21\H,2.2588827424,-0.8186734242,1.2667063817\H,2.2588808714,-0.8188629 863,-1.2665999955\Ge,-1.7491429512,-0.0878089565,0.0000016688\H,-2.258 8808173,-0.8187170821,1.2666847499\H,-2.2589487232,1.3746650124,-0.000 0570097\H,-2.2588828042,-0.8188193122,-1.2666216336\\Version=EM64L-G09 RevA.02\State=1-A\HF=-86.3778743\RMSD=1.262e-10\RMSF=2.127e-05\Dipole= 0.,-0.0011771,-0.0000001\Quadrupole=2.4365646,-1.218473,-1.2180916,0., -0.0000033,0.\PG=C01 [X(Ge2H6O1)]\\@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 3 minutes 0.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 15:29:07 2009.