Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86156/Gau-10175.inp" -scrdir="/home/scan-user-1/run/86156/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, 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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 23-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6330748.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine opt=vti ght ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3BH3 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.51141 2.23608 -0.00004 H -1.51133 0.81004 -0.82332 H -1.51134 0.81008 0.8233 H 0.82667 0.11481 0.00003 H 0.82659 1.87087 -1.01388 H 0.82657 1.87091 1.01386 B 0.52171 1.28551 0. N -1.14599 1.28542 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 estimate D2E/DX2 ! ! R2 R(2,8) 1.0185 estimate D2E/DX2 ! ! R3 R(3,8) 1.0185 estimate D2E/DX2 ! ! R4 R(4,7) 1.2098 estimate D2E/DX2 ! ! R5 R(5,7) 1.2098 estimate D2E/DX2 ! ! R6 R(6,7) 1.2098 estimate D2E/DX2 ! ! R7 R(7,8) 1.6677 estimate D2E/DX2 ! ! A1 A(4,7,5) 113.8738 estimate D2E/DX2 ! ! A2 A(4,7,6) 113.8739 estimate D2E/DX2 ! ! A3 A(4,7,8) 104.5974 estimate D2E/DX2 ! ! A4 A(5,7,6) 113.8738 estimate D2E/DX2 ! ! A5 A(5,7,8) 104.5975 estimate D2E/DX2 ! ! A6 A(6,7,8) 104.5976 estimate D2E/DX2 ! ! A7 A(1,8,2) 107.876 estimate D2E/DX2 ! ! A8 A(1,8,3) 107.876 estimate D2E/DX2 ! ! A9 A(1,8,7) 111.0228 estimate D2E/DX2 ! ! A10 A(2,8,3) 107.8758 estimate D2E/DX2 ! ! A11 A(2,8,7) 111.023 estimate D2E/DX2 ! ! A12 A(3,8,7) 111.023 estimate D2E/DX2 ! ! D1 D(4,7,8,1) -180.0 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -59.9999 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 60.0 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 60.0001 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 180.0 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.9999 estimate D2E/DX2 ! ! D8 D(6,7,8,2) -179.9999 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.511409 2.236077 -0.000037 2 1 0 -1.511328 0.810042 -0.823316 3 1 0 -1.511341 0.810078 0.823304 4 1 0 0.826671 0.114808 0.000027 5 1 0 0.826586 1.870865 -1.013884 6 1 0 0.826570 1.870909 1.013863 7 5 0 0.521714 1.285510 0.000000 8 7 0 -1.145992 1.285419 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646620 0.000000 4 H 3.156961 2.574390 2.574390 0.000000 5 H 2.574390 2.574394 3.156966 2.027745 0.000000 6 H 2.574391 3.156966 2.574394 2.027746 2.027747 7 B 2.244363 2.244366 2.244366 1.209769 1.209772 8 N 1.018470 1.018469 1.018470 2.293846 2.293849 6 7 8 6 H 0.000000 7 B 1.209772 0.000000 8 N 2.293850 1.667706 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935590 17.5069402 17.5069390 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427732509 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246891063 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418939 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418940 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766688 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 B -0.017554 -0.017554 -0.017554 0.417381 0.417380 0.417381 8 N 0.338533 0.338533 0.338532 -0.027571 -0.027571 -0.027571 7 8 1 H -0.017554 0.338533 2 H -0.017554 0.338533 3 H -0.017554 0.338532 4 H 0.417381 -0.027571 5 H 0.417380 -0.027571 6 H 0.417381 -0.027571 7 B 3.582087 0.182976 8 N 0.182976 6.475566 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116951 6 H -0.116950 7 B 0.035456 8 N -0.591427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315395 8 N 0.315395 Electronic spatial extent (au): = 231.7626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= -0.0003 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4914 YY= -15.5743 ZZ= -15.5735 XY= -7.1530 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7217 YY= -1.3612 ZZ= -1.3605 XY= -7.1530 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2096 YYY= -58.4687 ZZZ= 0.0003 XYY= -10.8401 XXY= -14.7719 XXZ= 0.0001 XZZ= -1.6451 YZZ= -21.6111 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2121 YYYY= -180.5135 ZZZZ= -34.2848 XXXY= -1.5568 XXXZ= -0.0003 YYYX= -19.6097 YYYZ= -0.0003 ZZZX= -0.0003 ZZZY= 0.0004 XXYY= -38.4571 XXZZ= -19.4686 YYZZ= -41.2548 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= -0.6712 N-N= 4.044277325090D+01 E-N=-2.729732760441D+02 KE= 8.236808782670D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000258 -0.000000078 2 1 -0.000000203 0.000000107 -0.000000338 3 1 0.000000005 0.000000338 -0.000000223 4 1 -0.000000179 -0.000000144 0.000000051 5 1 0.000000060 -0.000000253 0.000000164 6 1 0.000000040 -0.000000238 -0.000000039 7 5 0.000000122 0.000000162 -0.000000257 8 7 0.000000155 -0.000000229 0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000720 RMS 0.000000234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000108 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19649 0.23966 0.23966 0.23966 Eigenvalues --- 0.44583 0.44583 0.44583 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A12 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-6.883903D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.8738 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8739 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5974 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8738 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5975 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5976 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.876 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.876 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0228 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8758 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.023 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.023 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9999 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0001 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.9999 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.9999 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.511409 2.236077 -0.000037 2 1 0 -1.511328 0.810042 -0.823316 3 1 0 -1.511341 0.810078 0.823304 4 1 0 0.826671 0.114808 0.000027 5 1 0 0.826586 1.870865 -1.013884 6 1 0 0.826570 1.870909 1.013863 7 5 0 0.521714 1.285510 0.000000 8 7 0 -1.145992 1.285419 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646620 0.000000 4 H 3.156961 2.574390 2.574390 0.000000 5 H 2.574390 2.574394 3.156966 2.027745 0.000000 6 H 2.574391 3.156966 2.574394 2.027746 2.027747 7 B 2.244363 2.244366 2.244366 1.209769 1.209772 8 N 1.018470 1.018469 1.018470 2.293846 2.293849 6 7 8 6 H 0.000000 7 B 1.209772 0.000000 8 N 2.293850 1.667706 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935590 17.5069402 17.5069390 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\23-Jan- 2014\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine opt=vtight\\NH3BH3 Frequency\\0,1\H,-1.511409,2.236077,-0.000037\H,-1 .511328,0.810042,-0.823316\H,-1.511341,0.810078,0.823304\H,0.826671,0. 114808,0.000027\H,0.826586,1.870865,-1.013884\H,0.82657,1.870909,1.013 863\B,0.521714,1.28551,0.\N,-1.145992,1.285419,-0.000014\\Version=ES64 L-G09RevD.01\HF=-83.2246891\RMSD=4.133e-09\RMSF=2.341e-07\Dipole=-2.18 92938,-0.0001205,-0.0000169\Quadrupole=2.023499,-1.0120364,-1.0114626, -5.3180823,0.0000429,-0.0000394\PG=C01 [X(B1H6N1)]\\@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 20.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 19:53:17 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------- NH3BH3 Frequency ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.511409,2.236077,-0.000037 H,0,-1.511328,0.810042,-0.823316 H,0,-1.511341,0.810078,0.823304 H,0,0.826671,0.114808,0.000027 H,0,0.826586,1.870865,-1.013884 H,0,0.82657,1.870909,1.013863 B,0,0.521714,1.28551,0. N,0,-1.145992,1.285419,-0.000014 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 113.8738 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 113.8739 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 104.5974 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 113.8738 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 104.5975 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 104.5976 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 107.876 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 107.876 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 111.0228 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 107.8758 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 111.023 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 111.023 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) -180.0 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) -59.9999 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) 60.0 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -60.0 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 60.0001 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 59.9999 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) -179.9999 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) -60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.511409 2.236077 -0.000037 2 1 0 -1.511328 0.810042 -0.823316 3 1 0 -1.511341 0.810078 0.823304 4 1 0 0.826671 0.114808 0.000027 5 1 0 0.826586 1.870865 -1.013884 6 1 0 0.826570 1.870909 1.013863 7 5 0 0.521714 1.285510 0.000000 8 7 0 -1.145992 1.285419 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646620 0.000000 4 H 3.156961 2.574390 2.574390 0.000000 5 H 2.574390 2.574394 3.156966 2.027745 0.000000 6 H 2.574391 3.156966 2.574394 2.027746 2.027747 7 B 2.244363 2.244366 2.244366 1.209769 1.209772 8 N 1.018470 1.018469 1.018470 2.293846 2.293849 6 7 8 6 H 0.000000 7 B 1.209772 0.000000 8 N 2.293850 1.667706 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935590 17.5069402 17.5069390 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427732509 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246891063 A.U. after 1 cycles NFock= 1 Conv=0.51D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.12D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.81D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.36D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 4.89D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418939 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418940 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766688 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 B -0.017554 -0.017554 -0.017554 0.417381 0.417380 0.417381 8 N 0.338533 0.338533 0.338532 -0.027571 -0.027571 -0.027571 7 8 1 H -0.017554 0.338533 2 H -0.017554 0.338533 3 H -0.017554 0.338532 4 H 0.417381 -0.027571 5 H 0.417380 -0.027571 6 H 0.417381 -0.027571 7 B 3.582087 0.182976 8 N 0.182976 6.475566 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116951 6 H -0.116950 7 B 0.035456 8 N -0.591427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315395 8 N 0.315395 APT charges: 1 1 H 0.180656 2 H 0.180655 3 H 0.180655 4 H -0.235328 5 H -0.235331 6 H -0.235331 7 B 0.527372 8 N -0.363347 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178618 8 N 0.178618 Electronic spatial extent (au): = 231.7626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= -0.0003 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4914 YY= -15.5743 ZZ= -15.5735 XY= -7.1530 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7217 YY= -1.3612 ZZ= -1.3605 XY= -7.1530 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2096 YYY= -58.4687 ZZZ= 0.0003 XYY= -10.8401 XXY= -14.7719 XXZ= 0.0001 XZZ= -1.6451 YZZ= -21.6111 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2121 YYYY= -180.5135 ZZZZ= -34.2848 XXXY= -1.5568 XXXZ= -0.0003 YYYX= -19.6097 YYYZ= -0.0003 ZZZX= -0.0003 ZZZY= 0.0004 XXYY= -38.4571 XXZZ= -19.4686 YYZZ= -41.2548 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= -0.6712 N-N= 4.044277325090D+01 E-N=-2.729732757084D+02 KE= 8.236808771486D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.233 0.000 0.000 31.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9083 -1.3024 -0.0008 0.0007 0.0010 3.6217 Low frequencies --- 263.3601 632.9766 638.4443 Diagonal vibrational polarizability: 5.0237933 2.5456838 2.5455780 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 263.3601 632.9766 638.4443 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0110 3.5493 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.45 -0.36 0.00 0.00 0.59 0.17 0.00 2 1 0.00 -0.39 0.22 -0.36 0.00 0.00 -0.30 0.20 -0.01 3 1 0.00 0.39 0.22 -0.36 0.00 0.00 -0.29 0.20 0.02 4 1 0.00 0.00 -0.36 0.29 -0.03 0.00 0.46 0.11 0.00 5 1 0.00 0.32 0.18 0.29 0.02 -0.03 -0.22 0.14 0.02 6 1 0.00 -0.32 0.18 0.29 0.02 0.03 -0.23 0.14 -0.02 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 638.5016 1069.1679 1069.1813 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8989 IR Inten -- 3.5459 40.5052 40.5098 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.21 -0.45 -0.07 0.00 0.01 0.00 -0.13 2 1 -0.50 -0.02 0.18 0.23 -0.11 0.02 0.38 0.03 -0.08 3 1 0.51 0.01 0.18 0.22 -0.11 -0.03 -0.39 -0.02 -0.08 4 1 -0.01 0.00 0.15 0.63 0.04 0.00 -0.01 0.00 0.17 5 1 0.40 0.02 0.12 -0.31 0.14 0.06 0.55 0.05 0.07 6 1 -0.39 -0.02 0.12 -0.32 0.14 -0.06 -0.54 -0.06 0.07 7 5 0.00 0.00 -0.03 0.00 -0.14 0.00 0.00 0.00 -0.14 8 7 0.00 0.00 -0.05 0.00 0.11 0.00 0.00 0.00 0.11 7 8 9 A A A Frequencies -- 1196.1958 1203.5488 1203.5524 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9554 3.4677 3.4689 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 3 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 4 1 0.55 0.17 0.00 0.02 0.01 0.75 -0.28 -0.13 0.05 5 1 0.55 -0.09 0.15 -0.25 0.35 0.06 0.12 0.56 0.39 6 1 0.55 -0.09 -0.15 0.23 -0.42 0.11 0.16 0.50 -0.38 7 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.7967 1676.0303 1676.0320 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6365 27.5648 27.5663 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.26 -0.14 -0.29 -0.11 -0.06 0.69 2 1 0.53 -0.11 -0.18 0.04 0.63 -0.39 0.28 -0.16 -0.08 3 1 0.53 -0.11 0.18 0.23 0.33 0.33 -0.17 0.56 0.22 4 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.06 0.02 0.00 -0.02 -0.06 13 14 15 A A A Frequencies -- 2471.9591 2532.0430 2532.0770 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2217 4.2218 IR Inten -- 67.2025 231.2520 231.2416 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 -0.15 0.56 0.00 0.01 -0.02 -0.01 -0.22 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.19 -0.35 0.59 0.10 0.18 -0.33 6 1 -0.15 -0.28 -0.48 0.18 0.34 0.57 0.11 0.19 0.36 7 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3464.1024 3581.1460 3581.1565 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2520 8.2520 IR Inten -- 2.5113 27.9568 27.9573 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 -0.27 0.73 0.00 -0.08 0.22 -0.02 2 1 -0.18 -0.27 -0.47 0.07 0.07 0.16 0.28 0.37 0.64 3 1 -0.18 -0.27 0.47 0.21 0.27 -0.49 -0.19 -0.27 0.45 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 -0.08 0.02 0.00 -0.02 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55645 103.08719 103.08719 X 1.00000 -0.00005 0.00002 Y 0.00005 0.86178 -0.50728 Z 0.00001 0.50728 0.86178 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52713 0.84020 0.84020 Rotational constants (GHZ): 73.49356 17.50694 17.50694 Zero-point vibrational energy 183975.3 (Joules/Mol) 43.97116 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.92 910.71 918.58 918.66 1538.29 (Kelvin) 1538.31 1721.06 1731.64 1731.64 1911.84 2411.43 2411.43 3556.59 3643.04 3643.09 4984.06 5152.46 5152.48 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378970D-21 -21.421395 -49.324585 Total V=0 0.645132D+11 10.809648 24.890135 Vib (Bot) 0.963225D-32 -32.016272 -73.720192 Vib (Bot) 1 0.736289D+00 -0.132952 -0.306133 Vib (V=0) 0.163973D+01 0.214771 0.494529 Vib (V=0) 1 0.139001D+01 0.143018 0.329312 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578274D+04 3.762134 8.662634 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000001 0.000000254 -0.000000078 2 1 -0.000000202 0.000000109 -0.000000334 3 1 0.000000007 0.000000340 -0.000000226 4 1 -0.000000179 -0.000000145 0.000000051 5 1 0.000000060 -0.000000253 0.000000164 6 1 0.000000041 -0.000000237 -0.000000039 7 5 0.000000117 0.000000161 -0.000000257 8 7 0.000000156 -0.000000229 0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000720 RMS 0.000000234 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000338 RMS 0.000000108 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00171 0.03562 0.03562 0.04220 0.04220 Eigenvalues --- 0.08084 0.09029 0.09029 0.10269 0.15521 Eigenvalues --- 0.15521 0.19063 0.22180 0.22180 0.23118 Eigenvalues --- 0.44956 0.44956 0.45021 Angle between quadratic step and forces= 49.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A12 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-8.207670D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.8738 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8739 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5974 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8738 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5975 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5976 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.876 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.876 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0228 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8758 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.023 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.023 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9999 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0001 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.9999 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.9999 -DE/DX = 0.0 ! ! 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2,0.00042355,0.02208282,0.00002481,0.00038337,-0.02208249,-0.00002481, 0.00038301,0.,-0.00000003,-0.05336488,-0.00000201,0.00000133,0.7141846 2\\0.,-0.00000025,0.00000008,0.00000020,-0.00000011,0.00000033,0.,-0.0 0000034,0.00000023,0.00000018,0.00000014,-0.00000005,-0.00000006,0.000 00025,-0.00000016,-0.00000004,0.00000024,0.00000004,-0.00000012,-0.000 00016,0.00000026,-0.00000016,0.00000023,-0.00000072\\\@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 1 minutes 44.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 19:53:45 2014.