Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1776. 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: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\day 4\NH3BH3_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- NH3BH3_freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95076 -1.0968 H 0.82338 -0.47538 -1.0968 H -0.82338 -0.47538 -1.0968 H 0. -1.17099 1.24175 H 1.0141 0.58549 1.24175 H -1.0141 0.58549 1.24175 N 0. 0. -0.73127 B 0. 0. 0.9368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 estimate D2E/DX2 ! ! R2 R(2,7) 1.0186 estimate D2E/DX2 ! ! R3 R(3,7) 1.0186 estimate D2E/DX2 ! ! R4 R(4,8) 1.21 estimate D2E/DX2 ! ! R5 R(5,8) 1.21 estimate D2E/DX2 ! ! R6 R(6,8) 1.21 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.8683 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8683 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0301 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8683 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0301 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0301 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8746 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8746 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.5966 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8746 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.5966 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.5966 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -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 0.000000 0.950758 -1.096802 2 1 0 0.823380 -0.475379 -1.096802 3 1 0 -0.823380 -0.475379 -1.096802 4 1 0 0.000000 -1.170987 1.241745 5 1 0 1.014105 0.585494 1.241745 6 1 0 -1.014105 0.585494 1.241745 7 7 0 0.000000 0.000000 -0.731267 8 5 0 0.000000 0.000000 0.936801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646760 0.000000 3 H 1.646760 1.646760 0.000000 4 H 3.157626 2.575001 2.575001 0.000000 5 H 2.575001 2.575001 3.157626 2.028209 0.000000 6 H 2.575001 3.157626 2.575001 2.028209 2.028209 7 N 1.018605 1.018605 1.018605 2.294338 2.294338 8 B 2.244879 2.244879 2.244879 1.210042 1.210042 6 7 8 6 H 0.000000 7 N 2.294338 0.000000 8 B 1.210042 1.668068 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950758 1.096800 2 1 0 -0.823380 -0.475379 1.096800 3 1 0 0.823380 -0.475379 1.096800 4 1 0 0.000000 -1.170987 -1.241747 5 1 0 -1.014105 0.585494 -1.241747 6 1 0 1.014105 0.585494 -1.241747 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936803 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684122 17.4992492 17.4992492 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349447457 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246889130 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44798 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418972 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418972 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021358 0.418972 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766715 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766715 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766715 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417343 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417343 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475924 0.182847 8 B 0.182847 3.582086 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116958 5 H -0.116958 6 H -0.116958 7 N -0.591584 8 B 0.035643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315232 8 B -0.315232 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5918 ZZZ= 18.3936 XYY= 0.0000 XXY= -1.5918 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2964 YYYY= -34.2964 ZZZZ= -106.7228 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043494474566D+01 E-N=-2.729564579838D+02 KE= 8.236638211610D+01 Symmetry A' KE= 7.822410035924D+01 Symmetry A" KE= 4.142281756854D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000000000 -0.000098556 0.000052618 2 1 -0.000085352 0.000049278 0.000052618 3 1 0.000085352 0.000049278 0.000052618 4 1 0.000000000 0.000115706 -0.000039712 5 1 -0.000100205 -0.000057853 -0.000039712 6 1 0.000100205 -0.000057853 -0.000039712 7 7 0.000000000 0.000000000 -0.000058525 8 5 0.000000000 0.000000000 0.000019805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115706 RMS 0.000059916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121980 RMS 0.000057693 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 0.05427 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19629 0.23947 0.23947 0.23947 Eigenvalues --- 0.44561 0.44561 0.44561 RFO step: Lambda=-3.30770076D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029610 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.56D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R2 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R3 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R4 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R5 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R6 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R7 3.15219 -0.00010 0.00000 -0.00051 -0.00051 3.15169 A1 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A2 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A3 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93776 A4 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A5 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93776 A6 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93776 A7 1.98749 0.00001 0.00000 0.00006 0.00006 1.98755 A8 1.98749 0.00001 0.00000 0.00006 0.00006 1.98755 A9 1.82555 -0.00001 0.00000 -0.00008 -0.00008 1.82547 A10 1.98749 0.00001 0.00000 0.00006 0.00006 1.98755 A11 1.82555 -0.00001 0.00000 -0.00008 -0.00008 1.82547 A12 1.82555 -0.00001 0.00000 -0.00008 -0.00008 1.82547 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 0.000122 0.000015 NO RMS Force 0.000058 0.000010 NO Maximum Displacement 0.000531 0.000060 NO RMS Displacement 0.000296 0.000040 NO Predicted change in Energy=-1.653850D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950663 -1.096531 2 1 0 0.823299 -0.475332 -1.096531 3 1 0 -0.823298 -0.475332 -1.096531 4 1 0 0.000000 -1.170751 1.241464 5 1 0 1.013900 0.585375 1.241464 6 1 0 -1.013900 0.585375 1.241464 7 7 0 0.000000 0.000000 -0.731118 8 5 0 0.000000 0.000000 0.936683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646597 0.000000 3 H 1.646597 1.646597 0.000000 4 H 3.156995 2.574422 2.574422 0.000000 5 H 2.574422 2.574422 3.156995 2.027800 0.000000 6 H 2.574422 3.156995 2.574422 2.027800 2.027800 7 N 1.018473 1.018473 1.018473 2.293848 2.293848 8 B 2.244486 2.244486 2.244486 1.209772 1.209772 6 7 8 6 H 0.000000 7 N 2.293848 0.000000 8 B 1.209772 1.667800 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950663 1.096553 2 1 0 -0.823299 -0.475332 1.096553 3 1 0 0.823299 -0.475332 1.096553 4 1 0 0.000000 -1.170751 -1.241443 5 1 0 -1.013900 0.585375 -1.241443 6 1 0 1.013900 0.585375 -1.241443 7 7 0 0.000000 0.000000 0.731139 8 5 0 0.000000 0.000000 -0.936661 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4920741 17.5056376 17.5056376 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4418850001 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\day 4\NH3BH3_freq.chk" 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246890831 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000000000 0.000000565 0.000005901 2 1 0.000000489 -0.000000282 0.000005901 3 1 -0.000000489 -0.000000282 0.000005901 4 1 0.000000000 0.000003927 0.000006785 5 1 -0.000003401 -0.000001964 0.000006785 6 1 0.000003401 -0.000001964 0.000006785 7 7 0.000000000 0.000000000 -0.000004608 8 5 0.000000000 0.000000000 -0.000033449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033449 RMS 0.000007719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013094 RMS 0.000005699 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.70D-07 DEPred=-1.65D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.14D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06603 0.06603 Eigenvalues --- 0.15456 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16237 0.19113 0.23947 0.23947 0.24317 Eigenvalues --- 0.44561 0.44561 0.44667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.27227379D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02925 -0.02925 Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.17D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R2 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R3 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R4 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R5 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R6 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R7 3.15169 -0.00001 -0.00001 -0.00006 -0.00008 3.15161 A1 1.88274 0.00001 0.00000 0.00003 0.00004 1.88278 A2 1.88274 0.00001 0.00000 0.00003 0.00004 1.88278 A3 1.93776 -0.00001 0.00000 -0.00003 -0.00003 1.93773 A4 1.88274 0.00001 0.00000 0.00003 0.00004 1.88278 A5 1.93776 -0.00001 0.00000 -0.00003 -0.00003 1.93773 A6 1.93776 -0.00001 0.00000 -0.00003 -0.00003 1.93773 A7 1.98755 -0.00001 0.00000 -0.00006 -0.00005 1.98750 A8 1.98755 -0.00001 0.00000 -0.00006 -0.00005 1.98750 A9 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 A10 1.98755 -0.00001 0.00000 -0.00006 -0.00005 1.98750 A11 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 A12 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 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 0.000013 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000116 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-2.871014D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950672 -1.096517 2 1 0 0.823306 -0.475336 -1.096517 3 1 0 -0.823306 -0.475336 -1.096517 4 1 0 0.000000 -1.170722 1.241478 5 1 0 1.013875 0.585361 1.241478 6 1 0 -1.013875 0.585361 1.241478 7 7 0 0.000000 0.000000 -0.731138 8 5 0 0.000000 0.000000 0.936621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646612 1.646612 0.000000 4 H 3.156982 2.574416 2.574416 0.000000 5 H 2.574416 2.574416 3.156982 2.027749 0.000000 6 H 2.574416 3.156982 2.574416 2.027749 2.027749 7 N 1.018469 1.018469 1.018469 2.293862 2.293862 8 B 2.244422 2.244422 2.244422 1.209763 1.209763 6 7 8 6 H 0.000000 7 N 2.293862 0.000000 8 B 1.209763 1.667759 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950672 1.096518 2 1 0 -0.823306 -0.475336 1.096518 3 1 0 0.823306 -0.475336 1.096518 4 1 0 0.000000 -1.170722 -1.241477 5 1 0 -1.013875 0.585361 -1.241477 6 1 0 1.013875 0.585361 -1.241477 7 7 0 0.000000 0.000000 0.731139 8 5 0 0.000000 0.000000 -0.936620 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937370 17.5061705 17.5061705 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4423362090 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\day 4\NH3BH3_freq.chk" 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246890868 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000000000 0.000001257 0.000001462 2 1 0.000001088 -0.000000628 0.000001462 3 1 -0.000001088 -0.000000628 0.000001462 4 1 0.000000000 -0.000002141 0.000002296 5 1 0.000001854 0.000001071 0.000002296 6 1 -0.000001854 0.000001071 0.000002296 7 7 0.000000000 0.000000000 0.000004783 8 5 0.000000000 0.000000000 -0.000016058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016058 RMS 0.000003660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009170 RMS 0.000002321 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.71D-09 DEPred=-2.87D-09 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.91D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06603 0.06603 Eigenvalues --- 0.10010 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16125 0.19671 0.23947 0.23947 0.26175 Eigenvalues --- 0.44561 0.44561 0.45170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.32458796D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.43472 -0.44335 0.00863 Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.70D-13 for atom 2. 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 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R5 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R7 3.15161 -0.00001 -0.00003 -0.00005 -0.00008 3.15153 A1 1.88278 0.00000 0.00002 0.00000 0.00002 1.88280 A2 1.88278 0.00000 0.00002 0.00000 0.00002 1.88280 A3 1.93773 0.00000 -0.00001 0.00000 -0.00002 1.93771 A4 1.88278 0.00000 0.00002 0.00000 0.00002 1.88280 A5 1.93773 0.00000 -0.00001 0.00000 -0.00002 1.93771 A6 1.93773 0.00000 -0.00001 0.00000 -0.00002 1.93771 A7 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A8 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A9 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A10 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A11 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A12 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 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 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000075 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-6.474091D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950679 -1.096498 2 1 0 0.823312 -0.475339 -1.096498 3 1 0 -0.823312 -0.475339 -1.096498 4 1 0 0.000000 -1.170718 1.241471 5 1 0 1.013872 0.585359 1.241471 6 1 0 -1.013872 0.585359 1.241471 7 7 0 0.000000 0.000000 -0.731137 8 5 0 0.000000 0.000000 0.936581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646624 0.000000 3 H 1.646624 1.646624 0.000000 4 H 3.156964 2.574391 2.574391 0.000000 5 H 2.574391 2.574391 3.156964 2.027744 0.000000 6 H 2.574391 3.156964 2.574391 2.027744 2.027744 7 N 1.018469 1.018469 1.018469 2.293853 2.293853 8 B 2.244370 2.244370 2.244370 1.209768 1.209768 6 7 8 6 H 0.000000 7 N 2.293853 0.000000 8 B 1.209768 1.667718 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950679 1.096490 2 1 0 -0.823312 -0.475339 1.096490 3 1 0 0.823312 -0.475339 1.096490 4 1 0 0.000000 -1.170718 -1.241478 5 1 0 -1.013872 0.585359 -1.241478 6 1 0 1.013872 0.585359 -1.241478 7 7 0 0.000000 0.000000 0.731129 8 5 0 0.000000 0.000000 -0.936588 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935780 17.5067923 17.5067923 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427010823 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\day 4\NH3BH3_freq.chk" 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246890875 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000000000 0.000000247 -0.000000792 2 1 0.000000214 -0.000000123 -0.000000792 3 1 -0.000000214 -0.000000123 -0.000000792 4 1 0.000000000 -0.000000966 0.000000364 5 1 0.000000837 0.000000483 0.000000364 6 1 -0.000000837 0.000000483 0.000000364 7 7 0.000000000 0.000000000 0.000004285 8 5 0.000000000 0.000000000 -0.000003001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004285 RMS 0.000001166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001910 RMS 0.000000596 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.20D-10 DEPred=-6.47D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.11D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.09258 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16500 0.20633 0.23947 0.23947 0.24133 Eigenvalues --- 0.44561 0.44561 0.44577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.30196722D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.21256 -0.28302 0.06774 0.00272 Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.32D-09 for atom 2. 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 2.28614 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15153 0.00000 -0.00001 -0.00001 -0.00002 3.15151 A1 1.88280 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88280 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A4 1.88280 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A7 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 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 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-2.789963D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8763 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8763 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0226 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8763 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0226 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0226 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.874 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.874 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5973 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.874 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5973 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5973 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950679 -1.096498 2 1 0 0.823312 -0.475339 -1.096498 3 1 0 -0.823312 -0.475339 -1.096498 4 1 0 0.000000 -1.170718 1.241471 5 1 0 1.013872 0.585359 1.241471 6 1 0 -1.013872 0.585359 1.241471 7 7 0 0.000000 0.000000 -0.731137 8 5 0 0.000000 0.000000 0.936581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646624 0.000000 3 H 1.646624 1.646624 0.000000 4 H 3.156964 2.574391 2.574391 0.000000 5 H 2.574391 2.574391 3.156964 2.027744 0.000000 6 H 2.574391 3.156964 2.574391 2.027744 2.027744 7 N 1.018469 1.018469 1.018469 2.293853 2.293853 8 B 2.244370 2.244370 2.244370 1.209768 1.209768 6 7 8 6 H 0.000000 7 N 2.293853 0.000000 8 B 1.209768 1.667718 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950679 1.096490 2 1 0 -0.823312 -0.475339 1.096490 3 1 0 0.823312 -0.475339 1.096490 4 1 0 0.000000 -1.170718 -1.241478 5 1 0 -1.013872 0.585359 -1.241478 6 1 0 1.013872 0.585359 -1.241478 7 7 0 0.000000 0.000000 0.731129 8 5 0 0.000000 0.000000 -0.936588 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935780 17.5067923 17.5067923 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. 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 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 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 -- 2.18108 2.18108 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16380 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 0.418938 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418938 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418938 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766686 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766686 7 N 0.338533 0.338533 0.338533 -0.027571 -0.027571 -0.027571 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338533 -0.017553 2 H 0.338533 -0.017553 3 H 0.338533 -0.017553 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475572 0.182973 8 B 0.182973 3.582087 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591431 8 B 0.035458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315391 8 B -0.315391 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3567 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3850 XYY= 0.0000 XXY= -1.5915 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6766 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044270108226D+01 E-N=-2.729731427236D+02 KE= 8.236809122031D+01 Symmetry A' KE= 7.822526611014D+01 Symmetry A" KE= 4.142825110173D+00 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|YZ13712|0 6-Feb-2015|0||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine||NH3BH3_freq||0,1|H,-0.0000000057,0.9506785779,-1. 09649751|H,0.8233118017,-0.4753392832,-1.09649751|H,-0.823311796,-0.47 5339293,-1.09649751|H,0.000000007,-1.1707184766,1.2414709472|H,1.01387 19384,0.5853592451,1.2414709472|H,-1.0138719454,0.5853592331,1.2414709 472|N,0.,0.0000000006,-0.7311366347|B,0.,0.0000000006,0.9365811368||Ve rsion=EM64W-G09RevD.01|State=1-A1|HF=-83.2246891|RMSD=9.605e-009|RMSF= 1.166e-006|Dipole=0.,0.,-2.1892768|Quadrupole=0.1326109,0.1326109,-0.2 652219,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 06 13:39:13 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\day 4\NH3BH3_freq.chk" ----------- NH3BH3_freq ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.0000000057,0.9506785779,-1.09649751 H,0,0.8233118017,-0.4753392832,-1.09649751 H,0,-0.823311796,-0.475339293,-1.09649751 H,0,0.000000007,-1.1707184766,1.2414709472 H,0,1.0138719384,0.5853592451,1.2414709472 H,0,-1.0138719454,0.5853592331,1.2414709472 N,0,0.,0.0000000006,-0.7311366347 B,0,0.,0.0000000006,0.9365811368 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 107.8763 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 107.8763 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 111.0226 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 107.8763 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 111.0226 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 111.0226 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 113.874 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 113.874 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.5973 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.874 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 104.5973 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 104.5973 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -60.0 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -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 0.000000 0.950679 -1.096498 2 1 0 0.823312 -0.475339 -1.096498 3 1 0 -0.823312 -0.475339 -1.096498 4 1 0 0.000000 -1.170718 1.241471 5 1 0 1.013872 0.585359 1.241471 6 1 0 -1.013872 0.585359 1.241471 7 7 0 0.000000 0.000000 -0.731137 8 5 0 0.000000 0.000000 0.936581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646624 0.000000 3 H 1.646624 1.646624 0.000000 4 H 3.156964 2.574391 2.574391 0.000000 5 H 2.574391 2.574391 3.156964 2.027744 0.000000 6 H 2.574391 3.156964 2.574391 2.027744 2.027744 7 N 1.018469 1.018469 1.018469 2.293853 2.293853 8 B 2.244370 2.244370 2.244370 1.209768 1.209768 6 7 8 6 H 0.000000 7 N 2.293853 0.000000 8 B 1.209768 1.667718 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950679 1.096490 2 1 0 -0.823312 -0.475339 1.096490 3 1 0 0.823312 -0.475339 1.096490 4 1 0 0.000000 -1.170718 -1.241478 5 1 0 -1.013872 0.585359 -1.241478 6 1 0 1.013872 0.585359 -1.241478 7 7 0 0.000000 0.000000 0.731129 8 5 0 0.000000 0.000000 -0.936588 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935780 17.5067923 17.5067923 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427010823 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\day 4\NH3BH3_freq.chk" 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246890875 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -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 symmetry-blocked form, NReq=2563751. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.47D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 84 with 15 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. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. 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 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 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 -- 2.18108 2.18108 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16380 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 0.418938 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418938 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418938 -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 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338533 0.338533 0.338533 -0.027571 -0.027571 -0.027571 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338533 -0.017553 2 H 0.338533 -0.017553 3 H 0.338533 -0.017553 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475572 0.182973 8 B 0.182973 3.582086 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591432 8 B 0.035459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315391 8 B -0.315391 APT charges: 1 1 H 0.180657 2 H 0.180657 3 H 0.180657 4 H -0.235327 5 H -0.235329 6 H -0.235329 7 N -0.363359 8 B 0.527377 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178612 8 B -0.178609 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3567 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3851 XYY= 0.0000 XXY= -1.5915 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6766 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044270108226D+01 E-N=-2.729731417026D+02 KE= 8.236809106123D+01 Symmetry A' KE= 7.822526603662D+01 Symmetry A" KE= 4.142825024609D+00 Exact polarizability: 24.102 0.000 24.101 0.000 0.000 22.944 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.332 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4077 -0.3705 -0.0565 0.0002 0.9580 1.0693 Low frequencies --- 263.2907 632.9543 638.4541 Diagonal vibrational polarizability: 2.5456328 2.5456362 5.0242169 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 A2 A1 E Frequencies -- 263.2906 632.9543 638.4541 Red. masses -- 1.0078 5.0023 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0130 3.5475 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.00 0.00 0.00 0.00 0.36 -0.21 0.00 0.00 2 1 0.22 -0.39 0.00 0.00 0.00 0.36 -0.18 0.02 -0.51 3 1 0.22 0.39 0.00 0.00 0.00 0.36 -0.18 -0.02 0.51 4 1 -0.36 0.00 0.00 0.00 -0.03 -0.29 -0.15 0.00 0.00 5 1 0.18 0.32 0.00 -0.03 0.02 -0.29 -0.12 -0.02 0.40 6 1 0.18 -0.32 0.00 0.03 0.02 -0.29 -0.12 0.02 -0.40 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.05 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.03 0.00 0.00 4 5 6 E E E Frequencies -- 638.4543 1069.1636 1069.1638 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5483 40.5056 40.5048 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.59 -0.13 0.00 0.00 0.00 0.07 -0.45 2 1 0.02 -0.20 -0.29 -0.08 0.03 -0.39 -0.03 0.11 0.22 3 1 -0.02 -0.20 -0.29 -0.08 -0.03 0.39 0.03 0.11 0.22 4 1 0.00 -0.11 0.46 0.17 0.00 0.00 0.00 -0.04 0.63 5 1 -0.02 -0.14 -0.23 0.07 0.06 -0.55 -0.06 -0.14 -0.31 6 1 0.02 -0.14 -0.23 0.07 -0.06 0.55 0.06 -0.14 -0.31 7 7 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 8 5 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 7 8 9 A1 E E Frequencies -- 1196.1851 1203.5378 1203.5379 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9636 3.4690 3.4692 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 4 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 5 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 6 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1328.7800 1676.0246 1676.0246 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6365 27.5657 27.5653 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 2 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 3 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2471.9599 2532.0688 2532.0692 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2218 4.2218 IR Inten -- 67.2010 231.2467 231.2409 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 5 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 6 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3464.1231 3581.1734 3581.1734 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2612 8.2521 8.2521 IR Inten -- 2.5119 27.9581 27.9586 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 2 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 3 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 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 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55645 103.08806 103.08806 X 0.00000 0.74291 -0.66939 Y 0.00000 0.66939 0.74291 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52713 0.84019 0.84019 Rotational constants (GHZ): 73.49358 17.50679 17.50679 Zero-point vibrational energy 183974.5 (Joules/Mol) 43.97097 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.82 910.68 918.59 918.59 1538.29 (Kelvin) 1538.29 1721.04 1731.62 1731.62 1911.82 2411.42 2411.42 3556.59 3643.08 3643.08 4984.09 5152.50 5152.50 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= 0.047608 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= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 57.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.606 6.053 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.126383D-21 -21.898310 -50.422721 Total V=0 0.215077D+11 10.332594 23.791677 Vib (Bot) 0.963675D-32 -32.016069 -73.719724 Vib (Bot) 1 0.736508D+00 -0.132822 -0.305835 Vib (V=0) 0.163997D+01 0.214835 0.494675 Vib (V=0) 1 0.139019D+01 0.143075 0.329443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192760D+04 3.285016 7.564030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000242 -0.000000796 2 1 0.000000210 -0.000000121 -0.000000796 3 1 -0.000000210 -0.000000121 -0.000000796 4 1 0.000000000 -0.000000951 0.000000356 5 1 0.000000824 0.000000476 0.000000356 6 1 -0.000000824 0.000000476 0.000000356 7 7 0.000000000 0.000000000 0.000004295 8 5 0.000000000 0.000000000 -0.000002974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004295 RMS 0.000001163 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001906 RMS 0.000000593 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 --- 0.08083 0.09029 0.09029 0.10269 0.15521 Eigenvalues --- 0.15521 0.19063 0.22180 0.22180 0.23118 Eigenvalues --- 0.44957 0.44957 0.45021 Angle between quadratic step and forces= 23.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.55D-11 for atom 6. 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 2.28614 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15153 0.00000 0.00000 -0.00002 -0.00002 3.15151 A1 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A2 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A3 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A4 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A5 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A6 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A7 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 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 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-4.543384D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8763 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8763 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0226 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8763 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0226 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0226 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.874 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.874 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5973 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.874 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5973 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5973 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d,p)|B1H6N1|YZ13712|0 6-Feb-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||NH3BH3_freq||0,1|H,-0.0000000057,0.9506785779,-1.09649 751|H,0.8233118017,-0.4753392832,-1.09649751|H,-0.823311796,-0.4753392 93,-1.09649751|H,0.000000007,-1.1707184766,1.2414709472|H,1.0138719384 ,0.5853592451,1.2414709472|H,-1.0138719454,0.5853592331,1.2414709472|N ,0.,0.0000000006,-0.7311366347|B,0.,0.0000000006,0.9365811368||Version =EM64W-G09RevD.01|State=1-A1|HF=-83.2246891|RMSD=4.576e-009|RMSF=1.163 e-006|ZeroPoint=0.0700722|Thermal=0.0739167|Dipole=0.,0.,-2.1892767|Di poleDeriv=0.2038333,0.,0.,0.,0.1719727,0.0372447,0.,0.0605129,0.166164 7,0.179938,0.0137962,0.0322557,0.013796,0.1958678,-0.018623,0.0524028, -0.0302565,0.1661648,0.179938,-0.0137962,-0.0322557,-0.013796,0.195867 8,-0.018623,-0.0524028,-0.0302565,0.1661648,-0.1044931,0.,0.,0.,-0.405 0977,0.0880271,0.,-0.0138862,-0.1963917,-0.3299516,-0.1301649,-0.07623 28,-0.1301663,-0.1796455,-0.0440138,0.0120287,0.0069435,-0.1963903,-0. 3299516,0.1301649,0.0762328,0.1301663,-0.1796455,-0.0440138,-0.0120287 ,0.0069435,-0.1963903,-0.1986498,0.,0.,0.,-0.1986529,0.0000019,0.,-0.0 000022,-0.6927728,0.3993468,0.,0.,0.,0.3993362,0.0000014,0.,0.0000009, 0.7834478|Polar=24.1017445,0.,24.1014891,0.,-0.0000728,22.9437821|PG=C 03V [C3(B1N1),3SGV(H2)]|NImag=0||0.05916111,0.,0.40301632,0.,-0.128432 68,0.08767570,0.00222337,-0.00282618,-0.00035903,0.31705252,0.03195374 ,-0.01459343,-0.01582683,-0.14889367,0.14512491,-0.01388595,0.00760249 ,0.00306547,-0.11122597,0.06421634,0.08767570,0.00222337,0.00282618,0. 00035903,-0.02300183,-0.01738996,-0.01352693,0.31705252,-0.03195374,-0 .01459343,-0.01582683,0.01738996,0.01063178,0.00822434,0.14889367,0.14 512491,0.01388595,0.00760249,0.00306547,0.01352693,0.00822434,0.003065 47,0.11122597,0.06421634,0.08767570,0.00081942,0.,0.,-0.00015975,-0.00 018205,-0.00071328,-0.00015975,0.00018205,0.00071328,0.03138374,0.,0.0 0165467,-0.00131685,-0.00034937,-0.00047256,0.00089715,0.00034937,-0.0 0047256,0.00089715,0.,0.20920085,0.,-0.00002685,-0.00668301,-0.0005674 0,0.00033171,0.00192073,0.00056740,0.00033171,0.00192073,0.,-0.0480904 6,0.05021236,-0.00062447,0.00008107,-0.00042032,-0.00016424,-0.0003519 7,-0.00113359,0.00144586,0.00036168,0.00114043,0.00204404,-0.00091751, 0.00053455,0.16474657,-0.00008626,-0.00000784,-0.00106629,-0.00018464, -0.00046806,0.00016914,0.00036168,0.00102823,0.00065843,-0.01633274,-0 .00791539,-0.00553790,0.07699707,0.07583802,-0.00000357,-0.00065724,0. 00192073,-0.00057097,0.00032553,0.00192073,0.00002325,0.00001342,-0.00 668301,0.00506324,0.00230602,0.00436143,0.04164756,0.02404523,0.050212 36,-0.00062447,-0.00008107,0.00042032,0.00144586,-0.00036168,-0.001140 43,-0.00016424,0.00035197,0.00113359,0.00204404,0.00091751,-0.00053455 ,-0.01289511,0.00770761,0.00452869,0.16474657,0.00008626,-0.00000784,- 0.00106629,-0.00036168,0.00102823,0.00065843,0.00018464,-0.00046806,0. 00016914,0.01633274,-0.00791539,-0.00553790,-0.00770761,0.00702376,0.0 0323188,-0.07699707,0.07583802,0.00000357,-0.00065724,0.00192073,-0.00 002325,0.00001342,-0.00668301,0.00057097,0.00032553,0.00192073,-0.0050 6324,0.00230602,0.00436143,-0.00452869,0.00323188,0.00436143,-0.041647 56,0.02404523,0.05021236,-0.06390776,0.,0.,-0.29905513,0.13576242,0.12 146414,-0.29905513,-0.13576242,-0.12146414,0.00042382,0.,0.,0.00038323 ,-0.00002347,-0.02208259,0.00038323,0.00002347,0.02208259,0.71419180,0 .,-0.37743760,0.14025470,0.13576237,-0.14229018,-0.07012736,-0.1357623 7,-0.14229019,-0.07012736,0.,0.00036965,0.02549872,-0.00002346,0.00041 029,-0.01274936,0.00002346,0.00041029,-0.01274936,0.,0.71419179,0.,0.1 1187695,-0.08608200,0.09688837,-0.05593850,-0.08608202,-0.09688837,-0. 05593850,-0.08608202,0.,0.00155930,-0.01415611,-0.00135032,-0.00077964 ,-0.01415602,0.00135032,-0.00077964,-0.01415602,0.,0.00000010,0.357391 61,0.00072943,0.,0.,0.00165923,-0.00053683,0.02016200,0.00165923,0.000 53683,-0.02016200,-0.03639553,0.,0.,-0.15493563,-0.06843923,-0.0286057 1,-0.15493563,0.06843922,0.02860571,-0.05336418,0.,0.,0.39558262,0.,0. 00196916,0.02328103,-0.00053683,0.00103936,-0.01164053,0.00053683,0.00 103936,-0.01164053,0.,-0.19444932,0.03303098,-0.06843928,-0.07590902,- 0.01651553,0.06843928,-0.07590901,-0.01651553,0.,-0.05336413,-0.000000 04,0.,0.39558369,0.,0.00269196,-0.00488305,0.00233125,-0.00134596,-0.0 0488298,-0.00233125,-0.00134596,-0.00488298,0.,0.04144159,-0.04193761, -0.03588974,-0.02072086,-0.04193771,0.03588974,-0.02072086,-0.04193771 ,0.,-0.00000007,-0.05667754,0.,0.00000025,0.19713966||0.,-0.00000024,0 .00000080,-0.00000021,0.00000012,0.00000080,0.00000021,0.00000012,0.00 000080,0.,0.00000095,-0.00000036,-0.00000082,-0.00000048,-0.00000036,0 .00000082,-0.00000048,-0.00000036,0.,0.,-0.00000430,0.,0.,0.00000297|| |@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 06 13:39:35 2015.