Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5732. 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. 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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 12-Nov-2013 ****************************************** %chk=E:\3rdyearlab\SP_NH3BH3_OPTHIGH.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- NH3BH3 opthigh -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.25499 0.16855 1.15857 H -1.25501 0.91907 -0.72526 H -1.25486 -1.08767 -0.4333 H 1.08854 -0.13943 -0.9581 H 1.0885 0.89948 0.35828 H 1.08852 -0.76001 0.5998 B -0.94152 -0.00001 -0.00001 N 0.74384 0.00001 0.00001 Add virtual bond connecting atoms N8 and B7 Dist= 3.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.212 estimate D2E/DX2 ! ! R2 R(2,7) 1.212 estimate D2E/DX2 ! ! R3 R(3,7) 1.212 estimate D2E/DX2 ! ! R4 R(4,8) 1.0277 estimate D2E/DX2 ! ! R5 R(5,8) 1.0277 estimate D2E/DX2 ! ! R6 R(6,8) 1.0277 estimate D2E/DX2 ! ! R7 R(7,8) 1.6854 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.5558 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.5577 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.9885 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.5611 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.9906 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.984 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.3452 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.3456 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.5958 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.3484 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.5954 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.5961 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9975 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0041 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9983 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0035 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9948 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9972 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9994 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9977 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9999 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 -1.254992 0.168553 1.158574 2 1 0 -1.255014 0.919070 -0.725261 3 1 0 -1.254861 -1.087673 -0.433295 4 1 0 1.088538 -0.139428 -0.958096 5 1 0 1.088499 0.899476 0.358281 6 1 0 1.088518 -0.760005 0.599799 7 5 0 -0.941516 -0.000008 -0.000013 8 7 0 0.743842 0.000007 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027834 0.000000 3 H 2.027844 2.027871 0.000000 4 H 3.172897 2.582028 2.581880 0.000000 5 H 2.581989 2.581957 3.172805 1.676953 0.000000 6 H 2.581954 3.172888 2.581874 1.676947 1.676964 7 B 1.212025 1.212011 1.211996 2.249107 2.249090 8 N 2.316467 2.316488 2.316379 1.027727 1.027712 6 7 8 6 H 0.000000 7 B 2.249090 0.000000 8 N 1.027700 1.685358 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.254992 -0.160099 1.159773 2 1 0 1.255014 -0.924335 -0.718539 3 1 0 1.254861 1.084484 -0.441216 4 1 0 -1.088538 0.132437 -0.959087 5 1 0 -1.088499 -0.896839 0.364831 6 1 0 -1.088518 0.764359 0.594240 7 5 0 0.941516 0.000008 -0.000013 8 7 0 -0.743842 -0.000007 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4190756 17.2285011 17.2284281 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.1378893309 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.65D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.2241517778 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41457 -6.67627 -0.94080 -0.54611 -0.54610 Alpha occ. eigenvalues -- -0.49797 -0.34587 -0.26675 -0.26674 Alpha virt. eigenvalues -- 0.02592 0.10393 0.10394 0.18159 0.22016 Alpha virt. eigenvalues -- 0.22017 0.24730 0.45527 0.45527 0.47668 Alpha virt. eigenvalues -- 0.65630 0.65631 0.66521 0.77394 0.79728 Alpha virt. eigenvalues -- 0.79729 0.88830 0.95517 0.95519 0.99809 Alpha virt. eigenvalues -- 1.18455 1.18456 1.43350 1.54804 1.54806 Alpha virt. eigenvalues -- 1.65033 1.76133 1.76134 1.99110 2.08692 Alpha virt. eigenvalues -- 2.15473 2.15475 2.27412 2.27414 2.29053 Alpha virt. eigenvalues -- 2.44024 2.44028 2.45322 2.67342 2.68976 Alpha virt. eigenvalues -- 2.68978 2.89200 2.89202 3.03029 3.15384 Alpha virt. eigenvalues -- 3.21204 3.21205 3.37951 3.37952 3.64044 Alpha virt. eigenvalues -- 4.10502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.764850 -0.020296 -0.020294 0.003146 -0.001277 -0.001277 2 H -0.020296 0.764828 -0.020289 -0.001277 -0.001277 0.003146 3 H -0.020294 -0.020289 0.764855 -0.001277 0.003147 -0.001276 4 H 0.003146 -0.001277 -0.001277 0.415201 -0.020342 -0.020342 5 H -0.001277 -0.001277 0.003147 -0.020342 0.415199 -0.020340 6 H -0.001277 0.003146 -0.001276 -0.020342 -0.020340 0.415186 7 B 0.417156 0.417160 0.417156 -0.017477 -0.017477 -0.017476 8 N -0.026728 -0.026726 -0.026735 0.336984 0.336983 0.336989 7 8 1 H 0.417156 -0.026728 2 H 0.417160 -0.026726 3 H 0.417156 -0.026735 4 H -0.017477 0.336984 5 H -0.017477 0.336983 6 H -0.017476 0.336989 7 B 3.589639 0.180348 8 N 0.180348 6.490184 Mulliken charges: 1 1 H -0.115280 2 H -0.115269 3 H -0.115285 4 H 0.305385 5 H 0.305385 6 H 0.305391 7 B 0.030972 8 N -0.601298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314862 8 N 0.314862 Electronic spatial extent (au): = 119.1564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5120 Y= -0.0001 Z= 0.0000 Tot= 5.5120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3224 YY= -15.5140 ZZ= -15.5142 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5389 YY= 0.2695 ZZ= 0.2694 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.1158 YYY= -0.6688 ZZZ= -1.5309 XYY= -8.1963 XXY= 0.0001 XXZ= -0.0002 XZZ= -8.1963 YZZ= 0.6683 YYZ= 1.5309 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.9074 YYYY= -34.3548 ZZZZ= -34.3547 XXXY= 0.0001 XXXZ= -0.0001 YYYX= 0.3477 YYYZ= 0.0001 ZZZX= 0.7964 ZZZY= 0.0001 XXYY= -23.7806 XXZZ= -23.7807 YYZZ= -11.4516 XXYZ= 0.0001 YYXZ= -0.7965 ZZXY= -0.3479 N-N= 4.013788933092D+01 E-N=-2.723323883383D+02 KE= 8.229897397574D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001372368 -0.000103463 -0.000717471 2 1 0.001362902 -0.000566380 0.000445290 3 1 0.001349269 0.000666555 0.000264023 4 1 -0.000331266 0.001325830 0.009101835 5 1 -0.000324538 -0.008544935 -0.003397420 6 1 -0.000319097 0.007207918 -0.005689099 7 5 -0.000157046 -0.000006988 0.000010060 8 7 -0.002952591 0.000021463 -0.000017217 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101835 RMS 0.003351988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008777495 RMS 0.003299503 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05692 0.05692 0.06533 0.06534 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18727 0.23808 0.23809 0.23810 Eigenvalues --- 0.43128 0.43130 0.43132 RFO step: Lambda=-9.73749739D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01233986 RMS(Int)= 0.00018828 Iteration 2 RMS(Cart)= 0.00020948 RMS(Int)= 0.00007237 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29039 -0.00106 0.00000 -0.00442 -0.00442 2.28598 R2 2.29037 -0.00105 0.00000 -0.00438 -0.00438 2.28599 R3 2.29034 -0.00104 0.00000 -0.00435 -0.00435 2.28599 R4 1.94212 -0.00878 0.00000 -0.02031 -0.02031 1.92182 R5 1.94209 -0.00877 0.00000 -0.02029 -0.02029 1.92180 R6 1.94207 -0.00876 0.00000 -0.02026 -0.02026 1.92182 R7 3.18487 -0.00393 0.00000 -0.02086 -0.02086 3.16400 A1 1.98192 0.00127 0.00000 0.00788 0.00781 1.98973 A2 1.98196 0.00127 0.00000 0.00789 0.00782 1.98978 A3 1.83239 -0.00156 0.00000 -0.00971 -0.00977 1.82262 A4 1.98201 0.00126 0.00000 0.00784 0.00777 1.98978 A5 1.83243 -0.00156 0.00000 -0.00968 -0.00974 1.82270 A6 1.83232 -0.00153 0.00000 -0.00949 -0.00954 1.82277 A7 1.90843 -0.00269 0.00000 -0.01672 -0.01686 1.89158 A8 1.90844 -0.00270 0.00000 -0.01674 -0.01688 1.89156 A9 1.91281 0.00268 0.00000 0.01667 0.01653 1.92934 A10 1.90849 -0.00270 0.00000 -0.01679 -0.01693 1.89156 A11 1.91280 0.00269 0.00000 0.01668 0.01653 1.92933 A12 1.91281 0.00268 0.00000 0.01667 0.01652 1.92934 D1 3.14155 0.00000 0.00000 0.00032 0.00032 -3.14131 D2 -1.04727 0.00000 0.00000 0.00036 0.00036 -1.04691 D3 1.04717 0.00000 0.00000 0.00032 0.00032 1.04749 D4 -1.04726 0.00000 0.00000 0.00027 0.00027 -1.04699 D5 1.04711 0.00000 0.00000 0.00031 0.00031 1.04742 D6 3.14154 0.00000 0.00000 0.00026 0.00026 -3.14138 D7 1.04719 0.00000 0.00000 0.00027 0.00027 1.04746 D8 3.14155 0.00000 0.00000 0.00031 0.00031 -3.14132 D9 -1.04720 0.00000 0.00000 0.00027 0.00027 -1.04693 Item Value Threshold Converged? Maximum Force 0.008777 0.000450 NO RMS Force 0.003300 0.000300 NO Maximum Displacement 0.029675 0.001800 NO RMS Displacement 0.012432 0.001200 NO Predicted change in Energy=-4.887459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.246491 0.168795 1.159266 2 1 0 -1.246571 0.919540 -0.725836 3 1 0 -1.246586 -1.088420 -0.433457 4 1 0 1.086168 -0.136953 -0.942393 5 1 0 1.086096 0.884672 0.352588 6 1 0 1.086161 -0.747619 0.589850 7 5 0 -0.945040 -0.000044 -0.000027 8 7 0 0.729277 0.000023 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029095 0.000000 3 H 2.029127 2.029136 0.000000 4 H 3.154639 2.569970 2.570222 0.000000 5 H 2.569859 2.570127 3.154737 1.649452 0.000000 6 H 2.570081 3.154693 2.570021 1.649448 1.649445 7 B 1.209686 1.209692 1.209692 2.243346 2.243340 8 N 2.296960 2.297028 2.297093 1.016981 1.016974 6 7 8 6 H 0.000000 7 B 2.243346 0.000000 8 N 1.016981 1.674317 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.240818 -0.559007 1.029561 2 1 0 1.240914 -0.612178 -0.998837 3 1 0 1.241001 1.171094 -0.030678 4 1 0 -1.091777 0.454179 -0.837040 5 1 0 -1.091778 -0.951966 0.025195 6 1 0 -1.091784 0.497817 0.811831 7 5 0 0.939402 0.000005 0.000001 8 7 0 -0.734915 0.000006 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3335333 17.4414316 17.4413716 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4105266165 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "E:\3rdyearlab\SP_NH3BH3_OPTHIGH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983836 -0.179071 0.000008 0.000016 Ang= -20.63 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.2246607905 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000147837 -0.000008292 -0.000061033 2 1 -0.000146315 -0.000048565 0.000037648 3 1 -0.000137811 0.000063197 0.000021310 4 1 0.001054673 -0.000077059 -0.000502701 5 1 0.001044671 0.000477439 0.000188919 6 1 0.001057586 -0.000399246 0.000316856 7 5 0.001250240 -0.000007587 0.000006855 8 7 -0.003975208 0.000000114 -0.000007854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003975208 RMS 0.000947454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849358 RMS 0.000482628 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 Update second derivatives using D2CorX and points 1 2 DE= -5.09D-04 DEPred=-4.89D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8656D-01 Trust test= 1.04D+00 RLast= 6.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05517 0.05517 0.06631 0.06631 Eigenvalues --- 0.13547 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16374 0.18437 0.23808 0.23810 0.23814 Eigenvalues --- 0.43129 0.43131 0.49095 RFO step: Lambda=-3.24697594D-05 EMin= 2.30001753D-03 Quartic linear search produced a step of 0.03224. Iteration 1 RMS(Cart)= 0.00218397 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28598 -0.00002 -0.00014 -0.00010 -0.00024 2.28574 R2 2.28599 -0.00002 -0.00014 -0.00009 -0.00023 2.28575 R3 2.28599 -0.00003 -0.00014 -0.00013 -0.00027 2.28571 R4 1.92182 0.00085 -0.00065 0.00202 0.00137 1.92318 R5 1.92180 0.00085 -0.00065 0.00202 0.00137 1.92317 R6 1.92182 0.00085 -0.00065 0.00203 0.00138 1.92319 R7 3.16400 -0.00082 -0.00067 -0.00449 -0.00516 3.15884 A1 1.98973 -0.00018 0.00025 -0.00114 -0.00089 1.98883 A2 1.98978 -0.00017 0.00025 -0.00109 -0.00084 1.98894 A3 1.82262 0.00022 -0.00032 0.00147 0.00115 1.82377 A4 1.98978 -0.00017 0.00025 -0.00114 -0.00089 1.98889 A5 1.82270 0.00022 -0.00031 0.00141 0.00109 1.82378 A6 1.82277 0.00021 -0.00031 0.00138 0.00107 1.82384 A7 1.89158 -0.00077 -0.00054 -0.00495 -0.00551 1.88607 A8 1.89156 -0.00078 -0.00054 -0.00500 -0.00556 1.88600 A9 1.92934 0.00075 0.00053 0.00482 0.00533 1.93467 A10 1.89156 -0.00077 -0.00055 -0.00497 -0.00553 1.88603 A11 1.92933 0.00074 0.00053 0.00472 0.00524 1.93457 A12 1.92934 0.00075 0.00053 0.00482 0.00533 1.93467 D1 -3.14131 0.00000 0.00001 -0.00050 -0.00048 3.14139 D2 -1.04691 0.00000 0.00001 -0.00048 -0.00047 -1.04738 D3 1.04749 0.00000 0.00001 -0.00050 -0.00049 1.04700 D4 -1.04699 0.00000 0.00001 -0.00050 -0.00049 -1.04748 D5 1.04742 0.00000 0.00001 -0.00049 -0.00048 1.04694 D6 -3.14138 0.00000 0.00001 -0.00050 -0.00049 3.14131 D7 1.04746 0.00000 0.00001 -0.00054 -0.00053 1.04693 D8 -3.14132 0.00000 0.00001 -0.00053 -0.00052 3.14135 D9 -1.04693 0.00000 0.00001 -0.00055 -0.00054 -1.04746 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.005445 0.001800 NO RMS Displacement 0.002184 0.001200 NO Predicted change in Energy=-1.689465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.247935 0.168519 1.158857 2 1 0 -1.247969 0.919325 -0.725362 3 1 0 -1.247970 -1.087888 -0.433510 4 1 0 1.088597 -0.137078 -0.941142 5 1 0 1.088470 0.883636 0.351868 6 1 0 1.088615 -0.746485 0.589299 7 5 0 -0.945190 -0.000045 -0.000008 8 7 0 0.726396 0.000008 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028297 0.000000 3 H 2.028346 2.028320 0.000000 4 H 3.156384 2.573342 2.573184 0.000000 5 H 2.573211 2.573062 3.156371 1.647341 0.000000 6 H 2.573149 3.156404 2.573387 1.647308 1.647322 7 B 1.209560 1.209568 1.209546 2.245173 2.245102 8 N 2.295503 2.295519 2.295554 1.017705 1.017698 6 7 8 6 H 0.000000 7 B 2.245177 0.000000 8 N 1.017709 1.671586 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241293 -0.850555 0.804946 2 1 0 1.241323 -0.271879 -1.139051 3 1 0 1.241363 1.122381 0.334083 4 1 0 -1.095220 0.690921 -0.653588 5 1 0 -1.095122 -0.911510 -0.271558 6 1 0 -1.095235 0.220559 0.925141 7 5 0 0.938558 0.000014 0.000011 8 7 0 -0.733028 0.000002 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4435422 17.4631489 17.4630421 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4215996366 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.42D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "E:\3rdyearlab\SP_NH3BH3_OPTHIGH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987566 -0.157204 -0.000002 -0.000010 Ang= -18.09 deg. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.2246840960 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000103688 0.000000803 0.000027853 2 1 -0.000103821 0.000020848 -0.000021765 3 1 -0.000110122 -0.000029253 -0.000015576 4 1 0.000426924 -0.000045725 -0.000345606 5 1 0.000439347 0.000323915 0.000135568 6 1 0.000430139 -0.000272855 0.000219894 7 5 0.000874372 0.000006343 0.000005142 8 7 -0.001853151 -0.000004076 -0.000005510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001853151 RMS 0.000463825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556741 RMS 0.000232363 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= -2.33D-05 DEPred=-1.69D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.0454D-01 4.4175D-02 Trust test= 1.38D+00 RLast= 1.47D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05461 0.06619 0.06620 Eigenvalues --- 0.08671 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16281 0.18631 0.23808 0.23810 0.23958 Eigenvalues --- 0.43129 0.43131 0.45827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.97501742D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71752 -0.71752 Iteration 1 RMS(Cart)= 0.00129061 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28574 0.00005 -0.00017 0.00043 0.00026 2.28599 R2 2.28575 0.00005 -0.00017 0.00043 0.00027 2.28602 R3 2.28571 0.00006 -0.00020 0.00050 0.00030 2.28602 R4 1.92318 0.00048 0.00098 0.00048 0.00146 1.92464 R5 1.92317 0.00048 0.00098 0.00051 0.00149 1.92466 R6 1.92319 0.00048 0.00099 0.00048 0.00147 1.92466 R7 3.15884 -0.00056 -0.00370 -0.00215 -0.00586 3.15298 A1 1.98883 -0.00010 -0.00064 -0.00028 -0.00092 1.98792 A2 1.98894 -0.00011 -0.00060 -0.00039 -0.00100 1.98794 A3 1.82377 0.00013 0.00083 0.00040 0.00122 1.82500 A4 1.98889 -0.00011 -0.00064 -0.00041 -0.00106 1.98783 A5 1.82378 0.00013 0.00078 0.00045 0.00122 1.82501 A6 1.82384 0.00014 0.00077 0.00051 0.00128 1.82512 A7 1.88607 -0.00027 -0.00395 0.00038 -0.00359 1.88248 A8 1.88600 -0.00026 -0.00399 0.00049 -0.00352 1.88248 A9 1.93467 0.00025 0.00382 -0.00046 0.00335 1.93802 A10 1.88603 -0.00027 -0.00397 0.00032 -0.00366 1.88237 A11 1.93457 0.00026 0.00376 -0.00026 0.00348 1.93806 A12 1.93467 0.00025 0.00383 -0.00042 0.00339 1.93806 D1 3.14139 0.00000 -0.00035 0.00073 0.00038 -3.14142 D2 -1.04738 0.00000 -0.00034 0.00074 0.00040 -1.04698 D3 1.04700 0.00000 -0.00035 0.00069 0.00034 1.04734 D4 -1.04748 0.00000 -0.00035 0.00080 0.00045 -1.04703 D5 1.04694 0.00000 -0.00034 0.00080 0.00046 1.04740 D6 3.14131 0.00000 -0.00035 0.00076 0.00041 -3.14146 D7 1.04693 0.00000 -0.00038 0.00076 0.00038 1.04731 D8 3.14135 0.00000 -0.00037 0.00077 0.00040 -3.14144 D9 -1.04746 0.00000 -0.00039 0.00073 0.00034 -1.04712 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.004365 0.001800 NO RMS Displacement 0.001291 0.001200 NO Predicted change in Energy=-5.873732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248614 0.168638 1.158602 2 1 0 -1.248658 0.918992 -0.725395 3 1 0 -1.248710 -1.087734 -0.433271 4 1 0 1.089751 -0.136757 -0.940677 5 1 0 1.089747 0.883067 0.351906 6 1 0 1.089813 -0.746191 0.588835 7 5 0 -0.944401 -0.000045 -0.000003 8 7 0 0.724086 0.000022 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027924 0.000000 3 H 2.027937 2.027877 0.000000 4 H 3.157244 2.574707 2.574922 0.000000 5 H 2.574704 2.574880 3.157363 1.646455 0.000000 6 H 2.574838 3.157291 2.574887 1.646456 1.646395 7 B 1.209696 1.209709 1.209708 2.245292 2.245325 8 N 2.293977 2.293998 2.294093 1.018478 1.018485 6 7 8 6 H 0.000000 7 B 2.245327 0.000000 8 N 1.018487 1.668487 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241355 -1.169274 0.060647 2 1 0 1.241405 0.532073 -1.042935 3 1 0 1.241544 0.637169 0.982217 4 1 0 -1.096951 0.949312 -0.049399 5 1 0 -1.097022 -0.517434 -0.797374 6 1 0 -1.097018 -0.431865 0.846796 7 5 0 0.937175 -0.000018 0.000002 8 7 0 -0.731312 0.000015 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4928811 17.4954614 17.4952928 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4357104772 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 on. 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: "E:\3rdyearlab\SP_NH3BH3_OPTHIGH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.938360 -0.345659 -0.000005 0.000013 Ang= -40.44 deg. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.2246899944 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000033975 -0.000004134 0.000011055 2 1 -0.000031236 0.000005922 -0.000005428 3 1 -0.000029626 -0.000012631 -0.000001554 4 1 -0.000049322 -0.000001191 -0.000009764 5 1 -0.000043691 0.000012461 -0.000005634 6 1 -0.000049180 -0.000005529 0.000004089 7 5 0.000220999 0.000020305 0.000006434 8 7 0.000016032 -0.000015203 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220999 RMS 0.000050103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126162 RMS 0.000036246 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= -5.90D-06 DEPred=-5.87D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 5.0454D-01 3.3345D-02 Trust test= 1.00D+00 RLast= 1.11D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05424 0.05425 0.06603 0.06607 Eigenvalues --- 0.08676 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16168 0.18723 0.23808 0.23809 0.23853 Eigenvalues --- 0.43128 0.43131 0.44657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.62880182D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29578 -0.54160 0.24583 Iteration 1 RMS(Cart)= 0.00043601 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28599 0.00002 0.00013 -0.00005 0.00008 2.28608 R2 2.28602 0.00002 0.00014 -0.00006 0.00008 2.28609 R3 2.28602 0.00002 0.00016 -0.00006 0.00010 2.28612 R4 1.92464 -0.00001 0.00010 -0.00013 -0.00003 1.92461 R5 1.92466 -0.00001 0.00010 -0.00012 -0.00002 1.92464 R6 1.92466 -0.00001 0.00010 -0.00013 -0.00003 1.92463 R7 3.15298 -0.00013 -0.00046 -0.00039 -0.00085 3.15213 A1 1.98792 -0.00003 -0.00005 -0.00014 -0.00019 1.98773 A2 1.98794 -0.00003 -0.00009 -0.00022 -0.00031 1.98763 A3 1.82500 0.00005 0.00008 0.00032 0.00040 1.82540 A4 1.98783 -0.00003 -0.00009 -0.00016 -0.00025 1.98758 A5 1.82501 0.00004 0.00009 0.00024 0.00033 1.82534 A6 1.82512 0.00003 0.00012 0.00009 0.00020 1.82532 A7 1.88248 0.00004 0.00029 -0.00002 0.00028 1.88276 A8 1.88248 0.00005 0.00033 0.00002 0.00035 1.88283 A9 1.93802 -0.00004 -0.00032 -0.00002 -0.00033 1.93768 A10 1.88237 0.00005 0.00028 0.00009 0.00037 1.88274 A11 1.93806 -0.00004 -0.00026 -0.00006 -0.00031 1.93775 A12 1.93806 -0.00004 -0.00031 0.00000 -0.00030 1.93775 D1 -3.14142 0.00000 0.00023 -0.00102 -0.00079 3.14098 D2 -1.04698 -0.00001 0.00023 -0.00110 -0.00087 -1.04785 D3 1.04734 0.00000 0.00022 -0.00103 -0.00081 1.04653 D4 -1.04703 0.00000 0.00025 -0.00092 -0.00067 -1.04770 D5 1.04740 0.00000 0.00025 -0.00100 -0.00075 1.04665 D6 -3.14146 0.00000 0.00024 -0.00093 -0.00069 3.14103 D7 1.04731 0.00000 0.00024 -0.00096 -0.00072 1.04659 D8 -3.14144 0.00000 0.00024 -0.00104 -0.00080 3.14095 D9 -1.04712 0.00000 0.00023 -0.00097 -0.00073 -1.04786 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-9.541980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2097 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2097 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2097 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6685 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.8992 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.9005 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5646 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8943 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5653 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5718 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8582 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8581 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0402 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8518 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0425 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0425 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0102 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9877 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.008 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9905 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0116 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0073 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0065 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0087 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248614 0.168638 1.158602 2 1 0 -1.248658 0.918992 -0.725395 3 1 0 -1.248710 -1.087734 -0.433271 4 1 0 1.089751 -0.136757 -0.940677 5 1 0 1.089747 0.883067 0.351906 6 1 0 1.089813 -0.746191 0.588835 7 5 0 -0.944401 -0.000045 -0.000003 8 7 0 0.724086 0.000022 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027924 0.000000 3 H 2.027937 2.027877 0.000000 4 H 3.157244 2.574707 2.574922 0.000000 5 H 2.574704 2.574880 3.157363 1.646455 0.000000 6 H 2.574838 3.157291 2.574887 1.646456 1.646395 7 B 1.209696 1.209709 1.209708 2.245292 2.245325 8 N 2.293977 2.293998 2.294093 1.018478 1.018485 6 7 8 6 H 0.000000 7 B 2.245327 0.000000 8 N 1.018487 1.668487 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241355 -1.169274 0.060647 2 1 0 1.241405 0.532073 -1.042935 3 1 0 1.241544 0.637169 0.982217 4 1 0 -1.096951 0.949312 -0.049399 5 1 0 -1.097022 -0.517434 -0.797374 6 1 0 -1.097018 -0.431865 0.846796 7 5 0 0.937175 -0.000018 0.000002 8 7 0 -0.731312 0.000015 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4928811 17.4954614 17.4952928 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41334 -6.67459 -0.94737 -0.54780 -0.54778 Alpha occ. eigenvalues -- -0.50376 -0.34678 -0.26708 -0.26706 Alpha virt. eigenvalues -- 0.02817 0.10588 0.10588 0.18556 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45492 0.47859 Alpha virt. eigenvalues -- 0.65287 0.65289 0.66872 0.78884 0.80144 Alpha virt. eigenvalues -- 0.80145 0.88739 0.95671 0.95673 0.99954 Alpha virt. eigenvalues -- 1.18502 1.18503 1.44150 1.54893 1.54895 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76085 2.00536 2.08652 Alpha virt. eigenvalues -- 2.18128 2.18129 2.27041 2.27044 2.29431 Alpha virt. eigenvalues -- 2.44332 2.44336 2.44771 2.69184 2.69187 Alpha virt. eigenvalues -- 2.72504 2.90666 2.90671 3.04090 3.16370 Alpha virt. eigenvalues -- 3.21925 3.21927 3.40208 3.40210 3.63682 Alpha virt. eigenvalues -- 4.11342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766693 -0.020043 -0.020041 0.003400 -0.001437 -0.001436 2 H -0.020043 0.766695 -0.020049 -0.001438 -0.001437 0.003400 3 H -0.020041 -0.020049 0.766657 -0.001436 0.003399 -0.001438 4 H 0.003400 -0.001438 -0.001436 0.419008 -0.021366 -0.021366 5 H -0.001437 -0.001437 0.003399 -0.021366 0.419014 -0.021372 6 H -0.001436 0.003400 -0.001438 -0.021366 -0.021372 0.419025 7 B 0.417380 0.417381 0.417389 -0.017513 -0.017511 -0.017512 8 N -0.027561 -0.027557 -0.027549 0.338499 0.338500 0.338495 7 8 1 H 0.417380 -0.027561 2 H 0.417381 -0.027557 3 H 0.417389 -0.027549 4 H -0.017513 0.338499 5 H -0.017511 0.338500 6 H -0.017512 0.338495 7 B 3.581772 0.182696 8 N 0.182696 6.476182 Mulliken charges: 1 1 H -0.116955 2 H -0.116951 3 H -0.116932 4 H 0.302211 5 H 0.302210 6 H 0.302204 7 B 0.035917 8 N -0.591704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314921 8 N 0.314921 Electronic spatial extent (au): = 117.9510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5631 Y= 0.0001 Z= 0.0001 Tot= 5.5631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1037 YY= -15.5739 ZZ= -15.5743 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3531 YY= 0.1767 ZZ= 0.1764 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3890 YYY= 1.5716 ZZZ= 0.2472 XYY= -8.1057 XXY= -0.0003 XXZ= 0.0001 XZZ= -8.1055 YZZ= -1.5709 YYZ= -0.2467 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7144 YYYY= -34.2851 ZZZZ= -34.2846 XXXY= 0.0004 XXXZ= 0.0001 YYYX= -0.7739 YYYZ= 0.0000 ZZZX= -0.1217 ZZZY= 0.0000 XXYY= -23.5215 XXZZ= -23.5215 YYZZ= -11.4282 XXYZ= 0.0001 YYXZ= 0.1220 ZZXY= 0.7741 N-N= 4.043571047716D+01 E-N=-2.729594695981D+02 KE= 8.236776281057D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SJP211|12 -Nov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 opthigh| |0,1|H,-1.2486140893,0.1686378754,1.1586015498|H,-1.2486582034,0.91899 24186,-0.7253949416|H,-1.2487104381,-1.0877338649,-0.4332710321|H,1.08 9751481,-0.1367573137,-0.9406773572|H,1.0897470855,0.8830668235,0.3519 060345|H,1.0898133329,-0.7461914922,0.5888346649|B,-0.9444011434,-0.00 00448727,-0.0000027967|N,0.7240859748,0.0000224261,0.0000018783||Versi on=EM64W-G09RevD.01|State=1-A|HF=-83.22469|RMSD=2.908e-009|RMSF=5.010e -005|Dipole=2.1886769,0.0000461,0.000025|Quadrupole=-0.2624992,0.13113 82,0.131361,0.0000846,0.0000949,0.0000638|PG=C01 [X(B1H6N1)]||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 12 17:39:36 2013.