Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_7471/Gau-7509.inp -scrdir=/var/condor/execute/dir_7471/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 7510. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 11-Feb-2009 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %NoSave %Chk=chk.chk %NoSave %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ Trimer ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 H 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 8 B8 6 A7 1 D6 0 H 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 1 B11 6 A10 7 D9 0 N 11 B12 10 A11 5 D10 0 N 13 B13 11 A12 10 D11 0 N 14 B14 13 A13 11 D12 0 B 13 B15 11 A14 10 D13 0 B 15 B16 14 A15 13 D14 0 B 15 B17 14 A16 13 D15 0 Variables: B1 2.46325 B2 1.65148 B3 2.48073 B4 1.97989 B5 2.46257 B6 1.65145 B7 2.46241 B8 1.97969 B9 2.46298 B10 1.65151 B11 1.97968 B12 1.0521 B13 2.57436 B14 2.5746 B15 1.60393 B16 1.60414 B17 1.60397 A1 75.41814 A2 96.82262 A3 70.17291 A4 72.01121 A5 75.39306 A6 133.57098 A7 89.25792 A8 89.24915 A9 75.39211 A10 89.26629 A11 38.4325 A12 142.65662 A13 60.0162 A14 106.59028 A15 93.19348 A16 36.63068 D1 -108.16932 D2 -47.64305 D3 135.37606 D4 -135.42345 D5 -82.80464 D6 -6.63813 D7 101.53032 D8 45.92639 D9 -45.96855 D10 -71.74897 D11 -124.5783 D12 -139.08268 D13 -116.40445 D14 16.13691 D15 152.28867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,18) 1.1776 estimate D2E/DX2 ! ! R2 R(2,15) 1.0545 estimate D2E/DX2 ! ! R3 R(3,15) 1.0521 estimate D2E/DX2 ! ! R4 R(4,17) 1.1726 estimate D2E/DX2 ! ! R5 R(5,17) 1.1776 estimate D2E/DX2 ! ! R6 R(6,14) 1.0544 estimate D2E/DX2 ! ! R7 R(7,14) 1.0522 estimate D2E/DX2 ! ! R8 R(8,16) 1.1775 estimate D2E/DX2 ! ! R9 R(9,16) 1.1726 estimate D2E/DX2 ! ! R10 R(10,13) 1.0546 estimate D2E/DX2 ! ! R11 R(11,13) 1.0521 estimate D2E/DX2 ! ! R12 R(12,18) 1.1727 estimate D2E/DX2 ! ! R13 R(13,16) 1.6039 estimate D2E/DX2 ! ! R14 R(13,17) 1.6042 estimate D2E/DX2 ! ! R15 R(14,16) 1.6042 estimate D2E/DX2 ! ! R16 R(14,18) 1.6042 estimate D2E/DX2 ! ! R17 R(15,17) 1.6041 estimate D2E/DX2 ! ! R18 R(15,18) 1.604 estimate D2E/DX2 ! ! A1 A(10,13,11) 103.2434 estimate D2E/DX2 ! ! A2 A(10,13,16) 110.4535 estimate D2E/DX2 ! ! A3 A(10,13,17) 110.4284 estimate D2E/DX2 ! ! A4 A(11,13,16) 106.5903 estimate D2E/DX2 ! ! A5 A(11,13,17) 106.5569 estimate D2E/DX2 ! ! A6 A(16,13,17) 118.3243 estimate D2E/DX2 ! ! A7 A(6,14,7) 103.2472 estimate D2E/DX2 ! ! A8 A(6,14,16) 110.3901 estimate D2E/DX2 ! ! A9 A(6,14,18) 110.4215 estimate D2E/DX2 ! ! A10 A(7,14,16) 106.5999 estimate D2E/DX2 ! ! A11 A(7,14,18) 106.5915 estimate D2E/DX2 ! ! A12 A(16,14,18) 118.3497 estimate D2E/DX2 ! ! A13 A(2,15,3) 103.253 estimate D2E/DX2 ! ! A14 A(2,15,17) 110.4049 estimate D2E/DX2 ! ! A15 A(2,15,18) 110.4473 estimate D2E/DX2 ! ! A16 A(3,15,17) 106.5823 estimate D2E/DX2 ! ! A17 A(3,15,18) 106.5994 estimate D2E/DX2 ! ! A18 A(17,15,18) 118.3158 estimate D2E/DX2 ! ! A19 A(8,16,9) 114.7812 estimate D2E/DX2 ! ! A20 A(8,16,13) 108.7598 estimate D2E/DX2 ! ! A21 A(8,16,14) 108.7403 estimate D2E/DX2 ! ! A22 A(9,16,13) 108.7651 estimate D2E/DX2 ! ! A23 A(9,16,14) 108.7662 estimate D2E/DX2 ! ! A24 A(13,16,14) 106.7314 estimate D2E/DX2 ! ! A25 A(4,17,5) 114.7988 estimate D2E/DX2 ! ! A26 A(4,17,13) 108.7596 estimate D2E/DX2 ! ! A27 A(4,17,15) 108.7341 estimate D2E/DX2 ! ! A28 A(5,17,13) 108.7491 estimate D2E/DX2 ! ! A29 A(5,17,15) 108.7381 estimate D2E/DX2 ! ! A30 A(13,17,15) 106.7664 estimate D2E/DX2 ! ! A31 A(1,18,12) 114.772 estimate D2E/DX2 ! ! A32 A(1,18,14) 108.7169 estimate D2E/DX2 ! ! A33 A(1,18,15) 108.7604 estimate D2E/DX2 ! ! A34 A(12,18,14) 108.7693 estimate D2E/DX2 ! ! A35 A(12,18,15) 108.7835 estimate D2E/DX2 ! ! A36 A(14,18,15) 106.7437 estimate D2E/DX2 ! ! D1 D(10,13,16,8) -40.3296 estimate D2E/DX2 ! ! D2 D(10,13,16,9) -165.9856 estimate D2E/DX2 ! ! D3 D(10,13,16,14) 76.8259 estimate D2E/DX2 ! ! D4 D(11,13,16,8) 71.1542 estimate D2E/DX2 ! ! D5 D(11,13,16,9) -54.5018 estimate D2E/DX2 ! ! D6 D(11,13,16,14) -171.6904 estimate D2E/DX2 ! ! D7 D(17,13,16,8) -168.9539 estimate D2E/DX2 ! ! D8 D(17,13,16,9) 65.3902 estimate D2E/DX2 ! ! D9 D(17,13,16,14) -51.7984 estimate D2E/DX2 ! ! D10 D(10,13,17,4) 166.0099 estimate D2E/DX2 ! ! D11 D(10,13,17,5) 40.3428 estimate D2E/DX2 ! ! D12 D(10,13,17,15) -76.8233 estimate D2E/DX2 ! ! D13 D(11,13,17,4) 54.5551 estimate D2E/DX2 ! ! D14 D(11,13,17,5) -71.112 estimate D2E/DX2 ! ! D15 D(11,13,17,15) 171.7219 estimate D2E/DX2 ! ! D16 D(16,13,17,4) -65.3541 estimate D2E/DX2 ! ! D17 D(16,13,17,5) 168.9787 estimate D2E/DX2 ! ! D18 D(16,13,17,15) 51.8126 estimate D2E/DX2 ! ! D19 D(6,14,16,8) 40.4018 estimate D2E/DX2 ! ! D20 D(6,14,16,9) 166.0456 estimate D2E/DX2 ! ! D21 D(6,14,16,13) -76.7666 estimate D2E/DX2 ! ! D22 D(7,14,16,8) -71.0618 estimate D2E/DX2 ! ! D23 D(7,14,16,9) 54.582 estimate D2E/DX2 ! ! D24 D(7,14,16,13) 171.7698 estimate D2E/DX2 ! ! D25 D(18,14,16,8) 168.9764 estimate D2E/DX2 ! ! D26 D(18,14,16,9) -65.3798 estimate D2E/DX2 ! ! D27 D(18,14,16,13) 51.8081 estimate D2E/DX2 ! ! D28 D(6,14,18,1) -40.4104 estimate D2E/DX2 ! ! D29 D(6,14,18,12) -166.0292 estimate D2E/DX2 ! ! D30 D(6,14,18,15) 76.7532 estimate D2E/DX2 ! ! D31 D(7,14,18,1) 71.0635 estimate D2E/DX2 ! ! D32 D(7,14,18,12) -54.5553 estimate D2E/DX2 ! ! D33 D(7,14,18,15) -171.7728 estimate D2E/DX2 ! ! D34 D(16,14,18,1) -168.9704 estimate D2E/DX2 ! ! D35 D(16,14,18,12) 65.4108 estimate D2E/DX2 ! ! D36 D(16,14,18,15) -51.8068 estimate D2E/DX2 ! ! D37 D(2,15,17,4) -166.0195 estimate D2E/DX2 ! ! D38 D(2,15,17,5) -40.3765 estimate D2E/DX2 ! ! D39 D(2,15,17,13) 76.7969 estimate D2E/DX2 ! ! D40 D(3,15,17,4) -54.5513 estimate D2E/DX2 ! ! D41 D(3,15,17,5) 71.0916 estimate D2E/DX2 ! ! D42 D(3,15,17,13) -171.735 estimate D2E/DX2 ! ! D43 D(18,15,17,4) 65.3845 estimate D2E/DX2 ! ! D44 D(18,15,17,5) -168.9725 estimate D2E/DX2 ! ! D45 D(18,15,17,13) -51.7991 estimate D2E/DX2 ! ! D46 D(2,15,18,1) 40.3427 estimate D2E/DX2 ! ! D47 D(2,15,18,12) 165.9996 estimate D2E/DX2 ! ! D48 D(2,15,18,14) -76.7921 estimate D2E/DX2 ! ! D49 D(3,15,18,1) -71.1541 estimate D2E/DX2 ! ! D50 D(3,15,18,12) 54.5028 estimate D2E/DX2 ! ! D51 D(3,15,18,14) 171.711 estimate D2E/DX2 ! ! D52 D(17,15,18,1) 168.9189 estimate D2E/DX2 ! ! D53 D(17,15,18,12) -65.4242 estimate D2E/DX2 ! ! D54 D(17,15,18,14) 51.7841 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.463246 3 1 0 1.598285 0.000000 2.047464 4 1 0 2.076867 -2.340346 2.716607 5 1 0 1.082398 -1.419266 4.159733 6 1 0 -1.667016 -1.645275 0.760518 7 1 0 -0.847409 -2.412271 -0.450788 8 1 0 -1.523467 -3.990515 1.497210 9 1 0 0.391444 -4.004109 0.995101 10 1 0 -0.975370 -2.553628 3.421439 11 1 0 0.168539 -3.744429 3.452275 12 1 0 1.377429 -1.421674 0.025741 13 7 0 -0.118204 -2.890969 2.907946 14 7 0 -0.733151 -2.083479 0.542119 15 7 0 0.748925 -0.620762 2.056214 16 5 0 -0.508821 -3.396073 1.436588 17 5 0 1.076797 -1.831166 3.056562 18 5 0 0.418734 -0.967142 0.525296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.463246 0.000000 3 H 2.597427 1.651481 0.000000 4 H 4.143736 3.139233 2.480728 0.000000 5 H 4.526509 2.462513 2.596563 1.979891 0.000000 6 H 2.462572 2.895713 3.876255 4.280895 4.377787 7 H 2.596221 3.876693 4.247557 4.311491 5.095795 8 H 4.526235 4.379314 5.096306 4.143959 4.526686 9 H 4.144435 4.282705 4.312403 2.927856 4.144119 10 H 4.379338 2.896635 3.877180 3.139814 2.462979 11 H 5.095817 3.876510 4.247165 2.480800 2.596539 12 H 1.979680 3.140048 2.481391 2.928127 4.144507 13 N 4.102173 2.927360 3.470514 2.271153 2.274715 14 N 2.274266 2.927306 3.470237 3.562384 4.101772 15 N 2.274698 1.054471 1.052062 2.270797 2.274556 16 B 3.722364 3.584164 4.043065 3.072261 3.722266 17 B 3.722262 2.205603 2.154854 1.172592 1.177574 18 B 1.177555 2.205981 2.154925 3.071960 3.722097 6 7 8 9 10 6 H 0.000000 7 H 1.651454 0.000000 8 H 2.462411 2.596653 0.000000 9 H 3.139488 2.481794 1.979693 0.000000 10 H 2.895509 3.876918 2.463272 3.139935 0.000000 11 H 3.875727 4.247434 2.597253 2.480891 1.651511 12 H 3.139831 2.481585 4.144799 2.929299 4.283427 13 N 2.926092 3.470157 2.274630 2.271078 1.054613 14 N 1.054431 1.052152 2.274552 2.271283 2.927489 15 N 2.926641 3.470281 4.102620 3.563817 2.927969 16 B 2.205397 2.155156 1.177516 1.172645 2.206131 17 B 3.582580 4.042494 3.722331 3.072623 2.206010 18 B 2.205798 2.155054 3.722573 3.073212 3.584426 11 12 13 14 15 11 H 0.000000 12 H 4.312509 0.000000 13 N 1.052097 3.564106 0.000000 14 N 3.469987 2.271382 2.574362 0.000000 15 N 3.470321 2.271409 2.575112 2.574602 0.000000 16 B 2.154799 3.073545 1.603934 1.604152 3.109375 17 B 2.154553 3.073099 1.604151 3.108376 1.604143 18 B 4.042663 1.172711 3.109089 1.604160 1.603969 16 17 18 16 B 0.000000 17 B 2.754530 0.000000 18 B 2.755089 2.754432 0.000000 Stoichiometry B3H12N3 Framework group C1[X(B3H12N3)] Deg. of freedom 48 Full point group C1 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 2.085972 -1.574158 -0.331059 2 1 0 1.539543 0.652943 -1.230512 3 1 0 2.257837 0.957195 0.225124 4 1 0 0.207056 1.677087 1.420977 5 1 0 0.319859 2.593591 -0.330384 6 1 0 -0.204862 -1.658377 -1.230639 7 1 0 -0.299997 -2.433855 0.224312 8 1 0 -2.406233 -1.020176 -0.330562 9 1 0 -1.556903 -0.659746 1.420984 10 1 0 -1.335331 1.007334 -1.230608 11 1 0 -1.957417 1.476854 0.225430 12 1 0 1.350329 -1.018624 1.420895 13 7 0 -1.186892 0.895053 -0.192549 14 7 0 -0.181906 -1.475040 -0.192523 15 7 0 1.368888 0.580103 -0.192495 16 5 0 -1.464535 -0.620641 0.252637 17 5 0 0.194580 1.578171 0.252631 18 5 0 1.269858 -0.957706 0.252535 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8594847 3.8576658 2.1755974 Standard basis: LANL2DZ (5D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 198 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.3156317291 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7440. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.01D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 6900549. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -246.151674273 A.U. after 13 cycles Convg = 0.2975D-09 -V/T = 2.0060 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35173 -14.35171 -14.35167 -6.72239 -6.72236 Alpha occ. eigenvalues -- -6.72234 -0.91243 -0.87871 -0.87865 -0.53428 Alpha occ. eigenvalues -- -0.52721 -0.52718 -0.52660 -0.49623 -0.49617 Alpha occ. eigenvalues -- -0.40152 -0.40145 -0.39319 -0.38590 -0.31610 Alpha occ. eigenvalues -- -0.31608 -0.28990 -0.28069 -0.28064 Alpha virt. eigenvalues -- 0.03645 0.04223 0.04226 0.07069 0.10096 Alpha virt. eigenvalues -- 0.10098 0.11058 0.11064 0.13530 0.15780 Alpha virt. eigenvalues -- 0.18111 0.18112 0.20463 0.20467 0.20849 Alpha virt. eigenvalues -- 0.30750 0.30754 0.30835 0.32983 0.32991 Alpha virt. eigenvalues -- 0.34399 0.35823 0.35829 0.37100 0.39024 Alpha virt. eigenvalues -- 0.43072 0.43074 0.51130 0.56889 0.56903 Alpha virt. eigenvalues -- 0.63455 0.68899 0.68914 0.70326 0.70839 Alpha virt. eigenvalues -- 0.77524 0.77531 0.81330 0.81357 0.97909 Alpha virt. eigenvalues -- 0.99241 0.99263 1.02947 1.05260 1.05262 Alpha virt. eigenvalues -- 1.21588 1.23183 1.23187 1.27973 1.27973 Alpha virt. eigenvalues -- 1.35081 1.61395 1.66642 1.66669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.555762 -0.003307 -0.000784 -0.000054 -0.000022 -0.003315 2 H -0.003307 0.468635 -0.027588 0.002244 -0.003309 0.001724 3 H -0.000784 -0.027588 0.387034 -0.001939 -0.000783 0.000001 4 H -0.000054 0.002244 -0.001939 0.511743 -0.001992 0.000027 5 H -0.000022 -0.003309 -0.000783 -0.001992 0.555784 0.000007 6 H -0.003315 0.001724 0.000001 0.000027 0.000007 0.468746 7 H -0.000787 0.000001 -0.000022 -0.000014 0.000000 -0.027591 8 H -0.000022 0.000007 0.000000 -0.000054 -0.000022 -0.003313 9 H -0.000054 0.000026 -0.000014 0.000577 -0.000054 0.002243 10 H 0.000007 0.001721 0.000001 0.002240 -0.003304 0.001725 11 H 0.000000 0.000001 -0.000022 -0.001940 -0.000784 0.000001 12 H -0.002026 0.002239 -0.001938 0.000578 -0.000054 0.002241 13 N -0.000524 -0.001495 0.001607 -0.027030 -0.029828 -0.001495 14 N -0.029896 -0.001496 0.001608 0.000042 -0.000524 0.297669 15 N -0.029836 0.297690 0.326028 -0.027086 -0.029847 -0.001491 16 B 0.006862 -0.000067 0.001551 0.003202 0.006869 -0.023593 17 B 0.006868 -0.023560 -0.016231 0.429533 0.417387 -0.000067 18 B 0.417484 -0.023544 -0.016202 0.003201 0.006869 -0.023580 7 8 9 10 11 12 1 H -0.000787 -0.000022 -0.000054 0.000007 0.000000 -0.002026 2 H 0.000001 0.000007 0.000026 0.001721 0.000001 0.002239 3 H -0.000022 0.000000 -0.000014 0.000001 -0.000022 -0.001938 4 H -0.000014 -0.000054 0.000577 0.002240 -0.001940 0.000578 5 H 0.000000 -0.000022 -0.000054 -0.003304 -0.000784 -0.000054 6 H -0.027591 -0.003313 0.002243 0.001725 0.000001 0.002241 7 H 0.387060 -0.000784 -0.001935 0.000001 -0.000022 -0.001935 8 H -0.000784 0.555738 -0.002009 -0.003305 -0.000783 -0.000054 9 H -0.001935 -0.002009 0.511808 0.002240 -0.001942 0.000577 10 H 0.000001 -0.003305 0.002240 0.468629 -0.027589 0.000026 11 H -0.000022 -0.000783 -0.001942 -0.027589 0.387068 -0.000014 12 H -0.001935 -0.000054 0.000577 0.000026 -0.000014 0.511835 13 N 0.001608 -0.029834 -0.027009 0.297680 0.326018 0.000044 14 N 0.326008 -0.029846 -0.027027 -0.001498 0.001611 -0.027010 15 N 0.001607 -0.000524 0.000043 -0.001498 0.001607 -0.026974 16 B -0.016213 0.417432 0.429506 -0.023538 -0.016222 0.003185 17 B 0.001554 0.006867 0.003190 -0.023529 -0.016242 0.003184 18 B -0.016208 0.006860 0.003192 -0.000066 0.001552 0.429492 13 14 15 16 17 18 1 H -0.000524 -0.029896 -0.029836 0.006862 0.006868 0.417484 2 H -0.001495 -0.001496 0.297690 -0.000067 -0.023560 -0.023544 3 H 0.001607 0.001608 0.326028 0.001551 -0.016231 -0.016202 4 H -0.027030 0.000042 -0.027086 0.003202 0.429533 0.003201 5 H -0.029828 -0.000524 -0.029847 0.006869 0.417387 0.006869 6 H -0.001495 0.297669 -0.001491 -0.023593 -0.000067 -0.023580 7 H 0.001608 0.326008 0.001607 -0.016213 0.001554 -0.016208 8 H -0.029834 -0.029846 -0.000524 0.417432 0.006867 0.006860 9 H -0.027009 -0.027027 0.000043 0.429506 0.003190 0.003192 10 H 0.297680 -0.001498 -0.001498 -0.023538 -0.023529 -0.000066 11 H 0.326018 0.001611 0.001607 -0.016222 -0.016242 0.001552 12 H 0.000044 -0.027010 -0.026974 0.003185 0.003184 0.429492 13 N 6.645146 -0.051649 -0.051525 0.248117 0.248058 -0.006209 14 N -0.051649 6.645209 -0.051600 0.248134 -0.006244 0.248172 15 N -0.051525 -0.051600 6.645068 -0.006203 0.248103 0.248083 16 B 0.248117 0.248134 -0.006203 4.168652 -0.070702 -0.070559 17 B 0.248058 -0.006244 0.248103 -0.070702 4.168917 -0.070697 18 B -0.006209 0.248172 0.248083 -0.070559 -0.070697 4.168499 Mulliken atomic charges: 1 1 H 0.083646 2 H 0.310078 3 H 0.347692 4 H 0.106722 5 H 0.083608 6 H 0.310060 7 H 0.347670 8 H 0.083648 9 H 0.106641 10 H 0.310057 11 H 0.347702 12 H 0.106605 13 N -0.541678 14 N -0.541663 15 N -0.541645 16 B -0.306413 17 B -0.306390 18 B -0.306339 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N 0.116081 14 N 0.116067 15 N 0.116125 16 B -0.116125 17 B -0.116060 18 B -0.116089 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 637.7120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0041 Z= -3.7820 Tot= 3.7820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7862 YY= -41.7849 ZZ= -40.9554 XY= 0.0011 XZ= 0.0017 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2774 YY= -0.2761 ZZ= 0.5534 XY= 0.0011 XZ= 0.0017 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.2811 YYY= -26.6253 ZZZ= -18.1739 XYY= -10.2750 XXY= 26.6565 XXZ= -5.2389 XZZ= -0.0014 YZZ= 0.0086 YYZ= -5.2409 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.9973 YYYY= -416.8093 ZZZZ= -108.4528 XXXY= 0.0113 XXXZ= 0.5366 YYYX= 0.0044 YYYZ= -1.3744 ZZZX= 0.0056 ZZZY= -0.0057 XXYY= -138.9623 XXZZ= -88.0891 YYZZ= -88.0687 XXYZ= 1.3711 YYXZ= -0.5268 ZZXY= 0.0000 N-N= 2.453156317291D+02 E-N=-1.061657780084D+03 KE= 2.446847403334D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7440. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004909426 0.014043227 -0.008711297 2 1 0.011764281 -0.013231347 -0.007629179 3 1 -0.013190424 -0.013974256 -0.001348442 4 1 0.012428893 -0.006152704 -0.003661842 5 1 0.001577835 0.005478729 0.016247494 6 1 0.017740680 -0.007293208 -0.001487086 7 1 0.005632238 0.004567462 0.017913528 8 1 -0.014089372 -0.009947259 0.000274604 9 1 0.010683689 -0.007817831 -0.005438073 10 1 0.015342259 -0.004085916 -0.011108615 11 1 -0.002229732 0.014793135 -0.012146732 12 1 0.011663013 -0.005173964 -0.006398608 13 7 -0.013516296 -0.012676238 0.025595747 14 7 -0.025075288 0.002408222 -0.018940850 15 7 0.002730746 0.029865258 0.009554092 16 5 0.004721733 0.019297868 0.005296251 17 5 -0.014622099 0.000236654 -0.014401563 18 5 -0.006652729 -0.010337830 0.016390572 ------------------------------------------------------------------- Cartesian Forces: Max 0.029865258 RMS 0.012160236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019185402 RMS 0.005888510 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00381 0.00381 0.00461 0.01799 0.01800 Eigenvalues --- 0.03184 0.03776 0.03777 0.04519 0.04602 Eigenvalues --- 0.04602 0.04788 0.05567 0.05567 0.05852 Eigenvalues --- 0.05879 0.07049 0.07051 0.07053 0.08117 Eigenvalues --- 0.08120 0.09355 0.09364 0.09367 0.12257 Eigenvalues --- 0.12260 0.12334 0.16387 0.16391 0.22006 Eigenvalues --- 0.22654 0.23286 0.23294 0.23515 0.23515 Eigenvalues --- 0.23529 0.26377 0.26379 0.26382 0.26769 Eigenvalues --- 0.26775 0.26779 0.39245 0.39264 0.39269 Eigenvalues --- 0.39580 0.39588 0.395921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.17912590D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01781528 RMS(Int)= 0.00045106 Iteration 2 RMS(Cart)= 0.00034356 RMS(Int)= 0.00007322 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22526 0.01717 0.00000 0.06229 0.06229 2.28755 R2 1.99266 -0.01909 0.00000 -0.04720 -0.04720 1.94546 R3 1.98811 -0.01888 0.00000 -0.04631 -0.04631 1.94180 R4 2.21588 0.01433 0.00000 0.05127 0.05127 2.26715 R5 2.22529 0.01714 0.00000 0.06221 0.06221 2.28751 R6 1.99259 -0.01905 0.00000 -0.04710 -0.04710 1.94549 R7 1.98828 -0.01894 0.00000 -0.04648 -0.04648 1.94180 R8 2.22518 0.01718 0.00000 0.06232 0.06232 2.28751 R9 2.21598 0.01430 0.00000 0.05116 0.05116 2.26714 R10 1.99293 -0.01919 0.00000 -0.04746 -0.04746 1.94547 R11 1.98818 -0.01889 0.00000 -0.04634 -0.04634 1.94183 R12 2.21610 0.01427 0.00000 0.05104 0.05104 2.26715 R13 3.03100 0.00051 0.00000 0.00205 0.00205 3.03304 R14 3.03141 0.00047 0.00000 0.00190 0.00190 3.03331 R15 3.03141 0.00047 0.00000 0.00189 0.00189 3.03330 R16 3.03142 0.00046 0.00000 0.00187 0.00187 3.03329 R17 3.03139 0.00050 0.00000 0.00202 0.00202 3.03341 R18 3.03106 0.00049 0.00000 0.00199 0.00199 3.03306 A1 1.80194 0.00139 0.00000 0.02833 0.02838 1.83032 A2 1.92778 0.00052 0.00000 0.00265 0.00263 1.93041 A3 1.92734 0.00056 0.00000 0.00288 0.00285 1.93019 A4 1.86035 -0.00003 0.00000 -0.00783 -0.00807 1.85229 A5 1.85977 -0.00002 0.00000 -0.00767 -0.00791 1.85186 A6 2.06515 -0.00201 0.00000 -0.01327 -0.01328 2.05187 A7 1.80200 0.00138 0.00000 0.02829 0.02834 1.83034 A8 1.92667 0.00058 0.00000 0.00320 0.00318 1.92985 A9 1.92722 0.00053 0.00000 0.00284 0.00282 1.93004 A10 1.86052 -0.00003 0.00000 -0.00794 -0.00818 1.85234 A11 1.86037 -0.00002 0.00000 -0.00790 -0.00814 1.85223 A12 2.06559 -0.00202 0.00000 -0.01342 -0.01342 2.05217 A13 1.80210 0.00139 0.00000 0.02824 0.02829 1.83040 A14 1.92693 0.00058 0.00000 0.00315 0.00313 1.93006 A15 1.92767 0.00051 0.00000 0.00261 0.00259 1.93026 A16 1.86021 -0.00005 0.00000 -0.00795 -0.00819 1.85202 A17 1.86051 -0.00003 0.00000 -0.00796 -0.00820 1.85231 A18 2.06500 -0.00198 0.00000 -0.01308 -0.01308 2.05192 A19 2.00331 -0.00032 0.00000 -0.01065 -0.01062 1.99269 A20 1.89822 -0.00005 0.00000 0.00539 0.00523 1.90345 A21 1.89788 -0.00005 0.00000 0.00548 0.00533 1.90321 A22 1.89831 -0.00070 0.00000 -0.00574 -0.00573 1.89258 A23 1.89833 -0.00068 0.00000 -0.00560 -0.00559 1.89274 A24 1.86281 0.00199 0.00000 0.01289 0.01296 1.87577 A25 2.00362 -0.00034 0.00000 -0.01083 -0.01079 1.99282 A26 1.89821 -0.00069 0.00000 -0.00572 -0.00572 1.89249 A27 1.89777 -0.00066 0.00000 -0.00527 -0.00526 1.89250 A28 1.89803 -0.00003 0.00000 0.00542 0.00527 1.90330 A29 1.89784 -0.00002 0.00000 0.00560 0.00545 1.90328 A30 1.86342 0.00194 0.00000 0.01255 0.01262 1.87604 A31 2.00315 -0.00032 0.00000 -0.01058 -0.01054 1.99260 A32 1.89747 -0.00001 0.00000 0.00588 0.00573 1.90320 A33 1.89823 -0.00004 0.00000 0.00541 0.00526 1.90349 A34 1.89838 -0.00069 0.00000 -0.00574 -0.00573 1.89265 A35 1.89863 -0.00071 0.00000 -0.00593 -0.00593 1.89270 A36 1.86303 0.00197 0.00000 0.01271 0.01278 1.87580 D1 -0.70388 -0.00139 0.00000 -0.02123 -0.02125 -0.72513 D2 -2.89699 -0.00049 0.00000 -0.00772 -0.00770 -2.90470 D3 1.34086 -0.00040 0.00000 -0.00513 -0.00510 1.33577 D4 1.24187 0.00046 0.00000 0.00896 0.00888 1.25076 D5 -0.95124 0.00135 0.00000 0.02246 0.02243 -0.92881 D6 -2.99656 0.00144 0.00000 0.02506 0.02503 -2.97153 D7 -2.94880 -0.00090 0.00000 -0.01598 -0.01599 -2.96479 D8 1.14127 -0.00001 0.00000 -0.00247 -0.00245 1.13883 D9 -0.90405 0.00008 0.00000 0.00012 0.00016 -0.90390 D10 2.89742 0.00049 0.00000 0.00742 0.00739 2.90481 D11 0.70411 0.00140 0.00000 0.02111 0.02112 0.72524 D12 -1.34082 0.00040 0.00000 0.00503 0.00500 -1.33582 D13 0.95217 -0.00138 0.00000 -0.02295 -0.02291 0.92926 D14 -1.24114 -0.00047 0.00000 -0.00926 -0.00918 -1.25032 D15 2.99711 -0.00147 0.00000 -0.02534 -0.02531 2.97181 D16 -1.14065 -0.00002 0.00000 0.00207 0.00204 -1.13861 D17 2.94924 0.00089 0.00000 0.01576 0.01577 2.96500 D18 0.90430 -0.00011 0.00000 -0.00032 -0.00036 0.90394 D19 0.70514 0.00138 0.00000 0.02073 0.02075 0.72589 D20 2.89804 0.00050 0.00000 0.00738 0.00736 2.90540 D21 -1.33983 0.00040 0.00000 0.00470 0.00467 -1.33516 D22 -1.24026 -0.00048 0.00000 -0.00960 -0.00952 -1.24978 D23 0.95263 -0.00136 0.00000 -0.02294 -0.02291 0.92973 D24 2.99795 -0.00147 0.00000 -0.02563 -0.02560 2.97235 D25 2.94919 0.00089 0.00000 0.01586 0.01587 2.96506 D26 -1.14109 0.00001 0.00000 0.00251 0.00248 -1.13861 D27 0.90422 -0.00009 0.00000 -0.00018 -0.00021 0.90401 D28 -0.70529 -0.00136 0.00000 -0.02061 -0.02063 -0.72592 D29 -2.89776 -0.00050 0.00000 -0.00753 -0.00750 -2.90526 D30 1.33960 -0.00037 0.00000 -0.00444 -0.00441 1.33519 D31 1.24029 0.00048 0.00000 0.00957 0.00949 1.24979 D32 -0.95217 0.00135 0.00000 0.02265 0.02262 -0.92955 D33 -2.99800 0.00148 0.00000 0.02574 0.02571 -2.97229 D34 -2.94909 -0.00089 0.00000 -0.01590 -0.01591 -2.96500 D35 1.14163 -0.00003 0.00000 -0.00282 -0.00279 1.13884 D36 -0.90420 0.00010 0.00000 0.00027 0.00030 -0.90390 D37 -2.89759 -0.00050 0.00000 -0.00743 -0.00741 -2.90500 D38 -0.70470 -0.00138 0.00000 -0.02070 -0.02072 -0.72542 D39 1.34036 -0.00039 0.00000 -0.00474 -0.00471 1.33564 D40 -0.95210 0.00136 0.00000 0.02281 0.02278 -0.92933 D41 1.24078 0.00048 0.00000 0.00954 0.00947 1.25025 D42 -2.99734 0.00147 0.00000 0.02550 0.02547 -2.97187 D43 1.14117 -0.00002 0.00000 -0.00249 -0.00245 1.13872 D44 -2.94913 -0.00089 0.00000 -0.01575 -0.01576 -2.96489 D45 -0.90407 0.00010 0.00000 0.00021 0.00024 -0.90382 D46 0.70411 0.00139 0.00000 0.02107 0.02109 0.72520 D47 2.89724 0.00049 0.00000 0.00754 0.00752 2.90476 D48 -1.34028 0.00037 0.00000 0.00459 0.00456 -1.33572 D49 -1.24187 -0.00045 0.00000 -0.00893 -0.00885 -1.25072 D50 0.95125 -0.00135 0.00000 -0.02245 -0.02242 0.92884 D51 2.99692 -0.00147 0.00000 -0.02541 -0.02538 2.97154 D52 2.94819 0.00093 0.00000 0.01637 0.01638 2.96457 D53 -1.14187 0.00003 0.00000 0.00284 0.00281 -1.13905 D54 0.90380 -0.00009 0.00000 -0.00011 -0.00015 0.90365 Item Value Threshold Converged? Maximum Force 0.019185 0.000450 NO RMS Force 0.005889 0.000300 NO Maximum Displacement 0.063438 0.001800 NO RMS Displacement 0.017890 0.001200 NO Predicted change in Energy=-6.184525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002729 0.027762 -0.023725 2 1 0 0.012366 0.000106 2.459803 3 1 0 1.588110 -0.025584 2.041254 4 1 0 2.082195 -2.349890 2.697348 5 1 0 1.094448 -1.411360 4.193303 6 1 0 -1.660946 -1.651114 0.750760 7 1 0 -0.830013 -2.410727 -0.428765 8 1 0 -1.547226 -4.017899 1.494181 9 1 0 0.412661 -3.997475 0.991765 10 1 0 -0.966299 -2.562895 3.421542 11 1 0 0.174463 -3.727927 3.430473 12 1 0 1.388984 -1.439852 0.031866 13 7 0 -0.129704 -2.890329 2.918789 14 7 0 -0.748305 -2.078448 0.540145 15 7 0 0.741827 -0.608015 2.062403 16 5 0 -0.516137 -3.385898 1.441913 17 5 0 1.064247 -1.826364 3.056571 18 5 0 0.408038 -0.965195 0.533643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.483728 0.000000 3 H 2.607251 1.630587 0.000000 4 H 4.171855 3.140558 2.465153 0.000000 5 H 4.588921 2.483578 2.606797 2.023454 0.000000 6 H 2.483573 2.906428 3.855397 4.276516 4.415969 7 H 2.606661 3.855586 4.199669 4.272849 5.105467 8 H 4.588778 4.416913 5.105703 4.171637 4.588872 9 H 4.172086 4.277386 4.273058 2.900154 4.171651 10 H 4.416994 2.907181 3.855924 3.140564 2.483611 11 H 5.105691 3.855737 4.199485 2.464934 2.606678 12 H 2.023325 3.140611 2.465248 2.900605 4.171945 13 N 4.146055 2.930097 3.453653 2.287708 2.304406 14 N 2.304333 2.929862 3.453464 3.569164 4.145637 15 N 2.304454 1.029491 1.027554 2.287765 2.304439 16 B 3.750301 3.574975 4.009835 3.066066 3.750058 17 B 3.750259 2.190566 2.132629 1.199724 1.210496 18 B 1.210517 2.190538 2.132682 3.066236 3.750112 6 7 8 9 10 6 H 0.000000 7 H 1.630565 0.000000 8 H 2.483401 2.606745 0.000000 9 H 3.140596 2.465748 2.023362 0.000000 10 H 2.906364 3.855722 2.483794 3.140600 0.000000 11 H 3.855222 4.199726 2.607205 2.465094 1.630557 12 H 3.140622 2.465507 4.172052 2.901043 4.277673 13 N 2.929284 3.453486 2.304406 2.287652 1.029497 14 N 1.029508 1.027556 2.304329 2.287896 2.929959 15 N 2.929467 3.453458 4.146077 3.569742 2.930275 16 B 2.190378 2.132818 1.210496 1.199719 2.190642 17 B 3.574095 4.009647 3.750158 3.066221 2.190616 18 B 2.190507 2.132735 3.750293 3.066696 3.575110 11 12 13 14 15 11 H 0.000000 12 H 4.273275 0.000000 13 N 1.027574 3.569961 0.000000 14 N 3.453444 2.287827 2.588390 0.000000 15 N 3.453602 2.287760 2.588807 2.588423 0.000000 16 B 2.132670 3.066727 1.605018 1.605152 3.111932 17 B 2.132478 3.066543 1.605157 3.111477 1.605210 18 B 4.009847 1.199722 3.111950 1.605149 1.605024 16 17 18 16 B 0.000000 17 B 2.745339 0.000000 18 B 2.745698 2.745431 0.000000 Stoichiometry B3H12N3 Framework group C1[X(B3H12N3)] Deg. of freedom 48 Full point group C1 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 2.378798 -1.166559 -0.328505 2 1 0 1.393401 0.935642 -1.210915 3 1 0 2.012895 1.351764 0.238872 4 1 0 -0.113427 1.670469 1.444758 5 1 0 -0.179347 2.643177 -0.328334 6 1 0 0.113406 -1.673753 -1.211051 7 1 0 0.164178 -2.419106 0.238298 8 1 0 -2.199458 -1.477126 -0.328285 9 1 0 -1.390458 -0.933391 1.444810 10 1 0 -1.507115 0.738894 -1.210980 11 1 0 -2.176961 1.067549 0.238851 12 1 0 1.503954 -0.737350 1.444705 13 7 0 -1.341996 0.657842 -0.198047 14 7 0 0.101142 -1.490906 -0.197985 15 7 0 1.240873 0.833089 -0.197964 16 5 0 -1.316040 -0.883606 0.248437 17 5 0 -0.107322 1.581325 0.248366 18 5 0 1.423363 -0.697796 0.248346 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8487256 3.8476739 2.1708301 Standard basis: LANL2DZ (5D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 198 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.2233588748 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7446. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.01D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 6900549. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -246.158360137 A.U. after 13 cycles Convg = 0.4268D-09 -V/T = 2.0060 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7446. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000260841 0.001654208 -0.001323884 2 1 0.000183152 -0.001982628 -0.000732666 3 1 0.000287080 -0.002334392 -0.000879804 4 1 0.001526997 -0.000428143 0.000415869 5 1 0.000601775 0.000516532 0.001987966 6 1 0.001856522 -0.000337135 0.000962584 7 1 0.002226539 -0.000441434 0.001098892 8 1 -0.001483942 -0.001540310 -0.000132777 9 1 0.000518679 -0.001415016 -0.000627757 10 1 0.001157090 0.000571779 -0.001703475 11 1 0.001403995 0.000615076 -0.001994878 12 1 0.001105640 0.000109547 -0.001183476 13 7 -0.003083779 -0.002418203 0.005450325 14 7 -0.005522541 0.000699113 -0.003732914 15 7 0.000234665 0.006314721 0.002172920 16 5 0.003051995 0.005379550 0.000996596 17 5 -0.003186730 -0.000767923 -0.005351390 18 5 -0.000616296 -0.004195343 0.004577870 ------------------------------------------------------------------- Cartesian Forces: Max 0.006314721 RMS 0.002382320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002062720 RMS 0.000795928 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.08D+00 RLast= 2.22D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00382 0.00382 0.00463 0.01818 0.01819 Eigenvalues --- 0.03279 0.03779 0.03780 0.04397 0.04566 Eigenvalues --- 0.04649 0.04649 0.05540 0.05540 0.05842 Eigenvalues --- 0.05904 0.07181 0.07181 0.07183 0.08110 Eigenvalues --- 0.08112 0.09171 0.09187 0.09188 0.12222 Eigenvalues --- 0.12223 0.12274 0.16392 0.16394 0.21293 Eigenvalues --- 0.22655 0.23289 0.23297 0.23491 0.23515 Eigenvalues --- 0.23526 0.26168 0.26378 0.26381 0.26772 Eigenvalues --- 0.26777 0.26860 0.39145 0.39253 0.39267 Eigenvalues --- 0.39583 0.39590 0.400401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.90770463D-04. Quartic linear search produced a step of 0.15336. Iteration 1 RMS(Cart)= 0.00934197 RMS(Int)= 0.00016361 Iteration 2 RMS(Cart)= 0.00014510 RMS(Int)= 0.00006183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28755 0.00205 0.00955 0.00107 0.01062 2.29817 R2 1.94546 -0.00158 -0.00724 0.00123 -0.00601 1.93944 R3 1.94180 -0.00107 -0.00710 0.00265 -0.00445 1.93735 R4 2.26715 0.00136 0.00786 -0.00065 0.00721 2.27436 R5 2.28751 0.00206 0.00954 0.00110 0.01064 2.29815 R6 1.94549 -0.00159 -0.00722 0.00120 -0.00602 1.93947 R7 1.94180 -0.00107 -0.00713 0.00267 -0.00446 1.93734 R8 2.28751 0.00206 0.00956 0.00110 0.01066 2.29817 R9 2.26714 0.00136 0.00785 -0.00064 0.00721 2.27435 R10 1.94547 -0.00159 -0.00728 0.00124 -0.00604 1.93943 R11 1.94183 -0.00108 -0.00711 0.00262 -0.00448 1.93735 R12 2.26715 0.00136 0.00783 -0.00063 0.00719 2.27434 R13 3.03304 -0.00046 0.00031 -0.00250 -0.00218 3.03086 R14 3.03331 -0.00050 0.00029 -0.00269 -0.00240 3.03091 R15 3.03330 -0.00051 0.00029 -0.00274 -0.00244 3.03085 R16 3.03329 -0.00051 0.00029 -0.00273 -0.00244 3.03085 R17 3.03341 -0.00052 0.00031 -0.00282 -0.00251 3.03090 R18 3.03306 -0.00046 0.00031 -0.00250 -0.00220 3.03086 A1 1.83032 0.00069 0.00435 0.01832 0.02272 1.85304 A2 1.93041 0.00051 0.00040 0.00273 0.00312 1.93353 A3 1.93019 0.00053 0.00044 0.00285 0.00327 1.93347 A4 1.85229 0.00013 -0.00124 -0.00565 -0.00710 1.84519 A5 1.85186 0.00013 -0.00121 -0.00547 -0.00690 1.84497 A6 2.05187 -0.00175 -0.00204 -0.01010 -0.01214 2.03973 A7 1.83034 0.00068 0.00435 0.01828 0.02267 1.85301 A8 1.92985 0.00054 0.00049 0.00311 0.00359 1.93344 A9 1.93004 0.00053 0.00043 0.00303 0.00345 1.93349 A10 1.85234 0.00013 -0.00125 -0.00573 -0.00721 1.84513 A11 1.85223 0.00014 -0.00125 -0.00566 -0.00713 1.84511 A12 2.05217 -0.00178 -0.00206 -0.01036 -0.01243 2.03975 A13 1.83040 0.00068 0.00434 0.01825 0.02263 1.85303 A14 1.93006 0.00054 0.00048 0.00295 0.00342 1.93348 A15 1.93026 0.00052 0.00040 0.00289 0.00328 1.93354 A16 1.85202 0.00013 -0.00126 -0.00557 -0.00705 1.84497 A17 1.85231 0.00013 -0.00126 -0.00569 -0.00716 1.84515 A18 2.05192 -0.00176 -0.00201 -0.01017 -0.01218 2.03974 A19 1.99269 -0.00021 -0.00163 -0.00989 -0.01151 1.98118 A20 1.90345 -0.00035 0.00080 -0.00254 -0.00181 1.90164 A21 1.90321 -0.00035 0.00082 -0.00242 -0.00167 1.90154 A22 1.89258 -0.00028 -0.00088 0.00213 0.00118 1.89376 A23 1.89274 -0.00028 -0.00086 0.00197 0.00104 1.89378 A24 1.87577 0.00160 0.00199 0.01219 0.01424 1.89001 A25 1.99282 -0.00022 -0.00166 -0.00993 -0.01157 1.98126 A26 1.89249 -0.00028 -0.00088 0.00218 0.00124 1.89373 A27 1.89250 -0.00028 -0.00081 0.00213 0.00125 1.89376 A28 1.90330 -0.00034 0.00081 -0.00244 -0.00170 1.90160 A29 1.90328 -0.00034 0.00084 -0.00251 -0.00174 1.90155 A30 1.87604 0.00158 0.00194 0.01199 0.01398 1.89003 A31 1.99260 -0.00021 -0.00162 -0.00980 -0.01140 1.98120 A32 1.90320 -0.00035 0.00088 -0.00242 -0.00161 1.90159 A33 1.90349 -0.00035 0.00081 -0.00252 -0.00179 1.90170 A34 1.89265 -0.00028 -0.00088 0.00200 0.00106 1.89371 A35 1.89270 -0.00029 -0.00091 0.00198 0.00101 1.89371 A36 1.87580 0.00160 0.00196 0.01218 0.01420 1.89000 D1 -0.72513 -0.00075 -0.00326 -0.00105 -0.00431 -0.72944 D2 -2.90470 -0.00008 -0.00118 0.01147 0.01032 -2.89437 D3 1.33577 -0.00046 -0.00078 0.00151 0.00073 1.33650 D4 1.25076 0.00036 0.00136 0.01867 0.01998 1.27073 D5 -0.92881 0.00103 0.00344 0.03119 0.03461 -0.89420 D6 -2.97153 0.00066 0.00384 0.02123 0.02502 -2.94652 D7 -2.96479 -0.00045 -0.00245 0.00123 -0.00121 -2.96600 D8 1.13883 0.00023 -0.00038 0.01376 0.01342 1.15225 D9 -0.90390 -0.00015 0.00002 0.00380 0.00383 -0.90007 D10 2.90481 0.00008 0.00113 -0.01158 -0.01048 2.89434 D11 0.72524 0.00075 0.00324 0.00088 0.00413 0.72936 D12 -1.33582 0.00045 0.00077 -0.00152 -0.00075 -1.33657 D13 0.92926 -0.00105 -0.00351 -0.03145 -0.03494 0.89432 D14 -1.25032 -0.00037 -0.00141 -0.01898 -0.02034 -1.27066 D15 2.97181 -0.00067 -0.00388 -0.02138 -0.02521 2.94660 D16 -1.13861 -0.00024 0.00031 -0.01392 -0.01364 -1.15225 D17 2.96500 0.00044 0.00242 -0.00145 0.00096 2.96596 D18 0.90394 0.00014 -0.00005 -0.00386 -0.00392 0.90003 D19 0.72589 0.00075 0.00318 0.00054 0.00372 0.72961 D20 2.90540 0.00007 0.00113 -0.01201 -0.01091 2.89449 D21 -1.33516 0.00045 0.00072 -0.00195 -0.00123 -1.33639 D22 -1.24978 -0.00038 -0.00146 -0.01927 -0.02067 -1.27045 D23 0.92973 -0.00105 -0.00351 -0.03181 -0.03530 0.89443 D24 2.97235 -0.00067 -0.00393 -0.02175 -0.02562 2.94673 D25 2.96506 0.00044 0.00243 -0.00135 0.00108 2.96614 D26 -1.13861 -0.00024 0.00038 -0.01389 -0.01355 -1.15217 D27 0.90401 0.00014 -0.00003 -0.00383 -0.00387 0.90013 D28 -0.72592 -0.00074 -0.00316 -0.00064 -0.00381 -0.72973 D29 -2.90526 -0.00008 -0.00115 0.01176 0.01064 -2.89462 D30 1.33519 -0.00045 -0.00068 0.00186 0.00118 1.33637 D31 1.24979 0.00038 0.00146 0.01916 0.02056 1.27035 D32 -0.92955 0.00104 0.00347 0.03157 0.03501 -0.89454 D33 -2.97229 0.00067 0.00394 0.02167 0.02555 -2.94674 D34 -2.96500 -0.00044 -0.00244 0.00120 -0.00123 -2.96623 D35 1.13884 0.00022 -0.00043 0.01361 0.01322 1.15207 D36 -0.90390 -0.00015 0.00005 0.00371 0.00376 -0.90013 D37 -2.90500 -0.00008 -0.00114 0.01177 0.01066 -2.89433 D38 -0.72542 -0.00075 -0.00318 -0.00077 -0.00395 -0.72938 D39 1.33564 -0.00045 -0.00072 0.00167 0.00095 1.33659 D40 -0.92933 0.00105 0.00349 0.03154 0.03501 -0.89431 D41 1.25025 0.00037 0.00145 0.01900 0.02040 1.27065 D42 -2.97187 0.00067 0.00391 0.02145 0.02530 -2.94657 D43 1.13872 0.00023 -0.00038 0.01384 0.01350 1.15222 D44 -2.96489 -0.00044 -0.00242 0.00129 -0.00111 -2.96600 D45 -0.90382 -0.00014 0.00004 0.00374 0.00379 -0.90004 D46 0.72520 0.00075 0.00323 0.00107 0.00430 0.72950 D47 2.90476 0.00008 0.00115 -0.01142 -0.01030 2.89446 D48 -1.33572 0.00045 0.00070 -0.00151 -0.00081 -1.33653 D49 -1.25072 -0.00036 -0.00136 -0.01862 -0.01992 -1.27064 D50 0.92884 -0.00103 -0.00344 -0.03111 -0.03452 0.89432 D51 2.97154 -0.00066 -0.00389 -0.02119 -0.02503 2.94651 D52 2.96457 0.00045 0.00251 -0.00097 0.00153 2.96611 D53 -1.13905 -0.00022 0.00043 -0.01346 -0.01307 -1.15212 D54 0.90365 0.00016 -0.00002 -0.00354 -0.00358 0.90008 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.039767 0.001800 NO RMS Displacement 0.009337 0.001200 NO Predicted change in Energy=-3.690100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004550 0.030131 -0.024030 2 1 0 0.018078 0.011402 2.462271 3 1 0 1.600089 -0.042242 2.032417 4 1 0 2.078673 -2.348230 2.697808 5 1 0 1.093288 -1.409895 4.195840 6 1 0 -1.668300 -1.652408 0.739607 7 1 0 -0.808969 -2.418745 -0.428581 8 1 0 -1.550242 -4.018195 1.494982 9 1 0 0.410092 -3.994501 0.993084 10 1 0 -0.967900 -2.571146 3.431234 11 1 0 0.191746 -3.731065 3.416494 12 1 0 1.385651 -1.439340 0.034436 13 7 0 -0.134533 -2.892262 2.925587 14 7 0 -0.756191 -2.076824 0.536474 15 7 0 0.740585 -0.600086 2.065562 16 5 0 -0.518315 -3.376580 1.445546 17 5 0 1.055140 -1.824141 3.053077 18 5 0 0.401640 -0.966976 0.541464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.486475 0.000000 3 H 2.609421 1.640247 0.000000 4 H 4.171908 3.141559 2.447318 0.000000 5 H 4.591974 2.486247 2.609162 2.023748 0.000000 6 H 2.486392 2.929113 3.866052 4.284685 4.430658 7 H 2.609166 3.866089 4.184236 4.256496 5.101140 8 H 4.591896 4.430906 5.101139 4.171882 4.591962 9 H 4.171824 4.284793 4.256366 2.898354 4.171881 10 H 4.430975 2.929266 3.866085 3.141531 2.486287 11 H 5.101209 3.866104 4.184079 2.447292 2.609212 12 H 2.023715 3.141543 2.447405 2.898260 4.171766 13 N 4.154217 2.944353 3.453879 2.290444 2.306187 14 N 2.306163 2.944296 3.453900 3.575120 4.154074 15 N 2.306251 1.026310 1.025200 2.290463 2.306139 16 B 3.745569 3.577690 3.993727 3.061047 3.745562 17 B 3.745644 2.189467 2.124589 1.203539 1.216126 18 B 1.216139 2.189485 2.124701 3.061066 3.745534 6 7 8 9 10 6 H 0.000000 7 H 1.640240 0.000000 8 H 2.486258 2.609180 0.000000 9 H 3.141555 2.447498 2.023704 0.000000 10 H 2.929078 3.866091 2.486392 3.141557 0.000000 11 H 3.866046 4.184282 2.609440 2.447446 1.640247 12 H 3.141542 2.447443 4.171710 2.898201 4.284674 13 N 2.944179 3.453914 2.306207 2.290441 1.026302 14 N 1.026322 1.025195 2.306117 2.290457 2.944285 15 N 2.944192 3.453894 4.154145 3.575121 2.944327 16 B 2.189426 2.124683 1.216137 1.203532 2.189477 17 B 3.577535 3.993795 3.745604 3.061066 2.189455 18 B 2.189459 2.124663 3.745528 3.061036 3.577678 11 12 13 14 15 11 H 0.000000 12 H 4.256258 0.000000 13 N 1.025202 3.575010 0.000000 14 N 3.453928 2.290396 2.599858 0.000000 15 N 3.453878 2.290400 2.599913 2.599847 0.000000 16 B 2.124732 3.060918 1.603863 1.603858 3.110976 17 B 2.124590 3.060964 1.603889 3.110958 1.603883 18 B 3.993751 1.203529 3.110989 1.603858 1.603860 16 17 18 16 B 0.000000 17 B 2.733127 0.000000 18 B 2.733107 2.733129 0.000000 Stoichiometry B3H12N3 Framework group C1[X(B3H12N3)] Deg. of freedom 48 Full point group C1 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 -2.063830 -1.664205 -0.326844 2 1 0 0.261160 -1.670930 -1.208283 3 1 0 0.373132 -2.386733 0.263281 4 1 0 1.561021 -0.602846 1.444819 5 1 0 2.473069 -0.955138 -0.327077 6 1 0 -1.577463 0.609238 -1.208347 7 1 0 -2.253568 0.870303 0.263085 8 1 0 -0.409507 2.619336 -0.326949 9 1 0 -0.258418 1.653278 1.444852 10 1 0 1.316467 1.061637 -1.208275 11 1 0 1.880535 1.516375 0.263272 12 1 0 -1.302485 -1.050330 1.444859 13 7 0 1.168439 0.942287 -0.199742 14 7 0 -1.400225 0.540760 -0.199768 15 7 0 0.231779 -1.483041 -0.199746 16 5 0 -0.243691 1.559032 0.245106 17 5 0 1.472012 -0.568490 0.245068 18 5 0 -1.228333 -0.990548 0.245105 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8470726 3.8470447 2.1699518 Standard basis: LANL2DZ (5D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 198 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.2047150608 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7446. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.01D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 6900549. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -246.158780863 A.U. after 14 cycles Convg = 0.5017D-09 -V/T = 2.0060 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7446. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000267446 -0.000058482 -0.000195235 2 1 0.000034358 0.000195681 0.000054529 3 1 0.000303318 0.000007373 -0.000086972 4 1 -0.000060058 0.000172304 0.000383218 5 1 0.000317464 -0.000127183 -0.000007790 6 1 -0.000152243 0.000002099 -0.000144224 7 1 0.000156846 -0.000149979 -0.000235840 8 1 0.000197187 -0.000244540 -0.000127956 9 1 -0.000385265 -0.000149473 0.000051661 10 1 -0.000081806 -0.000097450 0.000171907 11 1 0.000209059 -0.000233994 0.000002953 12 1 -0.000198604 0.000341776 -0.000140211 13 7 -0.000113503 -0.000012159 0.000221058 14 7 -0.000238131 0.000060259 -0.000075903 15 7 -0.000046851 0.000230353 0.000097508 16 5 0.000649107 0.001155265 0.000222088 17 5 -0.000709073 -0.000163310 -0.001173080 18 5 -0.000149249 -0.000928540 0.000982289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173080 RMS 0.000361596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000562883 RMS 0.000189976 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.14D+00 RLast= 1.40D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00381 0.00381 0.00445 0.01832 0.01832 Eigenvalues --- 0.03267 0.03798 0.03798 0.04024 0.04555 Eigenvalues --- 0.04680 0.04681 0.05485 0.05485 0.05812 Eigenvalues --- 0.05938 0.07327 0.07327 0.07328 0.08113 Eigenvalues --- 0.08113 0.09014 0.09041 0.09042 0.12204 Eigenvalues --- 0.12204 0.12235 0.16420 0.16420 0.19961 Eigenvalues --- 0.22661 0.23291 0.23299 0.23450 0.23515 Eigenvalues --- 0.23525 0.26378 0.26381 0.26463 0.26772 Eigenvalues --- 0.26777 0.27827 0.39251 0.39267 0.39303 Eigenvalues --- 0.39583 0.39590 0.414171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.22448473D-05. Quartic linear search produced a step of 0.17491. Iteration 1 RMS(Cart)= 0.00488545 RMS(Int)= 0.00002618 Iteration 2 RMS(Cart)= 0.00002566 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29817 -0.00005 0.00186 -0.00096 0.00090 2.29907 R2 1.93944 0.00011 -0.00105 0.00063 -0.00042 1.93902 R3 1.93735 0.00026 -0.00078 0.00086 0.00008 1.93743 R4 2.27436 -0.00024 0.00126 -0.00145 -0.00019 2.27417 R5 2.29815 -0.00004 0.00186 -0.00093 0.00093 2.29907 R6 1.93947 0.00011 -0.00105 0.00061 -0.00044 1.93903 R7 1.93734 0.00026 -0.00078 0.00087 0.00009 1.93743 R8 2.29817 -0.00004 0.00186 -0.00095 0.00092 2.29908 R9 2.27435 -0.00024 0.00126 -0.00145 -0.00019 2.27416 R10 1.93943 0.00012 -0.00106 0.00065 -0.00040 1.93903 R11 1.93735 0.00026 -0.00078 0.00086 0.00008 1.93743 R12 2.27434 -0.00024 0.00126 -0.00144 -0.00018 2.27416 R13 3.03086 -0.00019 -0.00038 -0.00063 -0.00101 3.02985 R14 3.03091 -0.00022 -0.00042 -0.00075 -0.00117 3.02974 R15 3.03085 -0.00021 -0.00043 -0.00066 -0.00109 3.02976 R16 3.03085 -0.00022 -0.00043 -0.00072 -0.00115 3.02971 R17 3.03090 -0.00021 -0.00044 -0.00069 -0.00113 3.02977 R18 3.03086 -0.00020 -0.00038 -0.00066 -0.00105 3.02981 A1 1.85304 -0.00007 0.00397 -0.00244 0.00154 1.85458 A2 1.93353 0.00023 0.00055 0.00214 0.00269 1.93622 A3 1.93347 0.00024 0.00057 0.00221 0.00278 1.93624 A4 1.84519 0.00008 -0.00124 -0.00090 -0.00218 1.84300 A5 1.84497 0.00010 -0.00121 -0.00067 -0.00192 1.84304 A6 2.03973 -0.00056 -0.00212 -0.00093 -0.00306 2.03668 A7 1.85301 -0.00007 0.00397 -0.00242 0.00156 1.85457 A8 1.93344 0.00024 0.00063 0.00222 0.00285 1.93629 A9 1.93349 0.00023 0.00060 0.00220 0.00280 1.93629 A10 1.84513 0.00010 -0.00126 -0.00078 -0.00209 1.84304 A11 1.84511 0.00009 -0.00125 -0.00085 -0.00215 1.84296 A12 2.03975 -0.00056 -0.00217 -0.00096 -0.00313 2.03661 A13 1.85303 -0.00007 0.00396 -0.00240 0.00157 1.85460 A14 1.93348 0.00023 0.00060 0.00213 0.00272 1.93620 A15 1.93354 0.00023 0.00057 0.00215 0.00272 1.93626 A16 1.84497 0.00009 -0.00123 -0.00073 -0.00200 1.84297 A17 1.84515 0.00009 -0.00125 -0.00078 -0.00207 1.84308 A18 2.03974 -0.00056 -0.00213 -0.00095 -0.00308 2.03667 A19 1.98118 -0.00013 -0.00201 -0.00369 -0.00570 1.97549 A20 1.90164 -0.00007 -0.00032 0.00098 0.00064 1.90229 A21 1.90154 -0.00007 -0.00029 0.00096 0.00065 1.90219 A22 1.89376 -0.00011 0.00021 -0.00052 -0.00033 1.89342 A23 1.89378 -0.00011 0.00018 -0.00052 -0.00036 1.89342 A24 1.89001 0.00053 0.00249 0.00309 0.00559 1.89560 A25 1.98126 -0.00013 -0.00202 -0.00375 -0.00577 1.97548 A26 1.89373 -0.00011 0.00022 -0.00043 -0.00023 1.89350 A27 1.89376 -0.00011 0.00022 -0.00045 -0.00025 1.89351 A28 1.90160 -0.00007 -0.00030 0.00085 0.00054 1.90214 A29 1.90155 -0.00006 -0.00030 0.00103 0.00071 1.90225 A30 1.89003 0.00053 0.00245 0.00306 0.00551 1.89553 A31 1.98120 -0.00013 -0.00199 -0.00371 -0.00570 1.97550 A32 1.90159 -0.00006 -0.00028 0.00101 0.00071 1.90230 A33 1.90170 -0.00008 -0.00031 0.00080 0.00047 1.90217 A34 1.89371 -0.00011 0.00018 -0.00042 -0.00025 1.89345 A35 1.89371 -0.00011 0.00018 -0.00045 -0.00029 1.89342 A36 1.89000 0.00053 0.00248 0.00307 0.00556 1.89556 D1 -0.72944 -0.00014 -0.00075 0.00436 0.00361 -0.72583 D2 -2.89437 0.00014 0.00181 0.00862 0.01043 -2.88394 D3 1.33650 0.00004 0.00013 0.00782 0.00795 1.34445 D4 1.27073 -0.00006 0.00349 0.00204 0.00552 1.27625 D5 -0.89420 0.00021 0.00605 0.00630 0.01235 -0.88185 D6 -2.94652 0.00011 0.00438 0.00550 0.00986 -2.93665 D7 -2.96600 -0.00020 -0.00021 0.00001 -0.00020 -2.96620 D8 1.15225 0.00008 0.00235 0.00427 0.00663 1.15888 D9 -0.90007 -0.00002 0.00067 0.00347 0.00415 -0.89592 D10 2.89434 -0.00014 -0.00183 -0.00866 -0.01050 2.88384 D11 0.72936 0.00014 0.00072 -0.00430 -0.00358 0.72578 D12 -1.33657 -0.00004 -0.00013 -0.00775 -0.00788 -1.34445 D13 0.89432 -0.00022 -0.00611 -0.00650 -0.01260 0.88172 D14 -1.27066 0.00006 -0.00356 -0.00214 -0.00568 -1.27634 D15 2.94660 -0.00013 -0.00441 -0.00559 -0.00998 2.93661 D16 -1.15225 -0.00008 -0.00239 -0.00435 -0.00674 -1.15899 D17 2.96596 0.00020 0.00017 0.00001 0.00018 2.96614 D18 0.90003 0.00002 -0.00069 -0.00344 -0.00412 0.89590 D19 0.72961 0.00014 0.00065 -0.00440 -0.00375 0.72586 D20 2.89449 -0.00014 -0.00191 -0.00867 -0.01059 2.88391 D21 -1.33639 -0.00004 -0.00021 -0.00787 -0.00809 -1.34448 D22 -1.27045 0.00006 -0.00362 -0.00221 -0.00581 -1.27627 D23 0.89443 -0.00022 -0.00617 -0.00648 -0.01265 0.88178 D24 2.94673 -0.00012 -0.00448 -0.00568 -0.01015 2.93658 D25 2.96614 0.00020 0.00019 -0.00002 0.00017 2.96630 D26 -1.15217 -0.00008 -0.00237 -0.00429 -0.00667 -1.15884 D27 0.90013 0.00002 -0.00068 -0.00349 -0.00417 0.89596 D28 -0.72973 -0.00013 -0.00067 0.00455 0.00389 -0.72584 D29 -2.89462 0.00014 0.00186 0.00876 0.01063 -2.88399 D30 1.33637 0.00004 0.00021 0.00783 0.00804 1.34441 D31 1.27035 -0.00005 0.00360 0.00232 0.00590 1.27625 D32 -0.89454 0.00021 0.00612 0.00652 0.01264 -0.88190 D33 -2.94674 0.00012 0.00447 0.00559 0.01005 -2.93669 D34 -2.96623 -0.00019 -0.00021 0.00017 -0.00005 -2.96628 D35 1.15207 0.00008 0.00231 0.00437 0.00669 1.15876 D36 -0.90013 -0.00002 0.00066 0.00344 0.00410 -0.89603 D37 -2.89433 0.00014 0.00187 0.00853 0.01040 -2.88393 D38 -0.72938 -0.00014 -0.00069 0.00427 0.00357 -0.72580 D39 1.33659 0.00004 0.00017 0.00760 0.00777 1.34436 D40 -0.89431 0.00022 0.00612 0.00635 0.01247 -0.88184 D41 1.27065 -0.00006 0.00357 0.00209 0.00564 1.27629 D42 -2.94657 0.00012 0.00442 0.00542 0.00984 -2.93673 D43 1.15222 0.00008 0.00236 0.00430 0.00667 1.15890 D44 -2.96600 -0.00020 -0.00019 0.00004 -0.00015 -2.96616 D45 -0.90004 -0.00002 0.00066 0.00338 0.00404 -0.89599 D46 0.72950 0.00014 0.00075 -0.00418 -0.00343 0.72607 D47 2.89446 -0.00014 -0.00180 -0.00853 -0.01034 2.88412 D48 -1.33653 -0.00004 -0.00014 -0.00759 -0.00773 -1.34425 D49 -1.27064 0.00006 -0.00348 -0.00199 -0.00546 -1.27610 D50 0.89432 -0.00021 -0.00604 -0.00634 -0.01237 0.88195 D51 2.94651 -0.00012 -0.00438 -0.00539 -0.00976 2.93676 D52 2.96611 0.00020 0.00027 0.00003 0.00030 2.96640 D53 -1.15212 -0.00008 -0.00229 -0.00432 -0.00661 -1.15873 D54 0.90008 0.00002 -0.00063 -0.00337 -0.00400 0.89608 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.019332 0.001800 NO RMS Displacement 0.004879 0.001200 NO Predicted change in Energy=-2.578385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004547 0.030421 -0.024096 2 1 0 0.024428 0.020442 2.463718 3 1 0 1.605422 -0.047785 2.029065 4 1 0 2.075971 -2.346362 2.699880 5 1 0 1.093376 -1.409879 4.196169 6 1 0 -1.673166 -1.654324 0.729377 7 1 0 -0.801111 -2.422096 -0.429545 8 1 0 -1.550527 -4.018358 1.495058 9 1 0 0.406523 -3.993320 0.994364 10 1 0 -0.967960 -2.579162 3.439199 11 1 0 0.198505 -3.733145 3.411772 12 1 0 1.382547 -1.437175 0.035299 13 7 0 -0.135666 -2.893324 2.927880 14 7 0 -0.758461 -2.076591 0.534783 15 7 0 0.740797 -0.597469 2.066406 16 5 0 -0.520145 -3.373233 1.447162 17 5 0 1.051359 -1.822860 3.052560 18 5 0 0.398638 -0.966884 0.544220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.488002 0.000000 3 H 2.610284 1.641073 0.000000 4 H 4.171055 3.141077 2.440260 0.000000 5 H 4.592443 2.487942 2.610332 2.020241 0.000000 6 H 2.488046 2.948661 3.875473 4.291599 4.442088 7 H 2.610314 3.875367 4.180133 4.251663 5.100087 8 H 4.592439 4.441924 5.100062 4.171169 4.592427 9 H 4.170938 4.291303 4.251495 2.899708 4.171029 10 H 4.442128 2.948617 3.875390 3.141067 2.487837 11 H 5.100082 3.875374 4.180092 2.440253 2.610294 12 H 2.020246 3.141075 2.440324 2.899561 4.170996 13 N 4.156878 2.954845 3.454902 2.289648 2.306449 14 N 2.306563 2.954869 3.454978 3.576930 4.156868 15 N 2.306509 1.026087 1.025243 2.289674 2.306558 16 B 3.743701 3.584267 3.989392 3.059997 3.743694 17 B 3.743714 2.190681 2.122597 1.203440 1.216618 18 B 1.216617 2.190734 2.122695 3.059948 3.743746 6 7 8 9 10 6 H 0.000000 7 H 1.641053 0.000000 8 H 2.487964 2.610321 0.000000 9 H 3.141055 2.440214 2.020240 0.000000 10 H 2.948860 3.875525 2.488042 3.141061 0.000000 11 H 3.875550 4.180167 2.610412 2.440250 1.641057 12 H 3.141063 2.440187 4.170891 2.899363 4.291335 13 N 2.955070 3.455022 2.306624 2.289639 1.026088 14 N 1.026090 1.025242 2.306503 2.289597 2.955013 15 N 2.954963 3.454926 4.156812 3.576704 2.954914 16 B 2.190735 2.122648 1.216622 1.203432 2.190730 17 B 3.584497 3.989459 3.743773 3.059882 2.190692 18 B 2.190714 2.122559 3.743639 3.059740 3.584402 11 12 13 14 15 11 H 0.000000 12 H 4.251353 0.000000 13 N 1.025242 3.576642 0.000000 14 N 3.454999 2.289597 2.604196 0.000000 15 N 3.454931 2.289617 2.604088 2.604121 0.000000 16 B 2.122660 3.059724 1.603329 1.603281 3.110997 17 B 2.122636 3.059788 1.603268 3.111114 1.603287 18 B 3.989374 1.203434 3.111027 1.603252 1.603306 16 17 18 16 B 0.000000 17 B 2.729576 0.000000 18 B 2.729465 2.729562 0.000000 Stoichiometry B3H12N3 Framework group C1[X(B3H12N3)] Deg. of freedom 48 Full point group C1 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 -1.672669 -2.057295 -0.325572 2 1 0 0.606905 -1.590457 -1.206344 3 1 0 0.860448 -2.254799 0.272672 4 1 0 1.653074 -0.265216 1.442359 5 1 0 2.617964 -0.419918 -0.325811 6 1 0 -1.681034 0.269633 -1.206317 7 1 0 -2.382954 0.382218 0.272767 8 1 0 -0.945348 2.477184 -0.325720 9 1 0 -0.596868 1.564011 1.442343 10 1 0 1.074066 1.320917 -1.206270 11 1 0 1.522526 1.872527 0.272810 12 1 0 -1.056027 -1.298764 1.442415 13 7 0 0.948540 1.166530 -0.199659 14 7 0 -1.484549 0.238135 -0.199707 15 7 0 0.536002 -1.404673 -0.199710 16 5 0 -0.561851 1.472322 0.242920 17 5 0 1.556038 -0.249633 0.242939 18 5 0 -0.994193 -1.222685 0.242981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8461607 3.8458670 2.1681972 Standard basis: LANL2DZ (5D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 198 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.1710768480 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7446. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 6900549. SCF Done: E(RB+HF-LYP) = -246.158809541 A.U. after 11 cycles Convg = 0.1767D-09 -V/T = 2.0060 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7446. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000134845 -0.000161394 0.000014156 2 1 -0.000034577 0.000145542 0.000059129 3 1 0.000124439 0.000110322 -0.000002333 4 1 -0.000069978 0.000064452 0.000104905 5 1 0.000095826 -0.000090877 -0.000164750 6 1 -0.000138980 0.000037985 -0.000044649 7 1 -0.000030621 -0.000052154 -0.000155874 8 1 0.000208150 0.000016800 -0.000040846 9 1 -0.000137865 -0.000015220 0.000027580 10 1 -0.000099676 -0.000022480 0.000118819 11 1 0.000035950 -0.000134236 0.000093898 12 1 -0.000093295 0.000106843 -0.000008633 13 7 0.000116941 0.000128758 -0.000349074 14 7 0.000289167 -0.000017957 0.000230769 15 7 -0.000040869 -0.000370547 -0.000101669 16 5 -0.000049532 0.000205800 0.000081108 17 5 -0.000203115 0.000050852 -0.000065077 18 5 -0.000106807 -0.000002487 0.000202537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370547 RMS 0.000132076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186808 RMS 0.000066808 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.11D+00 RLast= 5.93D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00380 0.00380 0.00422 0.01830 0.01831 Eigenvalues --- 0.03143 0.03785 0.03785 0.03866 0.04667 Eigenvalues --- 0.04685 0.04686 0.05464 0.05464 0.05657 Eigenvalues --- 0.05963 0.07387 0.07387 0.07390 0.08124 Eigenvalues --- 0.08124 0.08989 0.09021 0.09021 0.12214 Eigenvalues --- 0.12215 0.12242 0.16446 0.16447 0.20034 Eigenvalues --- 0.22669 0.23291 0.23299 0.23498 0.23518 Eigenvalues --- 0.23641 0.26378 0.26381 0.26463 0.26772 Eigenvalues --- 0.26778 0.26862 0.39209 0.39254 0.39267 Eigenvalues --- 0.39583 0.39590 0.399491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.24952766D-06. Quartic linear search produced a step of 0.24202. Iteration 1 RMS(Cart)= 0.00154984 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29907 -0.00018 0.00022 -0.00082 -0.00060 2.29847 R2 1.93902 0.00013 -0.00010 0.00036 0.00026 1.93929 R3 1.93743 0.00016 0.00002 0.00036 0.00038 1.93781 R4 2.27417 -0.00012 -0.00005 -0.00034 -0.00039 2.27379 R5 2.29907 -0.00018 0.00022 -0.00082 -0.00059 2.29848 R6 1.93903 0.00013 -0.00011 0.00036 0.00025 1.93928 R7 1.93743 0.00017 0.00002 0.00037 0.00039 1.93781 R8 2.29908 -0.00019 0.00022 -0.00083 -0.00061 2.29847 R9 2.27416 -0.00011 -0.00005 -0.00030 -0.00034 2.27381 R10 1.93903 0.00013 -0.00010 0.00036 0.00026 1.93928 R11 1.93743 0.00017 0.00002 0.00037 0.00039 1.93781 R12 2.27416 -0.00011 -0.00004 -0.00032 -0.00037 2.27379 R13 3.02985 -0.00017 -0.00024 -0.00070 -0.00094 3.02891 R14 3.02974 -0.00012 -0.00028 -0.00039 -0.00067 3.02906 R15 3.02976 -0.00014 -0.00026 -0.00055 -0.00081 3.02895 R16 3.02971 -0.00012 -0.00028 -0.00043 -0.00070 3.02901 R17 3.02977 -0.00015 -0.00027 -0.00056 -0.00083 3.02894 R18 3.02981 -0.00016 -0.00025 -0.00065 -0.00091 3.02890 A1 1.85458 -0.00003 0.00037 -0.00072 -0.00035 1.85423 A2 1.93622 0.00003 0.00065 0.00005 0.00070 1.93692 A3 1.93624 0.00002 0.00067 -0.00002 0.00065 1.93689 A4 1.84300 0.00001 -0.00053 0.00001 -0.00053 1.84248 A5 1.84304 0.00001 -0.00046 -0.00012 -0.00059 1.84245 A6 2.03668 -0.00005 -0.00074 0.00066 -0.00008 2.03660 A7 1.85457 -0.00003 0.00038 -0.00068 -0.00030 1.85427 A8 1.93629 0.00003 0.00069 -0.00007 0.00062 1.93690 A9 1.93629 0.00002 0.00068 -0.00003 0.00064 1.93694 A10 1.84304 0.00000 -0.00051 -0.00011 -0.00062 1.84242 A11 1.84296 0.00002 -0.00052 0.00007 -0.00045 1.84251 A12 2.03661 -0.00004 -0.00076 0.00069 -0.00007 2.03654 A13 1.85460 -0.00004 0.00038 -0.00076 -0.00037 1.85423 A14 1.93620 0.00003 0.00066 0.00011 0.00077 1.93697 A15 1.93626 0.00003 0.00066 0.00005 0.00071 1.93697 A16 1.84297 0.00002 -0.00049 0.00004 -0.00045 1.84252 A17 1.84308 0.00000 -0.00050 -0.00016 -0.00066 1.84242 A18 2.03667 -0.00006 -0.00075 0.00056 -0.00019 2.03648 A19 1.97549 -0.00005 -0.00138 -0.00047 -0.00185 1.97364 A20 1.90229 0.00000 0.00016 0.00008 0.00023 1.90252 A21 1.90219 0.00002 0.00016 0.00034 0.00050 1.90268 A22 1.89342 0.00000 -0.00008 0.00008 0.00000 1.89343 A23 1.89342 -0.00001 -0.00009 0.00010 0.00002 1.89344 A24 1.89560 0.00004 0.00135 -0.00014 0.00121 1.89681 A25 1.97548 -0.00005 -0.00140 -0.00043 -0.00183 1.97366 A26 1.89350 -0.00001 -0.00006 -0.00009 -0.00014 1.89335 A27 1.89351 -0.00001 -0.00006 -0.00012 -0.00018 1.89332 A28 1.90214 0.00002 0.00013 0.00045 0.00057 1.90271 A29 1.90225 0.00000 0.00017 0.00016 0.00033 1.90258 A30 1.89553 0.00006 0.00133 0.00004 0.00137 1.89690 A31 1.97550 -0.00005 -0.00138 -0.00046 -0.00183 1.97367 A32 1.90230 0.00000 0.00017 0.00013 0.00029 1.90259 A33 1.90217 0.00002 0.00011 0.00039 0.00050 1.90267 A34 1.89345 -0.00001 -0.00006 -0.00003 -0.00009 1.89336 A35 1.89342 -0.00001 -0.00007 0.00002 -0.00005 1.89337 A36 1.89556 0.00005 0.00135 -0.00004 0.00130 1.89687 D1 -0.72583 -0.00002 0.00087 0.00116 0.00203 -0.72381 D2 -2.88394 0.00004 0.00252 0.00163 0.00415 -2.87979 D3 1.34445 0.00003 0.00192 0.00153 0.00346 1.34791 D4 1.27625 -0.00004 0.00134 0.00033 0.00167 1.27792 D5 -0.88185 0.00003 0.00299 0.00080 0.00379 -0.87806 D6 -2.93665 0.00001 0.00239 0.00071 0.00310 -2.93355 D7 -2.96620 -0.00004 -0.00005 0.00056 0.00051 -2.96569 D8 1.15888 0.00002 0.00160 0.00103 0.00263 1.16151 D9 -0.89592 0.00001 0.00100 0.00094 0.00194 -0.89398 D10 2.88384 -0.00004 -0.00254 -0.00138 -0.00393 2.87991 D11 0.72578 0.00001 -0.00087 -0.00108 -0.00195 0.72384 D12 -1.34445 -0.00003 -0.00191 -0.00155 -0.00346 -1.34791 D13 0.88172 -0.00002 -0.00305 -0.00046 -0.00351 0.87821 D14 -1.27634 0.00004 -0.00137 -0.00015 -0.00153 -1.27786 D15 2.93661 -0.00001 -0.00242 -0.00062 -0.00304 2.93357 D16 -1.15899 -0.00001 -0.00163 -0.00075 -0.00238 -1.16138 D17 2.96614 0.00004 0.00004 -0.00045 -0.00040 2.96574 D18 0.89590 0.00000 -0.00100 -0.00092 -0.00192 0.89399 D19 0.72586 0.00001 -0.00091 -0.00112 -0.00202 0.72384 D20 2.88391 -0.00004 -0.00256 -0.00141 -0.00397 2.87993 D21 -1.34448 -0.00003 -0.00196 -0.00133 -0.00329 -1.34777 D22 -1.27627 0.00003 -0.00141 -0.00022 -0.00163 -1.27789 D23 0.88178 -0.00002 -0.00306 -0.00052 -0.00358 0.87820 D24 2.93658 -0.00001 -0.00246 -0.00044 -0.00289 2.93368 D25 2.96630 0.00004 0.00004 -0.00062 -0.00058 2.96572 D26 -1.15884 -0.00002 -0.00161 -0.00092 -0.00253 -1.16137 D27 0.89596 0.00000 -0.00101 -0.00084 -0.00185 0.89411 D28 -0.72584 -0.00003 0.00094 0.00075 0.00169 -0.72415 D29 -2.88399 0.00004 0.00257 0.00125 0.00383 -2.88016 D30 1.34441 0.00002 0.00195 0.00127 0.00322 1.34763 D31 1.27625 -0.00004 0.00143 -0.00002 0.00140 1.27765 D32 -0.88190 0.00003 0.00306 0.00048 0.00354 -0.87837 D33 -2.93669 0.00001 0.00243 0.00050 0.00293 -2.93376 D34 -2.96628 -0.00005 -0.00001 0.00028 0.00027 -2.96601 D35 1.15876 0.00002 0.00162 0.00078 0.00240 1.16116 D36 -0.89603 0.00000 0.00099 0.00080 0.00179 -0.89424 D37 -2.88393 0.00004 0.00252 0.00151 0.00403 -2.87991 D38 -0.72580 -0.00002 0.00087 0.00100 0.00187 -0.72393 D39 1.34436 0.00003 0.00188 0.00165 0.00354 1.34790 D40 -0.88184 0.00003 0.00302 0.00069 0.00371 -0.87813 D41 1.27629 -0.00004 0.00137 0.00019 0.00155 1.27784 D42 -2.93673 0.00002 0.00238 0.00084 0.00322 -2.93351 D43 1.15890 0.00002 0.00162 0.00084 0.00245 1.16135 D44 -2.96616 -0.00005 -0.00004 0.00033 0.00029 -2.96586 D45 -0.89599 0.00001 0.00098 0.00098 0.00196 -0.89403 D46 0.72607 0.00001 -0.00083 -0.00130 -0.00213 0.72395 D47 2.88412 -0.00004 -0.00250 -0.00160 -0.00410 2.88002 D48 -1.34425 -0.00003 -0.00187 -0.00165 -0.00352 -1.34777 D49 -1.27610 0.00004 -0.00132 -0.00035 -0.00167 -1.27777 D50 0.88195 -0.00002 -0.00299 -0.00065 -0.00364 0.87830 D51 2.93676 -0.00001 -0.00236 -0.00070 -0.00306 2.93370 D52 2.96640 0.00004 0.00007 -0.00060 -0.00053 2.96588 D53 -1.15873 -0.00002 -0.00160 -0.00090 -0.00250 -1.16124 D54 0.89608 -0.00001 -0.00097 -0.00095 -0.00192 0.89416 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.005583 0.001800 NO RMS Displacement 0.001550 0.001200 NO Predicted change in Energy=-1.694596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004835 0.030248 -0.023726 2 1 0 0.026658 0.023260 2.464041 3 1 0 1.607098 -0.049563 2.027956 4 1 0 2.075108 -2.345480 2.701152 5 1 0 1.092930 -1.409684 4.195915 6 1 0 -1.674313 -1.655021 0.726423 7 1 0 -0.798699 -2.423125 -0.429714 8 1 0 -1.550598 -4.017895 1.495359 9 1 0 0.404766 -3.993628 0.994708 10 1 0 -0.967859 -2.581858 3.441398 11 1 0 0.200627 -3.733781 3.410169 12 1 0 1.381484 -1.435826 0.035266 13 7 0 -0.135765 -2.893603 2.928004 14 7 0 -0.758572 -2.076621 0.534582 15 7 0 0.740946 -0.597134 2.066493 16 5 0 -0.520836 -3.372380 1.447612 17 5 0 1.050099 -1.822371 3.052564 18 5 0 0.397741 -0.966641 0.545070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487976 0.000000 3 H 2.610383 1.641117 0.000000 4 H 4.170756 3.140589 2.437922 0.000000 5 H 4.591717 2.487902 2.610430 2.018590 0.000000 6 H 2.487974 2.954530 3.878034 4.293535 4.444682 7 H 2.610380 3.878122 4.178732 4.250543 5.099193 8 H 4.591783 4.444887 5.099252 4.170929 4.591733 9 H 4.170918 4.293866 4.250747 2.901444 4.171098 10 H 4.444952 2.954814 3.878239 3.140618 2.487999 11 H 5.099193 3.878245 4.178772 2.437983 2.610561 12 H 2.018596 3.140610 2.437917 2.900954 4.170726 13 N 4.156773 2.957995 3.454884 2.289073 2.306361 14 N 2.306236 2.957854 3.454783 3.577157 4.156709 15 N 2.306255 1.026226 1.025446 2.288994 2.306202 16 B 3.742856 3.586536 3.988234 3.060197 3.742938 17 B 3.742813 2.190924 2.122009 1.203236 1.216304 18 B 1.216299 2.190902 2.121916 3.059974 3.742759 6 7 8 9 10 6 H 0.000000 7 H 1.641139 0.000000 8 H 2.487919 2.610470 0.000000 9 H 3.140642 2.437989 2.018587 0.000000 10 H 2.954521 3.878056 2.487741 3.140618 0.000000 11 H 3.878033 4.178657 2.610365 2.437959 1.641116 12 H 3.140643 2.438065 4.170858 2.901182 4.293546 13 N 2.957732 3.454722 2.306135 2.289075 1.026225 14 N 1.026222 1.025447 2.306284 2.289101 2.957811 15 N 2.957768 3.454822 4.156799 3.577416 2.957956 16 B 2.190877 2.121944 1.216298 1.203250 2.190875 17 B 3.586275 3.988136 3.742839 3.060324 2.190928 18 B 2.190928 2.122032 3.742890 3.060208 3.586433 11 12 13 14 15 11 H 0.000000 12 H 4.250293 0.000000 13 N 1.025447 3.577023 0.000000 14 N 3.454742 2.289055 2.604576 0.000000 15 N 3.454846 2.289012 2.604725 2.604647 0.000000 16 B 2.121968 3.060030 1.602831 1.602851 3.110803 17 B 2.122021 3.059955 1.602912 3.110654 1.602847 18 B 3.988071 1.203239 3.110657 1.602881 1.602826 16 17 18 16 B 0.000000 17 B 2.728779 0.000000 18 B 2.728726 2.728621 0.000000 Stoichiometry B3H12N3 Framework group C1[X(B3H12N3)] Deg. of freedom 48 Full point group C1 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 1.516247 -2.174661 -0.325559 2 1 0 1.699738 0.145243 -1.205560 3 1 0 2.403858 0.205432 0.275608 4 1 0 0.710994 1.516620 1.441138 5 1 0 1.125239 2.400378 -0.325803 6 1 0 -0.723928 -1.544459 -1.205603 7 1 0 -1.023973 -2.184499 0.275497 8 1 0 -2.641408 -0.225718 -0.325867 9 1 0 -1.669110 -0.142741 1.441177 10 1 0 -0.975752 1.399310 -1.205484 11 1 0 -1.379882 1.978974 0.275708 12 1 0 0.957929 -1.373805 1.441258 13 7 0 -0.860140 1.233508 -0.199362 14 7 0 -0.638225 -1.361597 -0.199448 15 7 0 1.498377 0.128073 -0.199429 16 5 0 -1.569746 -0.134216 0.242067 17 5 0 0.668671 1.426465 0.242031 18 5 0 0.901068 -1.292242 0.242134 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8468673 3.8464718 2.1680632 Standard basis: LANL2DZ (5D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 198 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.1869782309 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7446. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 6900549. SCF Done: E(RB+HF-LYP) = -246.158814988 A.U. after 13 cycles Convg = 0.1976D-09 -V/T = 2.0060 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7446. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000032678 -0.000035589 0.000006211 2 1 -0.000001681 0.000000879 0.000001968 3 1 -0.000011393 0.000025736 0.000019807 4 1 0.000003540 -0.000010953 -0.000005161 5 1 0.000014820 -0.000031536 -0.000038281 6 1 -0.000001842 0.000005241 -0.000001090 7 1 -0.000032383 0.000018070 -0.000006286 8 1 0.000044325 0.000004071 -0.000020282 9 1 0.000004292 -0.000005768 -0.000006831 10 1 -0.000004375 -0.000001327 0.000000100 11 1 -0.000022701 0.000002121 0.000023554 12 1 0.000010994 0.000001475 -0.000004888 13 7 0.000077934 0.000036215 -0.000069995 14 7 0.000107693 -0.000025146 0.000044060 15 7 0.000016490 -0.000096684 -0.000038750 16 5 -0.000103544 0.000008454 0.000033810 17 5 -0.000060413 0.000034640 0.000059173 18 5 -0.000074433 0.000070100 0.000002882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107693 RMS 0.000038468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048948 RMS 0.000014545 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 3.21D+00 RLast= 2.06D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00376 0.00379 0.00400 0.01828 0.01830 Eigenvalues --- 0.03244 0.03739 0.03778 0.03785 0.04516 Eigenvalues --- 0.04685 0.04686 0.05458 0.05458 0.05540 Eigenvalues --- 0.05972 0.07402 0.07402 0.07418 0.08130 Eigenvalues --- 0.08137 0.08994 0.09023 0.09024 0.12221 Eigenvalues --- 0.12221 0.12251 0.16454 0.16464 0.20511 Eigenvalues --- 0.22618 0.22725 0.23295 0.23299 0.23519 Eigenvalues --- 0.23583 0.25803 0.26378 0.26381 0.26772 Eigenvalues --- 0.26777 0.27388 0.39250 0.39266 0.39282 Eigenvalues --- 0.39583 0.39590 0.405641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.10484360D-07. Quartic linear search produced a step of -0.00897. Iteration 1 RMS(Cart)= 0.00028060 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29847 -0.00004 0.00001 -0.00021 -0.00020 2.29827 R2 1.93929 0.00000 0.00000 0.00004 0.00004 1.93933 R3 1.93781 0.00000 0.00000 0.00004 0.00004 1.93785 R4 2.27379 0.00001 0.00000 -0.00001 0.00000 2.27378 R5 2.29848 -0.00005 0.00001 -0.00022 -0.00021 2.29827 R6 1.93928 0.00000 0.00000 0.00004 0.00004 1.93932 R7 1.93781 0.00000 0.00000 0.00004 0.00003 1.93785 R8 2.29847 -0.00004 0.00001 -0.00020 -0.00020 2.29827 R9 2.27381 0.00001 0.00000 0.00000 0.00000 2.27381 R10 1.93928 0.00000 0.00000 0.00004 0.00004 1.93933 R11 1.93781 0.00000 0.00000 0.00004 0.00003 1.93785 R12 2.27379 0.00001 0.00000 0.00000 0.00000 2.27380 R13 3.02891 -0.00002 0.00001 -0.00010 -0.00009 3.02883 R14 3.02906 -0.00005 0.00001 -0.00022 -0.00022 3.02885 R15 3.02895 -0.00002 0.00001 -0.00009 -0.00008 3.02887 R16 3.02901 -0.00003 0.00001 -0.00011 -0.00010 3.02891 R17 3.02894 -0.00002 0.00001 -0.00012 -0.00011 3.02883 R18 3.02890 -0.00003 0.00001 -0.00013 -0.00012 3.02879 A1 1.85423 0.00000 0.00000 -0.00021 -0.00020 1.85403 A2 1.93692 -0.00001 -0.00001 -0.00010 -0.00010 1.93682 A3 1.93689 -0.00001 -0.00001 -0.00008 -0.00009 1.93681 A4 1.84248 0.00000 0.00000 0.00018 0.00019 1.84267 A5 1.84245 0.00000 0.00001 0.00012 0.00012 1.84258 A6 2.03660 0.00003 0.00000 0.00009 0.00009 2.03668 A7 1.85427 0.00000 0.00000 -0.00025 -0.00025 1.85403 A8 1.93690 -0.00001 -0.00001 -0.00016 -0.00016 1.93674 A9 1.93694 -0.00001 -0.00001 -0.00017 -0.00018 1.93676 A10 1.84242 0.00000 0.00001 0.00019 0.00020 1.84262 A11 1.84251 -0.00001 0.00000 0.00014 0.00014 1.84265 A12 2.03654 0.00004 0.00000 0.00024 0.00024 2.03678 A13 1.85423 0.00000 0.00000 -0.00021 -0.00021 1.85402 A14 1.93697 -0.00001 -0.00001 -0.00010 -0.00011 1.93686 A15 1.93697 -0.00001 -0.00001 -0.00012 -0.00012 1.93684 A16 1.84252 0.00000 0.00000 0.00014 0.00015 1.84266 A17 1.84242 0.00000 0.00001 0.00019 0.00019 1.84261 A18 2.03648 0.00003 0.00000 0.00010 0.00010 2.03658 A19 1.97364 -0.00001 0.00002 -0.00014 -0.00012 1.97352 A20 1.90252 0.00002 0.00000 0.00023 0.00023 1.90275 A21 1.90268 0.00001 0.00000 0.00014 0.00013 1.90282 A22 1.89343 0.00001 0.00000 -0.00003 -0.00003 1.89339 A23 1.89344 0.00000 0.00000 -0.00004 -0.00004 1.89340 A24 1.89681 -0.00003 -0.00001 -0.00016 -0.00017 1.89665 A25 1.97366 -0.00001 0.00002 -0.00006 -0.00005 1.97361 A26 1.89335 0.00000 0.00000 -0.00006 -0.00006 1.89329 A27 1.89332 0.00001 0.00000 0.00000 0.00000 1.89333 A28 1.90271 0.00000 -0.00001 0.00009 0.00009 1.90280 A29 1.90258 0.00001 0.00000 0.00020 0.00020 1.90278 A30 1.89690 -0.00002 -0.00001 -0.00018 -0.00019 1.89671 A31 1.97367 -0.00001 0.00002 -0.00012 -0.00011 1.97356 A32 1.90259 0.00001 0.00000 0.00013 0.00013 1.90272 A33 1.90267 0.00001 0.00000 0.00017 0.00016 1.90284 A34 1.89336 0.00001 0.00000 0.00003 0.00003 1.89339 A35 1.89337 0.00001 0.00000 -0.00002 -0.00002 1.89335 A36 1.89687 -0.00003 -0.00001 -0.00019 -0.00020 1.89666 D1 -0.72381 0.00000 -0.00002 -0.00037 -0.00039 -0.72419 D2 -2.87979 0.00000 -0.00004 -0.00032 -0.00036 -2.88015 D3 1.34791 0.00001 -0.00003 -0.00016 -0.00019 1.34771 D4 1.27792 -0.00001 -0.00001 -0.00056 -0.00057 1.27735 D5 -0.87806 -0.00001 -0.00003 -0.00051 -0.00054 -0.87861 D6 -2.93355 0.00000 -0.00003 -0.00035 -0.00038 -2.93393 D7 -2.96569 0.00000 0.00000 -0.00024 -0.00024 -2.96593 D8 1.16151 0.00000 -0.00002 -0.00019 -0.00021 1.16130 D9 -0.89398 0.00001 -0.00002 -0.00003 -0.00005 -0.89403 D10 2.87991 0.00000 0.00004 0.00054 0.00058 2.88049 D11 0.72384 0.00000 0.00002 0.00060 0.00062 0.72445 D12 -1.34791 0.00000 0.00003 0.00041 0.00044 -1.34747 D13 0.87821 0.00001 0.00003 0.00076 0.00080 0.87900 D14 -1.27786 0.00002 0.00001 0.00082 0.00083 -1.27703 D15 2.93357 0.00001 0.00003 0.00063 0.00066 2.93423 D16 -1.16138 0.00000 0.00002 0.00040 0.00043 -1.16095 D17 2.96574 0.00000 0.00000 0.00046 0.00046 2.96620 D18 0.89399 0.00000 0.00002 0.00027 0.00029 0.89427 D19 0.72384 0.00001 0.00002 0.00029 0.00031 0.72415 D20 2.87993 0.00000 0.00004 0.00018 0.00022 2.88015 D21 -1.34777 -0.00001 0.00003 0.00003 0.00006 -1.34771 D22 -1.27789 0.00002 0.00001 0.00055 0.00057 -1.27732 D23 0.87820 0.00001 0.00003 0.00044 0.00047 0.87867 D24 2.93368 0.00001 0.00003 0.00029 0.00032 2.93400 D25 2.96572 0.00000 0.00001 0.00011 0.00012 2.96584 D26 -1.16137 0.00000 0.00002 0.00000 0.00002 -1.16135 D27 0.89411 -0.00001 0.00002 -0.00015 -0.00014 0.89398 D28 -0.72415 0.00000 -0.00002 -0.00019 -0.00021 -0.72436 D29 -2.88016 0.00000 -0.00003 -0.00014 -0.00018 -2.88034 D30 1.34763 0.00001 -0.00003 -0.00003 -0.00006 1.34757 D31 1.27765 -0.00002 -0.00001 -0.00049 -0.00051 1.27714 D32 -0.87837 -0.00001 -0.00003 -0.00044 -0.00048 -0.87884 D33 -2.93376 -0.00001 -0.00003 -0.00033 -0.00035 -2.93411 D34 -2.96601 0.00000 0.00000 -0.00002 -0.00002 -2.96604 D35 1.16116 0.00000 -0.00002 0.00003 0.00001 1.16116 D36 -0.89424 0.00001 -0.00002 0.00015 0.00013 -0.89411 D37 -2.87991 0.00000 -0.00004 -0.00066 -0.00069 -2.88060 D38 -0.72393 0.00000 -0.00002 -0.00061 -0.00062 -0.72456 D39 1.34790 0.00000 -0.00003 -0.00048 -0.00052 1.34738 D40 -0.87813 -0.00002 -0.00003 -0.00088 -0.00091 -0.87904 D41 1.27784 -0.00001 -0.00001 -0.00083 -0.00084 1.27700 D42 -2.93351 -0.00001 -0.00003 -0.00070 -0.00073 -2.93425 D43 1.16135 0.00000 -0.00002 -0.00048 -0.00050 1.16085 D44 -2.96586 0.00000 0.00000 -0.00043 -0.00043 -2.96630 D45 -0.89403 0.00000 -0.00002 -0.00031 -0.00033 -0.89436 D46 0.72395 0.00000 0.00002 0.00038 0.00040 0.72434 D47 2.88002 0.00000 0.00004 0.00032 0.00036 2.88037 D48 -1.34777 -0.00001 0.00003 0.00023 0.00026 -1.34751 D49 -1.27777 0.00001 0.00001 0.00058 0.00059 -1.27718 D50 0.87830 0.00001 0.00003 0.00052 0.00055 0.87885 D51 2.93370 0.00001 0.00003 0.00043 0.00046 2.93416 D52 2.96588 0.00000 0.00000 0.00021 0.00021 2.96609 D53 -1.16124 0.00000 0.00002 0.00015 0.00017 -1.16106 D54 0.89416 -0.00001 0.00002 0.00006 0.00008 0.89424 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-1.288561D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,18) 1.2163 -DE/DX = 0.0 ! ! R2 R(2,15) 1.0262 -DE/DX = 0.0 ! ! R3 R(3,15) 1.0254 -DE/DX = 0.0 ! ! R4 R(4,17) 1.2032 -DE/DX = 0.0 ! ! R5 R(5,17) 1.2163 -DE/DX = 0.0 ! ! R6 R(6,14) 1.0262 -DE/DX = 0.0 ! ! R7 R(7,14) 1.0254 -DE/DX = 0.0 ! ! R8 R(8,16) 1.2163 -DE/DX = 0.0 ! ! R9 R(9,16) 1.2033 -DE/DX = 0.0 ! ! R10 R(10,13) 1.0262 -DE/DX = 0.0 ! ! R11 R(11,13) 1.0254 -DE/DX = 0.0 ! ! R12 R(12,18) 1.2032 -DE/DX = 0.0 ! ! R13 R(13,16) 1.6028 -DE/DX = 0.0 ! ! R14 R(13,17) 1.6029 -DE/DX = 0.0 ! ! R15 R(14,16) 1.6029 -DE/DX = 0.0 ! ! R16 R(14,18) 1.6029 -DE/DX = 0.0 ! ! R17 R(15,17) 1.6028 -DE/DX = 0.0 ! ! R18 R(15,18) 1.6028 -DE/DX = 0.0 ! ! A1 A(10,13,11) 106.2395 -DE/DX = 0.0 ! ! A2 A(10,13,16) 110.9775 -DE/DX = 0.0 ! ! A3 A(10,13,17) 110.9759 -DE/DX = 0.0 ! ! A4 A(11,13,16) 105.5663 -DE/DX = 0.0 ! ! A5 A(11,13,17) 105.5648 -DE/DX = 0.0 ! ! A6 A(16,13,17) 116.6883 -DE/DX = 0.0 ! ! A7 A(6,14,7) 106.2419 -DE/DX = 0.0 ! ! A8 A(6,14,16) 110.9764 -DE/DX = 0.0 ! ! A9 A(6,14,18) 110.9784 -DE/DX = 0.0 ! ! A10 A(7,14,16) 105.5631 -DE/DX = 0.0 ! ! A11 A(7,14,18) 105.5678 -DE/DX = 0.0 ! ! A12 A(16,14,18) 116.6853 -DE/DX = 0.0 ! ! A13 A(2,15,3) 106.2396 -DE/DX = 0.0 ! ! A14 A(2,15,17) 110.9802 -DE/DX = 0.0 ! ! A15 A(2,15,18) 110.98 -DE/DX = 0.0 ! ! A16 A(3,15,17) 105.5684 -DE/DX = 0.0 ! ! A17 A(3,15,18) 105.5627 -DE/DX = 0.0 ! ! A18 A(17,15,18) 116.6816 -DE/DX = 0.0 ! ! A19 A(8,16,9) 113.0813 -DE/DX = 0.0 ! ! A20 A(8,16,13) 109.0063 -DE/DX = 0.0 ! ! A21 A(8,16,14) 109.0157 -DE/DX = 0.0 ! ! A22 A(9,16,13) 108.4854 -DE/DX = 0.0 ! ! A23 A(9,16,14) 108.4861 -DE/DX = 0.0 ! ! A24 A(13,16,14) 108.6793 -DE/DX = 0.0 ! ! A25 A(4,17,5) 113.0822 -DE/DX = 0.0 ! ! A26 A(4,17,13) 108.4812 -DE/DX = 0.0 ! ! A27 A(4,17,15) 108.4795 -DE/DX = 0.0 ! ! A28 A(5,17,13) 109.0172 -DE/DX = 0.0 ! ! A29 A(5,17,15) 109.0098 -DE/DX = 0.0 ! ! A30 A(13,17,15) 108.6846 -DE/DX = 0.0 ! ! A31 A(1,18,12) 113.0828 -DE/DX = 0.0 ! ! A32 A(1,18,14) 109.0104 -DE/DX = 0.0 ! ! A33 A(1,18,15) 109.0152 -DE/DX = 0.0 ! ! A34 A(12,18,14) 108.4816 -DE/DX = 0.0 ! ! A35 A(12,18,15) 108.4819 -DE/DX = 0.0 ! ! A36 A(14,18,15) 108.6825 -DE/DX = 0.0 ! ! D1 D(10,13,16,8) -41.4711 -DE/DX = 0.0 ! ! D2 D(10,13,16,9) -164.9997 -DE/DX = 0.0 ! ! D3 D(10,13,16,14) 77.2293 -DE/DX = 0.0 ! ! D4 D(11,13,16,8) 73.2194 -DE/DX = 0.0 ! ! D5 D(11,13,16,9) -50.3092 -DE/DX = 0.0 ! ! D6 D(11,13,16,14) -168.0802 -DE/DX = 0.0 ! ! D7 D(17,13,16,8) -169.9217 -DE/DX = 0.0 ! ! D8 D(17,13,16,9) 66.5497 -DE/DX = 0.0 ! ! D9 D(17,13,16,14) -51.2213 -DE/DX = 0.0 ! ! D10 D(10,13,17,4) 165.0066 -DE/DX = 0.0 ! ! D11 D(10,13,17,5) 41.4727 -DE/DX = 0.0 ! ! D12 D(10,13,17,15) -77.2298 -DE/DX = 0.0 ! ! D13 D(11,13,17,4) 50.3177 -DE/DX = 0.0 ! ! D14 D(11,13,17,5) -73.2162 -DE/DX = 0.0 ! ! D15 D(11,13,17,15) 168.0813 -DE/DX = 0.0 ! ! D16 D(16,13,17,4) -66.542 -DE/DX = 0.0 ! ! D17 D(16,13,17,5) 169.9241 -DE/DX = 0.0 ! ! D18 D(16,13,17,15) 51.2216 -DE/DX = 0.0 ! ! D19 D(6,14,16,8) 41.473 -DE/DX = 0.0 ! ! D20 D(6,14,16,9) 165.008 -DE/DX = 0.0 ! ! D21 D(6,14,16,13) -77.2214 -DE/DX = 0.0 ! ! D22 D(7,14,16,8) -73.2179 -DE/DX = 0.0 ! ! D23 D(7,14,16,9) 50.3171 -DE/DX = 0.0 ! ! D24 D(7,14,16,13) 168.0876 -DE/DX = 0.0 ! ! D25 D(18,14,16,8) 169.9234 -DE/DX = 0.0 ! ! D26 D(18,14,16,9) -66.5415 -DE/DX = 0.0 ! ! D27 D(18,14,16,13) 51.229 -DE/DX = 0.0 ! ! D28 D(6,14,18,1) -41.4905 -DE/DX = 0.0 ! ! D29 D(6,14,18,12) -165.0212 -DE/DX = 0.0 ! ! D30 D(6,14,18,15) 77.2133 -DE/DX = 0.0 ! ! D31 D(7,14,18,1) 73.204 -DE/DX = 0.0 ! ! D32 D(7,14,18,12) -50.3267 -DE/DX = 0.0 ! ! D33 D(7,14,18,15) -168.0922 -DE/DX = 0.0 ! ! D34 D(16,14,18,1) -169.94 -DE/DX = 0.0 ! ! D35 D(16,14,18,12) 66.5294 -DE/DX = 0.0 ! ! D36 D(16,14,18,15) -51.2361 -DE/DX = 0.0 ! ! D37 D(2,15,17,4) -165.0064 -DE/DX = 0.0 ! ! D38 D(2,15,17,5) -41.4782 -DE/DX = 0.0 ! ! D39 D(2,15,17,13) 77.2289 -DE/DX = 0.0 ! ! D40 D(3,15,17,4) -50.3133 -DE/DX = 0.0 ! ! D41 D(3,15,17,5) 73.2148 -DE/DX = 0.0 ! ! D42 D(3,15,17,13) -168.078 -DE/DX = 0.0 ! ! D43 D(18,15,17,4) 66.5405 -DE/DX = 0.0 ! ! D44 D(18,15,17,5) -169.9314 -DE/DX = 0.0 ! ! D45 D(18,15,17,13) -51.2242 -DE/DX = 0.0 ! ! D46 D(2,15,18,1) 41.479 -DE/DX = 0.0 ! ! D47 D(2,15,18,12) 165.0129 -DE/DX = 0.0 ! ! D48 D(2,15,18,14) -77.2218 -DE/DX = 0.0 ! ! D49 D(3,15,18,1) -73.2108 -DE/DX = 0.0 ! ! D50 D(3,15,18,12) 50.3231 -DE/DX = 0.0 ! ! D51 D(3,15,18,14) 168.0884 -DE/DX = 0.0 ! ! D52 D(17,15,18,1) 169.9323 -DE/DX = 0.0 ! ! D53 D(17,15,18,12) -66.5339 -DE/DX = 0.0 ! ! D54 D(17,15,18,14) 51.2314 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004835 0.030248 -0.023726 2 1 0 0.026658 0.023260 2.464041 3 1 0 1.607098 -0.049563 2.027956 4 1 0 2.075108 -2.345480 2.701152 5 1 0 1.092930 -1.409684 4.195915 6 1 0 -1.674313 -1.655021 0.726423 7 1 0 -0.798699 -2.423125 -0.429714 8 1 0 -1.550598 -4.017895 1.495359 9 1 0 0.404766 -3.993628 0.994708 10 1 0 -0.967859 -2.581858 3.441398 11 1 0 0.200627 -3.733781 3.410169 12 1 0 1.381484 -1.435826 0.035266 13 7 0 -0.135765 -2.893603 2.928004 14 7 0 -0.758572 -2.076621 0.534582 15 7 0 0.740946 -0.597134 2.066493 16 5 0 -0.520836 -3.372380 1.447612 17 5 0 1.050099 -1.822371 3.052564 18 5 0 0.397741 -0.966641 0.545070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487976 0.000000 3 H 2.610383 1.641117 0.000000 4 H 4.170756 3.140589 2.437922 0.000000 5 H 4.591717 2.487902 2.610430 2.018590 0.000000 6 H 2.487974 2.954530 3.878034 4.293535 4.444682 7 H 2.610380 3.878122 4.178732 4.250543 5.099193 8 H 4.591783 4.444887 5.099252 4.170929 4.591733 9 H 4.170918 4.293866 4.250747 2.901444 4.171098 10 H 4.444952 2.954814 3.878239 3.140618 2.487999 11 H 5.099193 3.878245 4.178772 2.437983 2.610561 12 H 2.018596 3.140610 2.437917 2.900954 4.170726 13 N 4.156773 2.957995 3.454884 2.289073 2.306361 14 N 2.306236 2.957854 3.454783 3.577157 4.156709 15 N 2.306255 1.026226 1.025446 2.288994 2.306202 16 B 3.742856 3.586536 3.988234 3.060197 3.742938 17 B 3.742813 2.190924 2.122009 1.203236 1.216304 18 B 1.216299 2.190902 2.121916 3.059974 3.742759 6 7 8 9 10 6 H 0.000000 7 H 1.641139 0.000000 8 H 2.487919 2.610470 0.000000 9 H 3.140642 2.437989 2.018587 0.000000 10 H 2.954521 3.878056 2.487741 3.140618 0.000000 11 H 3.878033 4.178657 2.610365 2.437959 1.641116 12 H 3.140643 2.438065 4.170858 2.901182 4.293546 13 N 2.957732 3.454722 2.306135 2.289075 1.026225 14 N 1.026222 1.025447 2.306284 2.289101 2.957811 15 N 2.957768 3.454822 4.156799 3.577416 2.957956 16 B 2.190877 2.121944 1.216298 1.203250 2.190875 17 B 3.586275 3.988136 3.742839 3.060324 2.190928 18 B 2.190928 2.122032 3.742890 3.060208 3.586433 11 12 13 14 15 11 H 0.000000 12 H 4.250293 0.000000 13 N 1.025447 3.577023 0.000000 14 N 3.454742 2.289055 2.604576 0.000000 15 N 3.454846 2.289012 2.604725 2.604647 0.000000 16 B 2.121968 3.060030 1.602831 1.602851 3.110803 17 B 2.122021 3.059955 1.602912 3.110654 1.602847 18 B 3.988071 1.203239 3.110657 1.602881 1.602826 16 17 18 16 B 0.000000 17 B 2.728779 0.000000 18 B 2.728726 2.728621 0.000000 Stoichiometry B3H12N3 Framework group C1[X(B3H12N3)] Deg. of freedom 48 Full point group C1 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 1.516247 -2.174661 -0.325559 2 1 0 1.699738 0.145243 -1.205560 3 1 0 2.403858 0.205432 0.275608 4 1 0 0.710994 1.516620 1.441138 5 1 0 1.125239 2.400378 -0.325803 6 1 0 -0.723928 -1.544459 -1.205603 7 1 0 -1.023973 -2.184499 0.275497 8 1 0 -2.641408 -0.225718 -0.325867 9 1 0 -1.669110 -0.142741 1.441177 10 1 0 -0.975752 1.399310 -1.205484 11 1 0 -1.379882 1.978974 0.275708 12 1 0 0.957929 -1.373805 1.441258 13 7 0 -0.860140 1.233508 -0.199362 14 7 0 -0.638225 -1.361597 -0.199448 15 7 0 1.498377 0.128073 -0.199429 16 5 0 -1.569746 -0.134216 0.242067 17 5 0 0.668671 1.426465 0.242031 18 5 0 0.901068 -1.292242 0.242134 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8468673 3.8464718 2.1680632 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35058 -14.35058 -14.35058 -6.73077 -6.73076 Alpha occ. eigenvalues -- -6.73076 -0.92069 -0.88965 -0.88964 -0.54115 Alpha occ. eigenvalues -- -0.53703 -0.52644 -0.52644 -0.51277 -0.51276 Alpha occ. eigenvalues -- -0.40493 -0.40492 -0.39869 -0.38168 -0.31478 Alpha occ. eigenvalues -- -0.31478 -0.28909 -0.27694 -0.27694 Alpha virt. eigenvalues -- 0.04110 0.04437 0.04437 0.07637 0.10380 Alpha virt. eigenvalues -- 0.10380 0.11040 0.11040 0.13552 0.15938 Alpha virt. eigenvalues -- 0.18911 0.18911 0.20944 0.20945 0.21353 Alpha virt. eigenvalues -- 0.29473 0.29959 0.29960 0.31442 0.31444 Alpha virt. eigenvalues -- 0.32737 0.34619 0.34621 0.35907 0.38819 Alpha virt. eigenvalues -- 0.42086 0.42087 0.49785 0.56010 0.56011 Alpha virt. eigenvalues -- 0.64425 0.68679 0.68681 0.70121 0.70643 Alpha virt. eigenvalues -- 0.78337 0.78339 0.79908 0.79912 1.00153 Alpha virt. eigenvalues -- 1.00550 1.00554 1.05790 1.07727 1.07727 Alpha virt. eigenvalues -- 1.18993 1.21816 1.21819 1.26932 1.26932 Alpha virt. eigenvalues -- 1.33537 1.61421 1.65526 1.65530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.569199 -0.003133 -0.000824 -0.000047 -0.000020 -0.003134 2 H -0.003133 0.451561 -0.026828 0.002171 -0.003134 0.001395 3 H -0.000824 -0.026828 0.374408 -0.002061 -0.000824 0.000004 4 H -0.000047 0.002171 -0.002061 0.523493 -0.004403 0.000026 5 H -0.000020 -0.003134 -0.000824 -0.004403 0.569197 0.000008 6 H -0.003134 0.001395 0.000004 0.000026 0.000008 0.451570 7 H -0.000825 0.000004 -0.000021 -0.000013 -0.000001 -0.026827 8 H -0.000020 0.000008 -0.000001 -0.000047 -0.000020 -0.003134 9 H -0.000047 0.000026 -0.000013 0.000684 -0.000047 0.002171 10 H 0.000008 0.001394 0.000004 0.002171 -0.003133 0.001395 11 H -0.000001 0.000004 -0.000021 -0.002061 -0.000823 0.000004 12 H -0.004402 0.002171 -0.002062 0.000685 -0.000047 0.002171 13 N -0.000452 -0.001261 0.001387 -0.027428 -0.029086 -0.001261 14 N -0.029099 -0.001262 0.001388 0.000029 -0.000452 0.301701 15 N -0.029095 0.301702 0.330891 -0.027432 -0.029102 -0.001261 16 B 0.007001 -0.000084 0.001484 0.002309 0.006998 -0.022368 17 B 0.007003 -0.022361 -0.016071 0.432231 0.414996 -0.000084 18 B 0.414994 -0.022365 -0.016076 0.002306 0.007004 -0.022362 7 8 9 10 11 12 1 H -0.000825 -0.000020 -0.000047 0.000008 -0.000001 -0.004402 2 H 0.000004 0.000008 0.000026 0.001394 0.000004 0.002171 3 H -0.000021 -0.000001 -0.000013 0.000004 -0.000021 -0.002062 4 H -0.000013 -0.000047 0.000684 0.002171 -0.002061 0.000685 5 H -0.000001 -0.000020 -0.000047 -0.003133 -0.000823 -0.000047 6 H -0.026827 -0.003134 0.002171 0.001395 0.000004 0.002171 7 H 0.374413 -0.000824 -0.002061 0.000004 -0.000021 -0.002060 8 H -0.000824 0.569206 -0.004404 -0.003136 -0.000824 -0.000047 9 H -0.002061 -0.004404 0.523502 0.002171 -0.002061 0.000685 10 H 0.000004 -0.003136 0.002171 0.451564 -0.026829 0.000026 11 H -0.000021 -0.000824 -0.002061 -0.026829 0.374412 -0.000013 12 H -0.002060 -0.000047 0.000685 0.000026 -0.000013 0.523486 13 N 0.001388 -0.029111 -0.027423 0.301703 0.330886 0.000029 14 N 0.330886 -0.029095 -0.027419 -0.001261 0.001388 -0.027428 15 N 0.001387 -0.000452 0.000030 -0.001261 0.001387 -0.027428 16 B -0.016075 0.415009 0.432215 -0.022372 -0.016073 0.002310 17 B 0.001485 0.007000 0.002308 -0.022356 -0.016069 0.002309 18 B -0.016069 0.007001 0.002306 -0.000084 0.001485 0.432223 13 14 15 16 17 18 1 H -0.000452 -0.029099 -0.029095 0.007001 0.007003 0.414994 2 H -0.001261 -0.001262 0.301702 -0.000084 -0.022361 -0.022365 3 H 0.001387 0.001388 0.330891 0.001484 -0.016071 -0.016076 4 H -0.027428 0.000029 -0.027432 0.002309 0.432231 0.002306 5 H -0.029086 -0.000452 -0.029102 0.006998 0.414996 0.007004 6 H -0.001261 0.301701 -0.001261 -0.022368 -0.000084 -0.022362 7 H 0.001388 0.330886 0.001387 -0.016075 0.001485 -0.016069 8 H -0.029111 -0.029095 -0.000452 0.415009 0.007000 0.007001 9 H -0.027423 -0.027419 0.000030 0.432215 0.002308 0.002306 10 H 0.301703 -0.001261 -0.001261 -0.022372 -0.022356 -0.000084 11 H 0.330886 0.001388 0.001387 -0.016073 -0.016069 0.001485 12 H 0.000029 -0.027428 -0.027428 0.002310 0.002309 0.432223 13 N 6.628613 -0.045863 -0.045836 0.247354 0.247299 -0.006685 14 N -0.045863 6.628607 -0.045846 0.247332 -0.006682 0.247325 15 N -0.045836 -0.045846 6.628570 -0.006681 0.247331 0.247334 16 B 0.247354 0.247332 -0.006681 4.168185 -0.072623 -0.072648 17 B 0.247299 -0.006682 0.247331 -0.072623 4.168183 -0.072676 18 B -0.006685 0.247325 0.247334 -0.072648 -0.072676 4.168233 Mulliken atomic charges: 1 1 H 0.072891 2 H 0.319993 3 H 0.355235 4 H 0.097385 5 H 0.072888 6 H 0.319986 7 H 0.355228 8 H 0.072888 9 H 0.097376 10 H 0.319993 11 H 0.355228 12 H 0.097392 13 N -0.544254 14 N -0.544248 15 N -0.544238 16 B -0.301275 17 B -0.301222 18 B -0.301246 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N 0.130967 14 N 0.130966 15 N 0.130990 16 B -0.131011 17 B -0.130949 18 B -0.130963 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 640.8452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0001 Z= -3.6792 Tot= 3.6792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3699 YY= -42.3708 ZZ= -41.0663 XY= -0.0006 XZ= -0.0004 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4343 YY= -0.4351 ZZ= 0.8694 XY= -0.0006 XZ= -0.0004 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.1367 YYY= -7.3577 ZZZ= -18.5429 XYY= -28.1327 XXY= 7.3585 XXZ= -4.8598 XZZ= 0.0005 YZZ= 0.0001 YYZ= -4.8593 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -425.1986 YYYY= -425.1624 ZZZZ= -109.7446 XXXY= -0.0034 XXXZ= 1.6929 YYYX= -0.0009 YYYZ= -0.4395 ZZZX= -0.0011 ZZZY= 0.0032 XXYY= -141.7269 XXZZ= -88.3322 YYZZ= -88.3266 XXYZ= 0.4444 YYXZ= -1.6958 ZZXY= -0.0018 N-N= 2.451869782309D+02 E-N=-1.061233295553D+03 KE= 2.447022396501D+02 Final structure in terms of initial Z-matrix: H H,1,B1 H,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,8,B8,6,A7,1,D6,0 H,5,B9,4,A8,3,D7,0 H,10,B10,5,A9,4,D8,0 H,1,B11,6,A10,7,D9,0 N,11,B12,10,A11,5,D10,0 N,13,B13,11,A12,10,D11,0 N,14,B14,13,A13,11,D12,0 B,13,B15,11,A14,10,D13,0 B,15,B16,14,A15,13,D14,0 B,15,B17,14,A16,13,D15,0 Variables: B1=2.48797603 B2=1.64111685 B3=2.43792174 B4=2.01859011 B5=2.48797386 B6=1.64113906 B7=2.48791929 B8=2.01858664 B9=2.48799857 B10=1.64111575 B11=2.01859628 B12=1.02544705 B13=2.60457646 B14=2.60464708 B15=1.60283129 B16=1.60284707 B17=1.60282602 A1=75.32195007 A2=98.81742488 A3=71.00324806 A4=72.84884906 A5=75.3215764 A6=134.67953614 A7=87.71304905 A8=87.70994674 A9=75.32803749 A10=87.71139588 A11=36.89653491 A12=140.1319174 A13=60.00286788 A14=105.56628141 A15=92.21606311 A16=35.65946469 D1=-109.55921163 D2=-47.10172252 D3=132.2540998 D4=-132.26024972 D5=-81.11089636 D6=-7.20837133 D7=101.47359201 D8=43.93831301 D9=-43.95151527 D10=-72.54034891 D11=-128.74548088 D12=-133.72421221 D13=-117.91864517 D14=15.99752441 D15=151.79641371 1\1\GINC-CH-135-21\FOpt\RB3LYP\LANL2DZ\B3H12N3\CONDOR_JOB\11-Feb-2009\ 0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9\\T rimer\\0,1\H,-0.0048349606,0.0302478217,-0.0237263756\H,0.0266580403,0 .0232599433,2.4640405125\H,1.6070982899,-0.0495630049,2.0279557053\H,2 .0751075837,-2.3454804397,2.7011516997\H,1.0929298926,-1.409684033,4.1 959152595\H,-1.6743134039,-1.6550211525,0.7264230333\H,-0.7986989537,- 2.4231245374,-0.4297144821\H,-1.5505983233,-4.0178952861,1.495359172\H ,0.4047664997,-3.9936275295,0.9947080992\H,-0.9678585786,-2.5818577203 ,3.4413977854\H,0.2006269359,-3.7337810123,3.4101690508\H,1.3814835213 ,-1.4358258375,0.0352655466\N,-0.1357647065,-2.8936027638,2.9280043319 \N,-0.7585719269,-2.0766212153,0.5345819196\N,0.7409460224,-0.59713441 16,2.0664928552\B,-0.5208362793,-3.3723795092,1.4476122004\B,1.0500994 281,-1.8223714196,3.0525644455\B,0.3977411006,-0.9666409546,0.54507031 96\\Version=EM64L-G03RevE.01\State=1-A\HF=-246.158815\RMSD=1.976e-10\R MSF=3.847e-05\Thermal=0.\Dipole=-1.1806786,0.6492876,0.5288274\PG=C01 [X(B3H12N3)]\\@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 11 minutes 30.1 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 11 13:12:57 2009.