Entering Link 1 = C:\G09W\l1.exe PID= 3800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %chk=C:\Documents and Settings\lo07\Desktop\mini project\ab_pop_1.chk ------------------------------------------------- # b3lyp/6-31g(d) pop=(nbo,full) geom=connectivity ------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------ ab pop ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.0855 -0.94776 1.09884 H -0.77803 0.54792 1.09884 H 0.86353 0.39984 1.09884 H 0.10693 1.16796 -1.24193 H 0.95802 -0.67659 -1.24193 H -1.06495 -0.49137 -1.24193 B 0. 0. -0.93744 N 0. 0. 0.73092 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.085497 -0.947756 1.098838 2 1 0 -0.778032 0.547920 1.098838 3 1 0 0.863529 0.399836 1.098838 4 1 0 0.106934 1.167962 -1.241926 5 1 0 0.958018 -0.676588 -1.241926 6 1 0 -1.064952 -0.491373 -1.241926 7 5 0 0.000000 0.000000 -0.937442 8 7 0 0.000000 0.000000 0.730924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.648227 0.000000 3 H 1.648228 1.648227 0.000000 4 H 3.161087 2.578138 2.577136 0.000000 5 H 2.577136 3.161086 2.578137 2.031430 0.000000 6 H 2.578138 2.577136 3.161087 2.031430 2.031431 7 B 2.247663 2.247662 2.247663 1.211726 1.211726 8 N 1.020251 1.020250 1.020251 2.295149 2.295149 6 7 8 6 H 0.000000 7 B 1.211726 0.000000 8 N 2.295149 1.668366 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.947756 0.085497 1.098838 2 1 0 0.547921 0.778032 1.098838 3 1 0 0.399835 -0.863529 1.098838 4 1 0 1.167962 -0.106934 -1.241926 5 1 0 -0.676589 -0.958018 -1.241926 6 1 0 -0.491373 1.064952 -1.241926 7 5 0 0.000000 0.000000 -0.937442 8 7 0 0.000000 0.000000 0.730924 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2761133 17.4811530 17.4811530 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3962409168 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1352923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2132061134 A.U. after 11 cycles Convg = 0.4561D-08 -V/T = 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41391 -6.67492 -0.94772 -0.54928 -0.54928 Alpha occ. eigenvalues -- -0.50388 -0.34663 -0.26724 -0.26724 Alpha virt. eigenvalues -- 0.02743 0.10441 0.10441 0.18627 0.22171 Alpha virt. eigenvalues -- 0.22171 0.24948 0.46030 0.46030 0.48427 Alpha virt. eigenvalues -- 0.66529 0.66529 0.67323 0.80296 0.83842 Alpha virt. eigenvalues -- 0.83842 0.90178 0.97156 0.97156 1.01072 Alpha virt. eigenvalues -- 1.30832 1.30832 1.44280 1.69023 1.76966 Alpha virt. eigenvalues -- 1.76966 1.90075 1.90075 2.32372 2.32372 Alpha virt. eigenvalues -- 2.38927 3.55017 3.76293 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41391 -6.67492 -0.94772 -0.54928 -0.54928 1 1 H 1S 0.00026 0.00003 0.13139 -0.11400 -0.24465 2 2S -0.00037 0.00133 0.00215 -0.05856 -0.12567 3 2 H 1S 0.00026 0.00003 0.13139 0.26887 0.02360 4 2S -0.00037 0.00133 0.00215 0.13812 0.01212 5 3 H 1S 0.00026 0.00003 0.13139 -0.15487 0.22105 6 2S -0.00037 0.00133 0.00215 -0.07956 0.11355 7 4 H 1S 0.00004 -0.00071 0.00699 0.00854 0.01840 8 2S 0.00009 0.00487 0.00415 0.00791 0.01706 9 5 H 1S 0.00004 -0.00071 0.00699 -0.02020 -0.00180 10 2S 0.00009 0.00487 0.00415 -0.01873 -0.00168 11 6 H 1S 0.00004 -0.00071 0.00699 0.01166 -0.01659 12 2S 0.00009 0.00487 0.00415 0.01082 -0.01538 13 7 B 1S -0.00001 0.99299 -0.02721 0.00000 0.00000 14 2S -0.00017 0.05619 0.03365 0.00000 0.00000 15 2PX 0.00000 0.00000 0.00000 0.02352 0.04051 16 2PY 0.00000 0.00000 0.00000 0.04051 -0.02352 17 2PZ 0.00019 0.00130 0.04276 0.00000 0.00000 18 3S -0.00084 -0.02572 0.00453 0.00000 0.00000 19 3PX 0.00000 0.00000 0.00000 -0.00195 -0.00337 20 3PY 0.00000 0.00000 0.00000 -0.00337 0.00195 21 3PZ -0.00030 -0.00140 -0.00004 0.00000 0.00000 22 4XX 0.00001 -0.00890 -0.00220 0.00020 0.00077 23 4YY 0.00001 -0.00890 -0.00220 -0.00020 -0.00077 24 4ZZ 0.00047 -0.00925 0.01490 0.00000 0.00000 25 4XY 0.00000 0.00000 0.00000 -0.00089 0.00023 26 4XZ 0.00000 0.00000 0.00000 0.00313 0.00540 27 4YZ 0.00000 0.00000 0.00000 0.00540 -0.00313 28 8 N 1S 0.99262 -0.00008 -0.20251 0.00000 0.00000 29 2S 0.03477 0.00005 0.43059 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.25048 0.43143 31 2PY 0.00000 0.00000 0.00000 0.43143 -0.25048 32 2PZ 0.00083 0.00044 0.07093 0.00000 0.00000 33 3S 0.00457 0.00144 0.43370 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.13731 0.23651 35 3PY 0.00000 0.00000 0.00000 0.23651 -0.13731 36 3PZ -0.00042 -0.00183 0.04153 0.00000 0.00000 37 4XX -0.00839 0.00005 0.00853 -0.00390 -0.01490 38 4YY -0.00839 0.00005 0.00853 0.00390 0.01490 39 4ZZ -0.00851 -0.00056 -0.00303 0.00000 0.00000 40 4XY 0.00000 0.00000 0.00000 0.01720 -0.00450 41 4XZ 0.00000 0.00000 0.00000 0.01277 0.02200 42 4YZ 0.00000 0.00000 0.00000 0.02200 -0.01277 6 7 8 9 10 O O O O V Eigenvalues -- -0.50388 -0.34663 -0.26724 -0.26724 0.02743 1 1 H 1S 0.06508 0.04132 0.06459 -0.01342 -0.06926 2 2S 0.02735 0.05833 0.06860 -0.01429 -0.85043 3 2 H 1S 0.06508 0.04132 -0.04392 -0.04923 -0.06926 4 2S 0.02735 0.05833 -0.04668 -0.05226 -0.85043 5 3 H 1S 0.06508 0.04132 -0.02068 0.06265 -0.06926 6 2S 0.02735 0.05833 -0.02192 0.06656 -0.85043 7 4 H 1S -0.09900 0.13650 0.26541 -0.05549 0.01769 8 2S -0.07231 0.13992 0.30170 -0.06308 -0.10561 9 5 H 1S -0.09900 0.13650 -0.18076 -0.20210 0.01769 10 2S -0.07231 0.13992 -0.20548 -0.22974 -0.10561 11 6 H 1S -0.09900 0.13650 -0.08465 0.25760 0.01769 12 2S -0.07231 0.13992 -0.09623 0.29282 -0.10561 13 7 B 1S 0.15958 -0.09567 0.00000 0.00000 -0.01397 14 2S -0.23882 0.15991 0.00000 0.00000 0.01812 15 2PX 0.00000 0.00000 0.37572 -0.04333 0.00000 16 2PY 0.00000 0.00000 0.04333 0.37572 0.00000 17 2PZ -0.07014 -0.23458 0.00000 0.00000 -0.11634 18 3S -0.14525 0.16357 0.00000 0.00000 0.22318 19 3PX 0.00000 0.00000 0.16571 -0.01911 0.00000 20 3PY 0.00000 0.00000 0.01911 0.16571 0.00000 21 3PZ -0.00465 -0.04680 0.00000 0.00000 -0.21641 22 4XX -0.00510 0.02300 0.02192 -0.00898 -0.00103 23 4YY -0.00510 0.02300 -0.02192 0.00898 -0.00103 24 4ZZ -0.01002 -0.02962 0.00000 0.00000 -0.00426 25 4XY 0.00000 0.00000 -0.01037 -0.02531 0.00000 26 4XZ 0.00000 0.00000 -0.00754 0.00087 0.00000 27 4YZ 0.00000 0.00000 -0.00087 -0.00754 0.00000 28 8 N 1S 0.01347 0.05083 0.00000 0.00000 -0.13034 29 2S -0.02673 -0.12127 0.00000 0.00000 0.20025 30 2PX 0.00000 0.00000 -0.07045 0.00811 0.00000 31 2PY 0.00000 0.00000 -0.00811 -0.07045 0.00000 32 2PZ 0.39233 0.37836 0.00000 0.00000 0.16676 33 3S -0.05302 -0.23263 0.00000 0.00000 1.77454 34 3PX 0.00000 0.00000 -0.02446 0.00278 0.00000 35 3PY 0.00000 0.00000 -0.00278 -0.02446 0.00000 36 3PZ 0.26499 0.27086 0.00000 0.00000 0.31873 37 4XX 0.00236 -0.00222 0.00476 -0.00193 -0.03133 38 4YY 0.00236 -0.00222 -0.00476 0.00193 -0.03133 39 4ZZ 0.00014 0.01390 0.00000 0.00000 -0.02569 40 4XY 0.00000 0.00000 -0.00223 -0.00550 0.00000 41 4XZ 0.00000 0.00000 -0.01644 0.00189 0.00000 42 4YZ 0.00000 0.00000 -0.00189 -0.01644 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10441 0.10441 0.18627 0.22171 0.22171 1 1 H 1S -0.02099 0.14125 -0.04228 -0.05330 0.01985 2 2S -0.23153 1.55936 -0.43238 -0.10345 0.03728 3 2 H 1S -0.11183 -0.08880 -0.04228 0.00946 -0.05608 4 2S -1.23468 -0.98020 -0.43238 0.01944 -0.10823 5 3 H 1S 0.13282 -0.05245 -0.04228 0.04384 0.03624 6 2S 1.46622 -0.57917 -0.43238 0.08401 0.07095 7 4 H 1S 0.00121 -0.00783 0.04488 0.09696 -0.03607 8 2S -0.00270 0.02409 0.31244 1.78357 -0.66312 9 5 H 1S 0.00618 0.00496 0.04488 -0.01725 0.10201 10 2S -0.01951 -0.01439 0.31244 -0.31751 1.87618 11 6 H 1S -0.00739 0.00287 0.04488 -0.07972 -0.06594 12 2S 0.02222 -0.00970 0.31244 -1.46606 -1.21306 13 7 B 1S 0.00000 0.00000 -0.03338 0.00000 0.00000 14 2S 0.00000 0.00000 0.01873 0.00000 0.00000 15 2PX -0.00204 0.03287 0.00000 -0.27749 0.13299 16 2PY 0.03287 0.00204 0.00000 0.13299 0.27749 17 2PZ 0.00000 0.00000 0.36237 0.00000 0.00000 18 3S 0.00000 0.00000 0.19303 0.00000 0.00000 19 3PX 0.00702 -0.13963 0.00000 -1.71432 0.82245 20 3PY -0.13963 -0.00702 0.00000 0.82245 1.71432 21 3PZ 0.00000 0.00000 1.38408 0.00000 0.00000 22 4XX -0.00161 0.00474 0.01391 0.01805 -0.00317 23 4YY 0.00161 -0.00474 0.01391 -0.01805 0.00317 24 4ZZ 0.00000 0.00000 -0.00862 0.00000 0.00000 25 4XY -0.00547 -0.00185 0.00000 0.00366 0.02084 26 4XZ -0.00034 0.00592 0.00000 -0.01179 0.00564 27 4YZ 0.00592 0.00034 0.00000 0.00564 0.01179 28 8 N 1S 0.00000 0.00000 0.02541 0.00000 0.00000 29 2S 0.00000 0.00000 -0.04813 0.00000 0.00000 30 2PX -0.02402 0.41808 0.00000 0.00457 -0.00264 31 2PY 0.41808 0.02402 0.00000 -0.00264 -0.00457 32 2PZ 0.00000 0.00000 0.33211 0.00000 0.00000 33 3S 0.00000 0.00000 -0.20502 0.00000 0.00000 34 3PX -0.05776 1.00720 0.00000 0.16539 -0.07999 35 3PY 1.00720 0.05776 0.00000 -0.07999 -0.16539 36 3PZ 0.00000 0.00000 0.81694 0.00000 0.00000 37 4XX -0.00345 0.01015 -0.00542 0.00279 -0.00046 38 4YY 0.00345 -0.01015 -0.00542 -0.00279 0.00046 39 4ZZ 0.00000 0.00000 0.03367 0.00000 0.00000 40 4XY -0.01172 -0.00398 0.00000 0.00053 0.00323 41 4XZ -0.00012 0.00231 0.00000 0.03145 -0.01507 42 4YZ 0.00231 0.00012 0.00000 -0.01507 -0.03145 16 17 18 19 20 V V V V V Eigenvalues -- 0.24948 0.46030 0.46030 0.48427 0.66529 1 1 H 1S -0.00532 0.05777 0.13620 0.11639 0.07032 2 2S -0.03793 0.05765 0.13612 -0.13725 -0.02339 3 2 H 1S -0.00532 -0.14683 -0.01807 0.11639 -0.65947 4 2S -0.03793 -0.14671 -0.01814 -0.13725 0.21864 5 3 H 1S -0.00532 0.08907 -0.11812 0.11639 0.58915 6 2S -0.03793 0.08906 -0.11798 -0.13725 -0.19525 7 4 H 1S 0.00098 -0.09874 -0.23363 0.08829 -0.01325 8 2S -1.37567 -0.02511 -0.05901 -0.06389 0.06473 9 5 H 1S 0.00098 0.25170 0.03130 0.08829 0.12386 10 2S -1.37567 0.06366 0.00776 -0.06389 -0.61586 11 6 H 1S 0.00098 -0.15295 0.20233 0.08829 -0.11062 12 2S -1.37567 -0.03855 0.05125 -0.06389 0.55113 13 7 B 1S -0.19492 0.00000 0.00000 0.00427 0.00000 14 2S 0.29399 0.00000 0.00000 -0.19935 0.00000 15 2PX 0.00000 -0.48017 -0.89821 0.00000 0.04367 16 2PY 0.00000 -0.89821 0.48017 0.00000 0.23004 17 2PZ 0.02042 0.00000 0.00000 -1.13349 0.00000 18 3S 3.13232 0.00000 0.00000 0.33662 0.00000 19 3PX 0.00000 0.63631 1.18981 0.00000 -0.20411 20 3PY 0.00000 1.18981 -0.63631 0.00000 -1.07951 21 3PZ 0.04444 0.00000 0.00000 1.26024 0.00000 22 4XX 0.03871 -0.01168 -0.05298 0.00854 -0.00268 23 4YY 0.03871 0.01168 0.05298 0.00854 0.00268 24 4ZZ 0.03504 0.00000 0.00000 -0.02753 0.00000 25 4XY 0.00000 0.06118 -0.01349 0.00000 -0.03539 26 4XZ 0.00000 0.01169 0.02185 0.00000 0.02555 27 4YZ 0.00000 0.02185 -0.01169 0.00000 0.13470 28 8 N 1S 0.04514 0.00000 0.00000 -0.00995 0.00000 29 2S -0.07673 0.00000 0.00000 0.16266 0.00000 30 2PX 0.00000 0.02533 0.04759 0.00000 -0.07120 31 2PY 0.00000 0.04759 -0.02533 0.00000 -0.37767 32 2PZ 0.08953 0.00000 0.00000 -0.06163 0.00000 33 3S -0.60157 0.00000 0.00000 -0.50966 0.00000 34 3PX 0.00000 -0.00573 -0.01082 0.00000 0.22605 35 3PY 0.00000 -0.01082 0.00573 0.00000 1.19608 36 3PZ 0.53914 0.00000 0.00000 -0.15182 0.00000 37 4XX -0.00361 0.00515 0.02286 0.07682 -0.01248 38 4YY -0.00361 -0.00515 -0.02286 0.07682 0.01248 39 4ZZ 0.04139 0.00000 0.00000 -0.11415 0.00000 40 4XY 0.00000 -0.02639 0.00595 0.00000 -0.17311 41 4XZ 0.00000 -0.00761 -0.01422 0.00000 -0.01684 42 4YZ 0.00000 -0.01422 0.00761 0.00000 -0.08868 21 22 23 24 25 V V V V V Eigenvalues -- 0.66529 0.67323 0.80296 0.83842 0.83842 1 1 H 1S 0.72089 0.19738 -0.55419 -0.05408 -0.54939 2 2S -0.23896 0.04003 0.07455 0.14908 1.52034 3 2 H 1S -0.29954 0.19738 -0.55419 0.50283 0.22786 4 2S 0.09922 0.04003 0.07455 -1.39119 -0.63106 5 3 H 1S -0.42134 0.19738 -0.55419 -0.44875 0.32153 6 2S 0.13974 0.04003 0.07455 1.24211 -0.88928 7 4 H 1S -0.13538 -0.21833 -0.29200 -0.01116 -0.11240 8 2S 0.67376 -0.57829 -0.39388 0.00560 0.06011 9 5 H 1S 0.05621 -0.21833 -0.29200 0.10292 0.04653 10 2S -0.28082 -0.57829 -0.39388 -0.05485 -0.02521 11 6 H 1S 0.07916 -0.21833 -0.29200 -0.09176 0.06586 12 2S -0.39294 -0.57829 -0.39388 0.04926 -0.03490 13 7 B 1S 0.00000 -0.10253 -0.07097 0.00000 0.00000 14 2S 0.00000 -1.01819 -0.98316 0.00000 0.00000 15 2PX 0.23004 0.00000 0.00000 -0.01085 -0.05780 16 2PY -0.04367 0.00000 0.00000 -0.05780 0.01085 17 2PZ 0.00000 0.02113 -0.25332 0.00000 0.00000 18 3S 0.00000 2.30674 2.92452 0.00000 0.00000 19 3PX -1.07951 0.00000 0.00000 0.00469 0.02185 20 3PY 0.20411 0.00000 0.00000 0.02185 -0.00469 21 3PZ 0.00000 -0.43943 0.72686 0.00000 0.00000 22 4XX 0.03065 -0.02400 -0.08979 0.00213 -0.02567 23 4YY -0.03065 -0.02400 -0.08979 -0.00213 0.02567 24 4ZZ 0.00000 -0.19856 0.15403 0.00000 0.00000 25 4XY -0.00310 0.00000 0.00000 0.02964 0.00246 26 4XZ 0.13470 0.00000 0.00000 -0.00095 -0.00523 27 4YZ -0.02555 0.00000 0.00000 -0.00523 0.00095 28 8 N 1S 0.00000 0.02711 -0.03648 0.00000 0.00000 29 2S 0.00000 -0.15431 0.47148 0.00000 0.00000 30 2PX -0.37767 0.00000 0.00000 -0.17965 -0.94652 31 2PY 0.07120 0.00000 0.00000 -0.94652 0.17965 32 2PZ 0.00000 0.70339 -0.03135 0.00000 0.00000 33 3S 0.00000 -0.22538 -1.04530 0.00000 0.00000 34 3PX 1.19608 0.00000 0.00000 0.26766 1.41190 35 3PY -0.22605 0.00000 0.00000 1.41190 -0.26766 36 3PZ 0.00000 -1.01323 0.96872 0.00000 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4XX -0.00066 0.00144 -0.00132 0.00177 -0.00049 38 4YY 0.00066 0.00144 -0.00132 -0.00177 0.00049 39 4ZZ 0.00000 -0.00681 0.00452 0.00000 0.00000 40 4XY -0.00272 0.00000 0.00000 -0.00057 -0.00204 41 4XZ 0.00000 0.00000 0.00000 -0.00572 0.00000 42 4YZ -0.01014 0.00000 0.00000 0.00000 -0.00572 21 22 23 24 25 21 3PZ 0.00443 22 4XX -0.00208 0.00240 23 4YY -0.00208 0.00015 0.00240 24 4ZZ 0.00289 -0.00116 -0.00116 0.00257 25 4XY 0.00000 0.00000 0.00000 0.00000 0.00150 26 4XZ 0.00000 -0.00034 0.00034 0.00000 0.00011 27 4YZ 0.00000 0.00009 -0.00009 0.00000 0.00039 28 8 N 1S -0.00547 0.00311 0.00311 -0.00839 0.00000 29 2S 0.01155 -0.00720 -0.00720 0.02058 0.00000 30 2PX 0.00000 -0.00247 0.00247 0.00000 0.00080 31 2PY 0.00000 0.00069 -0.00069 0.00000 0.00285 32 2PZ -0.03908 0.01309 0.01309 -0.02817 0.00000 33 3S 0.02223 -0.01209 -0.01209 0.02774 0.00000 34 3PX 0.00000 -0.00070 0.00070 0.00000 0.00023 35 3PY 0.00000 0.00020 -0.00020 0.00000 0.00081 36 3PZ -0.02782 0.00961 0.00961 -0.02009 0.00000 37 4XX 0.00019 0.00005 -0.00038 0.00033 0.00000 38 4YY 0.00019 -0.00038 0.00005 0.00033 0.00000 39 4ZZ -0.00130 0.00066 0.00066 -0.00091 0.00000 40 4XY 0.00000 0.00000 0.00000 0.00000 0.00029 41 4XZ 0.00000 -0.00072 0.00072 0.00000 0.00023 42 4YZ 0.00000 0.00020 -0.00020 0.00000 0.00083 26 27 28 29 30 26 4XZ 0.00019 27 4YZ 0.00000 0.00019 28 8 N 1S 0.00000 0.00000 2.05813 29 2S 0.00000 0.00000 -0.11842 0.40407 30 2PX 0.00730 0.00000 0.00000 0.00000 0.50781 31 2PY 0.00000 0.00730 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.02195 -0.05160 0.00000 33 3S 0.00000 0.00000 -0.19165 0.43306 0.00000 34 3PX 0.00379 0.00000 0.00000 0.00000 0.27635 35 3PY 0.00000 0.00379 0.00000 0.00000 -0.00001 36 3PZ 0.00000 0.00000 0.01703 -0.04413 0.00000 37 4XX -0.00026 0.00007 -0.02026 0.00717 -0.01551 38 4YY 0.00026 -0.00007 -0.02026 0.00717 0.01551 39 4ZZ 0.00000 0.00000 -0.01425 -0.00658 0.00000 40 4XY 0.00008 0.00030 0.00000 0.00000 0.00496 41 4XZ 0.00057 0.00000 0.00000 0.00000 0.02773 42 4YZ 0.00000 0.00057 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.50781 32 2PZ 0.00000 0.60422 33 3S 0.00000 -0.15610 0.49009 34 3PX 0.00001 0.00000 0.00000 0.15079 35 3PY 0.27635 0.00000 0.00000 0.00000 0.15079 36 3PZ 0.00000 0.41877 -0.11810 0.00000 0.00000 37 4XX 0.00429 0.00137 0.00810 -0.00836 0.00231 38 4YY -0.00429 0.00137 0.00810 0.00836 -0.00231 39 4ZZ 0.00000 0.01019 -0.00919 0.00000 0.00000 40 4XY 0.01791 0.00000 0.00000 0.00267 0.00966 41 4XZ 0.00000 0.00000 0.00000 0.01473 0.00000 42 4YZ 0.02773 0.00000 0.00000 0.00000 0.01473 36 37 38 39 40 36 3PZ 0.29062 37 4XX 0.00076 0.00083 38 4YY 0.00076 -0.00022 0.00083 39 4ZZ 0.00736 0.00003 0.00003 0.00055 40 4XY 0.00000 0.00000 0.00000 0.00000 0.00070 41 4XZ 0.00000 -0.00092 0.00092 0.00000 0.00029 42 4YZ 0.00000 0.00025 -0.00025 0.00000 0.00106 41 42 41 4XZ 0.00184 42 4YZ 0.00000 0.00184 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20081 2 2S 0.06124 0.05658 3 2 H 1S -0.00097 -0.00610 0.20081 4 2S -0.00610 -0.00723 0.06124 0.05658 5 3 H 1S -0.00097 -0.00610 -0.00097 -0.00610 0.20081 6 2S -0.00610 -0.00723 -0.00610 -0.00723 0.06124 7 4 H 1S 0.00000 0.00027 0.00000 -0.00017 0.00000 8 2S 0.00021 0.00284 -0.00035 -0.00097 -0.00036 9 5 H 1S 0.00000 -0.00017 0.00000 0.00027 0.00000 10 2S -0.00036 -0.00098 0.00021 0.00284 -0.00035 11 6 H 1S 0.00000 -0.00017 0.00000 -0.00017 0.00000 12 2S -0.00035 -0.00097 -0.00036 -0.00098 0.00021 13 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 2S -0.00013 0.00075 -0.00013 0.00075 -0.00013 15 2PX -0.00032 -0.00259 -0.00011 -0.00087 -0.00006 16 2PY 0.00000 -0.00002 -0.00022 -0.00175 -0.00027 17 2PZ -0.00048 -0.00433 -0.00048 -0.00433 -0.00048 18 3S -0.00035 0.00305 -0.00035 0.00305 -0.00035 19 3PX -0.00218 -0.00478 -0.00073 -0.00160 -0.00039 20 3PY -0.00002 -0.00004 -0.00147 -0.00322 -0.00181 21 3PZ -0.00087 -0.00241 -0.00087 -0.00241 -0.00087 22 4XX 0.00002 0.00045 0.00000 0.00010 0.00000 23 4YY 0.00000 -0.00005 0.00001 0.00027 0.00001 24 4ZZ 0.00000 -0.00054 0.00000 -0.00054 0.00000 25 4XY 0.00000 0.00000 0.00001 0.00004 0.00001 26 4XZ 0.00006 0.00015 0.00002 0.00005 0.00001 27 4YZ 0.00000 0.00000 0.00004 0.00010 0.00005 28 8 N 1S -0.00157 0.00040 -0.00157 0.00040 -0.00157 29 2S 0.02558 -0.00581 0.02558 -0.00581 0.02558 30 2PX 0.08324 0.02673 0.02782 0.00894 0.01481 31 2PY 0.00068 0.00022 0.05610 0.01801 0.06910 32 2PZ 0.01176 0.00463 0.01176 0.00463 0.01176 33 3S 0.03553 -0.01976 0.03553 -0.01976 0.03553 34 3PX 0.07721 0.03947 0.02581 0.01320 0.01374 35 3PY 0.00063 0.00032 0.05203 0.02660 0.06409 36 3PZ 0.01352 0.00898 0.01352 0.00898 0.01352 37 4XX 0.00515 0.00213 -0.00017 -0.00071 -0.00069 38 4YY -0.00094 -0.00189 0.00192 0.00067 0.00332 39 4ZZ 0.00007 0.00063 0.00007 0.00063 0.00007 40 4XY 0.00009 0.00001 0.00255 0.00029 0.00167 41 4XZ 0.00338 0.00041 0.00113 0.00014 0.00060 42 4YZ 0.00003 0.00000 0.00228 0.00028 0.00281 6 7 8 9 10 6 2S 0.05658 7 4 H 1S -0.00017 0.20483 8 2S -0.00098 0.14514 0.24041 9 5 H 1S -0.00017 -0.00010 -0.00299 0.20483 10 2S -0.00097 -0.00299 -0.01391 0.14514 0.24041 11 6 H 1S 0.00027 -0.00010 -0.00299 -0.00010 -0.00299 12 2S 0.00284 -0.00299 -0.01391 -0.00299 -0.01391 13 7 B 1S 0.00000 -0.00162 -0.00424 -0.00162 -0.00424 14 2S 0.00075 0.02470 0.04137 0.02470 0.04137 15 2PX -0.00046 0.07781 0.08150 0.02611 0.02735 16 2PY -0.00215 0.00065 0.00068 0.05235 0.05483 17 2PZ -0.00433 0.00488 0.00501 0.00488 0.00501 18 3S 0.00305 0.02444 0.04539 0.02444 0.04539 19 3PX -0.00085 0.03979 0.06135 0.01335 0.02059 20 3PY -0.00397 0.00033 0.00051 0.02677 0.04128 21 3PZ -0.00241 0.00137 0.00195 0.00137 0.00195 22 4XX 0.00003 0.00868 0.00987 0.00061 0.00084 23 4YY 0.00035 -0.00051 -0.00253 0.00374 0.00505 24 4ZZ -0.00054 -0.00068 -0.00240 -0.00068 -0.00240 25 4XY 0.00003 0.00015 0.00006 0.00396 0.00151 26 4XZ 0.00003 0.00060 0.00023 0.00020 0.00008 27 4YZ 0.00013 0.00000 0.00000 0.00040 0.00015 28 8 N 1S 0.00040 0.00000 0.00008 0.00000 0.00008 29 2S -0.00581 -0.00003 -0.00153 -0.00003 -0.00153 30 2PX 0.00476 -0.00003 -0.00072 -0.00001 -0.00024 31 2PY 0.02219 0.00000 -0.00001 -0.00002 -0.00048 32 2PZ 0.00463 -0.00007 -0.00243 -0.00007 -0.00243 33 3S -0.01976 -0.00164 -0.00947 -0.00164 -0.00947 34 3PX 0.00702 -0.00012 -0.00075 -0.00004 -0.00025 35 3PY 0.03277 0.00000 -0.00001 -0.00008 -0.00050 36 3PZ 0.00898 -0.00201 -0.00987 -0.00201 -0.00987 37 4XX -0.00129 0.00000 0.00010 0.00000 -0.00010 38 4YY 0.00135 0.00000 -0.00017 0.00000 0.00000 39 4ZZ 0.00063 0.00002 0.00033 0.00002 0.00033 40 4XY 0.00019 0.00000 0.00000 0.00000 0.00003 41 4XZ 0.00007 0.00004 0.00035 0.00001 0.00012 42 4YZ 0.00034 0.00000 0.00000 0.00003 0.00024 11 12 13 14 15 11 6 H 1S 0.20483 12 2S 0.14514 0.24041 13 7 B 1S -0.00162 -0.00424 2.04277 14 2S 0.02470 0.04137 0.00066 0.17379 15 2PX 0.01377 0.01443 0.00000 0.00000 0.29048 16 2PY 0.06469 0.06776 0.00000 0.00000 0.00000 17 2PZ 0.00488 0.00501 0.00000 0.00000 0.00000 18 3S 0.02444 0.04539 -0.02563 0.10097 0.00000 19 3PX 0.00704 0.01086 0.00000 0.00000 0.07846 20 3PY 0.03308 0.05101 0.00000 0.00000 0.00000 21 3PZ 0.00137 0.00195 0.00000 0.00000 0.00000 22 4XX -0.00017 -0.00089 -0.00215 0.00625 0.00000 23 4YY 0.00590 0.00730 -0.00215 0.00625 0.00000 24 4ZZ -0.00068 -0.00240 -0.00152 -0.00341 0.00000 25 4XY 0.00258 0.00098 0.00000 0.00000 0.00000 26 4XZ 0.00011 0.00004 0.00000 0.00000 0.00000 27 4YZ 0.00050 0.00019 0.00000 0.00000 0.00000 28 8 N 1S 0.00000 0.00008 0.00000 -0.00004 0.00000 29 2S -0.00003 -0.00153 -0.00001 0.00028 0.00000 30 2PX 0.00000 -0.00013 0.00000 0.00000 -0.00032 31 2PY -0.00002 -0.00060 0.00000 0.00000 0.00000 32 2PZ -0.00007 -0.00243 -0.00021 0.00754 0.00000 33 3S -0.00164 -0.00947 0.00027 -0.00528 0.00000 34 3PX -0.00002 -0.00013 0.00000 0.00000 0.00143 35 3PY -0.00010 -0.00063 0.00000 0.00000 0.00000 36 3PZ -0.00201 -0.00987 -0.00285 0.01778 0.00000 37 4XX 0.00000 -0.00013 0.00000 -0.00008 0.00000 38 4YY 0.00000 0.00005 0.00000 -0.00008 0.00000 39 4ZZ 0.00002 0.00033 -0.00005 0.00086 0.00000 40 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 41 4XZ 0.00001 0.00006 0.00000 0.00000 0.00101 42 4YZ 0.00003 0.00029 0.00000 0.00000 0.00000 16 17 18 19 20 16 2PY 0.29048 17 2PZ 0.00000 0.12356 18 3S 0.00000 0.00000 0.09706 19 3PX 0.00000 0.00000 0.00000 0.05568 20 3PY 0.07846 0.00000 0.00000 0.00000 0.05568 21 3PZ 0.00000 0.01410 0.00000 0.00000 0.00000 22 4XX 0.00000 0.00000 0.00595 0.00000 0.00000 23 4YY 0.00000 0.00000 0.00595 0.00000 0.00000 24 4ZZ 0.00000 0.00000 -0.00389 0.00000 0.00000 25 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 26 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 8 N 1S 0.00000 -0.00096 0.00032 0.00000 0.00000 29 2S 0.00000 0.01658 -0.00586 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 -0.00310 0.00000 31 2PY -0.00032 0.00000 0.00000 0.00000 -0.00310 32 2PZ 0.00000 0.04357 -0.00132 0.00000 0.00000 33 3S 0.00000 0.04565 -0.02460 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 -0.00433 0.00000 35 3PY 0.00143 0.00000 0.00000 0.00000 -0.00433 36 3PZ 0.00000 0.05785 -0.00569 0.00000 0.00000 37 4XX 0.00000 0.00017 -0.00025 0.00000 0.00000 38 4YY 0.00000 0.00017 -0.00025 0.00000 0.00000 39 4ZZ 0.00000 -0.00212 0.00116 0.00000 0.00000 40 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 41 4XZ 0.00000 0.00000 0.00000 0.00058 0.00000 42 4YZ 0.00101 0.00000 0.00000 0.00000 0.00058 21 22 23 24 25 21 3PZ 0.00443 22 4XX 0.00000 0.00240 23 4YY 0.00000 0.00005 0.00240 24 4ZZ 0.00000 -0.00039 -0.00039 0.00257 25 4XY 0.00000 0.00000 0.00000 0.00000 0.00150 26 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 8 N 1S -0.00042 0.00000 0.00000 -0.00014 0.00000 29 2S 0.00461 -0.00014 -0.00014 0.00376 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00522 -0.00042 -0.00042 0.00690 0.00000 33 3S 0.01352 -0.00179 -0.00179 0.00863 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00672 -0.00305 -0.00305 0.00889 0.00000 37 4XX 0.00007 0.00000 0.00000 0.00004 0.00000 38 4YY 0.00007 0.00000 0.00000 0.00004 0.00000 39 4ZZ -0.00049 0.00004 0.00004 -0.00035 0.00000 40 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 41 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4XZ 0.00019 27 4YZ 0.00000 0.00019 28 8 N 1S 0.00000 0.00000 2.05813 29 2S 0.00000 0.00000 -0.02632 0.40407 30 2PX 0.00055 0.00000 0.00000 0.00000 0.50781 31 2PY 0.00000 0.00055 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 -0.03294 0.33584 0.00000 34 3PX 0.00074 0.00000 0.00000 0.00000 0.14351 35 3PY 0.00000 0.00074 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4XX 0.00000 0.00000 -0.00102 0.00456 0.00000 38 4YY 0.00000 0.00000 -0.00102 0.00456 0.00000 39 4ZZ 0.00000 0.00000 -0.00072 -0.00419 0.00000 40 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 41 4XZ -0.00011 0.00000 0.00000 0.00000 0.00000 42 4YZ 0.00000 -0.00011 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.50781 32 2PZ 0.00000 0.60422 33 3S 0.00000 0.00000 0.49009 34 3PX 0.00000 0.00000 0.00000 0.15079 35 3PY 0.14351 0.00000 0.00000 0.00000 0.15079 36 3PZ 0.00000 0.21747 0.00000 0.00000 0.00000 37 4XX 0.00000 0.00000 0.00543 0.00000 0.00000 38 4YY 0.00000 0.00000 0.00543 0.00000 0.00000 39 4ZZ 0.00000 0.00000 -0.00616 0.00000 0.00000 40 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 41 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.29062 37 4XX 0.00000 0.00083 38 4YY 0.00000 -0.00007 0.00083 39 4ZZ 0.00000 0.00001 0.00001 0.00055 40 4XY 0.00000 0.00000 0.00000 0.00000 0.00070 41 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 41 4XZ 0.00184 42 4YZ 0.00000 0.00184 Gross orbital populations: 1 1 1 H 1S 0.49749 2 2S 0.13810 3 2 H 1S 0.49749 4 2S 0.13810 5 3 H 1S 0.49749 6 2S 0.13810 7 4 H 1S 0.52047 8 2S 0.56679 9 5 H 1S 0.52047 10 2S 0.56679 11 6 H 1S 0.52047 12 2S 0.56679 13 7 B 1S 1.99157 14 2S 0.50555 15 2PX 0.60763 16 2PY 0.60763 17 2PZ 0.31378 18 3S 0.36148 19 3PX 0.26975 20 3PY 0.26975 21 3PZ 0.04791 22 4XX 0.02630 23 4YY 0.02630 24 4ZZ 0.00986 25 4XY 0.01083 26 4XZ 0.00294 27 4YZ 0.00294 28 8 N 1S 1.99159 29 2S 0.79226 30 2PX 0.81361 31 2PY 0.81361 32 2PZ 0.92421 33 3S 0.84626 34 3PX 0.46725 35 3PY 0.46725 36 3PZ 0.61655 37 4XX 0.01399 38 4YY 0.01399 39 4ZZ -0.00824 40 4XY 0.00558 41 4XZ 0.00966 42 4YZ 0.00966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.379882 -0.020397 -0.020397 0.003311 -0.001503 -0.001492 2 H -0.020397 0.379882 -0.020397 -0.001492 0.003311 -0.001503 3 H -0.020397 -0.020397 0.379882 -0.001503 -0.001492 0.003311 4 H 0.003311 -0.001492 -0.001503 0.735520 -0.020000 -0.020000 5 H -0.001503 0.003311 -0.001492 -0.020000 0.735520 -0.020000 6 H -0.001492 -0.001503 0.003311 -0.020000 -0.020000 0.735520 7 B -0.014640 -0.014640 -0.014640 0.419335 0.419335 0.419335 8 N 0.310823 0.310823 0.310823 -0.027911 -0.027911 -0.027911 7 8 1 H -0.014640 0.310823 2 H -0.014640 0.310823 3 H -0.014640 0.310823 4 H 0.419335 -0.027911 5 H 0.419335 -0.027911 6 H 0.419335 -0.027911 7 B 3.658343 0.181788 8 N 0.181788 6.746716 Mulliken atomic charges: 1 1 H 0.364413 2 H 0.364413 3 H 0.364413 4 H -0.087260 5 H -0.087260 6 H -0.087260 7 B -0.054216 8 N -0.777241 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315997 8 N 0.315997 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 118.1288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6015 Tot= 5.6015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5877 YY= -15.5877 ZZ= -16.1498 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1874 YY= 0.1874 ZZ= -0.3747 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5236 YYY= -0.4235 ZZZ= 18.4751 XYY= 1.5236 XXY= 0.4235 XXZ= 8.1348 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1348 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.1653 YYYY= -34.1653 ZZZZ= -106.9351 XXXY= 0.0000 XXXZ= -0.7374 YYYX= 0.0000 YYYZ= -0.2021 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.3884 XXZZ= -23.5228 YYZZ= -23.5228 XXYZ= 0.2021 YYXZ= 0.7374 ZZXY= 0.0000 N-N= 4.039624091679D+01 E-N=-2.728314656891D+02 KE= 8.234416145859D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413908 21.955990 2 O -6.674920 10.799491 3 O -0.947719 1.836359 4 O -0.549277 1.352001 5 O -0.549277 1.352001 6 O -0.503878 1.216295 7 O -0.346628 1.213365 8 O -0.267244 0.723289 9 O -0.267244 0.723289 10 V 0.027433 1.060774 11 V 0.104410 1.061752 12 V 0.104410 1.061752 13 V 0.186266 1.074286 14 V 0.221711 0.667067 15 V 0.221711 0.667067 16 V 0.249475 1.206306 17 V 0.460297 1.403829 18 V 0.460297 1.403829 19 V 0.484266 1.672986 20 V 0.665294 1.734214 21 V 0.665294 1.734214 22 V 0.673226 2.061584 23 V 0.802963 2.145594 24 V 0.838419 3.167943 25 V 0.838419 3.167943 26 V 0.901776 2.567777 27 V 0.971560 2.154814 28 V 0.971560 2.154814 29 V 1.010717 2.372372 30 V 1.308316 2.257178 31 V 1.308316 2.257178 32 V 1.442804 2.606928 33 V 1.690226 2.911738 34 V 1.769664 2.898489 35 V 1.769664 2.898489 36 V 1.900754 2.998599 37 V 1.900754 2.998599 38 V 2.323723 3.772583 39 V 2.323723 3.772583 40 V 2.389266 3.821658 41 V 3.550165 8.121124 42 V 3.762927 9.725206 Total kinetic energy from orbitals= 8.234416145859D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ab pop Storage needed: 5544 in NPA, 7261 in NBO ( 33554198 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56831 0.09877 2 H 1 S Ryd( 2S) 0.00118 0.54557 3 H 2 S Val( 1S) 0.56831 0.09877 4 H 2 S Ryd( 2S) 0.00118 0.54557 5 H 3 S Val( 1S) 0.56831 0.09877 6 H 3 S Ryd( 2S) 0.00118 0.54557 7 H 4 S Val( 1S) 1.06037 0.04350 8 H 4 S Ryd( 2S) 0.00013 0.80094 9 H 5 S Val( 1S) 1.06037 0.04350 10 H 5 S Ryd( 2S) 0.00013 0.80094 11 H 6 S Val( 1S) 1.06037 0.04350 12 H 6 S Ryd( 2S) 0.00013 0.80094 13 B 7 S Cor( 1S) 1.99948 -6.58978 14 B 7 S Val( 2S) 0.85086 0.04193 15 B 7 S Ryd( 3S) 0.00024 0.80606 16 B 7 S Ryd( 4S) 0.00001 3.53085 17 B 7 px Val( 2p) 0.95134 0.11446 18 B 7 px Ryd( 3p) 0.00102 0.44958 19 B 7 py Val( 2p) 0.95134 0.11446 20 B 7 py Ryd( 3p) 0.00102 0.44958 21 B 7 pz Val( 2p) 0.40391 0.09539 22 B 7 pz Ryd( 3p) 0.00142 0.48306 23 B 7 dxy Ryd( 3d) 0.00114 1.68728 24 B 7 dxz Ryd( 3d) 0.00010 1.52941 25 B 7 dyz Ryd( 3d) 0.00010 1.52941 26 B 7 dx2y2 Ryd( 3d) 0.00114 1.68728 27 B 7 dz2 Ryd( 3d) 0.00154 1.84167 28 N 8 S Cor( 1S) 1.99972 -14.26294 29 N 8 S Val( 2S) 1.43644 -0.67107 30 N 8 S Ryd( 3S) 0.00100 1.39229 31 N 8 S Ryd( 4S) 0.00000 3.67389 32 N 8 px Val( 2p) 1.43762 -0.28129 33 N 8 px Ryd( 3p) 0.00045 0.76163 34 N 8 py Val( 2p) 1.43762 -0.28129 35 N 8 py Ryd( 3p) 0.00045 0.76163 36 N 8 pz Val( 2p) 1.62523 -0.30269 37 N 8 pz Ryd( 3p) 0.00319 0.79922 38 N 8 dxy Ryd( 3d) 0.00041 2.03758 39 N 8 dxz Ryd( 3d) 0.00137 1.85763 40 N 8 dyz Ryd( 3d) 0.00137 1.85763 41 N 8 dx2y2 Ryd( 3d) 0.00041 2.03758 42 N 8 dz2 Ryd( 3d) 0.00008 2.16295 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43051 0.00000 0.56831 0.00118 0.56949 H 2 0.43051 0.00000 0.56831 0.00118 0.56949 H 3 0.43051 0.00000 0.56831 0.00118 0.56949 H 4 -0.06050 0.00000 1.06037 0.00013 1.06050 H 5 -0.06050 0.00000 1.06037 0.00013 1.06050 H 6 -0.06050 0.00000 1.06037 0.00013 1.06050 B 7 -0.16465 1.99948 3.15744 0.00773 5.16465 N 8 -0.94538 1.99972 5.93691 0.00874 7.94538 ======================================================================= * Total * 0.00000 3.99921 13.98040 0.02040 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.98040 ( 99.8600% of 14) Natural Minimal Basis 17.97960 ( 99.8867% of 18) Natural Rydberg Basis 0.02040 ( 0.1133% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 0.57) H 3 1S( 0.57) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.50) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95625 0.04375 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95705 ( 99.693% of 14) ================== ============================ Total Lewis 17.95625 ( 99.757% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00795 ( 0.044% of 18) ================== ============================ Total non-Lewis 0.04375 ( 0.243% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99675) BD ( 1) H 1 - N 8 ( 28.17%) 0.5307* H 1 s(100.00%) -1.0000 0.0016 ( 71.83%) 0.8475* N 8 s( 21.46%)p 3.66( 78.47%)d 0.00( 0.07%) 0.0000 -0.4631 0.0079 0.0002 0.8126 0.0143 -0.0733 -0.0013 -0.3446 -0.0042 0.0024 0.0224 -0.0020 -0.0134 0.0031 2. (1.99675) BD ( 1) H 2 - N 8 ( 28.17%) 0.5307* H 2 s(100.00%) 1.0000 -0.0016 ( 71.83%) 0.8475* N 8 s( 21.46%)p 3.66( 78.47%)d 0.00( 0.07%) 0.0000 0.4631 -0.0079 -0.0002 0.4698 0.0082 0.6671 0.0117 0.3446 0.0042 0.0129 0.0130 0.0184 -0.0046 -0.0031 3. (1.99675) BD ( 1) H 3 - N 8 ( 28.17%) 0.5307* H 3 s(100.00%) -1.0000 0.0016 ( 71.83%) 0.8475* N 8 s( 21.46%)p 3.66( 78.47%)d 0.00( 0.07%) 0.0000 -0.4631 0.0079 0.0002 -0.3428 -0.0060 0.7404 0.0130 -0.3446 -0.0042 0.0104 -0.0095 0.0204 0.0088 0.0031 4. (1.99078) BD ( 1) H 4 - B 7 ( 53.22%) 0.7295* H 4 s(100.00%) 1.0000 0.0002 ( 46.78%) 0.6840* B 7 s( 28.18%)p 2.54( 71.71%)d 0.00( 0.11%) -0.0001 0.5308 0.0031 0.0000 0.8126 -0.0074 -0.0744 0.0007 -0.2258 -0.0156 -0.0051 -0.0052 0.0005 0.0277 -0.0174 5. (1.99078) BD ( 1) H 5 - B 7 ( 53.22%) 0.7295* H 5 s(100.00%) 1.0000 0.0002 ( 46.78%) 0.6840* B 7 s( 28.18%)p 2.54( 71.71%)d 0.00( 0.11%) -0.0001 0.5308 0.0031 0.0000 -0.4707 0.0043 -0.6665 0.0060 -0.2258 -0.0156 0.0265 0.0030 0.0042 -0.0094 -0.0174 6. (1.99078) BD ( 1) H 6 - B 7 ( 53.22%) 0.7295* H 6 s(100.00%) 1.0000 0.0002 ( 46.78%) 0.6840* B 7 s( 28.18%)p 2.54( 71.71%)d 0.00( 0.11%) -0.0001 0.5308 0.0031 0.0000 -0.3419 0.0031 0.7409 -0.0067 -0.2258 -0.0156 -0.0214 0.0022 -0.0047 -0.0183 -0.0174 7. (1.99447) BD ( 1) B 7 - N 8 ( 18.09%) 0.4253* B 7 s( 15.49%)p 5.44( 84.26%)d 0.02( 0.25%) -0.0001 -0.3929 0.0233 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9174 -0.0293 0.0000 0.0000 0.0000 0.0000 -0.0500 ( 81.91%) 0.9051* N 8 s( 35.58%)p 1.81( 64.42%)d 0.00( 0.00%) -0.0001 -0.5963 -0.0155 -0.0004 0.0000 0.0000 0.0000 0.0000 0.8015 -0.0422 0.0000 0.0000 0.0000 0.0000 0.0043 8. (1.99948) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99972) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00118) RY*( 1) H 1 s(100.00%) 0.0016 1.0000 11. (0.00118) RY*( 1) H 2 s(100.00%) 0.0016 1.0000 12. (0.00118) RY*( 1) H 3 s(100.00%) 0.0016 1.0000 13. (0.00013) RY*( 1) H 4 s(100.00%) -0.0002 1.0000 14. (0.00013) RY*( 1) H 5 s(100.00%) -0.0002 1.0000 15. (0.00013) RY*( 1) H 6 s(100.00%) -0.0002 1.0000 16. (0.00104) RY*( 1) B 7 s( 0.00%)p 1.00( 92.36%)d 0.08( 7.64%) 0.0000 0.0000 0.0000 0.0000 0.0149 0.9609 -0.0001 -0.0045 0.0000 0.0000 0.0354 0.2419 -0.0012 -0.1291 0.0000 17. (0.00104) RY*( 2) B 7 s( 0.00%)p 1.00( 92.36%)d 0.08( 7.64%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0045 0.0149 0.9609 0.0000 0.0000 0.1291 0.0012 0.2419 0.0354 0.0000 18. (0.00071) RY*( 3) B 7 s( 1.53%)p62.32( 95.33%)d 2.05( 3.14%) 0.0000 0.0141 -0.0586 0.1080 0.0000 0.0000 0.0000 0.0000 -0.0484 0.9752 0.0000 0.0000 0.0000 0.0000 0.1772 19. (0.00002) RY*( 4) B 7 s( 99.56%)p 0.00( 0.35%)d 0.00( 0.09%) 20. (0.00000) RY*( 5) B 7 s( 98.80%)p 0.01( 1.20%)d 0.00( 0.00%) 21. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 2.01%)d48.82( 97.99%) 22. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.96%)d15.77( 94.04%) 23. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 5.76%)d16.36( 94.24%) 24. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.80%)d54.45( 98.20%) 25. (0.00000) RY*(10) B 7 s( 0.08%)p46.18( 3.49%)d99.99( 96.43%) 26. (0.00047) RY*( 1) N 8 s( 60.52%)p 0.61( 36.93%)d 0.04( 2.55%) 0.0000 -0.0186 0.7761 -0.0504 0.0000 0.0000 0.0000 0.0000 0.0340 0.6068 0.0000 0.0000 0.0000 0.0000 -0.1596 27. (0.00035) RY*( 2) N 8 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 0.0000 0.0000 0.0000 0.0000 -0.0298 -0.0492 0.0000 0.0006 0.0000 0.0000 0.0611 0.9723 0.0007 -0.2180 0.0000 28. (0.00035) RY*( 3) N 8 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0298 -0.0492 0.0000 0.0000 0.2180 -0.0007 0.9723 0.0611 0.0000 29. (0.00003) RY*( 4) N 8 s( 38.37%)p 1.61( 61.63%)d 0.00( 0.00%) 30. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.01%) 31. (0.00000) RY*( 6) N 8 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 32. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 33. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 34. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 35. (0.00000) RY*(10) N 8 s( 1.50%)p 0.71( 1.06%)d65.03( 97.44%) 36. (0.00816) BD*( 1) H 1 - N 8 ( 71.83%) 0.8475* H 1 s(100.00%) -1.0000 0.0016 ( 28.17%) -0.5307* N 8 s( 21.46%)p 3.66( 78.47%)d 0.00( 0.07%) 0.0000 -0.4631 0.0079 0.0002 0.8126 0.0143 -0.0733 -0.0013 -0.3446 -0.0042 0.0024 0.0224 -0.0020 -0.0134 0.0031 37. (0.00816) BD*( 1) H 2 - N 8 ( 71.83%) 0.8475* H 2 s(100.00%) 1.0000 -0.0016 ( 28.17%) -0.5307* N 8 s( 21.46%)p 3.66( 78.47%)d 0.00( 0.07%) 0.0000 0.4631 -0.0079 -0.0002 0.4698 0.0082 0.6671 0.0117 0.3446 0.0042 0.0129 0.0130 0.0184 -0.0046 -0.0031 38. (0.00816) BD*( 1) H 3 - N 8 ( 71.83%) 0.8475* H 3 s(100.00%) -1.0000 0.0016 ( 28.17%) -0.5307* N 8 s( 21.46%)p 3.66( 78.47%)d 0.00( 0.07%) 0.0000 -0.4631 0.0079 0.0002 -0.3428 -0.0060 0.7404 0.0130 -0.3446 -0.0042 0.0104 -0.0095 0.0204 0.0088 0.0031 39. (0.00203) BD*( 1) H 4 - B 7 ( 46.78%) 0.6840* H 4 s(100.00%) -1.0000 -0.0002 ( 53.22%) -0.7295* B 7 s( 28.18%)p 2.54( 71.71%)d 0.00( 0.11%) 0.0001 -0.5308 -0.0031 0.0000 -0.8126 0.0074 0.0744 -0.0007 0.2258 0.0156 0.0051 0.0052 -0.0005 -0.0277 0.0174 40. (0.00203) BD*( 1) H 5 - B 7 ( 46.78%) 0.6840* H 5 s(100.00%) -1.0000 -0.0002 ( 53.22%) -0.7295* B 7 s( 28.18%)p 2.54( 71.71%)d 0.00( 0.11%) 0.0001 -0.5308 -0.0031 0.0000 0.4707 -0.0043 0.6665 -0.0060 0.2258 0.0156 -0.0265 -0.0030 -0.0042 0.0094 0.0174 41. (0.00203) BD*( 1) H 6 - B 7 ( 46.78%) 0.6840* H 6 s(100.00%) -1.0000 -0.0002 ( 53.22%) -0.7295* B 7 s( 28.18%)p 2.54( 71.71%)d 0.00( 0.11%) 0.0001 -0.5308 -0.0031 0.0000 0.3419 -0.0031 -0.7409 0.0067 0.2258 0.0156 0.0214 -0.0022 0.0047 0.0183 0.0174 42. (0.00524) BD*( 1) B 7 - N 8 ( 81.91%) 0.9051* B 7 s( 15.49%)p 5.44( 84.26%)d 0.02( 0.25%) -0.0001 -0.3929 0.0233 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9174 -0.0293 0.0000 0.0000 0.0000 0.0000 -0.0500 ( 18.09%) -0.4253* N 8 s( 35.58%)p 1.81( 64.42%)d 0.00( 0.00%) -0.0001 -0.5963 -0.0155 -0.0004 0.0000 0.0000 0.0000 0.0000 0.8015 -0.0422 0.0000 0.0000 0.0000 0.0000 0.0043 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 8 111.1 354.8 -- -- -- 67.2 174.8 1.7 2. BD ( 1) H 2 - N 8 111.1 234.8 -- -- -- 67.2 54.8 1.7 3. BD ( 1) H 3 - N 8 111.1 114.8 -- -- -- 67.2 294.8 1.7 4. BD ( 1) H 4 - B 7 75.4 174.8 -- -- -- 106.6 354.8 2.1 5. BD ( 1) H 5 - B 7 75.4 54.8 -- -- -- 106.6 234.8 2.1 6. BD ( 1) H 6 - B 7 75.4 294.8 -- -- -- 106.6 114.8 2.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 16. RY*( 1) B 7 0.53 1.22 0.023 1. BD ( 1) H 1 - N 8 / 42. BD*( 1) B 7 - N 8 0.79 0.94 0.024 2. BD ( 1) H 2 - N 8 / 42. BD*( 1) B 7 - N 8 0.79 0.94 0.024 3. BD ( 1) H 3 - N 8 / 42. BD*( 1) B 7 - N 8 0.79 0.94 0.024 4. BD ( 1) H 4 - B 7 / 36. BD*( 1) H 1 - N 8 2.16 0.75 0.036 4. BD ( 1) H 4 - B 7 / 42. BD*( 1) B 7 - N 8 0.55 0.61 0.016 5. BD ( 1) H 5 - B 7 / 37. BD*( 1) H 2 - N 8 2.16 0.75 0.036 5. BD ( 1) H 5 - B 7 / 42. BD*( 1) B 7 - N 8 0.55 0.61 0.016 6. BD ( 1) H 6 - B 7 / 38. BD*( 1) H 3 - N 8 2.16 0.75 0.036 6. BD ( 1) H 6 - B 7 / 42. BD*( 1) B 7 - N 8 0.55 0.61 0.016 7. BD ( 1) B 7 - N 8 / 36. BD*( 1) H 1 - N 8 1.44 1.01 0.034 7. BD ( 1) B 7 - N 8 / 37. BD*( 1) H 2 - N 8 1.44 1.01 0.034 7. BD ( 1) B 7 - N 8 / 38. BD*( 1) H 3 - N 8 1.44 1.01 0.034 8. CR ( 1) B 7 / 42. BD*( 1) B 7 - N 8 0.99 6.86 0.074 9. CR ( 1) N 8 / 18. RY*( 3) B 7 0.95 14.83 0.106 9. CR ( 1) N 8 / 42. BD*( 1) B 7 - N 8 0.53 14.53 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99675 -0.67584 42(g),16(v) 2. BD ( 1) H 2 - N 8 1.99675 -0.67584 42(g) 3. BD ( 1) H 3 - N 8 1.99675 -0.67584 42(g) 4. BD ( 1) H 4 - B 7 1.99078 -0.33971 36(v),42(g) 5. BD ( 1) H 5 - B 7 1.99078 -0.33971 37(v),42(g) 6. BD ( 1) H 6 - B 7 1.99078 -0.33971 38(v),42(g) 7. BD ( 1) B 7 - N 8 1.99447 -0.59905 36(g),37(g),38(g) 8. CR ( 1) B 7 1.99948 -6.58984 42(g) 9. CR ( 1) N 8 1.99972 -14.26281 18(v),42(g) 10. RY*( 1) H 1 0.00118 0.54453 11. RY*( 1) H 2 0.00118 0.54453 12. RY*( 1) H 3 0.00118 0.54453 13. RY*( 1) H 4 0.00013 0.80086 14. RY*( 1) H 5 0.00013 0.80086 15. RY*( 1) H 6 0.00013 0.80086 16. RY*( 1) B 7 0.00104 0.54808 17. RY*( 2) B 7 0.00104 0.54808 18. RY*( 3) B 7 0.00071 0.56229 19. RY*( 4) B 7 0.00002 0.80365 20. RY*( 5) B 7 0.00000 3.49446 21. RY*( 6) B 7 0.00000 1.64830 22. RY*( 7) B 7 0.00000 1.46914 23. RY*( 8) B 7 0.00000 1.46452 24. RY*( 9) B 7 0.00000 1.64369 25. RY*( 10) B 7 0.00000 1.78269 26. RY*( 1) N 8 0.00047 1.24516 27. RY*( 2) N 8 0.00035 1.99887 28. RY*( 3) N 8 0.00035 1.99887 29. RY*( 4) N 8 0.00003 0.94142 30. RY*( 5) N 8 0.00000 3.67781 31. RY*( 6) N 8 0.00000 1.89532 32. RY*( 7) N 8 0.00000 0.75799 33. RY*( 8) N 8 0.00000 0.75800 34. RY*( 9) N 8 0.00000 1.89532 35. RY*( 10) N 8 0.00000 2.17100 36. BD*( 1) H 1 - N 8 0.00816 0.40741 37. BD*( 1) H 2 - N 8 0.00816 0.40741 38. BD*( 1) H 3 - N 8 0.00816 0.40741 39. BD*( 1) H 4 - B 7 0.00203 0.48250 40. BD*( 1) H 5 - B 7 0.00203 0.48250 41. BD*( 1) H 6 - B 7 0.00203 0.48250 42. BD*( 1) B 7 - N 8 0.00524 0.26750 ------------------------------- Total Lewis 17.95625 ( 99.7569%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00795 ( 0.0442%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CH-LAPTOP-23|SP|RB3LYP|6-31G(d)|B1H6N1|LO07|09-Dec-2009|0||# b3lyp/6-31g(d) pop=(nbo,full) geom=connectivity||ab pop||0,1|H,0,-0.08 5497,-0.947756,1.098838|H,0,-0.778032,0.54792,1.098838|H,0,0.863529,0. 399836,1.098838|H,0,0.106934,1.167962,-1.241926|H,0,0.958018,-0.676588 ,-1.241926|H,0,-1.064952,-0.491373,-1.241926|B,0,0.,0.,-0.937442|N,0,0 .,0.,0.730924||Version=IA32W-G09RevA.02|State=1-A|HF=-83.2132061|RMSD= 4.561e-009|Dipole=0.,0.,2.2038088|Quadrupole=0.1392994,0.1392994,-0.27 85987,0.,0.,0.|PG=C03 [C3(B1N1),X(H6)]||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 11:05:44 2009.