Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6996. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2018 ****************************************** %chk=H:\Inorganic Com Lab (Yr2)\AL_NH3BH3_opt_631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt rb3lyp/6-31g(d,p) scrf=check guess=tcheck geom=connectivity pop= full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,71=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------ Ammonia-Borane Opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48424 0.8182 H 1.0968 -0.46646 -0.82846 B -0.9368 0. 0. N 0.73127 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 estimate D2E/DX2 ! ! R2 R(2,7) 1.21 estimate D2E/DX2 ! ! R3 R(3,7) 1.21 estimate D2E/DX2 ! ! R4 R(4,8) 1.0186 estimate D2E/DX2 ! ! R5 R(5,8) 1.0186 estimate D2E/DX2 ! ! R6 R(6,8) 1.0186 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.8743 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8743 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5972 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.8741 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5968 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5969 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8686 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8685 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0294 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8685 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0303 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0301 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9998 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0003 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9999 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9998 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9997 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9996 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241757 -1.170915 -0.012641 2 1 0 -1.241748 0.574512 1.020363 3 1 0 -1.241750 0.596407 -1.007720 4 1 0 1.096789 0.950708 0.010261 5 1 0 1.096802 -0.484236 0.818201 6 1 0 1.096800 -0.466462 -0.828463 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028203 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575002 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 B 1.210041 1.210041 1.210040 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018604 6 7 8 6 H 0.000000 7 B 2.244875 0.000000 8 N 1.018603 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -0.017817 1.137186 1.272656 2 1 0 -1.003728 -0.634651 1.225924 3 1 0 1.024214 -0.602223 1.225340 4 1 0 0.014405 -0.920952 -1.121845 5 1 0 -0.831656 0.491329 -1.083447 6 1 0 0.814893 0.517662 -1.083921 7 5 0 0.000672 -0.025067 0.936463 8 7 0 -0.000524 0.019569 -0.731003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686090 17.4993006 17.4992913 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349845697 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\Inorganic Com Lab (Yr2)\AL_NH3BH3_opt_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000003 -0.706853 -0.018931 0.707107 Ang=-180.00 deg. Keep R1 ints in memory in canonical form, NReq=2587155. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246891057 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 0.00099 0.02016 2 2S 0.00008 0.00507 0.00792 0.00095 0.01932 3 3PX 0.00000 0.00000 0.00002 0.00091 -0.00004 4 3PY -0.00001 -0.00029 -0.00132 -0.00001 -0.00043 5 3PZ 0.00002 -0.00010 -0.00087 -0.00003 -0.00060 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01796 -0.00922 7 2S 0.00008 0.00507 0.00792 -0.01721 -0.00884 8 3PX 0.00001 0.00025 0.00115 -0.00013 -0.00059 9 3PY 0.00001 0.00015 0.00071 -0.00057 0.00058 10 3PZ 0.00002 -0.00009 -0.00081 0.00051 0.00029 11 3 H 1S 0.00004 -0.00063 0.00783 0.01696 -0.01094 12 2S 0.00008 0.00507 0.00792 0.01626 -0.01049 13 3PX -0.00001 -0.00026 -0.00117 -0.00009 0.00058 14 3PY 0.00001 0.00015 0.00067 0.00063 0.00054 15 3PZ 0.00002 -0.00009 -0.00081 -0.00048 0.00034 16 4 H 1S 0.00022 0.00012 0.13830 -0.01349 -0.27370 17 2S -0.00040 0.00134 0.01201 -0.00761 -0.15440 18 3PX 0.00000 0.00000 -0.00029 0.01216 -0.00045 19 3PY -0.00008 0.00013 0.01831 -0.00026 -0.00917 20 3PZ -0.00003 0.00023 0.00577 -0.00034 -0.00678 21 5 H 1S 0.00022 0.00012 0.13830 -0.23028 0.14853 22 2S -0.00040 0.00134 0.01201 -0.12991 0.08379 23 3PX -0.00007 0.00011 0.01614 -0.00367 0.00941 24 3PY 0.00004 -0.00007 -0.00911 0.00973 0.00638 25 3PZ -0.00003 0.00022 0.00503 -0.00524 0.00371 26 6 H 1S 0.00022 0.00012 0.13830 0.24377 0.12517 27 2S -0.00040 0.00134 0.01201 0.13752 0.07061 28 3PX 0.00007 -0.00011 -0.01583 -0.00428 -0.00923 29 3PY 0.00004 -0.00007 -0.00962 -0.00920 0.00701 30 3PZ -0.00003 0.00023 0.00504 0.00558 0.00318 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00003 0.04731 -0.00309 34 2PY 0.00001 0.00004 0.00111 0.00309 0.04730 35 2PZ -0.00021 -0.00146 -0.04151 0.00005 0.00127 36 3S -0.00073 -0.02600 -0.01980 0.00000 -0.00001 37 3PX 0.00000 0.00000 0.00001 -0.00180 0.00012 38 3PY -0.00001 -0.00004 -0.00025 -0.00012 -0.00180 39 3PZ 0.00024 0.00134 0.00934 0.00000 -0.00005 40 4XX 0.00000 -0.00921 -0.00343 -0.00002 -0.00079 41 4YY 0.00000 -0.00921 -0.00342 0.00004 0.00112 42 4ZZ 0.00046 -0.00924 0.01343 -0.00001 -0.00034 43 4XY 0.00000 0.00000 0.00000 -0.00071 0.00000 44 4XZ 0.00000 0.00000 0.00001 -0.00731 0.00048 45 4YZ -0.00001 0.00000 -0.00052 -0.00047 -0.00725 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00005 0.49378 -0.03225 49 2PY 0.00002 0.00001 0.00171 0.03225 0.49360 50 2PZ -0.00085 -0.00036 -0.06392 0.00051 0.01322 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.25256 -0.01650 53 3PY -0.00001 -0.00005 0.00056 0.01650 0.25247 54 3PZ 0.00033 0.00170 -0.02085 0.00026 0.00677 55 4XX -0.00828 -0.00020 -0.00880 0.00019 0.01243 56 4YY -0.00828 -0.00020 -0.00880 -0.00016 -0.01152 57 4ZZ -0.00847 -0.00058 -0.00782 -0.00004 -0.00091 58 4XY 0.00000 0.00000 0.00000 0.01486 -0.00030 59 4XZ 0.00000 0.00000 0.00000 -0.01902 0.00125 60 4YZ 0.00001 0.00001 -0.00003 -0.00128 -0.01977 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.10019 -0.13724 0.25197 -0.10210 0.01760 2 2S 0.07595 -0.14668 0.29483 -0.11947 -0.10498 3 3PX 0.00011 -0.00010 0.00212 0.00499 0.00003 4 3PY -0.00723 0.00600 -0.00502 0.00213 -0.00179 5 3PZ -0.00315 -0.00049 -0.00473 0.00191 0.00455 6 2 H 1S 0.10019 -0.13724 -0.21440 -0.16716 0.01760 7 2S 0.07595 -0.14668 -0.25087 -0.19559 -0.10497 8 3PX 0.00628 -0.00514 -0.00549 -0.00075 0.00143 9 3PY 0.00384 -0.00306 0.00049 -0.00551 0.00073 10 3PZ -0.00286 -0.00073 0.00392 0.00290 0.00462 11 3 H 1S 0.10019 -0.13724 -0.03756 0.26926 0.01760 12 2S 0.07595 -0.14668 -0.04395 0.31506 -0.10497 13 3PX -0.00640 0.00523 0.00329 -0.00447 -0.00145 14 3PY 0.00363 -0.00289 0.00430 0.00347 0.00069 15 3PZ -0.00285 -0.00073 0.00080 -0.00481 0.00462 16 4 H 1S -0.06602 -0.04112 0.06140 -0.02488 -0.06482 17 2S -0.03296 -0.06123 0.06461 -0.02618 -0.84306 18 3PX 0.00010 0.00005 -0.00066 -0.00159 -0.00019 19 3PY -0.00634 -0.00320 0.00106 -0.00046 0.01183 20 3PZ 0.00803 0.00987 -0.00207 0.00084 0.00273 21 5 H 1S -0.06601 -0.04112 -0.00915 0.06562 -0.06482 22 2S -0.03295 -0.06123 -0.00963 0.06905 -0.84307 23 3PX -0.00535 -0.00256 -0.00096 0.00083 0.01041 24 3PY 0.00276 0.00116 -0.00142 -0.00068 -0.00585 25 3PZ 0.00827 0.00999 0.00027 -0.00226 0.00225 26 6 H 1S -0.06601 -0.04112 -0.05225 -0.04074 -0.06482 27 2S -0.03295 -0.06123 -0.05498 -0.04287 -0.84306 28 3PX 0.00526 0.00253 0.00129 -0.00012 -0.01021 29 3PY 0.00293 0.00124 -0.00051 0.00147 -0.00618 30 3PZ 0.00827 0.00999 0.00177 0.00143 0.00226 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 33 2PX -0.00005 -0.00017 0.13502 0.34915 0.00008 34 2PY 0.00198 0.00629 0.34903 -0.13497 -0.00316 35 2PZ -0.07405 -0.23485 0.00925 -0.00386 0.11807 36 3S 0.15364 -0.13998 0.00000 0.00000 0.21156 37 3PX -0.00001 -0.00004 0.05673 0.14669 0.00016 38 3PY 0.00034 0.00134 0.14664 -0.05670 -0.00598 39 3PZ -0.01271 -0.04994 0.00388 -0.00162 0.22360 40 4XX -0.00312 -0.01772 -0.01919 0.00851 -0.00123 41 4YY -0.00311 -0.01768 0.01892 -0.00840 -0.00123 42 4ZZ 0.01027 0.03160 0.00027 -0.00011 -0.00569 43 4XY 0.00000 0.00000 -0.00987 -0.02231 0.00000 44 4XZ 0.00001 0.00004 0.00190 0.00496 0.00000 45 4YZ -0.00041 -0.00152 0.00615 -0.00239 0.00014 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19938 48 2PX 0.00028 0.00027 -0.02593 -0.06704 -0.00012 49 2PY -0.01045 -0.01017 -0.06702 0.02592 0.00429 50 2PZ 0.39101 0.37993 -0.00177 0.00074 -0.16046 51 3S 0.05279 0.22895 0.00000 0.00000 1.77329 52 3PX 0.00018 0.00018 -0.00841 -0.02175 -0.00022 53 3PY -0.00659 -0.00685 -0.02175 0.00841 0.00806 54 3PZ 0.24642 0.25594 -0.00058 0.00024 -0.30123 55 4XX -0.00144 0.00033 -0.00506 0.00226 -0.04114 56 4YY -0.00143 0.00033 0.00438 -0.00198 -0.04113 57 4ZZ 0.00291 -0.01054 0.00068 -0.00028 -0.02854 58 4XY 0.00000 0.00000 -0.00273 -0.00625 0.00000 59 4XZ 0.00000 -0.00001 0.00566 0.01463 0.00001 60 4YZ -0.00013 0.00034 0.01493 -0.00578 -0.00039 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S -0.00690 0.00238 -0.04528 -0.09523 -0.04227 2 2S 0.02577 -0.00888 -0.31447 -1.73145 -0.76854 3 3PX 0.00071 0.00203 0.00007 0.00700 -0.01576 4 3PY -0.00029 0.00014 -0.00426 0.00008 -0.00027 5 3PZ -0.00339 0.00117 0.01311 -0.00016 -0.00007 6 2 H 1S 0.00139 -0.00716 -0.04528 0.08422 -0.06133 7 2S -0.00520 0.02675 -0.31446 1.53145 -1.11521 8 3PX 0.00102 0.00056 0.00336 -0.00524 -0.00714 9 3PY -0.00187 -0.00005 0.00165 0.00869 0.01197 10 3PZ 0.00063 -0.00352 0.01326 0.00037 0.00022 11 3 H 1S 0.00551 0.00478 -0.04528 0.01101 0.10360 12 2S -0.02057 -0.01786 -0.31442 0.20023 1.88388 13 3PX -0.00041 0.00103 -0.00341 0.00834 -0.00085 14 3PY -0.00146 0.00123 0.00155 0.01498 -0.00162 15 3PZ 0.00267 0.00238 0.01326 0.00041 0.00013 16 4 H 1S 0.13119 -0.04523 0.04232 0.04973 0.02207 17 2S 1.48600 -0.51229 0.43320 0.09443 0.04191 18 3PX -0.00259 -0.00774 0.00004 -0.00058 0.00130 19 3PY -0.00427 0.00133 -0.00216 -0.00046 -0.00018 20 3PZ -0.00552 0.00190 0.00393 -0.01691 -0.00750 21 5 H 1S -0.10476 -0.09100 0.04232 -0.00575 -0.05410 22 2S -1.18666 -1.03078 0.43321 -0.01092 -0.10272 23 3PX 0.00566 -0.00034 -0.00179 -0.00060 0.00095 24 3PY 0.00287 -0.00696 0.00089 -0.00134 -0.00084 25 3PZ 0.00439 0.00356 0.00402 0.00192 0.01836 26 6 H 1S -0.02643 0.13622 0.04232 -0.04398 0.03203 27 2S -0.29935 1.54307 0.43322 -0.08350 0.06081 28 3PX -0.00487 0.00309 0.00176 -0.00025 0.00108 29 3PY 0.00639 0.00382 0.00095 -0.00153 -0.00040 30 3PZ 0.00126 -0.00551 0.00402 0.01490 -0.01089 31 7 B 1S 0.00000 0.00000 0.03311 0.00001 0.00000 32 2S 0.00000 0.00000 -0.02364 -0.00001 0.00000 33 2PX -0.01106 -0.03050 0.00026 0.11842 -0.27872 34 2PY 0.03049 -0.01106 -0.00965 0.27862 0.11838 35 2PZ 0.00083 -0.00028 0.36082 0.00738 0.00336 36 3S -0.00001 0.00000 -0.16972 -0.00018 -0.00010 37 3PX 0.04789 0.13204 0.00095 0.74043 -1.74266 38 3PY -0.13200 0.04788 -0.03646 1.74205 0.74013 39 3PZ -0.00356 0.00118 1.36229 0.04610 0.02104 40 4XX -0.00395 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0.00000 0.00016 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00020 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00359 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 0.00001 0.00060 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00060 50 2PZ -0.00050 0.00742 0.00000 0.00000 0.00002 51 3S -0.00169 0.00846 0.00000 0.00000 0.00001 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00001 0.00000 0.00000 0.00077 54 3PZ -0.00333 0.00913 0.00000 0.00000 0.00001 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00031 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60299 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13187 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20254 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12930 54 3PZ 0.00000 0.00000 0.00000 0.25343 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00061 57 4ZZ 0.00010 0.00051 58 4XY 0.00000 0.00000 0.00053 59 4XZ 0.00000 0.00000 0.00000 0.00122 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58889 3 3PX 0.00108 4 3PY 0.00357 5 3PZ 0.00097 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00296 9 3PY 0.00178 10 3PZ 0.00087 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00303 14 3PY 0.00171 15 3PZ 0.00087 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00417 19 3PY 0.01309 20 3PZ 0.00672 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01110 24 3PY 0.00638 25 3PZ 0.00650 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01084 29 3PY 0.00663 30 3PZ 0.00650 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60212 35 2PZ 0.31550 36 3S 0.33513 37 3PX 0.25532 38 3PY 0.25517 39 3PZ 0.04288 40 4XX 0.01262 41 4YY 0.01240 42 4ZZ 0.00902 43 4XY 0.00977 44 4XZ 0.00261 45 4YZ 0.00305 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80886 50 2PZ 0.92295 51 3S 0.84750 52 3PX 0.43256 53 3PY 0.43267 54 3PZ 0.57277 55 4XX -0.01099 56 4YY -0.01129 57 4ZZ -0.01308 58 4XY 0.00490 59 4XZ 0.00781 60 4YZ 0.00841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766726 -0.020037 -0.020039 0.003400 -0.001439 -0.001439 2 H -0.020037 0.766716 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020039 -0.020039 0.766718 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418969 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418970 7 B 0.417341 0.417343 0.417343 -0.017534 -0.017535 -0.017535 8 N -0.027545 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417341 -0.027545 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017534 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582075 0.182845 8 N 0.182845 6.475931 Mulliken charges: 1 1 H -0.116967 2 H -0.116959 3 H -0.116960 4 H 0.302273 5 H 0.302273 6 H 0.302274 7 B 0.035657 8 N -0.591591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315229 8 N 0.315229 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0040 Y= 0.1489 Z= -5.5632 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5755 ZZ= -16.1079 XY= 0.0000 XZ= -0.0004 YZ= 0.0142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1773 ZZ= -0.3551 XY= 0.0000 XZ= -0.0004 YZ= 0.0142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0937 YYY= -0.9375 ZZZ= -18.3914 XYY= 0.0705 XXY= 1.8064 XXZ= -8.0632 XZZ= -0.0016 YZZ= 0.0572 YYZ= -8.1442 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2961 YYYY= -34.4320 ZZZZ= -106.6710 XXXY= -0.0020 XXXZ= 0.0115 YYYX= 0.0043 YYYZ= 1.7508 ZZZX= -0.0259 ZZZY= 0.9686 XXYY= -11.3989 XXZZ= -23.5566 YYZZ= -23.4814 XXYZ= -0.4589 YYXZ= -0.0462 ZZXY= -0.0007 N-N= 4.043498456974D+01 E-N=-2.729565404212D+02 KE= 8.236638802564D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956809 2 O -6.674653 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347939 5 O -0.547839 1.347936 6 O -0.503767 1.216546 7 O -0.346819 1.213965 8 O -0.266989 0.723204 9 O -0.266989 0.723205 10 V 0.028116 1.063503 11 V 0.105802 1.056161 12 V 0.105802 1.056160 13 V 0.185678 1.078827 14 V 0.220634 0.666552 15 V 0.220635 0.666551 16 V 0.249557 1.207402 17 V 0.455003 1.389708 18 V 0.455003 1.389706 19 V 0.478554 1.641505 20 V 0.652939 1.724200 21 V 0.652940 1.724202 22 V 0.668622 2.060979 23 V 0.788715 2.228196 24 V 0.801332 2.818010 25 V 0.801333 2.818011 26 V 0.887373 2.302784 27 V 0.956545 2.076313 28 V 0.956546 2.076312 29 V 0.999419 2.325143 30 V 1.184978 2.115827 31 V 1.184980 2.115830 32 V 1.441472 2.589152 33 V 1.549008 2.505684 34 V 1.549010 2.505684 35 V 1.660682 2.851517 36 V 1.760701 2.729964 37 V 1.760704 2.729966 38 V 2.005152 2.906544 39 V 2.086578 2.772312 40 V 2.180918 3.442020 41 V 2.180920 3.442024 42 V 2.270284 3.109385 43 V 2.270285 3.109380 44 V 2.294350 3.614711 45 V 2.443094 3.301689 46 V 2.443095 3.301693 47 V 2.447990 3.174359 48 V 2.691518 3.490051 49 V 2.691520 3.490050 50 V 2.724470 3.721898 51 V 2.906413 3.974052 52 V 2.906418 3.974057 53 V 3.040190 4.391616 54 V 3.163382 5.630165 55 V 3.218765 4.592792 56 V 3.218766 4.592795 57 V 3.401670 5.212707 58 V 3.401672 5.212725 59 V 3.637072 7.738856 60 V 4.113347 9.217332 Total kinetic energy from orbitals= 8.236638802564D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000045812 0.000115719 0.000002954 2 1 0.000040901 -0.000054380 -0.000097126 3 1 0.000043980 -0.000055433 0.000097609 4 1 -0.000064727 -0.000107193 -0.000001408 5 1 -0.000054433 0.000048840 -0.000087523 6 1 -0.000051327 0.000049273 0.000086967 7 5 -0.000037966 -0.000013142 -0.000003719 8 7 0.000077762 0.000016316 0.000002246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115719 RMS 0.000062369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124965 RMS 0.000058526 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19630 0.23947 0.23947 0.23947 Eigenvalues --- 0.44561 0.44562 0.44562 RFO step: Lambda=-3.37565841D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031296 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28665 -0.00012 0.00000 -0.00052 -0.00052 2.28612 R2 2.28665 -0.00012 0.00000 -0.00049 -0.00049 2.28616 R3 2.28664 -0.00012 0.00000 -0.00050 -0.00050 2.28615 R4 1.92489 -0.00012 0.00000 -0.00028 -0.00028 1.92461 R5 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R6 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R7 3.15218 -0.00009 0.00000 -0.00047 -0.00047 3.15171 A1 1.98748 0.00001 0.00000 0.00009 0.00009 1.98757 A2 1.98748 0.00002 0.00000 0.00013 0.00013 1.98761 A3 1.82557 -0.00002 0.00000 -0.00009 -0.00009 1.82547 A4 1.98748 0.00001 0.00000 0.00007 0.00007 1.98754 A5 1.82556 -0.00002 0.00000 -0.00012 -0.00012 1.82543 A6 1.82556 -0.00002 0.00000 -0.00014 -0.00014 1.82542 A7 1.88266 0.00002 0.00000 0.00012 0.00012 1.88278 A8 1.88266 0.00002 0.00000 0.00010 0.00010 1.88276 A9 1.93783 -0.00002 0.00000 -0.00012 -0.00012 1.93771 A10 1.88266 0.00001 0.00000 0.00007 0.00007 1.88273 A11 1.93784 -0.00001 0.00000 -0.00009 -0.00009 1.93776 A12 1.93784 -0.00001 0.00000 -0.00007 -0.00007 1.93777 D1 3.14159 0.00000 0.00000 0.00014 0.00014 -3.14146 D2 -1.04720 0.00000 0.00000 0.00015 0.00015 -1.04705 D3 1.04720 0.00000 0.00000 0.00014 0.00014 1.04734 D4 -1.04720 0.00000 0.00000 0.00014 0.00014 -1.04705 D5 1.04720 0.00000 0.00000 0.00016 0.00016 1.04736 D6 -3.14159 0.00000 0.00000 0.00014 0.00014 -3.14145 D7 1.04719 0.00000 0.00000 0.00010 0.00010 1.04729 D8 3.14159 0.00000 0.00000 0.00012 0.00012 -3.14148 D9 -1.04720 0.00000 0.00000 0.00010 0.00010 -1.04710 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-1.687829D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.8743 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8743 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5972 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8741 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5968 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5969 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8686 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8685 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0294 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8685 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0303 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0301 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0002 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0003 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9999 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9998 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9997 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0004 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241757 -1.170915 -0.012641 2 1 0 -1.241748 0.574512 1.020363 3 1 0 -1.241750 0.596407 -1.007720 4 1 0 1.096789 0.950708 0.010261 5 1 0 1.096802 -0.484236 0.818201 6 1 0 1.096800 -0.466462 -0.828463 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028203 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575002 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 B 1.210041 1.210041 1.210040 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018604 6 7 8 6 H 0.000000 7 B 2.244875 0.000000 8 N 1.018603 1.668064 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241757 1.170834 0.018707 2 1 0 1.241748 -0.601620 1.004619 3 1 0 1.241750 -0.569218 -1.023324 4 1 0 -1.096789 -0.950642 -0.015192 5 1 0 -1.096802 0.462161 0.830870 6 1 0 -1.096800 0.488472 -0.815680 7 5 0 0.936799 0.000001 0.000000 8 7 0 -0.731265 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686090 17.4993006 17.4992913 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|AL7215|02 -May-2018|0||# opt rb3lyp/6-31g(d,p) scrf=check guess=tcheck geom=conn ectivity pop=full||Ammonia-Borane Opt||0,1|H,-1.241757,-1.170915,-0.01 2641|H,-1.241748,0.574512,1.020363|H,-1.24175,0.596407,-1.00772|H,1.09 6789,0.950708,0.010261|H,1.096802,-0.484236,0.818201|H,1.0968,-0.46646 2,-0.828463|B,-0.936799,-0.000001,0.|N,0.731265,-0.000001,0.||Version= EM64W-G09RevD.01|State=1-A|HF=-83.2246891|RMSD=9.491e-009|RMSF=6.237e- 005|Dipole=2.1895045,0.0000095,0.0000016|Quadrupole=-0.2642669,0.13212 85,0.1321384,-0.0000106,-0.000006,-0.0000065|PG=C01 [X(B1H6N1)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 02 17:47:22 2018.