Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8176. 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 20-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mtp16\Desktop\1styearlab\Markp_nh3opt_lab1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- Nh3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -3.82603 -0.10032 0.24495 H -3.22891 -1.20464 -0.09259 H -3.29269 0.65392 1.06145 H -3.39269 0.5125 -0.8165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.2329 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.5337 estimate D2E/DX2 ! ! A2 A(2,1,4) 92.0249 estimate D2E/DX2 ! ! A3 A(3,1,4) 96.2086 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.826029 -0.100324 0.244949 2 1 0 -3.228910 -1.204641 -0.092590 3 1 0 -3.292687 0.653916 1.061446 4 1 0 -3.392688 0.512496 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.300000 0.000000 3 H 1.232883 2.188630 0.000000 4 H 1.300000 1.870675 1.885913 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 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 7 0 -0.020153 -0.076183 -0.149426 2 1 0 1.113465 -0.375028 0.412359 3 1 0 -1.072038 -0.269978 0.463746 4 1 0 0.099642 1.178287 0.169875 --------------------------------------------------------------------- Rotational constants (GHZ): 215.4541139 163.7248352 123.1491615 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.5086273472 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 30 RedAO= T EigKep= 3.49D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.4571500964 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0208 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37749 -0.77134 -0.41666 -0.36440 -0.26620 Alpha virt. eigenvalues -- -0.00294 0.05449 0.09005 0.66580 0.69356 Alpha virt. eigenvalues -- 0.74079 0.74930 0.78624 0.81073 1.09006 Alpha virt. eigenvalues -- 1.44033 1.52473 1.66582 1.78127 1.84578 Alpha virt. eigenvalues -- 2.07152 2.13742 2.17075 2.37694 2.45498 Alpha virt. eigenvalues -- 2.51081 2.79318 3.13002 3.19361 3.70366 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.37749 -0.77134 -0.41666 -0.36440 -0.26620 1 1 N 1S 0.99298 -0.20417 -0.00141 0.01843 0.08508 2 2S 0.03375 0.44089 0.00174 -0.04004 -0.18150 3 2PX 0.00003 -0.00447 0.44522 -0.03852 0.01827 4 2PY 0.00033 0.02927 0.03749 0.45394 0.05631 5 2PZ 0.00138 0.08897 -0.02894 -0.05561 0.51996 6 3S 0.00283 0.48271 0.00891 -0.07558 -0.40304 7 3PX -0.00005 0.00056 0.23666 -0.02387 0.01607 8 3PY -0.00018 0.01990 0.01952 0.26895 0.04419 9 3PZ -0.00057 0.05264 -0.01354 -0.03235 0.39094 10 4XX -0.00783 -0.00147 -0.00051 -0.01055 0.00505 11 4YY -0.00783 -0.00647 0.00339 0.02276 -0.00038 12 4ZZ -0.00777 -0.01042 -0.00264 -0.00467 0.03313 13 4XY 0.00000 0.00029 -0.00069 0.00269 0.00001 14 4XZ -0.00002 -0.00045 0.02804 -0.00244 0.00046 15 4YZ -0.00001 0.00201 0.00155 0.02143 0.00730 16 2 H 1S 0.00022 0.09790 0.21363 -0.13182 0.11742 17 2S -0.00014 0.02976 0.20618 -0.14920 0.17089 18 3PX -0.00013 -0.01157 -0.00953 0.00838 -0.00481 19 3PY 0.00005 0.00382 0.00649 0.00678 0.00395 20 3PZ -0.00003 -0.00520 -0.00747 0.00320 0.00943 21 3 H 1S 0.00024 0.11629 -0.24293 -0.07035 0.11480 22 2S -0.00019 0.03207 -0.22347 -0.07708 0.16181 23 3PX 0.00007 0.01306 -0.00987 -0.00516 0.00574 24 3PY 0.00003 0.00308 -0.00350 0.00949 0.00341 25 3PZ -0.00001 -0.00709 0.00888 0.00162 0.01011 26 4 H 1S 0.00022 0.10051 0.04376 0.26806 0.06497 27 2S -0.00009 0.02976 0.04367 0.30561 0.09832 28 3PX -0.00001 -0.00127 0.00887 -0.00289 0.00037 29 3PY -0.00014 -0.01332 -0.00322 -0.01242 -0.00235 30 3PZ 0.00000 -0.00215 -0.00101 -0.00410 0.01190 6 7 8 9 10 V V V V V Eigenvalues -- -0.00294 0.05449 0.09005 0.66580 0.69356 1 1 N 1S -0.10956 0.01276 0.01109 -0.00757 0.01037 2 2S 0.18917 -0.01852 -0.01674 0.17191 0.04285 3 2PX 0.07124 0.06889 0.48121 0.07652 0.02167 4 2PY 0.04515 -0.46008 0.05964 0.35982 -0.15333 5 2PZ 0.31732 0.05308 -0.05440 0.59850 0.54580 6 3S 1.03045 -0.15101 -0.14786 -0.67888 -0.22573 7 3PX 0.08744 0.09754 0.78247 -0.14228 0.02293 8 3PY 0.08510 -0.65489 0.08984 -0.45709 0.21225 9 3PZ 0.45644 0.06300 -0.09984 -0.65083 -0.65035 10 4XX -0.03689 -0.01258 0.00631 -0.11112 0.12317 11 4YY -0.02557 0.01473 0.00065 0.04247 -0.13596 12 4ZZ -0.01203 0.00603 0.00164 0.03935 0.02164 13 4XY 0.00161 0.00488 0.00866 0.00537 -0.01843 14 4XZ 0.00152 0.00090 0.00440 0.00700 -0.01510 15 4YZ 0.00559 -0.00786 0.00033 0.01622 -0.04990 16 2 H 1S -0.15927 -0.13251 -0.10174 -0.62003 0.33468 17 2S -0.76926 -0.52003 -0.74083 0.78306 -0.26318 18 3PX -0.01135 -0.00874 -0.00688 -0.03369 -0.01801 19 3PY 0.00116 -0.00468 0.00553 -0.00521 0.04391 20 3PZ -0.00023 -0.00227 -0.01132 -0.00580 -0.03833 21 3 H 1S -0.12684 -0.06953 0.15174 -0.55498 0.40052 22 2S -0.65698 -0.18945 1.11858 0.63259 -0.27340 23 3PX 0.01028 0.00512 -0.00888 0.03662 0.01929 24 3PY -0.00012 -0.00900 -0.00260 -0.00403 0.04116 25 3PZ 0.00199 0.00167 0.01181 -0.00774 -0.02982 26 4 H 1S -0.07124 0.20708 -0.03157 -0.13503 -0.76184 27 2S -0.49672 1.05457 -0.16923 0.30916 0.86192 28 3PX -0.00030 0.00241 0.00430 -0.00745 0.00539 29 3PY -0.00716 0.01264 -0.00276 -0.07281 0.02699 30 3PZ 0.00157 0.00737 -0.00203 -0.00966 -0.02148 11 12 13 14 15 V V V V V Eigenvalues -- 0.74079 0.74930 0.78624 0.81073 1.09006 1 1 N 1S 0.00247 -0.02184 -0.01293 -0.00248 -0.06041 2 2S 0.05885 0.58829 0.39646 0.20626 -1.34996 3 2PX 0.38631 0.05564 0.13877 -0.87816 -0.04895 4 2PY -0.06622 0.23287 -0.84349 -0.11017 -0.18277 5 2PZ -0.08364 -0.51662 0.05403 0.00792 -0.21895 6 3S -0.09847 -1.06823 -0.72483 -0.43936 2.85402 7 3PX -0.49061 -0.12937 -0.27110 1.60081 0.07051 8 3PY 0.09743 -0.35753 1.24977 0.17586 0.46706 9 3PZ 0.06799 0.57629 -0.11630 -0.08298 0.61985 10 4XX 0.01865 0.10175 0.01710 0.00754 -0.39954 11 4YY 0.00652 0.01514 0.08106 0.02952 -0.35150 12 4ZZ 0.02409 0.16036 0.08729 0.04930 -0.06169 13 4XY 0.08290 -0.02267 -0.01939 0.05805 -0.01941 14 4XZ -0.16092 0.01358 0.04000 -0.09061 -0.00603 15 4YZ 0.00232 -0.02786 0.00885 0.00364 -0.02693 16 2 H 1S -0.81331 -0.11754 -0.23801 -0.35731 -0.33085 17 2S 1.09514 0.05169 0.74622 -0.25335 -0.37331 18 3PX -0.00016 -0.02260 -0.04186 0.08762 -0.01137 19 3PY 0.01396 0.02254 0.02865 0.00874 0.02452 20 3PZ -0.02597 0.02730 -0.00318 -0.00351 0.09042 21 3 H 1S 0.79035 -0.22797 -0.45198 0.12124 -0.26788 22 2S -1.02142 0.05484 0.67247 0.76552 -0.47106 23 3PX -0.01486 0.00626 0.00903 0.10796 0.02756 24 3PY -0.01419 0.02475 0.03012 0.00102 0.03763 25 3PZ 0.03646 0.02519 -0.01208 -0.00887 0.10265 26 4 H 1S 0.01608 -0.81184 0.03984 -0.04305 -0.49026 27 2S -0.04355 1.10333 -0.68461 -0.08418 -0.39420 28 3PX 0.04610 -0.00933 -0.01191 0.05710 -0.00217 29 3PY -0.00111 -0.02997 0.04555 0.00228 0.02349 30 3PZ -0.00126 0.01729 0.01989 0.00121 0.05169 16 17 18 19 20 V V V V V Eigenvalues -- 1.44033 1.52473 1.66582 1.78127 1.84578 1 1 N 1S -0.00170 0.00034 0.00188 0.00285 0.00920 2 2S -0.05334 -0.08232 0.43397 0.10527 0.05284 3 2PX 0.02293 -0.01415 0.06598 -0.19087 -0.17970 4 2PY -0.00867 0.01863 0.04213 0.12321 -0.12873 5 2PZ -0.00788 -0.01601 0.14199 0.01695 0.05856 6 3S 0.10448 0.12899 -0.69036 -0.19967 -0.15432 7 3PX -0.12267 0.01538 -0.08022 0.24835 0.24597 8 3PY 0.03718 -0.10479 -0.10674 -0.05935 0.01534 9 3PZ 0.03137 0.01362 -0.38724 -0.08733 -0.09151 10 4XX 0.06548 0.27533 -0.42694 0.16724 -0.33745 11 4YY -0.08120 -0.26715 -0.20037 -0.38245 0.51393 12 4ZZ -0.00876 -0.03626 0.76181 0.25364 -0.09451 13 4XY 0.64393 -0.01162 0.08364 -0.27834 -0.13061 14 4XZ 0.32418 0.04644 -0.04545 0.42611 0.35591 15 4YZ -0.05378 0.69040 0.17646 -0.20203 0.23107 16 2 H 1S 0.01730 -0.08256 0.34470 -0.35748 -0.00985 17 2S -0.00231 -0.00447 -0.01313 0.22860 -0.07013 18 3PX -0.01074 0.05639 0.08925 -0.40788 -0.11764 19 3PY 0.27129 0.18950 -0.00357 -0.08937 -0.05968 20 3PZ 0.14127 -0.11928 0.26832 0.05182 0.20775 21 3 H 1S -0.05198 -0.04502 0.19997 0.19611 0.45923 22 2S -0.02545 -0.01603 0.06552 0.04518 -0.19512 23 3PX -0.03009 -0.08874 0.08564 -0.17806 -0.35171 24 3PY -0.26878 0.20834 -0.02985 0.08434 0.07751 25 3PZ -0.13526 -0.12406 0.29211 -0.06358 0.08765 26 4 H 1S -0.03716 0.01969 0.21682 0.31439 -0.30793 27 2S -0.01044 -0.01121 0.06577 -0.19548 0.28762 28 3PX 0.29580 0.02455 -0.00767 0.15076 0.05772 29 3PY -0.03838 -0.10110 0.05492 0.23692 -0.30758 30 3PZ -0.00968 0.36116 0.15891 0.08626 -0.11533 21 22 23 24 25 V V V V V Eigenvalues -- 2.07152 2.13742 2.17075 2.37694 2.45498 1 1 N 1S -0.00505 0.00158 -0.00169 0.04650 -0.01473 2 2S -0.01936 -0.04114 -0.00756 -0.04154 -0.13462 3 2PX 0.14181 0.00114 -0.04444 -0.02058 -0.03498 4 2PY -0.00590 -0.11547 -0.01382 -0.08845 -0.00666 5 2PZ -0.01355 0.01592 0.01313 -0.05278 -0.08503 6 3S 0.07260 0.05528 0.01449 -0.42985 0.39045 7 3PX -0.10689 -0.02926 0.41539 0.00416 0.10129 8 3PY -0.01908 0.30217 0.04890 0.17871 -0.02036 9 3PZ 0.03409 -0.02669 -0.03431 -0.08471 0.43266 10 4XX 0.00770 -0.06798 -0.00843 0.30861 -0.29032 11 4YY -0.01958 0.01273 -0.02373 -0.20377 -0.21126 12 4ZZ -0.03212 0.07156 0.00951 0.09729 0.48809 13 4XY 0.12441 0.02024 -0.00895 0.12314 0.18107 14 4XZ -0.18804 0.03937 -0.30802 0.04650 0.06810 15 4YZ 0.01912 -0.16218 -0.01112 0.49392 0.09048 16 2 H 1S 0.15267 0.05397 -0.00740 -0.02246 -0.05708 17 2S -0.15361 -0.02980 -0.16618 0.17495 -0.15875 18 3PX 0.00797 0.05413 -0.18489 -0.40490 0.29799 19 3PY -0.45183 -0.54740 -0.03852 -0.46241 -0.18804 20 3PZ 0.21841 -0.29080 0.61769 0.03506 -0.45849 21 3 H 1S -0.18262 0.04373 -0.00027 -0.00830 -0.02275 22 2S 0.12041 -0.04847 0.19390 0.14167 -0.14600 23 3PX 0.04597 -0.05666 -0.19721 0.32998 -0.42209 24 3PY 0.49663 -0.40008 -0.12226 -0.35198 0.07094 25 3PZ -0.16542 -0.11220 -0.60645 0.13038 -0.45688 26 4 H 1S -0.00531 -0.14927 -0.01907 -0.05214 -0.06531 27 2S 0.00577 0.04423 -0.01696 0.08431 -0.00617 28 3PX 0.63252 0.08772 -0.36334 -0.16011 -0.17649 29 3PY -0.03205 -0.28794 -0.00597 -0.11045 0.13746 30 3PZ -0.09659 0.60179 0.13552 -0.45042 -0.44471 26 27 28 29 30 V V V V V Eigenvalues -- 2.51081 2.79318 3.13002 3.19361 3.70366 1 1 N 1S -0.00301 -0.20974 0.00318 0.03288 -0.39348 2 2S 0.06077 -0.02365 0.01083 -0.15244 1.36243 3 2PX -0.09214 -0.03821 0.11773 0.11172 0.02555 4 2PY 0.02434 -0.00965 -0.04383 0.08723 -0.03688 5 2PZ 0.03661 0.07540 -0.00984 -0.06041 -0.12935 6 3S -0.07237 2.16064 -0.07803 -0.12992 1.84050 7 3PX 0.16213 0.08546 0.79657 0.53563 0.03438 8 3PY -0.07687 0.39351 -0.35984 0.55773 0.05956 9 3PZ -0.12063 0.50956 -0.01237 -0.11250 0.07375 10 4XX 0.08389 0.00587 0.35237 -0.54151 -1.57925 11 4YY 0.04136 -0.39140 -0.39585 0.84274 -1.33638 12 4ZZ -0.15296 -0.82899 0.01000 -0.05631 -1.30148 13 4XY 0.66399 0.01976 -0.30889 -0.03912 -0.01501 14 4XZ 0.14909 0.01540 0.74936 0.51030 0.05792 15 4YZ -0.17506 0.20728 -0.20790 0.32539 0.00563 16 2 H 1S -0.02981 -0.21485 -0.34626 -0.05504 0.09500 17 2S 0.03075 -0.41453 -0.49258 -0.01562 -0.18485 18 3PX -0.16219 0.46460 0.79358 -0.01251 -0.24488 19 3PY -0.26142 -0.32153 -0.16434 -0.10075 0.08131 20 3PZ -0.02646 0.27811 0.39923 -0.05199 -0.16444 21 3 H 1S 0.05098 -0.20698 0.27376 0.38137 0.18146 22 2S 0.01598 -0.42932 0.31030 0.46507 -0.18885 23 3PX -0.05381 -0.43524 0.44419 0.71653 0.30825 24 3PY 0.56032 -0.28108 0.14405 0.04949 0.06946 25 3PZ 0.25599 0.32345 -0.18438 -0.45229 -0.22741 26 4 H 1S 0.02549 -0.27578 0.15937 -0.29863 0.05845 27 2S 0.00811 -0.47744 0.24142 -0.39712 -0.18980 28 3PX -0.55639 0.03027 -0.22538 -0.01995 -0.02317 29 3PY 0.03417 0.64630 -0.42587 0.75734 -0.23441 30 3PZ 0.21604 0.03105 -0.12249 0.22404 -0.05692 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07054 2 2S -0.14537 0.46015 3 2PX 0.00232 -0.00594 0.40012 4 2PY 0.01491 -0.03083 0.00020 0.42299 5 2PZ 0.05292 -0.10584 -0.00329 0.01111 0.56440 6 3S -0.26287 0.57823 -0.00528 -0.08508 -0.32533 7 3PX 0.00087 -0.00261 0.21315 -0.00209 0.00577 8 3PY 0.00890 -0.01998 -0.00191 0.25178 0.01845 9 3PZ 0.04274 -0.09299 0.00425 0.01672 0.42029 10 4XX -0.01448 -0.00282 0.00056 -0.00914 0.00617 11 4YY -0.01214 -0.00790 0.00130 0.02049 -0.00429 12 4ZZ -0.00570 -0.02138 -0.00069 -0.00132 0.03325 13 4XY -0.00001 0.00004 -0.00082 0.00241 -0.00020 14 4XZ 0.00006 -0.00028 0.02517 -0.00009 -0.00095 15 4YZ 0.00118 -0.00259 -0.00002 0.02051 0.00548 16 2 H 1S -0.02502 0.05502 0.20379 -0.08471 0.14183 17 2S 0.01056 -0.02314 0.20107 -0.09901 0.18766 18 3PX 0.00398 -0.00917 -0.00920 0.00567 -0.00744 19 3PY -0.00056 0.00142 0.00537 0.00731 0.00366 20 3PZ 0.00380 -0.00829 -0.00651 0.00311 0.00895 21 3 H 1S -0.02938 0.06567 -0.20774 -0.06235 0.16197 22 2S 0.01184 -0.02507 -0.18743 -0.06663 0.19549 23 3PX -0.00438 0.00982 -0.00830 -0.00401 0.00944 24 3PY -0.00027 0.00071 -0.00375 0.00892 0.00324 25 3PZ 0.00462 -0.01002 0.00822 0.00286 0.00856 26 4 H 1S -0.01979 0.04375 0.01979 0.25984 0.05311 27 2S 0.01554 -0.03378 0.01867 0.29355 0.07103 28 3PX 0.00043 -0.00099 0.00814 -0.00199 -0.00003 29 3PY 0.00431 -0.00992 -0.00188 -0.01256 -0.00325 30 3PZ 0.00275 -0.00589 -0.00013 -0.00259 0.01250 6 7 8 9 10 6 3S 0.80250 7 3PX -0.00458 0.11367 8 3PY -0.05671 -0.00216 0.15013 9 3PZ -0.25966 0.00776 0.01872 0.31367 10 4XX -0.00395 0.00043 -0.00530 0.00450 0.00040 11 4YY -0.00936 0.00050 0.01209 -0.00253 -0.00035 12 4ZZ -0.03615 0.00003 -0.00010 0.02519 0.00059 13 4XY -0.00015 -0.00045 0.00143 -0.00012 -0.00006 14 4XZ 0.00006 0.01340 -0.00019 -0.00029 0.00003 15 4YZ -0.00715 -0.00005 0.01231 0.00449 -0.00039 16 2 H 1S 0.02360 0.11129 -0.04830 0.10486 0.00346 17 2S -0.08280 0.11024 -0.05592 0.14082 0.00458 18 3PX -0.00873 -0.00508 0.00325 -0.00526 -0.00018 19 3PY -0.00041 0.00288 0.00440 0.00288 -0.00012 20 3PZ -0.01324 -0.00339 0.00206 0.00682 0.00005 21 3 H 1S 0.02603 -0.10781 -0.03255 0.11314 0.00254 22 2S -0.09180 -0.09686 -0.03461 0.14093 0.00340 23 3PX 0.00859 -0.00422 -0.00213 0.00647 0.00014 24 3PY -0.00127 -0.00200 0.00539 0.00247 -0.00017 25 3PZ -0.01508 0.00444 0.00183 0.00682 0.00008 26 4 H 1S 0.00493 0.01011 0.15564 0.04286 -0.00534 27 2S -0.09594 0.00927 0.17597 0.05905 -0.00558 28 3PX -0.00092 0.00434 -0.00123 0.00010 0.00006 29 3PY -0.00915 -0.00102 -0.00754 -0.00235 0.00028 30 3PZ -0.01106 0.00010 -0.00128 0.00937 0.00021 11 12 13 14 15 11 4YY 0.00127 12 4ZZ 0.00000 0.00259 13 4XY 0.00011 -0.00003 0.00002 14 4XZ 0.00008 -0.00008 -0.00005 0.00158 15 4YZ 0.00095 0.00023 0.00011 -0.00001 0.00104 16 2 H 1S -0.00591 0.00584 -0.00095 0.01264 -0.00288 17 2S -0.00591 0.01101 -0.00107 0.01242 -0.00314 18 3PX 0.00047 -0.00010 0.00005 -0.00057 0.00021 19 3PY 0.00030 0.00008 0.00003 0.00033 0.00038 20 3PZ 0.00016 0.00074 0.00002 -0.00042 0.00023 21 3 H 1S -0.00644 0.00712 0.00003 -0.01328 -0.00162 22 2S -0.00556 0.01196 -0.00009 -0.01203 -0.00150 23 3PX -0.00048 0.00021 -0.00001 -0.00053 -0.00012 24 3PY 0.00037 0.00009 0.00006 -0.00024 0.00046 25 3PZ 0.00022 0.00076 -0.00001 0.00051 0.00022 26 4 H 1S 0.01115 -0.00053 0.00144 0.00112 0.01298 27 2S 0.01375 0.00281 0.00161 0.00102 0.01479 28 3PX -0.00006 0.00003 -0.00003 0.00051 -0.00010 29 3PY -0.00041 0.00026 -0.00007 -0.00011 -0.00063 30 3PZ -0.00017 0.00088 -0.00002 -0.00002 -0.00001 16 17 18 19 20 16 2 H 1S 0.17277 17 2S 0.17339 0.18972 18 3PX -0.00968 -0.00876 0.00064 19 3PY 0.00266 0.00223 -0.00014 0.00024 20 3PZ -0.00284 -0.00112 0.00023 -0.00002 0.00036 21 3 H 1S -0.03552 -0.03303 -0.00034 -0.00231 0.00413 22 2S -0.03088 -0.01194 0.00067 -0.00242 0.00556 23 3PX 0.00105 0.00021 -0.00026 -0.00005 0.00009 24 3PY -0.00259 -0.00293 0.00012 0.00013 0.00015 25 3PZ 0.00436 0.00622 -0.00008 0.00016 0.00014 26 4 H 1S -0.01704 -0.03375 0.00071 0.00548 0.00124 27 2S -0.03300 -0.03781 0.00265 0.00572 0.00285 28 3PX 0.00439 0.00457 -0.00019 0.00007 -0.00013 29 3PY -0.00126 0.00078 0.00018 -0.00033 0.00006 30 3PZ 0.00302 0.00474 -0.00011 0.00001 0.00024 21 22 23 24 25 21 3 H 1S 0.18134 22 2S 0.16404 0.16619 23 3PX 0.00988 0.00790 0.00066 24 3PY 0.00187 0.00140 0.00009 0.00025 25 3PZ -0.00387 -0.00140 -0.00026 -0.00001 0.00047 26 4 H 1S -0.02068 -0.03341 -0.00026 0.00584 0.00153 27 2S -0.03472 -0.03290 -0.00211 0.00635 0.00333 28 3PX -0.00411 -0.00348 -0.00017 -0.00012 0.00017 29 3PY -0.00033 0.00174 -0.00018 -0.00031 0.00004 30 3PZ 0.00330 0.00480 0.00014 0.00000 0.00024 26 27 28 29 30 26 4 H 1S 0.17619 27 2S 0.18643 0.21172 28 3PX -0.00098 -0.00100 0.00018 29 3PY -0.00992 -0.00913 0.00005 0.00070 30 3PZ -0.00117 -0.00038 0.00002 0.00011 0.00033 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07054 2 2S -0.03230 0.46015 3 2PX 0.00000 0.00000 0.40012 4 2PY 0.00000 0.00000 0.00000 0.42299 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.56440 6 3S -0.04518 0.44842 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11069 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13075 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21825 10 4XX -0.00073 -0.00179 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00503 0.00000 0.00000 0.00000 12 4ZZ -0.00029 -0.01360 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00022 0.00618 0.02954 0.00324 0.01019 17 2S 0.00058 -0.00719 0.03180 0.00413 0.01471 18 3PX -0.00003 0.00119 0.00147 0.00031 0.00077 19 3PY 0.00000 0.00005 0.00029 0.00025 0.00010 20 3PZ -0.00001 0.00053 0.00067 0.00008 -0.00003 21 3 H 1S -0.00037 0.00915 0.03527 0.00195 0.01603 22 2S 0.00071 -0.00844 0.02987 0.00196 0.01816 23 3PX -0.00005 0.00154 0.00146 0.00018 0.00132 24 3PY 0.00000 0.00002 0.00017 0.00050 0.00008 25 3PZ -0.00003 0.00092 0.00115 0.00007 -0.00015 26 4 H 1S -0.00017 0.00492 0.00030 0.04168 0.00217 27 2S 0.00085 -0.01050 0.00031 0.05138 0.00316 28 3PX 0.00000 0.00001 0.00037 0.00005 0.00000 29 3PY -0.00003 0.00142 0.00005 0.00260 0.00021 30 3PZ -0.00001 0.00022 0.00000 0.00017 0.00040 6 7 8 9 10 6 3S 0.80250 7 3PX 0.00000 0.11367 8 3PY 0.00000 0.00000 0.15013 9 3PZ 0.00000 0.00000 0.00000 0.31367 10 4XX -0.00265 0.00000 0.00000 0.00000 0.00040 11 4YY -0.00627 0.00000 0.00000 0.00000 -0.00012 12 4ZZ -0.02423 0.00000 0.00000 0.00000 0.00020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00654 0.04677 0.00535 0.02184 0.00083 17 2S -0.04697 0.05331 0.00713 0.03374 0.00158 18 3PX 0.00137 0.00051 0.00022 0.00068 0.00004 19 3PY -0.00002 0.00020 0.00062 0.00010 -0.00001 20 3PZ 0.00103 0.00044 0.00007 0.00065 -0.00001 21 3 H 1S 0.00796 0.04643 0.00258 0.02841 0.00069 22 2S -0.05506 0.04594 0.00302 0.03897 0.00124 23 3PX 0.00139 0.00030 0.00010 0.00094 0.00003 24 3PY -0.00004 0.00009 0.00091 0.00007 -0.00001 25 3PZ 0.00143 0.00064 0.00005 0.00063 -0.00002 26 4 H 1S 0.00137 0.00045 0.07238 0.00507 -0.00034 27 2S -0.05443 0.00047 0.09416 0.00804 -0.00155 28 3PX 0.00002 0.00068 0.00004 0.00000 0.00000 29 3PY 0.00159 0.00003 0.00120 0.00019 -0.00002 30 3PZ 0.00049 0.00000 0.00010 0.00130 0.00000 11 12 13 14 15 11 4YY 0.00127 12 4ZZ 0.00000 0.00259 13 4XY 0.00000 0.00000 0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00158 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 16 2 H 1S -0.00044 0.00062 0.00008 0.00195 0.00012 17 2S -0.00166 0.00323 0.00003 0.00073 0.00005 18 3PX -0.00004 0.00001 0.00001 0.00012 0.00002 19 3PY -0.00001 0.00000 0.00000 0.00002 0.00002 20 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 21 3 H 1S -0.00054 0.00102 0.00000 0.00263 0.00006 22 2S -0.00168 0.00384 0.00000 0.00078 0.00002 23 3PX -0.00004 0.00004 0.00000 0.00013 0.00001 24 3PY -0.00001 0.00000 -0.00001 0.00002 0.00004 25 3PZ -0.00001 0.00000 0.00000 0.00002 0.00000 26 4 H 1S 0.00314 -0.00004 0.00005 0.00001 0.00126 27 2S 0.00495 0.00079 0.00002 0.00000 0.00055 28 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 29 3PY 0.00014 -0.00002 0.00000 0.00000 0.00010 30 3PZ 0.00002 0.00002 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.17277 17 2S 0.11414 0.18972 18 3PX 0.00000 0.00000 0.00064 19 3PY 0.00000 0.00000 0.00000 0.00024 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 21 3 H 1S -0.00010 -0.00231 0.00000 0.00000 0.00000 22 2S -0.00216 -0.00300 -0.00004 -0.00001 0.00001 23 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 4 H 1S -0.00021 -0.00431 -0.00001 0.00006 0.00000 27 2S -0.00422 -0.01380 -0.00013 0.00042 -0.00003 28 3PX 0.00003 0.00022 0.00000 0.00000 0.00000 29 3PY 0.00001 -0.00006 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00005 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.18134 22 2S 0.10798 0.16619 23 3PX 0.00000 0.00000 0.00066 24 3PY 0.00000 0.00000 0.00000 0.00025 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 26 4 H 1S -0.00024 -0.00416 0.00000 0.00006 0.00000 27 2S -0.00432 -0.01182 -0.00011 0.00043 -0.00005 28 3PX 0.00003 0.00019 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.17619 27 2S 0.12272 0.21172 28 3PX 0.00000 0.00000 0.00018 29 3PY 0.00000 0.00000 0.00000 0.00070 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 Gross orbital populations: 1 1 1 N 1S 1.99267 2 2S 0.85587 3 2PX 0.64355 4 2PY 0.66228 5 2PZ 0.84979 6 3S 1.03924 7 3PX 0.42063 8 3PY 0.46881 9 3PZ 0.67254 10 4XX -0.00224 11 4YY -0.00692 12 4ZZ -0.02581 13 4XY 0.00020 14 4XZ 0.00803 15 4YZ 0.00327 16 2 H 1S 0.41287 17 2S 0.37585 18 3PX 0.00712 19 3PY 0.00234 20 3PZ 0.00377 21 3 H 1S 0.43369 22 2S 0.33246 23 3PX 0.00792 24 3PY 0.00257 25 3PZ 0.00512 26 4 H 1S 0.42234 27 2S 0.39905 28 3PX 0.00184 29 3PY 0.00800 30 3PZ 0.00316 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.856084 0.239484 0.244525 0.241817 2 H 0.239484 0.592006 -0.007594 -0.021953 3 H 0.244525 -0.007594 0.564861 -0.020031 4 H 0.241817 -0.021953 -0.020031 0.634553 Mulliken charges: 1 1 N -0.581910 2 H 0.198056 3 H 0.218240 4 H 0.165614 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 32.9725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0761 Y= 0.5465 Z= 1.6696 Tot= 1.7584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7279 YY= -7.3155 ZZ= -9.1408 XY= 0.0178 XZ= -0.0906 YZ= -0.1753 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6668 YY= 0.0793 ZZ= -1.7461 XY= 0.0178 XZ= -0.0906 YZ= -0.1753 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0734 YYY= 1.4722 ZZZ= 0.8509 XYY= 0.1568 XXY= -0.8931 XXZ= 1.3336 XZZ= -0.0982 YZZ= -0.0003 YYZ= 0.4766 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.0040 YYYY= -13.7677 ZZZZ= -11.7763 XXXY= -0.1939 XXXZ= -0.1310 YYYX= 0.2520 YYYZ= 0.3409 ZZZX= -0.1682 ZZZY= -0.1672 XXYY= -5.4540 XXZZ= -4.3175 YYZZ= -4.5870 XXYZ= -0.4959 YYXZ= 0.0403 ZZXY= 0.0131 N-N= 9.508627347233D+00 E-N=-1.503165841248D+02 KE= 5.530507501298D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.377493 21.973396 2 O -0.771340 1.826582 3 O -0.416657 1.119108 4 O -0.364398 1.159518 5 O -0.266202 1.573933 6 V -0.002938 1.231183 7 V 0.054494 1.282092 8 V 0.090048 1.292653 9 V 0.665798 2.338587 10 V 0.693559 1.970448 11 V 0.740789 2.097280 12 V 0.749296 2.244262 13 V 0.786241 2.581688 14 V 0.810728 2.445497 15 V 1.090062 2.116761 16 V 1.440326 2.381272 17 V 1.524726 2.470445 18 V 1.665816 2.722814 19 V 1.781269 2.871854 20 V 1.845781 2.957359 21 V 2.071521 2.909772 22 V 2.137423 2.927346 23 V 2.170754 2.968852 24 V 2.376940 3.325055 25 V 2.454983 3.321788 26 V 2.510808 3.456113 27 V 2.793176 4.429759 28 V 3.130015 4.254813 29 V 3.193607 4.381354 30 V 3.703664 8.744186 Total kinetic energy from orbitals= 5.530507501298D+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: Nh3 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99988 -14.27891 2 N 1 S Val( 2S) 1.74350 -0.68478 3 N 1 S Ryd( 3S) 0.00156 1.09622 4 N 1 S Ryd( 4S) 0.00000 3.58543 5 N 1 px Val( 2p) 1.32875 -0.20987 6 N 1 px Ryd( 3p) 0.00015 0.84779 7 N 1 py Val( 2p) 1.33734 -0.20475 8 N 1 py Ryd( 3p) 0.00060 0.78372 9 N 1 pz Val( 2p) 1.64036 -0.21771 10 N 1 pz Ryd( 3p) 0.00069 0.72491 11 N 1 dxy Ryd( 3d) 0.00002 1.89662 12 N 1 dxz Ryd( 3d) 0.00181 2.22727 13 N 1 dyz Ryd( 3d) 0.00119 1.88445 14 N 1 dx2y2 Ryd( 3d) 0.00087 2.25343 15 N 1 dz2 Ryd( 3d) 0.00114 1.90185 16 H 2 S Val( 1S) 0.64178 -0.07300 17 H 2 S Ryd( 2S) 0.00084 0.71333 18 H 2 px Ryd( 2p) 0.00059 2.48946 19 H 2 py Ryd( 2p) 0.00021 2.15178 20 H 2 pz Ryd( 2p) 0.00040 2.21897 21 H 3 S Val( 1S) 0.62053 -0.03649 22 H 3 S Ryd( 2S) 0.00112 0.68261 23 H 3 px Ryd( 2p) 0.00058 2.53428 24 H 3 py Ryd( 2p) 0.00023 2.16314 25 H 3 pz Ryd( 2p) 0.00051 2.28634 26 H 4 S Val( 1S) 0.67346 -0.07468 27 H 4 S Ryd( 2S) 0.00070 0.73004 28 H 4 px Ryd( 2p) 0.00019 2.14793 29 H 4 py Ryd( 2p) 0.00064 2.59911 30 H 4 pz Ryd( 2p) 0.00039 2.14432 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.05783 1.99988 6.04995 0.00801 8.05783 H 2 0.35617 0.00000 0.64178 0.00205 0.64383 H 3 0.37704 0.00000 0.62053 0.00243 0.62296 H 4 0.32463 0.00000 0.67346 0.00192 0.67537 ======================================================================= * Total * 0.00000 1.99988 7.98572 0.01440 10.00000 Natural Population -------------------------------------------------------- Core 1.99988 ( 99.9940% of 2) Valence 7.98572 ( 99.8215% of 8) Natural Minimal Basis 9.98560 ( 99.8560% of 10) Natural Rydberg Basis 0.01440 ( 0.1440% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.74)2p( 4.31)3d( 0.01) H 2 1S( 0.64) H 3 1S( 0.62) H 4 1S( 0.67) 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 9.99375 0.00625 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99988 ( 99.994% of 2) Valence Lewis 7.99387 ( 99.923% of 8) ================== ============================ Total Lewis 9.99375 ( 99.938% of 10) ----------------------------------------------------- Valence non-Lewis 0.00172 ( 0.017% of 10) Rydberg non-Lewis 0.00453 ( 0.045% of 10) ================== ============================ Total non-Lewis 0.00625 ( 0.062% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99887) BD ( 1) N 1 - H 2 ( 67.89%) 0.8239* N 1 s( 14.19%)p 6.04( 85.72%)d 0.01( 0.09%) 0.0000 0.3765 -0.0141 0.0000 0.7150 0.0025 -0.2995 -0.0138 0.5059 -0.0103 -0.0015 0.0255 -0.0055 0.0131 0.0071 ( 32.11%) 0.5667* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0002 -0.0286 0.0074 -0.0078 2. (1.99880) BD ( 1) N 1 - H 3 ( 68.95%) 0.8304* N 1 s( 17.09%)p 4.84( 82.81%)d 0.01( 0.09%) 0.0000 -0.4130 0.0179 0.0005 0.6944 0.0101 0.2124 0.0145 -0.5481 0.0062 -0.0002 0.0265 0.0025 -0.0120 -0.0089 ( 31.05%) 0.5572* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0000 -0.0297 -0.0050 0.0110 3. (1.99938) BD ( 1) N 1 - H 4 ( 66.29%) 0.8142* N 1 s( 10.79%)p 8.26( 89.09%)d 0.01( 0.12%) 0.0000 0.3281 -0.0151 0.0006 0.0713 -0.0005 0.9196 0.0051 0.1997 -0.0155 0.0032 0.0017 0.0278 -0.0178 -0.0078 ( 33.71%) 0.5806* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0003 -0.0028 -0.0294 -0.0029 4. (1.99988) CR ( 1) N 1 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 5. (1.99682) LP ( 1) N 1 s( 57.99%)p 0.72( 41.96%)d 0.00( 0.05%) 0.0001 0.7614 0.0162 0.0000 -0.0075 -0.0004 -0.1329 0.0006 -0.6338 0.0089 0.0001 -0.0001 -0.0075 0.0019 -0.0209 6. (0.00000) RY*( 1) N 1 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%)p 0.00( 0.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 10. (0.00001) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 15. (0.00000) RY*(10) N 1 s( 0.01%)p 3.25( 0.05%)d99.99( 99.94%) 16. (0.00113) RY*( 1) H 2 s( 72.06%)p 0.39( 27.94%) -0.0074 0.8489 -0.1213 0.0223 -0.5140 17. (0.00024) RY*( 2) H 2 s( 6.53%)p14.31( 93.47%) 0.0084 0.2554 0.4026 0.8012 0.3615 18. (0.00006) RY*( 3) H 2 s( 19.69%)p 4.08( 80.31%) 19. (0.00000) RY*( 4) H 2 s( 1.81%)p54.15( 98.19%) 20. (0.00143) RY*( 1) H 3 s( 75.98%)p 0.32( 24.02%) -0.0068 0.8717 0.0503 -0.0120 -0.4873 21. (0.00026) RY*( 2) H 3 s( 5.38%)p17.60( 94.62%) 0.0087 0.2317 -0.3010 0.8511 0.3623 22. (0.00008) RY*( 3) H 3 s( 18.34%)p 4.45( 81.66%) 23. (0.00000) RY*( 4) H 3 s( 0.40%)p99.99( 99.60%) 24. (0.00086) RY*( 1) H 4 s( 72.67%)p 0.38( 27.33%) -0.0064 0.8524 0.0031 -0.1636 -0.4965 25. (0.00027) RY*( 2) H 4 s( 25.56%)p 2.91( 74.44%) 0.0114 0.5055 0.2482 0.2934 0.7725 26. (0.00018) RY*( 3) H 4 s( 1.66%)p59.07( 98.34%) 0.0031 0.1290 -0.9621 0.1833 0.1550 27. (0.00000) RY*( 4) H 4 s( 0.19%)p99.99( 99.81%) 28. (0.00080) BD*( 1) N 1 - H 2 ( 32.11%) 0.5667* N 1 s( 14.19%)p 6.04( 85.72%)d 0.01( 0.09%) 0.0000 -0.3765 0.0141 0.0000 -0.7150 -0.0025 0.2995 0.0138 -0.5059 0.0103 0.0015 -0.0255 0.0055 -0.0131 -0.0071 ( 67.89%) -0.8239* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0002 0.0286 -0.0074 0.0078 29. (0.00082) BD*( 1) N 1 - H 3 ( 31.05%) 0.5572* N 1 s( 17.09%)p 4.84( 82.81%)d 0.01( 0.09%) 0.0000 0.4130 -0.0179 -0.0005 -0.6944 -0.0101 -0.2124 -0.0145 0.5481 -0.0062 0.0002 -0.0265 -0.0025 0.0120 0.0089 ( 68.95%) -0.8304* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0000 0.0297 0.0050 -0.0110 30. (0.00010) BD*( 1) N 1 - H 4 ( 33.71%) 0.5806* N 1 s( 10.79%)p 8.26( 89.09%)d 0.01( 0.12%) 0.0000 -0.3281 0.0151 -0.0006 -0.0713 0.0005 -0.9196 -0.0051 -0.1997 0.0155 -0.0032 -0.0017 -0.0278 0.0178 0.0078 ( 66.29%) -0.8142* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 -0.0003 0.0028 0.0294 0.0029 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) N 1 - H 2 64.4 345.2 57.7 336.4 10.2 -- -- -- 2. BD ( 1) N 1 - H 3 60.2 190.4 53.8 197.9 8.9 -- -- -- 3. BD ( 1) N 1 - H 4 75.8 84.5 78.8 85.6 3.2 -- -- -- 5. LP ( 1) N 1 -- -- 168.0 266.6 -- -- -- -- 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 5. LP ( 1) N 1 / 16. RY*( 1) H 2 0.85 1.65 0.033 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.08 1.57 0.037 5. LP ( 1) N 1 / 24. RY*( 1) H 4 0.78 1.63 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99887 -0.47418 2. BD ( 1) N 1 - H 3 1.99880 -0.50820 3. BD ( 1) N 1 - H 4 1.99938 -0.45543 4. CR ( 1) N 1 1.99988 -14.27867 5. LP ( 1) N 1 1.99682 -0.47450 20(v),16(v),24(v) 6. RY*( 1) N 1 0.00000 1.09470 7. RY*( 2) N 1 0.00000 3.58544 8. RY*( 3) N 1 0.00000 0.84752 9. RY*( 4) N 1 0.00000 0.78323 10. RY*( 5) N 1 0.00001 0.72507 11. RY*( 6) N 1 0.00000 1.89649 12. RY*( 7) N 1 0.00000 2.22451 13. RY*( 8) N 1 0.00000 1.88440 14. RY*( 9) N 1 0.00000 2.25112 15. RY*( 10) N 1 0.00000 1.90274 16. RY*( 1) H 2 0.00113 1.17136 17. RY*( 2) H 2 0.00024 2.07470 18. RY*( 3) H 2 0.00006 2.04241 19. RY*( 4) H 2 0.00000 2.28111 20. RY*( 1) H 3 0.00143 1.09307 21. RY*( 2) H 3 0.00026 2.11367 22. RY*( 3) H 3 0.00008 2.01148 23. RY*( 4) H 3 0.00000 2.44316 24. RY*( 1) H 4 0.00086 1.15327 25. RY*( 2) H 4 0.00027 1.87635 26. RY*( 3) H 4 0.00018 2.12817 27. RY*( 4) H 4 0.00000 2.45975 28. BD*( 1) N 1 - H 2 0.00080 0.12214 29. BD*( 1) N 1 - H 3 0.00082 0.18285 30. BD*( 1) N 1 - H 4 0.00010 0.12507 ------------------------------- Total Lewis 9.99375 ( 99.9375%) Valence non-Lewis 0.00172 ( 0.0172%) Rydberg non-Lewis 0.00453 ( 0.0453%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 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 7 0.081829429 0.025641397 -0.064504354 2 1 -0.028436325 0.085819134 0.043311800 3 1 -0.019606013 -0.070339513 -0.055924494 4 1 -0.033787091 -0.041121018 0.077117049 ------------------------------------------------------------------- Cartesian Forces: Max 0.085819134 RMS 0.056864566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097208346 RMS 0.063190189 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18600 R2 0.00000 0.22413 R3 0.00000 0.00000 0.18600 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.07905 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.22413 RFO step: Lambda=-9.83152109D-02 EMin= 7.90531882D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.11282697 RMS(Int)= 0.00376305 Iteration 2 RMS(Cart)= 0.00279974 RMS(Int)= 0.00003711 Iteration 3 RMS(Cart)= 0.00000825 RMS(Int)= 0.00003626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.09721 0.00000 -0.17852 -0.17852 2.27812 R2 2.32981 -0.08855 0.00000 -0.14339 -0.14339 2.18642 R3 2.45664 -0.09361 0.00000 -0.17192 -0.17192 2.28472 A1 2.08626 -0.02986 0.00000 -0.08464 -0.08471 2.00155 A2 1.60614 0.01492 0.00000 0.02665 0.02663 1.63277 A3 1.67916 0.00540 0.00000 0.00842 0.00841 1.68756 D1 -2.09439 0.02746 0.00000 0.08083 0.08076 -2.01363 Item Value Threshold Converged? Maximum Force 0.097208 0.000450 NO RMS Force 0.063190 0.000300 NO Maximum Displacement 0.174019 0.001800 NO RMS Displacement 0.112640 0.001200 NO Predicted change in Energy=-4.267412D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.816117 -0.090195 0.213883 2 1 0 -3.233950 -1.112554 -0.049104 3 1 0 -3.288784 0.578221 0.997333 4 1 0 -3.401463 0.485975 -0.764804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.205529 0.000000 3 H 1.157002 1.989160 0.000000 4 H 1.209023 1.759426 1.768143 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 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 7 0 -0.014983 -0.057383 -0.149354 2 1 0 1.008860 -0.384796 0.396400 3 1 0 -0.978307 -0.307544 0.440628 4 1 0 0.074326 1.094023 0.208453 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7756316 191.1486706 144.9106413 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.2042050463 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 30 RedAO= T EigKep= 3.00D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mtp16\Desktop\1styearlab\Markp_nh3opt_lab1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 -0.026810 0.003685 -0.004963 Ang= -3.15 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5049796503 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0183 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 7 0.081852996 0.018001050 -0.056071229 2 1 -0.029714824 0.073587014 0.035664896 3 1 -0.019655493 -0.056236955 -0.044538605 4 1 -0.032482680 -0.035351110 0.064944939 ------------------------------------------------------------------- Cartesian Forces: Max 0.081852996 RMS 0.049827393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084536204 RMS 0.053537577 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.78D-02 DEPred=-4.27D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3178D-01 Trust test= 1.12D+00 RLast= 3.11D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14221 R2 -0.03504 0.20002 R3 -0.04083 -0.03196 0.14805 A1 -0.01510 -0.01059 -0.01381 0.15536 A2 0.01217 0.01325 0.01199 0.00552 0.15976 A3 0.00984 0.01221 0.00996 0.00503 0.00113 D1 -0.01256 -0.01692 -0.01296 -0.00693 -0.00264 A3 D1 A3 0.16255 D1 -0.00473 0.01069 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15311524 RMS(Int)= 0.09332380 Iteration 2 RMS(Cart)= 0.08307759 RMS(Int)= 0.00047849 Iteration 3 RMS(Cart)= 0.00038551 RMS(Int)= 0.00010057 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27812 -0.08454 -0.35705 0.00000 -0.35705 1.92107 R2 2.18642 -0.07161 -0.28679 0.00000 -0.28679 1.89963 R3 2.28472 -0.08056 -0.34384 0.00000 -0.34384 1.94088 A1 2.00155 -0.02292 -0.16942 0.00000 -0.16961 1.83194 A2 1.63277 0.01747 0.05327 0.00000 0.05324 1.68601 A3 1.68756 0.01003 0.01682 0.00000 0.01679 1.70435 D1 -2.01363 0.01922 0.16153 0.00000 0.16134 -1.85229 Item Value Threshold Converged? Maximum Force 0.084536 0.000450 NO RMS Force 0.053538 0.000300 NO Maximum Displacement 0.349240 0.001800 NO RMS Displacement 0.221713 0.001200 NO Predicted change in Energy=-7.034049D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.786095 -0.074294 0.160344 2 1 0 -3.250475 -0.927745 0.025499 3 1 0 -3.286923 0.436343 0.867865 4 1 0 -3.416823 0.427143 -0.656400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016587 0.000000 3 H 1.005241 1.603634 0.000000 4 H 1.027070 1.525903 1.529818 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 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 7 0 -0.004592 -0.022049 -0.141612 2 1 0 0.798273 -0.404837 0.350659 3 1 0 -0.804568 -0.357019 0.366661 4 1 0 0.038437 0.916202 0.273965 --------------------------------------------------------------------- Rotational constants (GHZ): 296.5727421 272.4295436 206.9785176 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9580303030 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 30 RedAO= T EigKep= 2.06D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mtp16\Desktop\1styearlab\Markp_nh3opt_lab1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998139 -0.059341 0.013206 -0.004737 Ang= -6.99 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5543417384 A.U. after 11 cycles NFock= 11 Conv=0.48D-09 -V/T= 2.0082 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 7 0.008605222 0.004662585 -0.024332453 2 1 -0.000756311 -0.010260260 0.009943255 3 1 0.004367192 0.001375539 0.019476017 4 1 -0.012216103 0.004222136 -0.005086819 ------------------------------------------------------------------- Cartesian Forces: Max 0.024332453 RMS 0.011127242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023160527 RMS 0.013663529 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21292 R2 0.02574 0.24875 R3 0.02020 0.01927 0.20030 A1 -0.00804 -0.00785 -0.00888 0.15293 A2 0.01380 0.01334 0.01294 0.00445 0.15930 A3 0.01286 0.01241 0.01174 0.00308 0.00031 D1 -0.02105 -0.02030 -0.01892 -0.00409 -0.00138 A3 D1 A3 0.16106 D1 -0.00244 0.00736 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08024 0.14710 0.16002 0.18570 0.20649 Eigenvalues --- 0.28264 RFO step: Lambda=-6.56135520D-03 EMin= 8.02366382D-02 Quartic linear search produced a step of -0.03893. Iteration 1 RMS(Cart)= 0.07492072 RMS(Int)= 0.00716215 Iteration 2 RMS(Cart)= 0.00426428 RMS(Int)= 0.00559368 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00559368 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00559368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92107 0.00690 0.01390 -0.01246 0.00144 1.92251 R2 1.89963 0.01658 0.01116 0.03437 0.04553 1.94516 R3 1.94088 0.00171 0.01338 -0.03637 -0.02298 1.91790 A1 1.83194 -0.00478 0.00660 -0.04412 -0.04787 1.78407 A2 1.68601 0.02316 -0.00207 0.14281 0.13744 1.82344 A3 1.70435 0.02041 -0.00065 0.12200 0.11804 1.82239 D1 -1.85229 -0.00238 -0.00628 0.00088 -0.01489 -1.86718 Item Value Threshold Converged? Maximum Force 0.023161 0.000450 NO RMS Force 0.013664 0.000300 NO Maximum Displacement 0.081521 0.001800 NO RMS Displacement 0.073887 0.001200 NO Predicted change in Energy=-3.427157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.754047 -0.059359 0.120687 2 1 0 -3.253803 -0.943691 0.068638 3 1 0 -3.284902 0.410367 0.907318 4 1 0 -3.447562 0.454130 -0.699335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017348 0.000000 3 H 1.029333 1.593055 0.000000 4 H 1.014909 1.606621 1.615459 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 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 7 0 0.005800 -0.000838 -0.128121 2 1 0 -0.307012 -0.870665 0.296786 3 1 0 -0.634778 0.688289 0.289361 4 1 0 0.901192 0.188240 0.310698 --------------------------------------------------------------------- Rotational constants (GHZ): 291.9733902 284.9248666 194.5908448 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8787023438 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 30 RedAO= T EigKep= 2.15D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mtp16\Desktop\1styearlab\Markp_nh3opt_lab1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784002 -0.034841 0.043335 0.618263 Ang= -76.74 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5573827155 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0091 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 7 0.007409215 0.002089162 0.011227513 2 1 -0.001445540 -0.004259470 -0.002472907 3 1 -0.006035629 -0.000331535 -0.004989150 4 1 0.000071954 0.002501843 -0.003765456 ------------------------------------------------------------------- Cartesian Forces: Max 0.011227513 RMS 0.004945869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006714952 RMS 0.003883970 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.04D-03 DEPred=-3.43D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 8.4853D-01 5.8433D-01 Trust test= 8.87D-01 RLast= 1.95D-01 DXMaxT set to 5.84D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21081 R2 0.02632 0.29178 R3 0.01863 0.01008 0.20129 A1 -0.00735 -0.02067 -0.00555 0.15640 A2 0.00807 0.03642 0.00389 0.00004 0.15439 A3 0.00811 0.03414 0.00366 -0.00133 -0.00245 D1 -0.01926 -0.01170 -0.01961 -0.00733 0.00800 A3 D1 A3 0.16003 D1 0.00587 0.00775 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06628 0.13879 0.16012 0.18610 0.21772 Eigenvalues --- 0.32137 RFO step: Lambda=-7.18212189D-04 EMin= 6.62832953D-02 Quartic linear search produced a step of -0.05430. Iteration 1 RMS(Cart)= 0.02133265 RMS(Int)= 0.00055038 Iteration 2 RMS(Cart)= 0.00048937 RMS(Int)= 0.00007459 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92251 0.00312 -0.00008 0.01138 0.01130 1.93381 R2 1.94516 -0.00671 -0.00247 -0.02638 -0.02885 1.91631 R3 1.91790 0.00433 0.00125 0.01517 0.01642 1.93432 A1 1.78407 0.00357 0.00260 0.03954 0.04200 1.82607 A2 1.82344 0.00077 -0.00746 0.02900 0.02149 1.84494 A3 1.82239 0.00040 -0.00641 0.02421 0.01775 1.84014 D1 -1.86718 -0.00430 0.00081 -0.06160 -0.06092 -1.92810 Item Value Threshold Converged? Maximum Force 0.006715 0.000450 NO RMS Force 0.003884 0.000300 NO Maximum Displacement 0.032352 0.001800 NO RMS Displacement 0.021254 0.001200 NO Predicted change in Energy=-3.745637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.736927 -0.057847 0.128080 2 1 0 -3.257876 -0.960100 0.067630 3 1 0 -3.293243 0.415952 0.907173 4 1 0 -3.452268 0.463441 -0.705575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.023330 0.000000 3 H 1.014065 1.612329 0.000000 4 H 1.023598 1.631596 1.621266 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 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 7 0 0.000988 0.000720 -0.121634 2 1 0 -0.683444 -0.644529 0.281369 3 1 0 -0.226164 0.901591 0.284766 4 1 0 0.902696 -0.262100 0.285306 --------------------------------------------------------------------- Rotational constants (GHZ): 294.5253406 288.4053237 190.6598615 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8704308031 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 30 RedAO= T EigKep= 2.19D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mtp16\Desktop\1styearlab\Markp_nh3opt_lab1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970358 -0.005543 -0.008078 0.241473 Ang= -27.97 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5576833849 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0093 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 7 0.002647084 -0.003380982 -0.005245353 2 1 -0.002430058 0.003148455 -0.001210381 3 1 0.000883345 0.002910194 0.003111721 4 1 -0.001100370 -0.002677667 0.003344012 ------------------------------------------------------------------- Cartesian Forces: Max 0.005245353 RMS 0.002911618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004393212 RMS 0.002830071 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -3.01D-04 DEPred=-3.75D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 9.8272D-01 2.5949D-01 Trust test= 8.03D-01 RLast= 8.65D-02 DXMaxT set to 5.84D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25903 R2 -0.02578 0.34947 R3 0.07345 -0.04951 0.26369 A1 -0.03236 0.00724 -0.03380 0.10147 A2 0.02582 0.01880 0.02384 -0.03580 0.15154 A3 0.01264 0.03080 0.00860 -0.03312 -0.01132 D1 -0.04370 0.01509 -0.04743 -0.00554 -0.00505 A3 D1 A3 0.14865 D1 -0.00094 0.01843 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03910 0.14903 0.16023 0.18621 0.31462 Eigenvalues --- 0.40009 RFO step: Lambda=-2.04730182D-04 EMin= 3.90999583D-02 Quartic linear search produced a step of -0.15387. Iteration 1 RMS(Cart)= 0.01285519 RMS(Int)= 0.00014948 Iteration 2 RMS(Cart)= 0.00013549 RMS(Int)= 0.00003682 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93381 -0.00384 -0.00174 -0.01181 -0.01355 1.92026 R2 1.91631 0.00414 0.00444 0.00401 0.00845 1.92475 R3 1.93432 -0.00439 -0.00253 -0.01276 -0.01529 1.91903 A1 1.82607 0.00146 -0.00646 0.03283 0.02630 1.85237 A2 1.84494 -0.00123 -0.00331 0.00911 0.00578 1.85072 A3 1.84014 -0.00006 -0.00273 0.01329 0.01054 1.85068 D1 -1.92810 -0.00111 0.00937 -0.04554 -0.03623 -1.96433 Item Value Threshold Converged? Maximum Force 0.004393 0.000450 NO RMS Force 0.002830 0.000300 NO Maximum Displacement 0.018964 0.001800 NO RMS Displacement 0.012812 0.001200 NO Predicted change in Energy=-1.135230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.726892 -0.059442 0.126829 2 1 0 -3.262524 -0.960857 0.060540 3 1 0 -3.296228 0.423621 0.913336 4 1 0 -3.454670 0.458125 -0.703397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016159 0.000000 3 H 1.018536 1.626400 0.000000 4 H 1.015507 1.622969 1.624845 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 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 7 0 0.000370 0.000043 -0.117661 2 1 0 0.645163 -0.680145 0.274976 3 1 0 -0.914251 -0.218190 0.273821 4 1 0 0.266498 0.898032 0.274829 --------------------------------------------------------------------- Rotational constants (GHZ): 295.6360557 294.5164427 189.9610086 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9069387476 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 30 RedAO= T EigKep= 2.19D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mtp16\Desktop\1styearlab\Markp_nh3opt_lab1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708805 0.002429 0.000187 -0.705400 Ang= 89.72 deg. Keep R1 ints in memory in canonical form, NReq=992426. 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) = -56.5577574300 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0091 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 7 -0.001517533 0.000544173 0.002061739 2 1 0.000841297 -0.000881457 0.000069088 3 1 -0.000032686 -0.000567370 -0.000769024 4 1 0.000708922 0.000904654 -0.001361803 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061739 RMS 0.001017725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001764392 RMS 0.000895606 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -7.40D-05 DEPred=-1.14D-04 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 9.8272D-01 1.5407D-01 Trust test= 6.52D-01 RLast= 5.14D-02 DXMaxT set to 5.84D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27364 R2 -0.04001 0.36137 R3 0.09541 -0.06974 0.29538 A1 -0.01873 -0.00189 -0.02239 0.04713 A2 0.02811 0.01417 0.02685 -0.04158 0.14765 A3 0.01317 0.02806 0.00825 -0.04637 -0.01636 D1 -0.01912 -0.00067 -0.01622 -0.01699 -0.00083 A3 D1 A3 0.14219 D1 -0.00273 0.04421 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04632 0.14407 0.16011 0.18668 0.31184 Eigenvalues --- 0.45308 RFO step: Lambda=-3.27008377D-06 EMin= 4.63243637D-02 Quartic linear search produced a step of -0.25528. Iteration 1 RMS(Cart)= 0.00354617 RMS(Int)= 0.00001969 Iteration 2 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92026 0.00116 0.00346 -0.00010 0.00336 1.92363 R2 1.92475 -0.00088 -0.00216 0.00173 -0.00043 1.92433 R3 1.91903 0.00176 0.00390 0.00161 0.00552 1.92455 A1 1.85237 -0.00024 -0.00671 0.00040 -0.00630 1.84606 A2 1.85072 -0.00018 -0.00148 -0.00356 -0.00503 1.84569 A3 1.85068 -0.00027 -0.00269 -0.00217 -0.00486 1.84582 D1 -1.96433 0.00047 0.00925 0.00202 0.01127 -1.95306 Item Value Threshold Converged? Maximum Force 0.001764 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.007122 0.001800 NO RMS Displacement 0.003552 0.001200 NO Predicted change in Energy=-1.153432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.730660 -0.059522 0.127799 2 1 0 -3.261137 -0.960259 0.061320 3 1 0 -3.295147 0.422413 0.912034 4 1 0 -3.453370 0.458815 -0.703844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017939 0.000000 3 H 1.018311 1.623777 0.000000 4 H 1.018427 1.623639 1.624014 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 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 7 0 -0.000032 -0.000085 -0.119196 2 1 0 0.173908 -0.920932 0.278278 3 1 0 -0.884779 0.310261 0.278129 4 1 0 0.711096 0.611266 0.277966 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6749375 293.5526624 190.1785799 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8914695450 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 30 RedAO= T EigKep= 2.19D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mtp16\Desktop\1styearlab\Markp_nh3opt_lab1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959372 0.000048 -0.000627 0.282145 Ang= 32.78 deg. Keep R1 ints in memory in canonical form, NReq=992426. 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) = -56.5577684248 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0092 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 7 0.000130895 0.000346492 -0.000107323 2 1 0.000039006 0.000005277 0.000020169 3 1 -0.000089751 -0.000158582 -0.000254118 4 1 -0.000080150 -0.000193187 0.000341271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346492 RMS 0.000184539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398811 RMS 0.000193042 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.10D-05 DEPred=-1.15D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 9.8272D-01 4.8154D-02 Trust test= 9.53D-01 RLast= 1.61D-02 DXMaxT set to 5.84D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27159 R2 -0.02091 0.34296 R3 0.11381 -0.04830 0.36716 A1 0.00104 -0.00814 -0.00260 0.03595 A2 0.03561 0.01010 0.03185 -0.02605 0.15758 A3 0.02339 0.02259 0.01740 -0.03554 -0.00714 D1 -0.00897 0.00216 -0.00331 -0.02547 0.01219 A3 D1 A3 0.15025 D1 0.00718 0.03533 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04417 0.14458 0.16023 0.19765 0.33130 Eigenvalues --- 0.47016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.94360626D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96003 0.03997 Iteration 1 RMS(Cart)= 0.00073231 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92363 0.00001 -0.00013 0.00076 0.00063 1.92425 R2 1.92433 -0.00031 0.00002 -0.00108 -0.00106 1.92327 R3 1.92455 -0.00040 -0.00022 -0.00117 -0.00139 1.92316 A1 1.84606 -0.00003 0.00025 -0.00107 -0.00082 1.84525 A2 1.84569 -0.00001 0.00020 -0.00030 -0.00010 1.84559 A3 1.84582 -0.00005 0.00019 -0.00054 -0.00035 1.84547 D1 -1.95306 0.00005 -0.00045 0.00155 0.00110 -1.95195 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000193 0.000300 YES Maximum Displacement 0.001201 0.001800 YES RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-4.949679D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0183 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.0184 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 105.7717 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7502 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7575 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.9018 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.730660 -0.059522 0.127799 2 1 0 -3.261137 -0.960259 0.061320 3 1 0 -3.295147 0.422413 0.912034 4 1 0 -3.453370 0.458815 -0.703844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017939 0.000000 3 H 1.018311 1.623777 0.000000 4 H 1.018427 1.623639 1.624014 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 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 7 0 -0.000032 -0.000085 -0.119196 2 1 0 0.173908 -0.920932 0.278278 3 1 0 -0.884779 0.310261 0.278129 4 1 0 0.711096 0.611266 0.277966 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6749375 293.5526624 190.1785799 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30574 -0.84452 -0.45030 -0.45019 -0.25313 Alpha virt. eigenvalues -- 0.07980 0.16910 0.16921 0.67855 0.67862 Alpha virt. eigenvalues -- 0.71437 0.87534 0.87551 0.88516 1.13355 Alpha virt. eigenvalues -- 1.41881 1.41888 1.83056 2.09349 2.24151 Alpha virt. eigenvalues -- 2.24187 2.34610 2.34646 2.79186 2.95018 Alpha virt. eigenvalues -- 2.95047 3.19793 3.42829 3.42872 3.90451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30574 -0.84452 -0.45030 -0.45019 -0.25313 1 1 N 1S 0.99274 -0.20027 -0.00003 0.00000 0.07650 2 2S 0.03460 0.41535 0.00006 0.00000 -0.16185 3 2PX 0.00000 0.00002 -0.23574 0.41664 0.00003 4 2PY 0.00000 -0.00006 0.41669 0.23575 0.00014 5 2PZ 0.00146 0.10796 -0.00013 -0.00011 0.55316 6 3S 0.00385 0.41244 0.00016 0.00004 -0.35240 7 3PX 0.00000 0.00001 -0.11347 0.20060 0.00002 8 3PY 0.00000 0.00000 0.20055 0.11350 0.00013 9 3PZ -0.00028 0.04823 -0.00004 -0.00004 0.45266 10 4XX -0.00795 -0.00784 0.01177 -0.00051 -0.00275 11 4YY -0.00795 -0.00784 -0.01176 0.00053 -0.00275 12 4ZZ -0.00810 -0.01071 -0.00001 -0.00001 0.03759 13 4XY 0.00000 0.00000 0.00061 0.01359 0.00000 14 4XZ 0.00000 0.00000 -0.01468 0.02593 0.00000 15 4YZ 0.00000 -0.00001 0.02595 0.01467 0.00000 16 2 H 1S 0.00011 0.14708 -0.26731 -0.09106 0.06578 17 2S -0.00042 0.02023 -0.19852 -0.06765 0.06993 18 3PX 0.00004 -0.00340 -0.00291 0.01261 -0.00078 19 3PY -0.00024 0.01802 -0.00737 0.00006 0.00415 20 3PZ 0.00007 -0.00522 0.00651 0.00221 0.01564 21 3 H 1S 0.00011 0.14694 0.21257 -0.18593 0.06581 22 2S -0.00041 0.02022 0.15791 -0.13815 0.06999 23 3PX -0.00022 0.01730 0.00789 -0.00115 0.00398 24 3PY 0.00008 -0.00607 0.00637 0.01085 -0.00139 25 3PZ 0.00007 -0.00521 -0.00518 0.00452 0.01563 26 4 H 1S 0.00011 0.14691 0.05480 0.27705 0.06579 27 2S -0.00041 0.02022 0.04072 0.20588 0.06998 28 3PX 0.00018 -0.01390 -0.00942 -0.00362 -0.00320 29 3PY 0.00016 -0.01195 0.00885 -0.00647 -0.00275 30 3PZ 0.00007 -0.00521 -0.00134 -0.00674 0.01563 6 7 8 9 10 V V V V V Eigenvalues -- 0.07980 0.16910 0.16921 0.67855 0.67862 1 1 N 1S -0.12780 -0.00003 0.00008 0.00003 0.00001 2 2S 0.16750 0.00004 -0.00007 0.00011 -0.00002 3 2PX 0.00004 -0.39390 -0.13400 -0.10369 -0.33035 4 2PY 0.00042 -0.13402 0.39383 -0.33043 0.10378 5 2PZ 0.19609 0.00010 -0.00017 0.00104 -0.00025 6 3S 1.80980 0.00070 -0.00188 -0.00128 0.00029 7 3PX 0.00011 -0.94855 -0.32289 0.32515 1.03708 8 3PY 0.00070 -0.32270 0.94886 1.03747 -0.32621 9 3PZ 0.47351 0.00030 -0.00060 -0.00168 0.00033 10 4XX -0.04055 -0.00145 -0.00603 -0.07674 0.08979 11 4YY -0.04054 0.00142 0.00608 0.07659 -0.08969 12 4ZZ -0.03139 -0.00001 0.00003 0.00004 -0.00001 13 4XY 0.00000 0.00703 -0.00165 -0.10368 -0.08863 14 4XZ 0.00000 -0.01370 -0.00466 -0.02582 -0.08235 15 4YZ 0.00001 -0.00466 0.01370 -0.08233 0.02588 16 2 H 1S -0.05312 -0.01458 0.10206 0.68030 -0.36335 17 2S -0.91687 -0.23025 1.61615 -0.13241 0.07043 18 3PX -0.00151 -0.00786 -0.00109 0.02370 0.04769 19 3PY 0.00801 -0.00146 -0.00034 0.01199 0.00496 20 3PZ -0.00264 -0.00076 0.00534 0.01406 -0.00754 21 3 H 1S -0.05330 -0.08124 -0.06366 -0.02532 0.77121 22 2S -0.91763 -1.28345 -1.00610 0.00487 -0.15134 23 3PX 0.00770 -0.00153 0.00219 0.01769 0.00848 24 3PY -0.00269 -0.00474 0.00595 0.05120 -0.00108 25 3PZ -0.00264 -0.00424 -0.00332 -0.00055 0.01596 26 4 H 1S -0.05333 0.09582 -0.03851 -0.65511 -0.40746 27 2S -0.91781 1.51282 -0.60760 0.12923 0.08020 28 3PX -0.00619 -0.00185 -0.00492 -0.01329 0.03339 29 3PY -0.00531 0.00238 0.00563 0.02632 -0.03200 30 3PZ -0.00264 0.00500 -0.00201 -0.01355 -0.00842 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87534 0.87551 0.88516 1.13355 1 1 N 1S -0.01150 0.00033 0.00096 0.06787 -0.07917 2 2S 0.12778 -0.00349 -0.00992 -0.67690 -1.49912 3 2PX -0.00010 -0.84202 0.28086 0.00021 -0.00003 4 2PY -0.00080 -0.28087 -0.84179 0.01356 -0.00003 5 2PZ -0.96700 -0.00021 -0.00085 -0.07933 -0.15966 6 3S 0.16738 0.00547 0.01536 1.06596 3.94864 7 3PX 0.00018 1.46972 -0.49031 -0.00057 0.00029 8 3PY 0.00167 0.49021 1.46942 -0.02343 -0.00016 9 3PZ 1.13514 -0.00055 -0.00129 -0.05527 0.74673 10 4XX 0.08139 -0.03403 0.14262 0.05710 -0.37783 11 4YY 0.08163 0.03456 -0.14113 0.06104 -0.37774 12 4ZZ 0.04328 -0.00111 -0.00313 -0.21473 -0.04280 13 4XY -0.00011 0.16373 0.03966 -0.00150 0.00000 14 4XZ 0.00000 0.12179 -0.04074 0.00001 -0.00006 15 4YZ -0.00012 0.04060 0.12203 -0.00214 0.00006 16 2 H 1S -0.00252 -0.05912 -0.44826 0.65340 -0.30233 17 2S -0.20534 0.21103 1.56151 -0.60960 -0.78048 18 3PX 0.00980 -0.03895 -0.02209 0.02128 -0.00347 19 3PY -0.05186 0.01240 0.14337 -0.11211 0.01837 20 3PZ 0.00869 -0.01043 -0.07641 -0.00956 0.08691 21 3 H 1S -0.00340 -0.36182 0.29225 0.64401 -0.30249 22 2S -0.20539 1.24941 -0.97886 -0.57839 -0.77937 23 3PX -0.04978 0.10240 -0.09642 -0.10464 0.01761 24 3PY 0.01752 -0.05945 0.00344 0.03727 -0.00615 25 3PZ 0.00871 -0.06078 0.04694 -0.01120 0.08698 26 4 H 1S -0.00368 0.43071 0.18413 0.64179 -0.30275 27 2S -0.20543 -1.46936 -0.60799 -0.56998 -0.77903 28 3PX 0.03999 0.09522 0.06549 0.08332 -0.01413 29 3PY 0.03444 0.09995 0.01202 0.07221 -0.01211 30 3PZ 0.00871 0.07102 0.02892 -0.01162 0.08692 16 17 18 19 20 V V V V V Eigenvalues -- 1.41881 1.41888 1.83056 2.09349 2.24151 1 1 N 1S 0.00000 -0.00001 -0.06520 0.00000 0.00001 2 2S -0.00009 -0.00006 -0.65029 0.00000 -0.00002 3 2PX -0.01554 -0.01139 -0.00003 -0.00010 -0.15828 4 2PY 0.01129 -0.01549 -0.00023 -0.00013 -0.01982 5 2PZ -0.00009 0.00007 -0.01966 0.00000 0.00002 6 3S 0.00020 0.00021 1.92771 0.00000 -0.00009 7 3PX -0.12555 -0.09170 0.00012 0.00007 0.68619 8 3PY 0.09182 -0.12559 0.00025 0.00056 0.08540 9 3PZ 0.00003 0.00002 0.68153 0.00000 -0.00012 10 4XX 0.33218 -0.13284 0.25713 0.00038 -0.16408 11 4YY -0.33236 0.13288 0.25674 -0.00038 0.16417 12 4ZZ 0.00015 -0.00010 -0.87797 0.00000 -0.00005 13 4XY -0.15321 -0.38335 0.00005 0.00008 0.40799 14 4XZ 0.41824 0.30582 -0.00005 -0.00017 0.22554 15 4YZ -0.30549 0.41829 -0.00018 0.00029 0.02826 16 2 H 1S 0.05421 -0.05090 -0.47127 0.00051 -0.03253 17 2S 0.02023 -0.01902 -0.28010 0.00000 -0.00053 18 3PX 0.17093 0.21002 0.00131 0.57731 -0.34386 19 3PY 0.10855 -0.03181 -0.00656 0.10865 -0.03505 20 3PZ 0.19685 -0.18458 -0.22805 -0.00030 0.02233 21 3 H 1S -0.07119 -0.02159 -0.47152 -0.00031 0.46901 22 2S -0.02657 -0.00800 -0.27960 0.00012 0.00413 23 3PX -0.11910 0.05903 -0.00609 -0.19435 -0.44930 24 3PY -0.04277 0.25812 0.00208 -0.55485 -0.00524 25 3PZ -0.25828 -0.07826 -0.22811 0.00018 -0.31646 26 4 H 1S 0.01691 0.07237 -0.47157 -0.00020 -0.43641 27 2S 0.00622 0.02694 -0.27949 -0.00011 -0.00356 28 3PX 0.15681 -0.11661 0.00487 -0.38320 -0.42244 29 3PY -0.21827 -0.01767 0.00402 0.44554 -0.11132 30 3PZ 0.06154 0.26294 -0.22802 0.00012 0.29437 21 22 23 24 25 V V V V V Eigenvalues -- 2.24187 2.34610 2.34646 2.79186 2.95018 1 1 N 1S 0.00010 -0.00004 0.00008 0.00256 -0.00003 2 2S 0.00033 -0.00008 0.00013 -0.15498 -0.00011 3 2PX 0.01965 0.15731 0.07760 -0.00006 -0.00608 4 2PY -0.15792 0.07750 -0.15752 0.00004 0.03595 5 2PZ 0.00007 0.00006 -0.00011 0.09973 0.00030 6 3S -0.00184 0.00056 -0.00096 0.40900 0.00097 7 3PX -0.08596 0.05697 0.02757 0.00013 0.06093 8 3PY 0.68668 0.02786 -0.05555 0.00080 -0.36810 9 3PZ -0.00083 0.00015 -0.00018 0.50843 0.00081 10 4XX 0.35265 0.03504 0.34645 -0.29404 0.60576 11 4YY -0.35267 -0.03526 -0.34643 -0.29310 -0.60668 12 4ZZ 0.00030 0.00006 0.00025 0.76619 0.00113 13 4XY 0.18955 -0.39925 0.04096 -0.00063 0.29184 14 4XZ -0.02795 -0.52823 -0.26051 0.00038 0.09243 15 4YZ 0.22483 -0.26031 0.52893 0.00082 -0.55867 16 2 H 1S 0.52273 -0.09155 0.32942 -0.07314 -0.00860 17 2S 0.00563 0.07315 -0.26313 -0.12497 -0.15581 18 3PX 0.06572 -0.29210 -0.07381 0.05661 0.03612 19 3PY -0.46646 -0.04481 -0.05182 -0.30261 -0.09669 20 3PZ -0.35344 -0.15771 0.56665 -0.56242 -0.38745 21 3 H 1S -0.23249 -0.23847 -0.24346 -0.07318 0.00388 22 2S -0.00225 0.19132 0.19521 -0.12531 0.07442 23 3PX 0.09590 -0.04740 0.09698 -0.29083 0.27524 24 3PY -0.36110 -0.21504 0.19308 0.10061 0.64008 25 3PZ 0.15826 -0.41258 -0.42017 -0.56239 0.18521 26 4 H 1S -0.28903 0.32957 -0.08520 -0.07324 0.00423 27 2S -0.00235 -0.26472 0.06837 -0.12530 0.08055 28 3PX -0.00968 -0.02189 -0.20044 0.23373 -0.48087 29 3PY -0.38890 0.08204 0.21811 0.19989 0.47970 30 3PZ 0.19604 0.57033 -0.14691 -0.56284 0.20011 26 27 28 29 30 V V V V V Eigenvalues -- 2.95047 3.19793 3.42829 3.42872 3.90451 1 1 N 1S -0.00002 -0.20402 0.00013 0.00037 -0.43088 2 2S 0.00015 0.72442 -0.00082 -0.00248 0.89799 3 2PX 0.03567 0.00017 0.81679 -0.19240 -0.00002 4 2PY 0.00579 0.00110 0.19191 0.81782 0.00057 5 2PZ 0.00024 0.41129 -0.00044 -0.00138 -0.38947 6 3S 0.00041 2.02278 -0.00124 -0.00412 2.56894 7 3PX -0.36824 0.00037 0.95434 -0.22454 0.00005 8 3PY -0.06109 0.00223 0.22424 0.95444 0.00009 9 3PZ 0.00035 0.40211 -0.00032 -0.00105 0.18326 10 4XX -0.25313 -0.11079 -0.26499 0.77908 -1.76421 11 4YY 0.25285 -0.11332 0.26553 -0.77801 -1.76471 12 4ZZ 0.00051 -0.69985 0.00031 0.00099 -1.34694 13 4XY 0.69987 0.00061 0.89953 0.30674 0.00048 14 4XZ -0.55885 0.00031 0.86521 -0.20383 0.00002 15 4YZ -0.09275 0.00175 0.20317 0.86589 0.00040 16 2 H 1S 0.00010 -0.41485 0.04645 1.04122 0.42470 17 2S 0.00321 -0.45429 0.02896 0.64749 -0.38183 18 3PX 0.77876 0.12286 -0.09172 -0.20219 -0.08090 19 3PY 0.14880 -0.65233 0.03313 1.09047 0.42881 20 3PZ 0.00837 0.28731 -0.02088 -0.46428 -0.25290 21 3 H 1S -0.00745 -0.41687 0.87702 -0.55889 0.42376 22 2S -0.13661 -0.45562 0.54576 -0.34739 -0.38152 23 3PX 0.04205 -0.62877 0.86727 -0.58521 0.41149 24 3PY 0.38876 0.22003 -0.35212 0.13027 -0.14427 25 3PZ -0.33936 0.28800 -0.39110 0.24899 -0.25257 26 4 H 1S 0.00713 -0.41761 -0.92250 -0.47864 0.42330 27 2S 0.13287 -0.45622 -0.57395 -0.29750 -0.38142 28 3PX 0.20300 0.50594 0.72050 0.43543 -0.33051 29 3PY -0.36789 0.43476 0.67061 0.27582 -0.28417 30 3PZ 0.33025 0.28794 0.41117 0.21329 -0.25227 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39981 3 2PX 0.00001 -0.00001 0.45833 4 2PY 0.00002 -0.00005 -0.00002 0.45842 5 2PZ 0.04429 -0.08928 0.00001 -0.00001 0.63529 6 3S -0.21146 0.45695 -0.00004 0.00000 -0.30081 7 3PX 0.00001 -0.00001 0.22066 0.00002 0.00002 8 3PY 0.00001 -0.00002 0.00002 0.22065 0.00006 9 3PZ 0.04939 -0.10648 0.00001 0.00007 0.51120 10 4XX -0.01306 -0.00617 -0.00598 0.00956 -0.00476 11 4YY -0.01306 -0.00617 0.00598 -0.00955 -0.00475 12 4ZZ -0.00603 -0.02162 0.00000 0.00000 0.03925 13 4XY 0.00000 0.00000 0.01104 0.00692 -0.00001 14 4XZ 0.00000 0.00000 0.02853 -0.00001 0.00000 15 4YZ 0.00000 0.00000 -0.00001 0.02854 -0.00001 16 2 H 1S -0.04862 0.10087 0.05016 -0.26571 0.10461 17 2S 0.00178 -0.00589 0.03723 -0.19733 0.08179 18 3PX 0.00133 -0.00257 0.01188 0.00352 -0.00160 19 3PY -0.00705 0.01361 0.00352 -0.00611 0.00848 20 3PZ 0.00462 -0.00939 -0.00122 0.00647 0.01617 21 3 H 1S -0.04858 0.10079 -0.25514 0.08949 0.10452 22 2S 0.00178 -0.00587 -0.18956 0.06648 0.08178 23 3PX -0.00677 0.01306 -0.00468 0.00604 0.00814 24 3PY 0.00237 -0.00458 0.00604 0.01042 -0.00285 25 3PZ 0.00461 -0.00939 0.00621 -0.00218 0.01617 26 4 H 1S -0.04856 0.10076 0.20503 0.17629 0.10443 27 2S 0.00178 -0.00588 0.15237 0.13102 0.08174 28 3PX 0.00544 -0.01050 0.00142 -0.00956 -0.00653 29 3PY 0.00467 -0.00903 -0.00956 0.00432 -0.00562 30 3PZ 0.00461 -0.00938 -0.00498 -0.00428 0.01617 6 7 8 9 10 6 3S 0.58861 7 3PX -0.00003 0.10623 8 3PY -0.00002 0.00003 0.10620 9 3PZ -0.27926 0.00002 0.00009 0.41446 10 4XX -0.00459 -0.00288 0.00460 -0.00324 0.00054 11 4YY -0.00459 0.00288 -0.00460 -0.00324 -0.00001 12 4ZZ -0.03539 0.00000 0.00000 0.03300 0.00009 13 4XY 0.00000 0.00531 0.00333 0.00000 0.00000 14 4XZ 0.00000 0.01373 0.00000 0.00000 -0.00037 15 4YZ 0.00000 0.00000 0.01374 0.00000 0.00060 16 2 H 1S 0.07488 0.02413 -0.12787 0.07377 -0.00887 17 2S -0.03267 0.01791 -0.09497 0.06528 -0.00530 18 3PX -0.00226 0.00572 0.00170 -0.00104 -0.00002 19 3PY 0.01194 0.00170 -0.00294 0.00549 -0.00048 20 3PZ -0.01533 -0.00059 0.00312 0.01365 0.00015 21 3 H 1S 0.07488 -0.12283 0.04307 0.07375 0.00253 22 2S -0.03262 -0.09126 0.03199 0.06531 0.00316 23 3PX 0.01146 -0.00225 0.00291 0.00527 -0.00010 24 3PY -0.00402 0.00291 0.00502 -0.00185 0.00024 25 3PZ -0.01532 0.00299 -0.00105 0.01365 -0.00013 26 4 H 1S 0.07485 0.09872 0.08488 0.07370 -0.00166 27 2S -0.03262 0.07337 0.06308 0.06529 0.00005 28 3PX -0.00921 0.00068 -0.00460 -0.00423 0.00001 29 3PY -0.00792 -0.00460 0.00208 -0.00364 0.00041 30 3PZ -0.01531 -0.00240 -0.00206 0.01365 -0.00003 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00037 0.00000 0.00069 0.00178 15 4YZ -0.00059 0.00000 0.00043 0.00000 0.00178 16 2 H 1S 0.00352 0.00180 -0.00280 0.00313 -0.01654 17 2S 0.00390 0.00484 -0.00208 0.00232 -0.01229 18 3PX 0.00014 0.00001 0.00034 0.00074 0.00022 19 3PY -0.00013 -0.00007 -0.00001 0.00022 -0.00038 20 3PZ -0.00016 0.00129 0.00007 -0.00008 0.00040 21 3 H 1S -0.00786 0.00180 -0.00480 -0.01588 0.00557 22 2S -0.00455 0.00483 -0.00356 -0.01180 0.00414 23 3PX -0.00048 -0.00007 -0.00002 -0.00029 0.00038 24 3PY -0.00004 0.00002 0.00030 0.00038 0.00065 25 3PZ 0.00012 0.00129 0.00012 0.00039 -0.00014 26 4 H 1S -0.00366 0.00179 0.00760 0.01276 0.01097 27 2S -0.00144 0.00483 0.00565 0.00948 0.00816 28 3PX 0.00045 0.00005 -0.00011 0.00009 -0.00059 29 3PY -0.00001 0.00005 -0.00016 -0.00060 0.00027 30 3PZ 0.00002 0.00129 -0.00018 -0.00031 -0.00027 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13361 0.09858 18 3PX -0.00185 -0.00080 0.00036 19 3PY 0.00977 0.00423 -0.00008 0.00079 20 3PZ -0.00336 -0.00091 0.00003 -0.00015 0.00064 21 3 H 1S -0.02790 -0.04410 -0.00703 0.00269 0.00247 22 2S -0.04411 -0.03340 -0.00465 -0.00103 0.00342 23 3PX 0.00160 -0.00172 -0.00020 0.00054 0.00004 24 3PY -0.00735 -0.00444 0.00028 -0.00032 0.00015 25 3PZ 0.00247 0.00342 0.00016 0.00002 0.00050 26 4 H 1S -0.02788 -0.04410 0.00557 0.00506 0.00246 27 2S -0.04411 -0.03342 0.00471 0.00073 0.00342 28 3PX 0.00119 0.00322 0.00006 -0.00039 -0.00009 29 3PY -0.00743 -0.00350 -0.00013 -0.00058 0.00013 30 3PZ 0.00247 0.00342 -0.00015 -0.00004 0.00050 21 22 23 24 25 21 3 H 1S 0.21135 22 2S 0.13366 0.09866 23 3PX 0.00939 0.00407 0.00076 24 3PY -0.00329 -0.00143 -0.00015 0.00039 25 3PZ -0.00336 -0.00091 -0.00015 0.00005 0.00064 26 4 H 1S -0.02789 -0.04409 0.00584 0.00474 0.00246 27 2S -0.04410 -0.03341 0.00143 0.00455 0.00342 28 3PX -0.00716 -0.00298 -0.00065 -0.00002 0.00011 29 3PY 0.00229 0.00371 -0.00028 0.00013 -0.00011 30 3PZ 0.00246 0.00342 -0.00006 -0.00014 0.00050 26 27 28 29 30 26 4 H 1S 0.21134 27 2S 0.13369 0.09871 28 3PX -0.00754 -0.00327 0.00061 29 3PY -0.00649 -0.00281 0.00023 0.00054 30 3PZ -0.00335 -0.00091 0.00012 0.00010 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02721 0.39981 3 2PX 0.00000 0.00000 0.45833 4 2PY 0.00000 0.00000 0.00000 0.45842 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63529 6 3S -0.03634 0.35436 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11459 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26547 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01375 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02605 0.00278 0.07796 0.01325 17 2S 0.00014 -0.00249 0.00124 0.03478 0.00622 18 3PX -0.00001 0.00014 0.00157 0.00029 0.00006 19 3PY -0.00033 0.00394 0.00029 0.00175 0.00159 20 3PZ -0.00009 0.00117 0.00004 0.00121 0.00107 21 3 H 1S -0.00165 0.02600 0.07185 0.00884 0.01322 22 2S 0.00014 -0.00248 0.03209 0.00395 0.00622 23 3PX -0.00030 0.00363 0.00118 0.00085 0.00146 24 3PY -0.00004 0.00045 0.00085 0.00102 0.00018 25 3PZ -0.00009 0.00117 0.00112 0.00014 0.00107 26 4 H 1S -0.00165 0.02599 0.04639 0.03429 0.01320 27 2S 0.00014 -0.00248 0.02073 0.01533 0.00621 28 3PX -0.00020 0.00234 -0.00016 0.00212 0.00094 29 3PY -0.00015 0.00173 0.00212 -0.00019 0.00070 30 3PZ -0.00009 0.00117 0.00072 0.00053 0.00108 6 7 8 9 10 6 3S 0.58861 7 3PX 0.00000 0.10623 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41446 10 4XX -0.00307 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02372 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03037 0.00228 0.06401 0.01594 -0.00137 17 2S -0.02296 0.00165 0.04620 0.01371 -0.00201 18 3PX 0.00008 0.00132 0.00008 0.00002 0.00000 19 3PY 0.00230 0.00008 0.00005 0.00061 -0.00007 20 3PZ 0.00128 0.00001 0.00035 0.00263 -0.00001 21 3 H 1S 0.03036 0.05905 0.00726 0.01592 0.00106 22 2S -0.02291 0.04264 0.00524 0.01370 0.00138 23 3PX 0.00212 0.00000 0.00024 0.00057 -0.00002 24 3PY 0.00026 0.00024 0.00106 0.00007 -0.00005 25 3PZ 0.00128 0.00032 0.00004 0.00263 0.00003 26 4 H 1S 0.03034 0.03814 0.02819 0.01590 -0.00054 27 2S -0.02291 0.02755 0.02037 0.01369 0.00002 28 3PX 0.00137 0.00006 0.00061 0.00037 0.00000 29 3PY 0.00101 0.00061 0.00026 0.00027 -0.00012 30 3PZ 0.00127 0.00021 0.00015 0.00263 0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00157 0.00036 0.00028 0.00013 0.00373 17 2S 0.00172 0.00188 0.00004 0.00002 0.00057 18 3PX -0.00002 0.00000 -0.00010 0.00009 0.00002 19 3PY -0.00004 -0.00002 0.00000 0.00002 0.00009 20 3PZ 0.00004 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00139 0.00036 0.00081 0.00343 0.00042 22 2S -0.00175 0.00188 0.00012 0.00052 0.00006 23 3PX -0.00009 -0.00001 0.00000 0.00006 0.00005 24 3PY 0.00000 0.00000 -0.00006 0.00005 0.00006 25 3PZ -0.00001 0.00008 0.00001 -0.00006 -0.00001 26 4 H 1S -0.00101 0.00036 0.00203 0.00222 0.00164 27 2S -0.00058 0.00188 0.00031 0.00034 0.00025 28 3PX -0.00012 -0.00001 0.00002 -0.00001 0.00012 29 3PY 0.00000 -0.00001 0.00001 0.00012 -0.00001 30 3PZ 0.00000 0.00008 0.00004 -0.00004 -0.00003 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08795 0.09858 18 3PX 0.00000 0.00000 0.00036 19 3PY 0.00000 0.00000 0.00000 0.00079 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00843 0.00019 0.00008 0.00000 22 2S -0.00844 -0.01563 0.00036 -0.00009 0.00000 23 3PX 0.00004 -0.00013 0.00000 0.00002 0.00000 24 3PY 0.00023 0.00040 0.00001 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00008 0.00020 0.00000 27 2S -0.00844 -0.01564 0.00019 0.00008 0.00000 28 3PX -0.00002 -0.00013 0.00000 0.00001 0.00000 29 3PY 0.00029 0.00040 0.00000 0.00003 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21135 22 2S 0.08799 0.09866 23 3PX 0.00000 0.00000 0.00076 24 3PY 0.00000 0.00000 0.00000 0.00039 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00843 0.00023 0.00004 0.00000 27 2S -0.00843 -0.01563 0.00017 0.00010 0.00000 28 3PX 0.00029 0.00035 0.00003 0.00000 0.00000 29 3PY -0.00002 -0.00008 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21134 27 2S 0.08801 0.09871 28 3PX 0.00000 0.00000 0.00061 29 3PY 0.00000 0.00000 0.00000 0.00054 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.75573 4 2PY 0.75587 5 2PZ 0.96722 6 3S 0.91003 7 3PX 0.39499 8 3PY 0.39492 9 3PZ 0.77859 10 4XX -0.00878 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00867 15 4YZ 0.00868 16 2 H 1S 0.51679 17 2S 0.21963 18 3PX 0.00473 19 3PY 0.01140 20 3PZ 0.00837 21 3 H 1S 0.51664 22 2S 0.21986 23 3PX 0.01086 24 3PY 0.00526 25 3PZ 0.00836 26 4 H 1S 0.51659 27 2S 0.21995 28 3PX 0.00860 29 3PY 0.00752 30 3PZ 0.00836 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703340 0.337950 0.337900 0.337876 2 H 0.337950 0.487684 -0.032345 -0.032361 3 H 0.337900 -0.032345 0.487769 -0.032340 4 H 0.337876 -0.032361 -0.032340 0.487849 Mulliken charges: 1 1 N -0.717066 2 H 0.239073 3 H 0.239017 4 H 0.238976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0006 Z= 1.8457 Tot= 1.8457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1582 YY= -6.1589 ZZ= -8.7238 XY= -0.0003 XZ= -0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8554 YY= 0.8547 ZZ= -1.7101 XY= -0.0003 XZ= -0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4084 YYY= -0.6521 ZZZ= 1.6128 XYY= 0.4087 XXY= 0.6527 XXZ= 0.8494 XZZ= 0.0001 YZZ= -0.0002 YYZ= 0.8493 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7206 YYYY= -9.7187 ZZZZ= -9.7139 XXXY= -0.0005 XXXZ= -0.1656 YYYX= -0.0003 YYYZ= -0.2646 ZZZX= -0.0001 ZZZY= -0.0007 XXYY= -3.2393 XXZZ= -3.2749 YYZZ= -3.2742 XXYZ= 0.2641 YYXZ= 0.1654 ZZXY= -0.0003 N-N= 1.189146954504D+01 E-N=-1.556618351292D+02 KE= 5.604456077340D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305742 21.960807 2 O -0.844523 1.812503 3 O -0.450297 1.309980 4 O -0.450189 1.309723 5 O -0.253128 1.629267 6 V 0.079795 1.024441 7 V 0.169101 1.055453 8 V 0.169206 1.055144 9 V 0.678549 1.653281 10 V 0.678619 1.653348 11 V 0.714373 2.708213 12 V 0.875339 2.900431 13 V 0.875507 2.900589 14 V 0.885165 2.591196 15 V 1.133547 2.047912 16 V 1.418809 2.413115 17 V 1.418883 2.413188 18 V 1.830556 2.869780 19 V 2.093485 2.922231 20 V 2.241508 3.248191 21 V 2.241872 3.247826 22 V 2.346104 3.391550 23 V 2.346465 3.392730 24 V 2.791856 3.725848 25 V 2.950176 3.923980 26 V 2.950466 3.924267 27 V 3.197927 5.749546 28 V 3.428291 5.349221 29 V 3.428722 5.351204 30 V 3.904514 8.821395 Total kinetic energy from orbitals= 5.604456077340D+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: Nh3 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16823 2 N 1 S Val( 2S) 1.53315 -0.57747 3 N 1 S Ryd( 3S) 0.00043 1.20788 4 N 1 S Ryd( 4S) 0.00000 3.73018 5 N 1 px Val( 2p) 1.37251 -0.16308 6 N 1 px Ryd( 3p) 0.00157 0.77578 7 N 1 py Val( 2p) 1.37253 -0.16301 8 N 1 py Ryd( 3p) 0.00158 0.77572 9 N 1 pz Val( 2p) 1.83303 -0.21388 10 N 1 pz Ryd( 3p) 0.00519 0.73497 11 N 1 dxy Ryd( 3d) 0.00016 2.41135 12 N 1 dxz Ryd( 3d) 0.00162 2.29357 13 N 1 dyz Ryd( 3d) 0.00162 2.29396 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41090 15 N 1 dz2 Ryd( 3d) 0.00193 2.07966 16 H 2 S Val( 1S) 0.62245 0.13606 17 H 2 S Ryd( 2S) 0.00093 0.57852 18 H 2 px Ryd( 2p) 0.00034 2.34097 19 H 2 py Ryd( 2p) 0.00053 2.91218 20 H 2 pz Ryd( 2p) 0.00066 2.40559 21 H 3 S Val( 1S) 0.62243 0.13566 22 H 3 S Ryd( 2S) 0.00093 0.57878 23 H 3 px Ryd( 2p) 0.00051 2.86561 24 H 3 py Ryd( 2p) 0.00036 2.38676 25 H 3 pz Ryd( 2p) 0.00066 2.40508 26 H 4 S Val( 1S) 0.62244 0.13552 27 H 4 S Ryd( 2S) 0.00093 0.57889 28 H 4 px Ryd( 2p) 0.00045 2.67210 29 H 4 py Ryd( 2p) 0.00042 2.58012 30 H 4 pz Ryd( 2p) 0.00066 2.40483 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12531 1.99982 6.11122 0.01427 8.12531 H 2 0.37509 0.00000 0.62245 0.00246 0.62491 H 3 0.37511 0.00000 0.62243 0.00246 0.62489 H 4 0.37510 0.00000 0.62244 0.00246 0.62490 ======================================================================= * Total * 0.00000 1.99982 7.97854 0.02164 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97854 ( 99.7318% of 8) Natural Minimal Basis 9.97836 ( 99.7836% of 10) Natural Rydberg Basis 0.02164 ( 0.2164% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) 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 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.84%) 0.8297* N 1 s( 24.88%)p 3.02( 75.03%)d 0.00( 0.09%) -0.0001 -0.4988 -0.0059 0.0000 -0.1512 -0.0051 0.8012 0.0272 -0.2911 0.0051 0.0032 -0.0052 0.0276 0.0081 -0.0013 ( 31.16%) 0.5582* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0054 -0.0284 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.84%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 -0.4986 -0.0059 0.0000 0.7695 0.0261 -0.2699 -0.0091 -0.2910 0.0052 0.0055 0.0265 -0.0093 -0.0068 -0.0013 ( 31.16%) 0.5582* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 -0.0273 0.0096 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.84%) 0.8297* N 1 s( 24.85%)p 3.02( 75.06%)d 0.00( 0.09%) 0.0001 0.4985 0.0059 0.0000 0.6185 0.0209 0.5318 0.0180 0.2908 -0.0052 0.0086 0.0213 0.0183 0.0013 0.0013 ( 31.16%) 0.5582* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0219 -0.0189 -0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.53%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.8618 0.0504 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.20( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0001 -0.0016 0.5218 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.0260 -0.1478 -0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0011 0.9827 0.1852 -0.0015 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.71%)p 0.38( 27.29%) 0.0038 0.8527 -0.0018 0.0006 0.5224 21. (0.00045) RY*( 2) H 3 s( 26.66%)p 2.75( 73.34%) -0.0017 0.5163 -0.1416 0.0489 -0.8432 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.3307 0.9437 -0.0005 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.73%)p 0.38( 27.27%) 0.0038 0.8528 0.0014 0.0014 0.5222 25. (0.00045) RY*( 2) H 4 s( 26.64%)p 2.75( 73.36%) -0.0017 0.5161 0.1126 0.0984 -0.8433 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0008 0.6519 -0.7583 -0.0010 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.16%) 0.5582* N 1 s( 24.88%)p 3.02( 75.03%)d 0.00( 0.09%) ( 68.84%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.16%) 0.5582* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.84%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.16%) 0.5582* N 1 s( 24.85%)p 3.02( 75.06%)d 0.00( 0.09%) ( 68.84%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) 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) N 1 - H 2 67.0 280.7 71.3 280.7 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 67.0 160.7 71.3 160.7 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 67.0 40.7 71.3 40.7 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 180.0 0.0 -- -- -- -- 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 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.16 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60423 2. BD ( 1) N 1 - H 3 1.99909 -0.60401 3. BD ( 1) N 1 - H 4 1.99909 -0.60391 4. CR ( 1) N 1 1.99982 -14.16783 5. LP ( 1) N 1 1.99721 -0.31753 20(v),16(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20752 7. RY*( 2) N 1 0.00000 3.73018 8. RY*( 3) N 1 0.00000 0.77352 9. RY*( 4) N 1 0.00000 0.77346 10. RY*( 5) N 1 0.00000 0.73748 11. RY*( 6) N 1 0.00000 2.40932 12. RY*( 7) N 1 0.00000 2.28984 13. RY*( 8) N 1 0.00000 2.29013 14. RY*( 9) N 1 0.00000 2.40909 15. RY*( 10) N 1 0.00000 2.08107 16. RY*( 1) H 2 0.00112 1.11318 17. RY*( 2) H 2 0.00045 1.84839 18. RY*( 3) H 2 0.00034 2.31984 19. RY*( 4) H 2 0.00000 2.94724 20. RY*( 1) H 3 0.00112 1.11440 21. RY*( 2) H 3 0.00045 1.84722 22. RY*( 3) H 3 0.00034 2.31957 23. RY*( 4) H 3 0.00000 2.94643 24. RY*( 1) H 4 0.00112 1.11412 25. RY*( 2) H 4 0.00045 1.84749 26. RY*( 3) H 4 0.00034 2.31950 27. RY*( 4) H 4 0.00000 2.94621 28. BD*( 1) N 1 - H 2 0.00000 0.48632 29. BD*( 1) N 1 - H 3 0.00000 0.48560 30. BD*( 1) N 1 - H 4 0.00000 0.48536 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-102|FOpt|RB3LYP|6-31G(d,p)|H3N1|MTP16|20-Ma r-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop(full,nbo)||Nh3 optimisation||0,1|N,-3.7306603089,-0.0595 218223,0.1277985098|H,-3.2611371028,-0.960259459,0.0613201994|H,-3.295 1466631,0.4224126856,0.9120336267|H,-3.4533701952,0.4588151858,-0.7038 44316||Version=EM64W-G09RevD.01|State=1-A|HF=-56.5577684|RMSD=8.776e-0 09|RMSF=1.845e-004|Dipole=0.7203171,0.060355,-0.0692571|Quadrupole=-1. 2410055,0.6223815,0.618624,-0.1570452,0.1801779,0.015374|PG=C01 [X(H3N 1)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 10:18:36 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mtp16\Desktop\1styearlab\Markp_nh3opt_lab1.chk" ---------------- Nh3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-3.7306603089,-0.0595218223,0.1277985098 H,0,-3.2611371028,-0.960259459,0.0613201994 H,0,-3.2951466631,0.4224126856,0.9120336267 H,0,-3.4533701952,0.4588151858,-0.703844316 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0183 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0184 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7717 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7502 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7575 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.9018 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.730660 -0.059522 0.127799 2 1 0 -3.261137 -0.960259 0.061320 3 1 0 -3.295147 0.422413 0.912034 4 1 0 -3.453370 0.458815 -0.703844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017939 0.000000 3 H 1.018311 1.623777 0.000000 4 H 1.018427 1.623639 1.624014 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 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 7 0 -0.000032 -0.000085 -0.119196 2 1 0 0.173908 -0.920932 0.278278 3 1 0 -0.884779 0.310261 0.278129 4 1 0 0.711096 0.611266 0.277966 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6749375 293.5526624 190.1785799 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8914695450 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 30 RedAO= T EigKep= 2.19D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mtp16\Desktop\1styearlab\Markp_nh3opt_lab1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992426. 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) = -56.5577684248 A.U. after 1 cycles NFock= 1 Conv=0.53D-09 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=969073. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.15D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.60D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.91D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.57D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.30D-14 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 63 with 12 vectors. Isotropic polarizability for W= 0.000000 8.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30574 -0.84452 -0.45030 -0.45019 -0.25313 Alpha virt. eigenvalues -- 0.07980 0.16910 0.16921 0.67855 0.67862 Alpha virt. eigenvalues -- 0.71437 0.87534 0.87551 0.88516 1.13355 Alpha virt. eigenvalues -- 1.41881 1.41888 1.83056 2.09349 2.24151 Alpha virt. eigenvalues -- 2.24187 2.34610 2.34646 2.79186 2.95018 Alpha virt. eigenvalues -- 2.95047 3.19793 3.42829 3.42872 3.90451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30574 -0.84452 -0.45030 -0.45019 -0.25313 1 1 N 1S 0.99274 -0.20027 -0.00003 0.00000 0.07650 2 2S 0.03460 0.41535 0.00006 0.00000 -0.16185 3 2PX 0.00000 0.00002 -0.23574 0.41664 0.00003 4 2PY 0.00000 -0.00006 0.41669 0.23574 0.00014 5 2PZ 0.00146 0.10796 -0.00013 -0.00011 0.55316 6 3S 0.00385 0.41244 0.00016 0.00004 -0.35240 7 3PX 0.00000 0.00001 -0.11347 0.20060 0.00002 8 3PY 0.00000 0.00000 0.20055 0.11350 0.00013 9 3PZ -0.00028 0.04823 -0.00004 -0.00004 0.45266 10 4XX -0.00795 -0.00784 0.01177 -0.00051 -0.00275 11 4YY -0.00795 -0.00784 -0.01176 0.00053 -0.00275 12 4ZZ -0.00810 -0.01071 -0.00001 -0.00001 0.03759 13 4XY 0.00000 0.00000 0.00061 0.01359 0.00000 14 4XZ 0.00000 0.00000 -0.01468 0.02593 0.00000 15 4YZ 0.00000 -0.00001 0.02595 0.01467 0.00000 16 2 H 1S 0.00011 0.14708 -0.26731 -0.09106 0.06578 17 2S -0.00042 0.02023 -0.19852 -0.06765 0.06993 18 3PX 0.00004 -0.00340 -0.00291 0.01261 -0.00078 19 3PY -0.00024 0.01802 -0.00737 0.00006 0.00415 20 3PZ 0.00007 -0.00522 0.00651 0.00221 0.01564 21 3 H 1S 0.00011 0.14694 0.21257 -0.18593 0.06581 22 2S -0.00041 0.02022 0.15791 -0.13815 0.06999 23 3PX -0.00022 0.01730 0.00789 -0.00115 0.00398 24 3PY 0.00008 -0.00607 0.00637 0.01085 -0.00139 25 3PZ 0.00007 -0.00521 -0.00518 0.00452 0.01563 26 4 H 1S 0.00011 0.14691 0.05480 0.27705 0.06579 27 2S -0.00041 0.02022 0.04072 0.20588 0.06998 28 3PX 0.00018 -0.01390 -0.00942 -0.00362 -0.00320 29 3PY 0.00016 -0.01195 0.00885 -0.00647 -0.00275 30 3PZ 0.00007 -0.00521 -0.00134 -0.00674 0.01563 6 7 8 9 10 V V V V V Eigenvalues -- 0.07980 0.16910 0.16921 0.67855 0.67862 1 1 N 1S -0.12780 -0.00003 0.00008 0.00003 0.00001 2 2S 0.16750 0.00004 -0.00007 0.00011 -0.00002 3 2PX 0.00004 -0.39389 -0.13400 -0.10369 -0.33035 4 2PY 0.00042 -0.13402 0.39383 -0.33043 0.10378 5 2PZ 0.19609 0.00010 -0.00017 0.00104 -0.00025 6 3S 1.80980 0.00070 -0.00188 -0.00128 0.00029 7 3PX 0.00011 -0.94855 -0.32289 0.32515 1.03708 8 3PY 0.00070 -0.32270 0.94886 1.03747 -0.32620 9 3PZ 0.47351 0.00030 -0.00060 -0.00168 0.00033 10 4XX -0.04055 -0.00145 -0.00603 -0.07674 0.08979 11 4YY -0.04054 0.00142 0.00608 0.07659 -0.08969 12 4ZZ -0.03139 -0.00001 0.00003 0.00004 -0.00001 13 4XY 0.00000 0.00703 -0.00165 -0.10368 -0.08863 14 4XZ 0.00000 -0.01370 -0.00466 -0.02582 -0.08235 15 4YZ 0.00001 -0.00466 0.01370 -0.08233 0.02588 16 2 H 1S -0.05312 -0.01458 0.10206 0.68030 -0.36335 17 2S -0.91687 -0.23026 1.61615 -0.13241 0.07043 18 3PX -0.00151 -0.00786 -0.00109 0.02370 0.04769 19 3PY 0.00801 -0.00146 -0.00034 0.01199 0.00496 20 3PZ -0.00264 -0.00076 0.00534 0.01406 -0.00754 21 3 H 1S -0.05330 -0.08124 -0.06366 -0.02532 0.77121 22 2S -0.91763 -1.28344 -1.00611 0.00487 -0.15134 23 3PX 0.00770 -0.00153 0.00219 0.01769 0.00848 24 3PY -0.00269 -0.00474 0.00595 0.05120 -0.00108 25 3PZ -0.00264 -0.00424 -0.00332 -0.00055 0.01596 26 4 H 1S -0.05333 0.09582 -0.03851 -0.65511 -0.40746 27 2S -0.91781 1.51283 -0.60759 0.12923 0.08020 28 3PX -0.00619 -0.00185 -0.00492 -0.01329 0.03339 29 3PY -0.00531 0.00238 0.00563 0.02632 -0.03200 30 3PZ -0.00264 0.00500 -0.00201 -0.01355 -0.00842 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87534 0.87551 0.88516 1.13355 1 1 N 1S -0.01150 0.00033 0.00096 0.06787 -0.07917 2 2S 0.12778 -0.00349 -0.00992 -0.67690 -1.49912 3 2PX -0.00010 -0.84202 0.28086 0.00021 -0.00003 4 2PY -0.00080 -0.28087 -0.84179 0.01356 -0.00003 5 2PZ -0.96700 -0.00021 -0.00085 -0.07933 -0.15966 6 3S 0.16738 0.00547 0.01536 1.06596 3.94864 7 3PX 0.00018 1.46972 -0.49032 -0.00057 0.00029 8 3PY 0.00167 0.49022 1.46942 -0.02343 -0.00016 9 3PZ 1.13514 -0.00055 -0.00129 -0.05527 0.74673 10 4XX 0.08139 -0.03403 0.14262 0.05710 -0.37783 11 4YY 0.08163 0.03456 -0.14113 0.06104 -0.37774 12 4ZZ 0.04328 -0.00111 -0.00313 -0.21473 -0.04280 13 4XY -0.00011 0.16373 0.03966 -0.00150 0.00000 14 4XZ 0.00000 0.12179 -0.04074 0.00001 -0.00006 15 4YZ -0.00012 0.04060 0.12203 -0.00214 0.00006 16 2 H 1S -0.00252 -0.05912 -0.44826 0.65340 -0.30233 17 2S -0.20534 0.21103 1.56151 -0.60960 -0.78048 18 3PX 0.00980 -0.03895 -0.02209 0.02128 -0.00347 19 3PY -0.05186 0.01240 0.14337 -0.11211 0.01837 20 3PZ 0.00869 -0.01043 -0.07641 -0.00956 0.08691 21 3 H 1S -0.00340 -0.36182 0.29225 0.64401 -0.30249 22 2S -0.20539 1.24940 -0.97886 -0.57839 -0.77937 23 3PX -0.04978 0.10240 -0.09642 -0.10464 0.01761 24 3PY 0.01752 -0.05945 0.00344 0.03727 -0.00615 25 3PZ 0.00871 -0.06078 0.04694 -0.01120 0.08698 26 4 H 1S -0.00368 0.43071 0.18413 0.64179 -0.30275 27 2S -0.20543 -1.46936 -0.60799 -0.56998 -0.77903 28 3PX 0.03999 0.09522 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3PY 0.00101 0.00061 0.00026 0.00027 -0.00012 30 3PZ 0.00127 0.00021 0.00015 0.00263 0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00157 0.00036 0.00028 0.00013 0.00373 17 2S 0.00172 0.00188 0.00004 0.00002 0.00057 18 3PX -0.00002 0.00000 -0.00010 0.00009 0.00002 19 3PY -0.00004 -0.00002 0.00000 0.00002 0.00009 20 3PZ 0.00004 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00139 0.00036 0.00081 0.00343 0.00042 22 2S -0.00175 0.00188 0.00012 0.00052 0.00006 23 3PX -0.00009 -0.00001 0.00000 0.00006 0.00005 24 3PY 0.00000 0.00000 -0.00006 0.00005 0.00006 25 3PZ -0.00001 0.00008 0.00001 -0.00006 -0.00001 26 4 H 1S -0.00101 0.00036 0.00203 0.00222 0.00164 27 2S -0.00058 0.00188 0.00031 0.00034 0.00025 28 3PX -0.00012 -0.00001 0.00002 -0.00001 0.00012 29 3PY 0.00000 -0.00001 0.00001 0.00012 -0.00001 30 3PZ 0.00000 0.00008 0.00004 -0.00004 -0.00003 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08795 0.09858 18 3PX 0.00000 0.00000 0.00036 19 3PY 0.00000 0.00000 0.00000 0.00079 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00843 0.00019 0.00008 0.00000 22 2S -0.00844 -0.01563 0.00036 -0.00009 0.00000 23 3PX 0.00004 -0.00013 0.00000 0.00002 0.00000 24 3PY 0.00023 0.00040 0.00001 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00008 0.00020 0.00000 27 2S -0.00844 -0.01564 0.00019 0.00008 0.00000 28 3PX -0.00002 -0.00013 0.00000 0.00001 0.00000 29 3PY 0.00029 0.00040 0.00000 0.00003 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21135 22 2S 0.08799 0.09866 23 3PX 0.00000 0.00000 0.00076 24 3PY 0.00000 0.00000 0.00000 0.00039 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00843 0.00023 0.00004 0.00000 27 2S -0.00843 -0.01563 0.00017 0.00010 0.00000 28 3PX 0.00029 0.00035 0.00003 0.00000 0.00000 29 3PY -0.00002 -0.00008 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21134 27 2S 0.08801 0.09871 28 3PX 0.00000 0.00000 0.00061 29 3PY 0.00000 0.00000 0.00000 0.00054 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.75573 4 2PY 0.75587 5 2PZ 0.96722 6 3S 0.91003 7 3PX 0.39499 8 3PY 0.39492 9 3PZ 0.77859 10 4XX -0.00878 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00867 15 4YZ 0.00868 16 2 H 1S 0.51679 17 2S 0.21963 18 3PX 0.00473 19 3PY 0.01140 20 3PZ 0.00837 21 3 H 1S 0.51664 22 2S 0.21986 23 3PX 0.01086 24 3PY 0.00526 25 3PZ 0.00836 26 4 H 1S 0.51659 27 2S 0.21995 28 3PX 0.00860 29 3PY 0.00752 30 3PZ 0.00836 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703340 0.337950 0.337900 0.337876 2 H 0.337950 0.487684 -0.032345 -0.032361 3 H 0.337900 -0.032345 0.487769 -0.032340 4 H 0.337876 -0.032361 -0.032340 0.487849 Mulliken charges: 1 1 N -0.717066 2 H 0.239073 3 H 0.239017 4 H 0.238976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.390955 2 H 0.130370 3 H 0.130323 4 H 0.130262 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0006 Z= 1.8457 Tot= 1.8457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1582 YY= -6.1589 ZZ= -8.7238 XY= -0.0003 XZ= -0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8554 YY= 0.8547 ZZ= -1.7101 XY= -0.0003 XZ= -0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4084 YYY= -0.6521 ZZZ= 1.6128 XYY= 0.4087 XXY= 0.6527 XXZ= 0.8494 XZZ= 0.0001 YZZ= -0.0002 YYZ= 0.8493 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7206 YYYY= -9.7187 ZZZZ= -9.7139 XXXY= -0.0005 XXXZ= -0.1656 YYYX= -0.0003 YYYZ= -0.2646 ZZZX= -0.0001 ZZZY= -0.0007 XXYY= -3.2393 XXZZ= -3.2749 YYZZ= -3.2742 XXYZ= 0.2641 YYXZ= 0.1654 ZZXY= -0.0003 N-N= 1.189146954504D+01 E-N=-1.556618350487D+02 KE= 5.604456073861D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305742 21.960807 2 O -0.844523 1.812503 3 O -0.450297 1.309980 4 O -0.450189 1.309723 5 O -0.253128 1.629267 6 V 0.079795 1.024441 7 V 0.169101 1.055453 8 V 0.169206 1.055144 9 V 0.678549 1.653281 10 V 0.678619 1.653348 11 V 0.714373 2.708213 12 V 0.875339 2.900431 13 V 0.875507 2.900589 14 V 0.885165 2.591196 15 V 1.133547 2.047912 16 V 1.418809 2.413115 17 V 1.418883 2.413188 18 V 1.830556 2.869780 19 V 2.093485 2.922231 20 V 2.241508 3.248191 21 V 2.241872 3.247826 22 V 2.346104 3.391550 23 V 2.346465 3.392730 24 V 2.791856 3.725848 25 V 2.950176 3.923980 26 V 2.950466 3.924267 27 V 3.197927 5.749546 28 V 3.428291 5.349221 29 V 3.428722 5.351204 30 V 3.904514 8.821395 Total kinetic energy from orbitals= 5.604456073861D+01 Exact polarizability: 9.835 0.001 9.830 0.000 0.001 6.067 Approx polarizability: 11.934 0.001 11.927 0.001 0.002 7.116 ******************************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: Nh3 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16823 2 N 1 S Val( 2S) 1.53315 -0.57747 3 N 1 S Ryd( 3S) 0.00043 1.20788 4 N 1 S Ryd( 4S) 0.00000 3.73018 5 N 1 px Val( 2p) 1.37251 -0.16308 6 N 1 px Ryd( 3p) 0.00157 0.77578 7 N 1 py Val( 2p) 1.37253 -0.16301 8 N 1 py Ryd( 3p) 0.00158 0.77572 9 N 1 pz Val( 2p) 1.83303 -0.21388 10 N 1 pz Ryd( 3p) 0.00519 0.73497 11 N 1 dxy Ryd( 3d) 0.00016 2.41135 12 N 1 dxz Ryd( 3d) 0.00162 2.29357 13 N 1 dyz Ryd( 3d) 0.00162 2.29396 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41090 15 N 1 dz2 Ryd( 3d) 0.00193 2.07966 16 H 2 S Val( 1S) 0.62245 0.13606 17 H 2 S Ryd( 2S) 0.00093 0.57852 18 H 2 px Ryd( 2p) 0.00034 2.34097 19 H 2 py Ryd( 2p) 0.00053 2.91218 20 H 2 pz Ryd( 2p) 0.00066 2.40559 21 H 3 S Val( 1S) 0.62243 0.13566 22 H 3 S Ryd( 2S) 0.00093 0.57878 23 H 3 px Ryd( 2p) 0.00051 2.86561 24 H 3 py Ryd( 2p) 0.00036 2.38676 25 H 3 pz Ryd( 2p) 0.00066 2.40508 26 H 4 S Val( 1S) 0.62244 0.13552 27 H 4 S Ryd( 2S) 0.00093 0.57889 28 H 4 px Ryd( 2p) 0.00045 2.67210 29 H 4 py Ryd( 2p) 0.00042 2.58012 30 H 4 pz Ryd( 2p) 0.00066 2.40483 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12531 1.99982 6.11122 0.01427 8.12531 H 2 0.37509 0.00000 0.62245 0.00246 0.62491 H 3 0.37511 0.00000 0.62243 0.00246 0.62489 H 4 0.37510 0.00000 0.62244 0.00246 0.62490 ======================================================================= * Total * 0.00000 1.99982 7.97854 0.02164 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97854 ( 99.7318% of 8) Natural Minimal Basis 9.97836 ( 99.7836% of 10) Natural Rydberg Basis 0.02164 ( 0.2164% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) 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 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.84%) 0.8297* N 1 s( 24.88%)p 3.02( 75.03%)d 0.00( 0.09%) -0.0001 -0.4988 -0.0059 0.0000 -0.1512 -0.0051 0.8012 0.0272 -0.2911 0.0051 0.0032 -0.0052 0.0276 0.0081 -0.0013 ( 31.16%) 0.5582* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0054 -0.0284 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.84%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 -0.4986 -0.0059 0.0000 0.7695 0.0261 -0.2699 -0.0091 -0.2910 0.0052 0.0055 0.0265 -0.0093 -0.0068 -0.0013 ( 31.16%) 0.5582* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 -0.0273 0.0096 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.84%) 0.8297* N 1 s( 24.85%)p 3.02( 75.06%)d 0.00( 0.09%) 0.0001 0.4985 0.0059 0.0000 0.6185 0.0209 0.5318 0.0180 0.2908 -0.0052 0.0086 0.0213 0.0183 0.0013 0.0013 ( 31.16%) 0.5582* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0219 -0.0189 -0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.53%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.8618 0.0504 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.20( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0001 -0.0016 0.5218 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.0260 -0.1478 -0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0011 0.9827 0.1852 -0.0015 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.71%)p 0.38( 27.29%) 0.0038 0.8527 -0.0018 0.0006 0.5224 21. (0.00045) RY*( 2) H 3 s( 26.66%)p 2.75( 73.34%) -0.0017 0.5163 -0.1416 0.0489 -0.8432 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.3307 0.9437 -0.0005 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.73%)p 0.38( 27.27%) 0.0038 0.8528 0.0014 0.0014 0.5222 25. (0.00045) RY*( 2) H 4 s( 26.64%)p 2.75( 73.36%) -0.0017 0.5161 0.1126 0.0984 -0.8433 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0008 0.6519 -0.7583 -0.0010 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.16%) 0.5582* N 1 s( 24.88%)p 3.02( 75.03%)d 0.00( 0.09%) ( 68.84%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.16%) 0.5582* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.84%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.16%) 0.5582* N 1 s( 24.85%)p 3.02( 75.06%)d 0.00( 0.09%) ( 68.84%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) 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) N 1 - H 2 67.0 280.7 71.3 280.7 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 67.0 160.7 71.3 160.7 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 67.0 40.7 71.3 40.7 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 180.0 0.0 -- -- -- -- 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 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.16 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60423 2. BD ( 1) N 1 - H 3 1.99909 -0.60401 3. BD ( 1) N 1 - H 4 1.99909 -0.60391 4. CR ( 1) N 1 1.99982 -14.16783 5. LP ( 1) N 1 1.99721 -0.31753 20(v),16(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20752 7. RY*( 2) N 1 0.00000 3.73018 8. RY*( 3) N 1 0.00000 0.77352 9. RY*( 4) N 1 0.00000 0.77346 10. RY*( 5) N 1 0.00000 0.73748 11. RY*( 6) N 1 0.00000 2.40932 12. RY*( 7) N 1 0.00000 2.28984 13. RY*( 8) N 1 0.00000 2.29013 14. RY*( 9) N 1 0.00000 2.40909 15. RY*( 10) N 1 0.00000 2.08107 16. RY*( 1) H 2 0.00112 1.11318 17. RY*( 2) H 2 0.00045 1.84839 18. RY*( 3) H 2 0.00034 2.31984 19. RY*( 4) H 2 0.00000 2.94724 20. RY*( 1) H 3 0.00112 1.11440 21. RY*( 2) H 3 0.00045 1.84722 22. RY*( 3) H 3 0.00034 2.31957 23. RY*( 4) H 3 0.00000 2.94643 24. RY*( 1) H 4 0.00112 1.11412 25. RY*( 2) H 4 0.00045 1.84749 26. RY*( 3) H 4 0.00034 2.31950 27. RY*( 4) H 4 0.00000 2.94621 28. BD*( 1) N 1 - H 2 0.00000 0.48632 29. BD*( 1) N 1 - H 3 0.00000 0.48560 30. BD*( 1) N 1 - H 4 0.00000 0.48536 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0015 -0.0009 0.0015 41.3062 54.1304 70.5350 Low frequencies --- 1089.8322 1693.9726 1694.5147 Diagonal vibrational polarizability: 0.1275960 0.1277533 3.2984688 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 1089.8297 1693.9720 1694.5144 Red. masses -- 1.1800 1.0645 1.0644 Frc consts -- 0.8258 1.7997 1.8008 IR Inten -- 145.4728 13.5483 13.5675 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.06 -0.03 0.00 -0.03 0.06 0.00 2 1 0.04 -0.21 -0.53 0.73 0.10 -0.07 0.16 0.18 0.25 3 1 -0.20 0.07 -0.53 0.08 0.54 -0.18 -0.28 -0.48 -0.18 4 1 0.16 0.14 -0.53 0.02 -0.25 0.25 0.51 -0.53 -0.07 4 5 6 A A A Frequencies -- 3458.3291 3585.2857 3588.7696 Red. masses -- 1.0272 1.0883 1.0884 Frc consts -- 7.2384 8.2426 8.2588 IR Inten -- 1.0619 0.2747 0.2668 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.07 0.02 0.00 -0.02 0.07 0.00 2 1 -0.10 0.53 -0.17 0.04 -0.09 0.04 0.14 -0.74 0.31 3 1 0.52 -0.18 -0.18 -0.56 0.21 0.25 0.43 -0.13 -0.18 4 1 -0.42 -0.36 -0.18 -0.52 -0.46 -0.28 -0.23 -0.17 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14537 6.14793 9.48972 X 1.00000 -0.00002 -0.00002 Y 0.00002 1.00000 -0.00004 Z 0.00002 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09416 14.08829 9.12712 Rotational constants (GHZ): 293.67494 293.55266 190.17858 Zero-point vibrational energy 90382.1 (Joules/Mol) 21.60183 (Kcal/Mol) Vibrational temperatures: 1568.02 2437.24 2438.03 4975.76 5158.42 (Kelvin) 5163.43 Zero-point correction= 0.034425 (Hartree/Particle) Thermal correction to Energy= 0.037288 Thermal correction to Enthalpy= 0.038232 Thermal correction to Gibbs Free Energy= 0.015348 Sum of electronic and zero-point Energies= -56.523344 Sum of electronic and thermal Energies= -56.520481 Sum of electronic and thermal Enthalpies= -56.519537 Sum of electronic and thermal Free Energies= -56.542421 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.398 6.325 48.163 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.647 Vibrational 21.621 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.872031D-07 -7.059468 -16.255025 Total V=0 0.595340D+09 8.774765 20.204644 Vib (Bot) 0.147325D-15 -15.831725 -36.453893 Vib (V=0) 0.100579D+01 0.002509 0.005776 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214344D+03 2.331112 5.367583 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000130895 0.000346492 -0.000107322 2 1 0.000039006 0.000005277 0.000020169 3 1 -0.000089751 -0.000158582 -0.000254119 4 1 -0.000080150 -0.000193187 0.000341272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346492 RMS 0.000184539 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000398811 RMS 0.000193042 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44961 R2 -0.00258 0.44853 R3 -0.00256 -0.00257 0.44820 A1 0.00869 0.00870 -0.00722 0.05336 A2 0.02138 -0.00142 0.02398 -0.04152 0.14013 A3 -0.00141 0.02137 0.02395 -0.04151 -0.02115 D1 -0.01807 -0.01807 -0.01192 -0.02509 -0.00319 A3 D1 A3 0.14011 D1 -0.00318 0.03076 ITU= 0 Eigenvalues --- 0.04532 0.15049 0.15949 0.44910 0.45278 Eigenvalues --- 0.45353 Angle between quadratic step and forces= 30.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046610 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92363 0.00001 0.00000 0.00006 0.00006 1.92368 R2 1.92433 -0.00031 0.00000 -0.00065 -0.00065 1.92368 R3 1.92455 -0.00040 0.00000 -0.00087 -0.00087 1.92368 A1 1.84606 -0.00003 0.00000 -0.00048 -0.00048 1.84559 A2 1.84569 -0.00001 0.00000 -0.00010 -0.00010 1.84559 A3 1.84582 -0.00005 0.00000 -0.00023 -0.00023 1.84559 D1 -1.95306 0.00005 0.00000 0.00067 0.00067 -1.95238 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000193 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-3.037648D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0183 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.0184 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 105.7717 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7502 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7575 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.9018 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-102|Freq|RB3LYP|6-31G(d,p)|H3N1|MTP16|20-Ma r-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Nh3 optimisation||0,1|N,-3.7306603089,-0.0595218223,0.1277 985098|H,-3.2611371028,-0.960259459,0.0613201994|H,-3.2951466631,0.422 4126856,0.9120336267|H,-3.4533701952,0.4588151858,-0.703844316||Versio n=EM64W-G09RevD.01|State=1-A|HF=-56.5577684|RMSD=5.309e-010|RMSF=1.845 e-004|ZeroPoint=0.0344247|Thermal=0.0372876|Dipole=0.7203171,0.060355, -0.0692571|DipoleDeriv=-0.5516906,-0.0201279,0.0233064,-0.0203685,-0.3 104878,0.0018952,0.0233599,0.0018769,-0.3106856,0.16178,0.1944785,0.00 4333,0.102761,0.0688098,-0.0121415,0.0022753,-0.0211487,0.1605201,0.17 23413,-0.0892267,-0.1682215,-0.0456969,0.1235769,-0.0584418,-0.0875338 ,-0.0475572,0.0950512,0.2175694,-0.0851238,0.140582,-0.0366956,0.11810 12,0.0686881,0.0618986,0.066829,0.0551143|Polar=6.1263236,-0.3081287,9 .803739,0.3553683,0.0293736,9.8010354|PG=C01 [X(H3N1)]|NImag=0||0.2343 3147,-0.03378281,0.62867906,0.03811987,0.00350599,0.62665207,-0.101436 63,0.19850006,0.00851944,0.10033920,0.13920255,-0.33408562,-0.01986661 ,-0.16473344,0.37086873,0.00717598,-0.02567194,-0.06164608,-0.00770762 ,0.02319784,0.06108791,-0.08923436,-0.09261450,-0.16453428,0.00198765, 0.01262449,0.01763572,0.08849274,-0.06452763,-0.14106168,-0.13316446,- 0.02004580,-0.01770094,-0.03160420,0.07596806,0.14827304,-0.11246578,- 0.12612417,-0.26607708,-0.00326207,0.00094906,-0.00184344,0.13369700,0 .14474181,0.29471986,-0.04366047,-0.07210275,0.11789498,-0.00089021,0. 01290640,-0.01710409,-0.00124603,0.00860538,-0.01796915,0.04579671,-0. 04089211,-0.15353175,0.14952508,-0.01372081,-0.01908217,0.03407830,0.0 0402195,0.01048958,-0.01956670,0.05059097,0.16212434,0.06716994,0.1482 9013,-0.29892891,0.00245025,-0.00428029,0.00240161,0.01320156,0.020026 84,-0.02679934,-0.08282174,-0.16403669,0.32332664||-0.00013090,-0.0003 4649,0.00010732,-0.00003901,-0.00000528,-0.00002017,0.00008975,0.00015 858,0.00025412,0.00008015,0.00019319,-0.00034127|||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 10:18:46 2017.