Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5116. 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 05-Mar-2018 ****************************************** %chk=H:\Labs\1styearlab\IRobinson_Ammonia_Optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/cc-pvdz 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=16,11=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=16,11=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; -------------------- Ammonia Optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.13 H 0. -1.22565 0.30333 H -1.06145 0.61283 0.30333 H 1.06145 0.61283 0.30333 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) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 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 0.000000 0.000000 -0.130000 2 1 0 0.000000 -1.225652 0.303333 3 1 0 -1.061446 0.612826 0.303333 4 1 0 1.061446 0.612826 0.303333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.122891 0.000000 4 H 1.300000 2.122891 2.122891 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.130000 2 1 0 0.000000 1.225652 -0.303333 3 1 0 -1.061446 -0.612826 -0.303333 4 1 0 1.061446 -0.612826 -0.303333 --------------------------------------------------------------------- Rotational constants (GHZ): 184.5870003 184.5870003 111.2696327 Standard basis: CC-pVDZ (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 19 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2960636629 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 29 RedAO= T EigKep= 6.48D-02 NBF= 19 10 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=980295. 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) = -56.4454780194 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0196 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.36522 -0.75366 -0.38825 -0.38825 -0.24370 Alpha virt. eigenvalues -- -0.02045 0.06419 0.06419 0.45585 0.46029 Alpha virt. eigenvalues -- 0.46029 0.73277 0.79153 0.79153 1.12306 Alpha virt. eigenvalues -- 1.12306 1.16148 1.30490 1.44153 1.46587 Alpha virt. eigenvalues -- 1.46587 1.62156 1.62156 1.86809 2.15004 Alpha virt. eigenvalues -- 2.15004 2.35474 2.69637 2.69637 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.36522 -0.75366 -0.38825 -0.38825 -0.24370 1 1 N 1S 0.99654 -0.20026 0.00000 0.00000 -0.07084 2 2S 0.02284 0.44231 0.00000 0.00000 0.14823 3 3S -0.01007 0.43484 0.00000 0.00000 0.32409 4 4PX 0.00000 0.00000 0.00000 0.43541 0.00000 5 4PY 0.00000 0.00000 0.43541 0.00000 0.00000 6 4PZ -0.00170 -0.07573 0.00000 0.00000 0.53826 7 5PX 0.00000 0.00000 0.00000 0.23158 0.00000 8 5PY 0.00000 0.00000 0.23158 0.00000 0.00000 9 5PZ 0.00151 -0.02797 0.00000 0.00000 0.43457 10 6D 0 0.00000 -0.00322 0.00000 0.00000 -0.01830 11 6D+1 0.00000 0.00000 0.00000 -0.01765 0.00000 12 6D-1 0.00000 0.00000 -0.01765 0.00000 0.00000 13 6D+2 0.00000 0.00000 -0.00726 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 -0.00726 0.00000 15 2 H 1S 0.00041 0.12687 0.34486 0.00000 -0.11787 16 2S 0.00123 0.02485 0.20155 0.00000 -0.09538 17 3PX 0.00000 0.00000 0.00000 0.01330 0.00000 18 3PY 0.00021 -0.01929 -0.02088 0.00000 0.00655 19 3PZ -0.00022 0.00487 0.00951 0.00000 0.01650 20 3 H 1S 0.00041 0.12687 -0.17243 -0.29866 -0.11787 21 2S 0.00123 0.02485 -0.10078 -0.17455 -0.09538 22 3PX -0.00018 0.01671 -0.01480 -0.01234 -0.00567 23 3PY -0.00010 0.00965 0.00476 -0.01480 -0.00327 24 3PZ -0.00022 0.00487 -0.00476 -0.00824 0.01650 25 4 H 1S 0.00041 0.12687 -0.17243 0.29866 -0.11787 26 2S 0.00123 0.02485 -0.10078 0.17455 -0.09538 27 3PX 0.00018 -0.01671 0.01480 -0.01234 0.00567 28 3PY -0.00010 0.00965 0.00476 0.01480 -0.00327 29 3PZ -0.00022 0.00487 -0.00476 0.00824 0.01650 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- -0.02045 0.06419 0.06419 0.45585 0.46029 1 1 N 1S -0.10719 0.00000 0.00000 0.02804 0.00000 2 2S 0.18520 0.00000 0.00000 -0.30842 0.00000 3 3S 0.88285 0.00000 0.00000 0.64619 0.00000 4 4PX 0.00000 0.00000 0.46592 0.00000 0.00000 5 4PY 0.00000 -0.46592 0.00000 0.00000 0.20524 6 4PZ -0.27969 0.00000 0.00000 0.21912 0.00000 7 5PX 0.00000 0.00000 0.68253 0.00000 0.00000 8 5PY 0.00000 -0.68253 0.00000 0.00000 -0.02949 9 5PZ -0.33091 0.00000 0.00000 -0.09661 0.00000 10 6D 0 0.01168 0.00000 0.00000 -0.07347 0.00000 11 6D+1 0.00000 0.00000 -0.00636 0.00000 0.00000 12 6D-1 0.00000 0.00636 0.00000 0.00000 0.05409 13 6D+2 0.00000 -0.01130 0.00000 0.00000 0.09750 14 6D-2 0.00000 0.00000 0.01130 0.00000 0.00000 15 2 H 1S -0.18269 0.22622 0.00000 0.70259 -1.01117 16 2S -0.51724 0.99267 0.00000 -0.64345 1.19388 17 3PX 0.00000 0.00000 0.01411 0.00000 0.00000 18 3PY -0.00978 0.01295 0.00000 0.07890 -0.02323 19 3PZ -0.00452 -0.00962 0.00000 0.01248 0.03482 20 3 H 1S -0.18269 -0.11311 0.19591 0.70259 0.50559 21 2S -0.51724 -0.49634 0.85968 -0.64345 -0.59694 22 3PX 0.00847 0.01172 -0.00619 -0.06833 -0.04830 23 3PY 0.00489 -0.00734 -0.01172 -0.03945 0.06042 24 3PZ -0.00452 0.00481 -0.00833 0.01248 -0.01741 25 4 H 1S -0.18269 -0.11311 -0.19591 0.70259 0.50559 26 2S -0.51724 -0.49634 -0.85968 -0.64345 -0.59694 27 3PX -0.00847 -0.01172 -0.00619 0.06833 0.04830 28 3PY 0.00489 -0.00734 0.01172 -0.03945 0.06042 29 3PZ -0.00452 0.00481 0.00833 0.01248 -0.01741 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.46029 0.73277 0.79153 0.79153 1.12306 1 1 N 1S 0.00000 0.03317 0.00000 0.00000 0.00000 2 2S 0.00000 -0.15372 0.00000 0.00000 0.00000 3 3S 0.00000 -0.09294 0.00000 0.00000 0.00000 4 4PX -0.20524 0.00000 -0.89299 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 -0.89299 -0.09755 6 4PZ 0.00000 -0.94441 0.00000 0.00000 0.00000 7 5PX 0.02949 0.00000 1.48890 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 1.48890 0.26882 9 5PZ 0.00000 1.04004 0.00000 0.00000 0.00000 10 6D 0 0.00000 -0.02620 0.00000 0.00000 0.00000 11 6D+1 -0.05409 0.00000 0.00286 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00286 0.28716 13 6D+2 0.00000 0.00000 0.00000 0.04904 -0.19505 14 6D-2 -0.09750 0.00000 0.04904 0.00000 0.00000 15 2 H 1S 0.00000 0.15841 0.00000 -0.13828 -0.09531 16 2S 0.00000 0.02412 0.00000 -0.71330 -0.04432 17 3PX -0.08831 0.00000 0.16731 0.00000 0.00000 18 3PY 0.00000 -0.02210 0.00000 0.20764 0.20677 19 3PZ 0.00000 0.09772 0.00000 -0.04023 0.55516 20 3 H 1S -0.87570 0.15841 0.11976 0.06914 0.04765 21 2S 1.03393 0.02412 0.61773 0.35665 0.02216 22 3PX -0.00465 0.01914 0.19756 0.01746 0.24036 23 3PY 0.04830 0.01105 0.01746 0.17739 -0.20954 24 3PZ 0.03015 0.09772 0.03484 0.02012 -0.27758 25 4 H 1S 0.87570 0.15841 -0.11976 0.06914 0.04765 26 2S -1.03393 0.02412 -0.61773 0.35665 0.02216 27 3PX -0.00465 -0.01914 0.19756 -0.01746 -0.24036 28 3PY -0.04830 0.01105 -0.01746 0.17739 -0.20954 29 3PZ -0.03015 0.09772 -0.03484 0.02012 -0.27758 16 17 18 19 20 (E)--V (A1)--V (A2)--V (A1)--V (E)--V Eigenvalues -- 1.12306 1.16148 1.30490 1.44153 1.46587 1 1 N 1S 0.00000 0.01484 0.00000 -0.03091 0.00000 2 2S 0.00000 -1.62700 0.00000 0.78353 0.00000 3 3S 0.00000 2.27679 0.00000 -0.74649 0.00000 4 4PX 0.09755 0.00000 0.00000 0.00000 -0.47141 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00835 0.00000 -0.29402 0.00000 7 5PX -0.26882 0.00000 0.00000 0.00000 0.69277 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 -0.08668 0.00000 0.59734 0.00000 10 6D 0 0.00000 0.19609 0.00000 0.30762 0.00000 11 6D+1 -0.28716 0.00000 0.00000 0.00000 0.00264 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.19505 0.00000 0.00000 0.00000 -0.18281 15 2 H 1S 0.00000 -0.18184 0.00000 0.23952 0.00000 16 2S 0.00000 -0.31522 0.00000 0.00546 0.00000 17 3PX 0.34832 0.00000 0.58313 0.00000 -0.50875 18 3PY 0.00000 -0.02578 0.00000 0.10544 0.00000 19 3PZ 0.00000 -0.22993 0.00000 -0.45517 0.00000 20 3 H 1S -0.08254 -0.18184 0.00000 0.23952 0.33025 21 2S -0.03839 -0.31522 0.00000 0.00546 -0.11250 22 3PX -0.06800 0.02233 -0.29157 -0.09131 -0.50272 23 3PY -0.24036 0.01289 0.50501 -0.05272 0.00348 24 3PZ 0.48078 -0.22993 0.00000 -0.45517 0.21710 25 4 H 1S 0.08254 -0.18184 0.00000 0.23952 -0.33025 26 2S 0.03839 -0.31522 0.00000 0.00546 0.11250 27 3PX -0.06800 -0.02233 -0.29157 0.09131 -0.50272 28 3PY 0.24036 0.01289 -0.50501 -0.05272 -0.00348 29 3PZ -0.48078 -0.22993 0.00000 -0.45517 -0.21710 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.46587 1.62156 1.62156 1.86809 2.15004 1 1 N 1S 0.00000 0.00000 0.00000 -0.07171 0.00000 2 2S 0.00000 0.00000 0.00000 -0.42365 0.00000 3 3S 0.00000 0.00000 0.00000 1.42393 0.00000 4 4PX 0.00000 0.17475 0.00000 0.00000 0.07331 5 4PY -0.47141 0.00000 0.17475 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.02484 0.00000 7 5PX 0.00000 0.65812 0.00000 0.00000 -0.30167 8 5PY 0.69277 0.00000 0.65812 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 -0.68867 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.46668 0.00000 11 6D+1 0.00000 0.31038 0.00000 0.00000 0.73505 12 6D-1 0.00264 0.00000 0.31038 0.00000 0.00000 13 6D+2 -0.18281 0.00000 0.16911 0.00000 0.00000 14 6D-2 0.00000 0.16911 0.00000 0.00000 -0.63491 15 2 H 1S -0.38134 0.00000 -0.06147 -0.24059 0.00000 16 2S 0.12990 0.00000 -0.43551 -0.23984 0.00000 17 3PX 0.00000 -0.43310 0.00000 0.00000 0.46283 18 3PY -0.50071 0.00000 0.48932 0.58555 0.00000 19 3PZ -0.25068 0.00000 -0.52742 0.26679 0.00000 20 3 H 1S 0.19067 0.05323 0.03073 -0.24059 -0.06942 21 2S -0.06495 0.37717 0.21776 -0.23984 -0.05915 22 3PX 0.00348 0.25872 0.39942 -0.50710 0.01492 23 3PY -0.50674 0.39942 -0.20249 -0.29277 -0.25860 24 3PZ 0.12534 0.45676 0.26371 0.26679 0.22846 25 4 H 1S 0.19067 -0.05323 0.03073 -0.24059 0.06942 26 2S -0.06495 -0.37717 0.21776 -0.23984 0.05915 27 3PX -0.00348 0.25872 -0.39942 0.50710 0.01492 28 3PY -0.50674 -0.39942 -0.20249 -0.29277 0.25860 29 3PZ 0.12534 -0.45676 0.26371 0.26679 -0.22846 26 27 28 29 (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 2.15004 2.35474 2.69637 2.69637 1 1 N 1S 0.00000 -0.10023 0.00000 0.00000 2 2S 0.00000 -0.61184 0.00000 0.00000 3 3S 0.00000 1.99158 0.00000 0.00000 4 4PX 0.00000 0.00000 0.13484 0.00000 5 4PY 0.07331 0.00000 0.00000 0.13484 6 4PZ 0.00000 -0.12969 0.00000 0.00000 7 5PX 0.00000 0.00000 1.06146 0.00000 8 5PY -0.30167 0.00000 0.00000 1.06146 9 5PZ 0.00000 -0.40964 0.00000 0.00000 10 6D 0 0.00000 -0.91359 0.00000 0.00000 11 6D+1 0.00000 0.00000 -0.73962 0.00000 12 6D-1 0.73505 0.00000 0.00000 -0.73962 13 6D+2 -0.63491 0.00000 0.00000 -0.96392 14 6D-2 0.00000 0.00000 -0.96392 0.00000 15 2 H 1S 0.08015 -0.43312 0.00000 -0.65741 16 2S 0.06830 -0.27858 0.00000 -0.42838 17 3PX 0.00000 0.00000 -0.07569 0.00000 18 3PY -0.13439 0.58777 0.00000 0.83955 19 3PZ -0.26380 -0.28254 0.00000 -0.30647 20 3 H 1S -0.04008 -0.43312 0.56933 0.32870 21 2S -0.03415 -0.27858 0.37099 0.21419 22 3PX -0.25860 -0.50902 0.61074 0.39631 23 3PY 0.31353 -0.29388 0.39631 0.15312 24 3PZ 0.13190 -0.28254 0.26541 0.15324 25 4 H 1S -0.04008 -0.43312 -0.56933 0.32870 26 2S -0.03415 -0.27858 -0.37099 0.21419 27 3PX 0.25860 0.50902 0.61074 -0.39631 28 3PY 0.31353 -0.29388 -0.39631 0.15312 29 3PZ 0.13190 -0.28254 -0.26541 0.15324 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07644 2 2S -0.15263 0.43626 3 3S -0.24014 0.48029 0.58845 4 4PX 0.00000 0.00000 0.00000 0.37916 5 4PY 0.00000 0.00000 0.00000 0.00000 0.37916 6 4PZ -0.04932 0.09251 0.28306 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.20167 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.20167 9 5PZ -0.04736 0.10416 0.25732 0.00000 0.00000 10 6D 0 0.00389 -0.00828 -0.01466 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01537 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01537 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00632 14 6D-2 0.00000 0.00000 0.00000 -0.00632 0.00000 15 2 H 1S -0.03330 0.07731 0.03393 0.00000 0.30031 16 2S 0.00602 -0.00624 -0.04024 0.00000 0.17552 17 3PX 0.00000 0.00000 0.00000 0.01159 0.00000 18 3PY 0.00722 -0.01512 -0.01254 0.00000 -0.01818 19 3PZ -0.00473 0.00919 0.01493 0.00000 0.00829 20 3 H 1S -0.03330 0.07731 0.03393 -0.26008 -0.15016 21 2S 0.00602 -0.00624 -0.04024 -0.15200 -0.08776 22 3PX -0.00625 0.01309 0.01086 -0.01074 -0.01289 23 3PY -0.00361 0.00756 0.00627 -0.01289 0.00414 24 3PZ -0.00473 0.00919 0.01493 -0.00718 -0.00414 25 4 H 1S -0.03330 0.07731 0.03393 0.26008 -0.15016 26 2S 0.00602 -0.00624 -0.04024 0.15200 -0.08776 27 3PX 0.00625 -0.01309 -0.01086 -0.01074 0.01289 28 3PY -0.00361 0.00756 0.00627 0.01289 0.00414 29 3PZ -0.00473 0.00919 0.01493 0.00718 -0.00414 6 7 8 9 10 6 4PZ 0.59093 7 5PX 0.00000 0.10726 8 5PY 0.00000 0.00000 0.10726 9 5PZ 0.47206 0.00000 0.00000 0.37927 10 6D 0 -0.01921 0.00000 0.00000 -0.01572 0.00069 11 6D+1 0.00000 -0.00818 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00818 0.00000 0.00000 13 6D+2 0.00000 0.00000 -0.00336 0.00000 0.00000 14 6D-2 0.00000 -0.00336 0.00000 0.00000 0.00000 15 2 H 1S -0.14611 0.00000 0.15973 -0.10954 0.00349 16 2S -0.10645 0.00000 0.09335 -0.08428 0.00333 17 3PX 0.00000 0.00616 0.00000 0.00000 0.00000 18 3PY 0.00997 0.00000 -0.00967 0.00677 -0.00012 19 3PZ 0.01703 0.00000 0.00441 0.01407 -0.00064 20 3 H 1S -0.14611 -0.13833 -0.07986 -0.10954 0.00349 21 2S -0.10645 -0.08084 -0.04668 -0.08428 0.00333 22 3PX -0.00864 -0.00571 -0.00686 -0.00587 0.00010 23 3PY -0.00499 -0.00686 0.00220 -0.00339 0.00006 24 3PZ 0.01703 -0.00382 -0.00220 0.01407 -0.00064 25 4 H 1S -0.14611 0.13833 -0.07986 -0.10954 0.00349 26 2S -0.10645 0.08084 -0.04668 -0.08428 0.00333 27 3PX 0.00864 -0.00571 0.00686 0.00587 -0.00010 28 3PY -0.00499 0.00686 0.00220 -0.00339 0.00006 29 3PZ 0.01703 0.00382 -0.00220 0.01407 -0.00064 11 12 13 14 15 11 6D+1 0.00062 12 6D-1 0.00000 0.00062 13 6D+2 0.00000 0.00026 0.00011 14 6D-2 0.00026 0.00000 0.00000 0.00011 15 2 H 1S 0.00000 -0.01218 -0.00501 0.00000 0.29784 16 2S 0.00000 -0.00712 -0.00293 0.00000 0.16781 17 3PX -0.00047 0.00000 0.00000 -0.00019 0.00000 18 3PY 0.00000 0.00074 0.00030 0.00000 -0.02084 19 3PZ 0.00000 -0.00034 -0.00014 0.00000 0.00391 20 3 H 1S 0.01055 0.00609 0.00250 0.00434 -0.05895 21 2S 0.00616 0.00356 0.00146 0.00253 -0.04072 22 3PX 0.00044 0.00052 0.00021 0.00018 -0.00463 23 3PY 0.00052 -0.00017 -0.00007 0.00021 0.00650 24 3PZ 0.00029 0.00017 0.00007 0.00012 -0.00594 25 4 H 1S -0.01055 0.00609 0.00250 -0.00434 -0.05895 26 2S -0.00616 0.00356 0.00146 -0.00253 -0.04072 27 3PX 0.00044 -0.00052 -0.00021 0.00018 0.00463 28 3PY -0.00052 -0.00017 -0.00007 -0.00021 0.00650 29 3PZ -0.00029 0.00017 0.00007 -0.00012 -0.00594 16 17 18 19 20 16 2S 0.10068 17 3PX 0.00000 0.00035 18 3PY -0.01063 0.00000 0.00170 19 3PZ 0.00093 0.00000 -0.00037 0.00077 20 3 H 1S -0.04072 -0.00795 0.00076 -0.00594 0.29784 21 2S -0.02119 -0.00464 0.00200 -0.00482 0.16781 22 3PX -0.00406 -0.00033 -0.00010 -0.00031 0.01805 23 3PY 0.00302 -0.00039 -0.00061 0.00008 0.01042 24 3PZ -0.00482 -0.00022 0.00023 0.00050 0.00391 25 4 H 1S -0.04072 0.00795 0.00076 -0.00594 -0.05895 26 2S -0.02119 0.00464 0.00200 -0.00482 -0.04072 27 3PX 0.00406 -0.00033 0.00010 0.00031 -0.00331 28 3PY 0.00302 0.00039 -0.00061 0.00008 -0.00726 29 3PZ -0.00482 0.00022 0.00023 0.00050 -0.00594 21 22 23 24 25 21 2S 0.10068 22 3PX 0.00920 0.00137 23 3PY 0.00531 0.00058 0.00069 24 3PZ 0.00093 0.00032 0.00018 0.00077 25 4 H 1S -0.04072 0.00331 -0.00726 -0.00594 0.29784 26 2S -0.02119 0.00059 -0.00502 -0.00482 0.16781 27 3PX -0.00059 -0.00076 0.00015 0.00009 -0.01805 28 3PY -0.00502 -0.00015 -0.00019 -0.00030 0.01042 29 3PZ -0.00482 -0.00009 -0.00030 0.00050 0.00391 26 27 28 29 26 2S 0.10068 27 3PX -0.00920 0.00137 28 3PY 0.00531 -0.00058 0.00069 29 3PZ 0.00093 -0.00032 0.00018 0.00077 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07644 2 2S -0.03303 0.43626 3 3S -0.04364 0.38194 0.58845 4 4PX 0.00000 0.00000 0.00000 0.37916 5 4PY 0.00000 0.00000 0.00000 0.00000 0.37916 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.10530 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10530 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.00064 0.01241 0.01145 0.00000 0.05483 16 2S 0.00034 -0.00200 -0.02330 0.00000 0.02364 17 3PX 0.00000 0.00000 0.00000 0.00094 0.00000 18 3PY -0.00020 0.00346 0.00325 0.00000 0.00477 19 3PZ -0.00005 0.00074 0.00137 0.00000 0.00101 20 3 H 1S -0.00064 0.01241 0.01145 0.04112 0.01371 21 2S 0.00034 -0.00200 -0.02330 0.01773 0.00591 22 3PX -0.00015 0.00260 0.00244 0.00190 0.00192 23 3PY -0.00005 0.00087 0.00081 0.00192 -0.00002 24 3PZ -0.00005 0.00074 0.00137 0.00076 0.00025 25 4 H 1S -0.00064 0.01241 0.01145 0.04112 0.01371 26 2S 0.00034 -0.00200 -0.02330 0.01773 0.00591 27 3PX -0.00015 0.00260 0.00244 0.00190 0.00192 28 3PY -0.00005 0.00087 0.00081 0.00192 -0.00002 29 3PZ -0.00005 0.00074 0.00137 0.00076 0.00025 6 7 8 9 10 6 4PZ 0.59093 7 5PX 0.00000 0.10726 8 5PY 0.00000 0.00000 0.10726 9 5PZ 0.24649 0.00000 0.00000 0.37927 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00069 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00943 0.00000 0.08182 0.01984 -0.00026 16 2S 0.00507 0.00000 0.04241 0.01354 -0.00006 17 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 18 3PY 0.00121 0.00000 0.00184 0.00102 -0.00001 19 3PZ 0.00065 0.00000 0.00066 0.00258 0.00009 20 3 H 1S 0.00943 0.06137 0.02046 0.01984 -0.00026 21 2S 0.00507 0.03180 0.01060 0.01354 -0.00006 22 3PX 0.00091 0.00048 0.00127 0.00077 -0.00001 23 3PY 0.00030 0.00127 0.00029 0.00026 0.00000 24 3PZ 0.00065 0.00050 0.00017 0.00258 0.00009 25 4 H 1S 0.00943 0.06137 0.02046 0.01984 -0.00026 26 2S 0.00507 0.03180 0.01060 0.01354 -0.00006 27 3PX 0.00091 0.00048 0.00127 0.00077 -0.00001 28 3PY 0.00030 0.00127 0.00029 0.00026 0.00000 29 3PZ 0.00065 0.00050 0.00017 0.00258 0.00009 11 12 13 14 15 11 6D+1 0.00062 12 6D-1 0.00000 0.00062 13 6D+2 0.00000 0.00000 0.00011 14 6D-2 0.00000 0.00000 0.00000 0.00011 15 2 H 1S 0.00000 0.00150 0.00087 0.00000 0.29784 16 2S 0.00000 0.00022 0.00013 0.00000 0.11492 17 3PX 0.00003 0.00000 0.00000 -0.00004 0.00000 18 3PY 0.00000 0.00016 0.00006 0.00000 0.00000 19 3PZ 0.00000 -0.00003 0.00002 0.00000 0.00000 20 3 H 1S 0.00112 0.00037 0.00022 0.00065 -0.00114 21 2S 0.00016 0.00005 0.00003 0.00009 -0.00579 22 3PX 0.00006 0.00006 0.00000 0.00004 -0.00006 23 3PY 0.00006 0.00000 -0.00001 0.00000 0.00014 24 3PZ -0.00002 -0.00001 0.00000 0.00001 0.00000 25 4 H 1S 0.00112 0.00037 0.00022 0.00065 -0.00114 26 2S 0.00016 0.00005 0.00003 0.00009 -0.00579 27 3PX 0.00006 0.00006 0.00000 0.00004 -0.00006 28 3PY 0.00006 0.00000 -0.00001 0.00000 0.00014 29 3PZ -0.00002 -0.00001 0.00000 0.00001 0.00000 16 17 18 19 20 16 2S 0.10068 17 3PX 0.00000 0.00035 18 3PY 0.00000 0.00000 0.00170 19 3PZ 0.00000 0.00000 0.00000 0.00077 20 3 H 1S -0.00579 0.00010 -0.00002 0.00000 0.29784 21 2S -0.00794 0.00025 -0.00019 0.00000 0.11492 22 3PX -0.00022 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00028 0.00001 0.00001 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 H 1S -0.00579 0.00010 -0.00002 0.00000 -0.00114 26 2S -0.00794 0.00025 -0.00019 0.00000 -0.00579 27 3PX -0.00022 0.00000 0.00000 0.00000 0.00008 28 3PY 0.00028 0.00001 0.00001 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.10068 22 3PX 0.00000 0.00137 23 3PY 0.00000 0.00000 0.00069 24 3PZ 0.00000 0.00000 0.00000 0.00077 25 4 H 1S -0.00579 0.00008 0.00000 0.00000 0.29784 26 2S -0.00794 0.00006 0.00000 0.00000 0.11492 27 3PX 0.00006 0.00002 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 2S 0.10068 27 3PX 0.00000 0.00137 28 3PY 0.00000 0.00000 0.00069 29 3PZ 0.00000 0.00000 0.00000 0.00077 Gross orbital populations: 1 1 1 N 1S 1.99814 2 2S 0.82904 3 3S 0.90503 4 4PX 0.61225 5 4PY 0.61225 6 4PZ 0.88651 7 5PX 0.40485 8 5PY 0.40485 9 5PZ 0.73669 10 6D 0 -0.00004 11 6D+1 0.00343 12 6D-1 0.00343 13 6D+2 0.00167 14 6D-2 0.00167 15 2 H 1S 0.59032 16 2S 0.24824 17 3PX 0.00345 18 3PY 0.01690 19 3PZ 0.00782 20 3 H 1S 0.59032 21 2S 0.24824 22 3PX 0.01354 23 3PY 0.00682 24 3PZ 0.00782 25 4 H 1S 0.59032 26 2S 0.24824 27 3PX 0.01354 28 3PY 0.00682 29 3PZ 0.00782 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.571059 0.276239 0.276239 0.276239 2 H 0.276239 0.631198 -0.020348 -0.020348 3 H 0.276239 -0.020348 0.631198 -0.020348 4 H 0.276239 -0.020348 -0.020348 0.631198 Mulliken charges: 1 1 N -0.399777 2 H 0.133259 3 H 0.133259 4 H 0.133259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.6057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2995 Tot= 1.2995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1557 YY= -6.1557 ZZ= -9.3489 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0644 YY= 1.0644 ZZ= -2.1288 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.6557 ZZZ= -0.2862 XYY= 0.0000 XXY= -1.6557 XXZ= -0.6965 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6965 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.9565 YYYY= -14.9565 ZZZZ= -10.9916 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6477 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.9855 XXZZ= -4.6453 YYZZ= -4.6453 XXYZ= 0.6477 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.296063662912D+00 E-N=-1.500447064604D+02 KE= 5.536195330121D+01 Symmetry A' KE= 5.317431010987D+01 Symmetry A" KE= 2.187643191345D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.365219 22.068388 2 (A1)--O -0.753659 1.841610 3 (E)--O -0.388255 1.093822 4 (E)--O -0.388255 1.093822 5 (A1)--O -0.243697 1.583336 6 (A1)--V -0.020446 1.111460 7 (E)--V 0.064189 1.212575 8 (E)--V 0.064189 1.212575 9 (A1)--V 0.455855 1.539334 10 (E)--V 0.460287 1.383520 11 (E)--V 0.460287 1.383520 12 (A1)--V 0.732774 2.741941 13 (E)--V 0.791531 2.500198 14 (E)--V 0.791531 2.500198 15 (E)--V 1.123061 1.800368 16 (E)--V 1.123061 1.800368 17 (A1)--V 1.161482 2.733327 18 (A2)--V 1.304895 1.890592 19 (A1)--V 1.441527 2.572411 20 (E)--V 1.465875 2.404112 21 (E)--V 1.465875 2.404112 22 (E)--V 1.621560 2.425030 23 (E)--V 1.621560 2.425030 24 (A1)--V 1.868087 2.649957 25 (E)--V 2.150044 3.169183 26 (E)--V 2.150044 3.169183 27 (A1)--V 2.354742 3.394523 28 (E)--V 2.696369 3.891341 29 (E)--V 2.696369 3.891341 Total kinetic energy from orbitals= 5.536195330121D+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: Ammonia Optimisation Storage needed: 2693 in NPA, 3481 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99990 -14.28754 2 N 1 S Val( 2S) 1.72832 -0.66561 3 N 1 S Ryd( 3S) 0.00091 1.26225 4 N 1 px Val( 2p) 1.30155 -0.20004 5 N 1 px Ryd( 3p) 0.00014 0.86256 6 N 1 py Val( 2p) 1.30155 -0.20004 7 N 1 py Ryd( 3p) 0.00014 0.86256 8 N 1 pz Val( 2p) 1.71515 -0.21108 9 N 1 pz Ryd( 3p) 0.00042 0.75027 10 N 1 dxy Ryd( 3d) 0.00021 2.18672 11 N 1 dxz Ryd( 3d) 0.00093 2.05274 12 N 1 dyz Ryd( 3d) 0.00093 2.05274 13 N 1 dx2y2 Ryd( 3d) 0.00021 2.18672 14 N 1 dz2 Ryd( 3d) 0.00100 1.98650 15 H 2 S Val( 1S) 0.64620 -0.07264 16 H 2 S Ryd( 2S) 0.00155 0.41903 17 H 2 px Ryd( 2p) 0.00026 1.44253 18 H 2 py Ryd( 2p) 0.00086 1.84380 19 H 2 pz Ryd( 2p) 0.00068 1.45624 20 H 3 S Val( 1S) 0.64620 -0.07264 21 H 3 S Ryd( 2S) 0.00155 0.41903 22 H 3 px Ryd( 2p) 0.00071 1.74348 23 H 3 py Ryd( 2p) 0.00041 1.54285 24 H 3 pz Ryd( 2p) 0.00068 1.45624 25 H 4 S Val( 1S) 0.64620 -0.07264 26 H 4 S Ryd( 2S) 0.00155 0.41903 27 H 4 px Ryd( 2p) 0.00071 1.74348 28 H 4 py Ryd( 2p) 0.00041 1.54285 29 H 4 pz Ryd( 2p) 0.00068 1.45624 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.05135 1.99990 6.04657 0.00488 8.05135 H 2 0.35045 0.00000 0.64620 0.00335 0.64955 H 3 0.35045 0.00000 0.64620 0.00335 0.64955 H 4 0.35045 0.00000 0.64620 0.00335 0.64955 ======================================================================= * Total * 0.00000 1.99990 7.98517 0.01493 10.00000 Natural Population -------------------------------------------------------- Core 1.99990 ( 99.9952% of 2) Valence 7.98517 ( 99.8146% of 8) Natural Minimal Basis 9.98507 ( 99.8507% of 10) Natural Rydberg Basis 0.01493 ( 0.1493% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.73)2p( 4.32) H 2 1S( 0.65) H 3 1S( 0.65) H 4 1S( 0.65) 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 9.98385 0.01615 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99990 ( 99.995% of 2) Valence Lewis 7.98394 ( 99.799% of 8) ================== ============================ Total Lewis 9.98385 ( 99.838% of 10) ----------------------------------------------------- Valence non-Lewis 0.00861 ( 0.086% of 10) Rydberg non-Lewis 0.00755 ( 0.075% of 10) ================== ============================ Total non-Lewis 0.01615 ( 0.162% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99650) BD ( 1) N 1 - H 2 ( 67.69%) 0.8227* N 1 s( 16.32%)p 5.13( 83.63%)d 0.00( 0.06%) 0.0000 0.4038 0.0111 0.0000 0.0000 0.8161 0.0083 -0.4125 0.0071 0.0000 0.0000 -0.0218 -0.0105 0.0014 ( 32.31%) 0.5684* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0019 0.0000 -0.0349 0.0029 2. (1.99650) BD ( 1) N 1 - H 3 ( 67.69%) 0.8227* N 1 s( 16.32%)p 5.13( 83.63%)d 0.00( 0.06%) 0.0000 -0.4038 -0.0111 0.7068 0.0072 0.4080 0.0042 0.4125 -0.0071 -0.0091 -0.0189 -0.0109 -0.0052 -0.0014 ( 32.31%) 0.5684* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0019 -0.0303 -0.0175 -0.0029 3. (1.99650) BD ( 1) N 1 - H 4 ( 67.69%) 0.8227* N 1 s( 16.32%)p 5.13( 83.63%)d 0.00( 0.06%) 0.0000 0.4038 0.0111 0.7068 0.0072 -0.4080 -0.0042 -0.4125 0.0071 -0.0091 -0.0189 0.0109 0.0052 0.0014 ( 32.31%) 0.5684* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0019 -0.0303 0.0175 0.0029 4. (1.99990) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 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. (1.99443) LP ( 1) N 1 s( 51.09%)p 0.96( 48.86%)d 0.00( 0.05%) 0.0002 0.7146 -0.0137 0.0000 0.0000 0.0000 0.0000 0.6989 -0.0098 0.0000 0.0000 0.0000 0.0000 -0.0223 6. (0.00000) RY*( 1) N 1 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s( 0.00%)p 1.00(100.00%)d 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. (0.00001) 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( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 14. (0.00000) RY*( 9) N 1 s( 0.02%)p 1.50( 0.03%)d99.99( 99.95%) 15. (0.00190) RY*( 1) H 2 s( 77.65%)p 0.29( 22.35%) 0.0036 0.8812 0.0000 0.0176 -0.4724 16. (0.00035) RY*( 2) H 2 s( 20.61%)p 3.85( 79.39%) -0.0125 0.4538 0.0000 -0.3120 0.8346 17. (0.00026) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00000) RY*( 4) H 2 s( 1.87%)p52.54( 98.13%) 19. (0.00190) RY*( 1) H 3 s( 77.65%)p 0.29( 22.35%) 0.0036 0.8812 -0.0153 -0.0088 -0.4724 20. (0.00035) RY*( 2) H 3 s( 20.61%)p 3.85( 79.39%) -0.0125 0.4538 0.2702 0.1560 0.8346 21. (0.00026) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 22. (0.00000) RY*( 4) H 3 s( 1.87%)p52.54( 98.13%) 23. (0.00190) RY*( 1) H 4 s( 77.65%)p 0.29( 22.35%) 0.0036 0.8812 0.0153 -0.0088 -0.4724 24. (0.00035) RY*( 2) H 4 s( 20.61%)p 3.85( 79.39%) -0.0125 0.4538 -0.2702 0.1560 0.8346 25. (0.00026) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 26. (0.00000) RY*( 4) H 4 s( 1.87%)p52.54( 98.13%) 27. (0.00287) BD*( 1) N 1 - H 2 ( 32.31%) 0.5684* N 1 s( 16.32%)p 5.13( 83.63%)d 0.00( 0.06%) 0.0000 -0.4038 -0.0111 0.0000 0.0000 -0.8161 -0.0083 0.4125 -0.0071 0.0000 0.0000 0.0218 0.0105 -0.0014 ( 67.69%) -0.8227* H 2 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0019 0.0000 0.0349 -0.0029 28. (0.00287) BD*( 1) N 1 - H 3 ( 32.31%) 0.5684* N 1 s( 16.32%)p 5.13( 83.63%)d 0.00( 0.06%) 0.0000 0.4038 0.0111 -0.7068 -0.0072 -0.4080 -0.0042 -0.4125 0.0071 0.0091 0.0189 0.0109 0.0052 0.0014 ( 67.69%) -0.8227* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0019 0.0303 0.0175 0.0029 29. (0.00287) BD*( 1) N 1 - H 4 ( 32.31%) 0.5684* N 1 s( 16.32%)p 5.13( 83.63%)d 0.00( 0.06%) 0.0000 -0.4038 -0.0111 -0.7068 -0.0072 0.4080 0.0042 0.4125 -0.0071 0.0091 0.0189 -0.0109 -0.0052 -0.0014 ( 67.69%) -0.8227* H 4 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0019 0.0303 -0.0175 -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 2 109.5 90.0 116.2 90.0 6.7 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 116.2 210.0 6.7 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 116.2 330.0 6.7 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 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 1. BD ( 1) N 1 - H 2 / 28. BD*( 1) N 1 - H 3 0.60 0.60 0.017 1. BD ( 1) N 1 - H 2 / 29. BD*( 1) N 1 - H 4 0.60 0.60 0.017 2. BD ( 1) N 1 - H 3 / 27. BD*( 1) N 1 - H 2 0.60 0.60 0.017 2. BD ( 1) N 1 - H 3 / 29. BD*( 1) N 1 - H 4 0.60 0.60 0.017 3. BD ( 1) N 1 - H 4 / 27. BD*( 1) N 1 - H 2 0.60 0.60 0.017 3. BD ( 1) N 1 - H 4 / 28. BD*( 1) N 1 - H 3 0.60 0.60 0.017 5. LP ( 1) N 1 / 15. RY*( 1) H 2 1.19 1.09 0.032 5. LP ( 1) N 1 / 19. RY*( 1) H 3 1.19 1.09 0.032 5. LP ( 1) N 1 / 23. RY*( 1) H 4 1.19 1.09 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 1.99650 -0.47257 28(g),29(g) 2. BD ( 1) N 1 - H 3 1.99650 -0.47257 27(g),29(g) 3. BD ( 1) N 1 - H 4 1.99650 -0.47257 27(g),28(g) 4. CR ( 1) N 1 1.99990 -14.28727 5. LP ( 1) N 1 1.99443 -0.42635 15(v),19(v),23(v) 6. RY*( 1) N 1 0.00000 1.26147 7. RY*( 2) N 1 0.00000 0.86232 8. RY*( 3) N 1 0.00000 0.86232 9. RY*( 4) N 1 0.00001 0.75035 10. RY*( 5) N 1 0.00000 2.18555 11. RY*( 6) N 1 0.00000 2.05210 12. RY*( 7) N 1 0.00000 2.05196 13. RY*( 8) N 1 0.00000 2.18569 14. RY*( 9) N 1 0.00000 1.98731 15. RY*( 1) H 2 0.00190 0.66666 16. RY*( 2) H 2 0.00035 1.32981 17. RY*( 3) H 2 0.00026 1.44253 18. RY*( 4) H 2 0.00000 1.71777 19. RY*( 1) H 3 0.00190 0.66666 20. RY*( 2) H 3 0.00035 1.32981 21. RY*( 3) H 3 0.00026 1.44253 22. RY*( 4) H 3 0.00000 1.71777 23. RY*( 1) H 4 0.00190 0.66666 24. RY*( 2) H 4 0.00035 1.32981 25. RY*( 3) H 4 0.00026 1.44253 26. RY*( 4) H 4 0.00000 1.71777 27. BD*( 1) N 1 - H 2 0.00287 0.12253 28. BD*( 1) N 1 - H 3 0.00287 0.12253 29. BD*( 1) N 1 - H 4 0.00287 0.12253 ------------------------------- Total Lewis 9.98385 ( 99.8385%) Valence non-Lewis 0.00861 ( 0.0861%) Rydberg non-Lewis 0.00755 ( 0.0755%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.052572691 2 1 0.000000000 0.098460078 -0.017524230 3 1 0.085268929 -0.049230039 -0.017524230 4 1 -0.085268929 -0.049230039 -0.017524230 ------------------------------------------------------------------- Cartesian Forces: Max 0.098460078 RMS 0.052256056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098670463 RMS 0.066608969 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 0.18600 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 --- 0.05082 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.18600 RFO step: Lambda=-1.09161496D-01 EMin= 5.08230639D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.12728325 RMS(Int)= 0.00383287 Iteration 2 RMS(Cart)= 0.00254383 RMS(Int)= 0.00200394 Iteration 3 RMS(Cart)= 0.00002114 RMS(Int)= 0.00200385 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00200385 ClnCor: largest displacement from symmetrization is 1.34D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.09867 0.00000 -0.16743 -0.16378 2.29287 R2 2.45664 -0.09867 0.00000 -0.16743 -0.16378 2.29287 R3 2.45664 -0.09867 0.00000 -0.16743 -0.16378 2.29287 A1 1.91063 -0.00308 0.00000 -0.02659 -0.04358 1.86706 A2 1.91063 -0.02156 0.00000 -0.05054 -0.04358 1.86706 A3 1.91063 -0.02156 0.00000 -0.05054 -0.04358 1.86706 D1 -2.09440 0.03018 0.00000 0.09447 0.09860 -1.99579 Item Value Threshold Converged? Maximum Force 0.098670 0.000450 NO RMS Force 0.066609 0.000300 NO Maximum Displacement 0.188227 0.001800 NO RMS Displacement 0.123757 0.001200 NO Predicted change in Energy=-4.551789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.144283 2 1 0 0.000000 -1.126046 0.307599 3 1 0 -0.975185 0.563023 0.307599 4 1 0 0.975185 0.563023 0.307599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.213333 0.000000 3 H 1.213333 1.950370 0.000000 4 H 1.213333 1.950370 1.950370 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.135564 2 1 0 0.000000 1.126046 -0.316317 3 1 0 -0.975185 -0.563023 -0.316317 4 1 0 0.975185 -0.563023 -0.316317 --------------------------------------------------------------------- Rotational constants (GHZ): 208.4375318 208.4375318 131.8251314 Standard basis: CC-pVDZ (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 19 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.9728018785 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 29 RedAO= T EigKep= 5.33D-02 NBF= 19 10 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 Initial guess from the checkpoint file: "H:\Labs\1styearlab\IRobinson_Ammonia_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 symmetry-blocked form, NReq=980295. 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) = -56.4957216397 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0174 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.063189649 2 1 0.000000000 0.084849527 -0.021063216 3 1 0.073481846 -0.042424763 -0.021063216 4 1 -0.073481846 -0.042424763 -0.021063216 ------------------------------------------------------------------- Cartesian Forces: Max 0.084849527 RMS 0.047365807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086590052 RMS 0.057832635 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= -5.02D-02 DEPred=-4.55D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2897D-01 Trust test= 1.10D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14723 R2 -0.03877 0.14723 R3 -0.03877 -0.03877 0.14723 A1 -0.01377 -0.01377 -0.01377 0.15695 A2 -0.00492 -0.00492 -0.00492 -0.00324 0.16058 A3 -0.00492 -0.00492 -0.00492 -0.00324 0.00058 D1 -0.01719 -0.01719 -0.01719 0.00047 -0.00749 A3 D1 A3 0.16058 D1 -0.00749 0.01816 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.587 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17163736 RMS(Int)= 0.09028349 Iteration 2 RMS(Cart)= 0.07843488 RMS(Int)= 0.00939243 Iteration 3 RMS(Cart)= 0.00076898 RMS(Int)= 0.00935713 Iteration 4 RMS(Cart)= 0.00001681 RMS(Int)= 0.00935712 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00935712 ClnCor: largest displacement from symmetrization is 7.54D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29287 -0.08659 -0.32755 0.00000 -0.32944 1.96343 R2 2.29287 -0.08659 -0.32755 0.00000 -0.32944 1.96343 R3 2.29287 -0.08659 -0.32755 0.00000 -0.32944 1.96343 A1 1.86706 -0.00333 -0.08716 0.00000 -0.09693 1.77013 A2 1.86706 -0.01636 -0.08716 0.00000 -0.09693 1.77013 A3 1.86706 -0.01636 -0.08716 0.00000 -0.09693 1.77013 D1 -1.99579 0.01931 0.19720 0.00000 0.17551 -1.82028 Item Value Threshold Converged? Maximum Force 0.086590 0.000450 NO RMS Force 0.057833 0.000300 NO Maximum Displacement 0.373227 0.001800 NO RMS Displacement 0.244495 0.001200 NO Predicted change in Energy=-7.767653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.154749 2 1 0 0.000000 -0.928543 0.311441 3 1 0 -0.804142 0.464272 0.311441 4 1 0 0.804142 0.464272 0.311441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.039002 0.000000 3 H 1.039002 1.608284 0.000000 4 H 1.039002 1.608284 1.608284 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.139857 2 1 0 0.000000 0.928543 -0.326333 3 1 0 -0.804142 -0.464272 -0.326333 4 1 0 0.804142 -0.464272 -0.326333 --------------------------------------------------------------------- Rotational constants (GHZ): 274.0925151 274.0925151 193.8681724 Standard basis: CC-pVDZ (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 19 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.6826657010 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 29 RedAO= T EigKep= 3.50D-02 NBF= 19 10 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 Initial guess from the checkpoint file: "H:\Labs\1styearlab\IRobinson_Ammonia_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 symmetry-blocked form, NReq=980295. 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) = -56.5535698570 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.018732994 2 1 0.000000000 0.005828296 -0.006244331 3 1 0.005047452 -0.002914148 -0.006244331 4 1 -0.005047452 -0.002914148 -0.006244331 ------------------------------------------------------------------- Cartesian Forces: Max 0.018732994 RMS 0.006890859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008010445 RMS 0.005796671 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 0.20005 R2 0.01405 0.20005 R3 0.01405 0.01405 0.20005 A1 -0.01030 -0.01030 -0.01030 0.15717 A2 0.00415 0.00415 0.00415 -0.00251 0.16066 A3 0.00415 0.00415 0.00415 -0.00251 0.00066 D1 -0.02058 -0.02058 -0.02058 -0.00008 -0.00423 A3 D1 A3 0.16066 D1 -0.00423 0.00835 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07392 0.15960 0.16000 0.18600 0.18600 Eigenvalues --- 0.23366 RFO step: Lambda=-1.06811295D-03 EMin= 7.39239047D-02 Quartic linear search produced a step of 0.04476. Iteration 1 RMS(Cart)= 0.02291505 RMS(Int)= 0.00146737 Iteration 2 RMS(Cart)= 0.00096123 RMS(Int)= 0.00106956 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00106956 ClnCor: largest displacement from symmetrization is 2.33D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96343 -0.00801 -0.01475 -0.01572 -0.02989 1.93354 R2 1.96343 -0.00801 -0.01475 -0.01572 -0.02989 1.93354 R3 1.96343 -0.00801 -0.01475 -0.01572 -0.02989 1.93354 A1 1.77013 0.00124 -0.00434 0.04785 0.03907 1.80920 A2 1.77013 0.00388 -0.00434 0.04231 0.03907 1.80920 A3 1.77013 0.00388 -0.00434 0.04231 0.03907 1.80920 D1 -1.82028 -0.00333 0.00786 -0.07237 -0.06482 -1.88510 Item Value Threshold Converged? Maximum Force 0.008010 0.000450 NO RMS Force 0.005797 0.000300 NO Maximum Displacement 0.052359 0.001800 NO RMS Displacement 0.022927 0.001200 NO Predicted change in Energy=-6.946440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.127042 2 1 0 0.000000 -0.928848 0.302089 3 1 0 -0.804406 0.464424 0.302089 4 1 0 0.804406 0.464424 0.302089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.023188 0.000000 3 H 1.023188 1.608813 0.000000 4 H 1.023188 1.608813 1.608813 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.128739 2 1 0 0.000000 0.928848 -0.300392 3 1 0 -0.804406 -0.464424 -0.300392 4 1 0 0.804406 -0.464424 -0.300392 --------------------------------------------------------------------- Rotational constants (GHZ): 286.7921702 286.7921702 193.7408027 Standard basis: CC-pVDZ (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 19 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8476564274 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 29 RedAO= T EigKep= 3.52D-02 NBF= 19 10 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 Initial guess from the checkpoint file: "H:\Labs\1styearlab\IRobinson_Ammonia_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 symmetry-blocked form, NReq=980295. 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) = -56.5542168964 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0072 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000100016 2 1 0.000000000 -0.002279271 -0.000033339 3 1 -0.001973906 0.001139635 -0.000033339 4 1 0.001973906 0.001139635 -0.000033339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002279271 RMS 0.001140123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002055137 RMS 0.001567334 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= -6.47D-04 DEPred=-6.95D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2114D-01 Trust test= 9.31D-01 RLast= 1.07D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25277 R2 0.06677 0.25277 R3 0.06677 0.06677 0.25277 A1 0.01497 0.01497 0.01497 0.11783 A2 0.01209 0.01209 0.01209 -0.03616 0.13459 A3 0.01209 0.01209 0.01209 -0.03616 -0.02541 D1 0.00076 0.00076 0.00076 -0.00723 -0.01367 A3 D1 A3 0.13459 D1 -0.01367 0.01112 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05005 0.14915 0.16000 0.18600 0.18600 Eigenvalues --- 0.38882 RFO step: Lambda=-8.68630608D-05 EMin= 5.00526438D-02 Quartic linear search produced a step of 0.00123. Iteration 1 RMS(Cart)= 0.00990430 RMS(Int)= 0.00013136 Iteration 2 RMS(Cart)= 0.00007146 RMS(Int)= 0.00010151 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010151 ClnCor: largest displacement from symmetrization is 2.40D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93354 0.00206 -0.00004 0.00412 0.00402 1.93756 R2 1.93354 0.00206 -0.00004 0.00412 0.00402 1.93756 R3 1.93354 0.00206 -0.00004 0.00412 0.00402 1.93756 A1 1.80920 0.00034 0.00005 0.01243 0.01255 1.82175 A2 1.80920 0.00123 0.00005 0.01274 0.01255 1.82175 A3 1.80920 0.00123 0.00005 0.01274 0.01255 1.82175 D1 -1.88510 -0.00119 -0.00008 -0.02197 -0.02238 -1.90748 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.001567 0.000300 NO Maximum Displacement 0.012981 0.001800 NO RMS Displacement 0.009835 0.001200 NO Predicted change in Energy=-4.368094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.120172 2 1 0 0.000000 -0.935351 0.299810 3 1 0 -0.810038 0.467675 0.299810 4 1 0 0.810038 0.467675 0.299810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.025313 0.000000 3 H 1.025313 1.620075 0.000000 4 H 1.025313 1.620075 1.620075 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.125995 2 1 0 0.000000 0.935351 -0.293988 3 1 0 -0.810038 -0.467675 -0.293988 4 1 0 0.810038 -0.467675 -0.293988 --------------------------------------------------------------------- Rotational constants (GHZ): 286.9534129 286.9534129 191.0563951 Standard basis: CC-pVDZ (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 19 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8182811767 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 29 RedAO= T EigKep= 3.57D-02 NBF= 19 10 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 Initial guess from the checkpoint file: "H:\Labs\1styearlab\IRobinson_Ammonia_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=980295. 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) = -56.5542538777 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000280447 2 1 0.000000000 0.000452040 -0.000093482 3 1 0.000391479 -0.000226020 -0.000093482 4 1 -0.000391479 -0.000226020 -0.000093482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452040 RMS 0.000244590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450670 RMS 0.000306048 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -3.70D-05 DEPred=-4.37D-05 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 8.4853D-01 9.5903D-02 Trust test= 8.47D-01 RLast= 3.20D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26666 R2 0.08066 0.26666 R3 0.08066 0.08066 0.26666 A1 0.00773 0.00773 0.00773 0.10892 A2 0.01588 0.01588 0.01588 -0.04701 0.13042 A3 0.01588 0.01588 0.01588 -0.04701 -0.02958 D1 -0.01301 -0.01301 -0.01301 -0.00403 -0.02149 A3 D1 A3 0.13042 D1 -0.02149 0.02516 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04935 0.15179 0.16000 0.18600 0.18600 Eigenvalues --- 0.43424 RFO step: Lambda=-2.76167799D-07 EMin= 4.93547624D-02 Quartic linear search produced a step of -0.12137. Iteration 1 RMS(Cart)= 0.00101643 RMS(Int)= 0.00001158 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001156 ClnCor: largest displacement from symmetrization is 9.37D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93756 -0.00045 -0.00049 -0.00043 -0.00092 1.93664 R2 1.93756 -0.00045 -0.00049 -0.00043 -0.00092 1.93664 R3 1.93756 -0.00045 -0.00049 -0.00043 -0.00092 1.93664 A1 1.82175 -0.00003 -0.00152 0.00059 -0.00092 1.82083 A2 1.82175 -0.00012 -0.00152 0.00060 -0.00092 1.82083 A3 1.82175 -0.00012 -0.00152 0.00060 -0.00092 1.82083 D1 -1.90748 0.00012 0.00272 -0.00108 0.00166 -1.90582 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.001467 0.001800 YES RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-8.425701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.120577 2 1 0 0.000000 -0.934575 0.299945 3 1 0 -0.809366 0.467287 0.299945 4 1 0 0.809366 0.467287 0.299945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.024826 0.000000 3 H 1.024826 1.618731 0.000000 4 H 1.024826 1.618731 1.618731 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.126157 2 1 0 0.000000 0.934575 -0.294366 3 1 0 -0.809366 -0.467287 -0.294366 4 1 0 0.809366 -0.467287 -0.294366 --------------------------------------------------------------------- Rotational constants (GHZ): 287.1272727 287.1272727 191.3738623 Standard basis: CC-pVDZ (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 19 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8242424794 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 29 RedAO= T EigKep= 3.56D-02 NBF= 19 10 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 Initial guess from the checkpoint file: "H:\Labs\1styearlab\IRobinson_Ammonia_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=980295. 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) = -56.5542547259 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.000000545 2 1 0.000000000 -0.000001719 0.000000182 3 1 -0.000001488 0.000000859 0.000000182 4 1 0.000001488 0.000000859 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001719 RMS 0.000000878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001642 RMS 0.000001161 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -8.48D-07 DEPred=-8.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.79D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26795 R2 0.08195 0.26795 R3 0.08195 0.08195 0.26795 A1 0.00287 0.00287 0.00287 0.10942 A2 0.01395 0.01395 0.01395 -0.04584 0.13072 A3 0.01395 0.01395 0.01395 -0.04584 -0.02928 D1 -0.01622 -0.01622 -0.01622 -0.00484 -0.02038 A3 D1 A3 0.13072 D1 -0.02038 0.02276 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.04902 0.15125 0.16000 0.18600 0.18600 Eigenvalues --- 0.43757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99590 0.00410 Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.27D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93664 0.00000 0.00000 0.00000 0.00000 1.93664 R2 1.93664 0.00000 0.00000 0.00000 0.00000 1.93664 R3 1.93664 0.00000 0.00000 0.00000 0.00000 1.93664 A1 1.82083 0.00000 0.00000 0.00000 0.00001 1.82084 A2 1.82083 0.00000 0.00000 0.00000 0.00001 1.82084 A3 1.82083 0.00000 0.00000 0.00000 0.00001 1.82084 D1 -1.90582 0.00000 -0.00001 0.00000 -0.00001 -1.90583 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.529734D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0248 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0248 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0248 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.3259 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.3259 -DE/DX = 0.0 ! ! A3 A(3,1,4) 104.3259 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -109.1956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.120577 2 1 0 0.000000 -0.934575 0.299945 3 1 0 -0.809366 0.467287 0.299945 4 1 0 0.809366 0.467287 0.299945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.024826 0.000000 3 H 1.024826 1.618731 0.000000 4 H 1.024826 1.618731 1.618731 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.126157 2 1 0 0.000000 0.934575 -0.294366 3 1 0 -0.809366 -0.467287 -0.294366 4 1 0 0.809366 -0.467287 -0.294366 --------------------------------------------------------------------- Rotational constants (GHZ): 287.1272727 287.1272727 191.3738623 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30291 -0.84168 -0.44368 -0.44368 -0.25548 Alpha virt. eigenvalues -- 0.05649 0.13848 0.13848 0.50988 0.50988 Alpha virt. eigenvalues -- 0.64085 0.75533 0.82313 0.82313 1.06842 Alpha virt. eigenvalues -- 1.06842 1.14628 1.50379 1.64113 1.68288 Alpha virt. eigenvalues -- 1.68288 1.96175 1.96175 2.26597 2.47681 Alpha virt. eigenvalues -- 2.47681 2.56157 2.94464 2.94464 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30291 -0.84168 -0.44368 -0.44368 -0.25548 1 1 N 1S 0.99636 -0.19371 0.00000 0.00000 -0.07574 2 2S 0.02492 0.41071 0.00000 0.00000 0.15873 3 3S -0.00764 0.25772 0.00000 0.00000 0.34098 4 4PX 0.00000 0.00000 0.46503 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.46503 0.00000 6 4PZ -0.00270 -0.10409 0.00000 0.00000 0.54048 7 5PX 0.00000 0.00000 0.19153 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.19153 0.00000 9 5PZ 0.00069 0.00508 0.00000 0.00000 0.43874 10 6D 0 -0.00065 0.00075 0.00000 0.00000 -0.02420 11 6D+1 0.00000 0.00000 -0.02426 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 -0.02426 0.00000 13 6D+2 0.00000 0.00000 0.00000 -0.01098 0.00000 14 6D-2 0.00000 0.00000 -0.01098 0.00000 0.00000 15 2 H 1S -0.00120 0.19967 0.00000 0.37145 -0.09629 16 2S 0.00103 0.02375 0.00000 0.16153 -0.04289 17 3PX 0.00000 0.00000 0.02229 0.00000 0.00000 18 3PY 0.00166 -0.03385 0.00000 -0.01716 0.00935 19 3PZ -0.00085 0.00701 0.00000 0.01311 0.02115 20 3 H 1S -0.00120 0.19967 -0.32168 -0.18572 -0.09629 21 2S 0.00103 0.02375 -0.13989 -0.08077 -0.04289 22 3PX -0.00144 0.02931 -0.00730 -0.01708 -0.00810 23 3PY -0.00083 0.01692 -0.01708 0.01242 -0.00468 24 3PZ -0.00085 0.00701 -0.01136 -0.00656 0.02115 25 4 H 1S -0.00120 0.19967 0.32168 -0.18572 -0.09629 26 2S 0.00103 0.02375 0.13989 -0.08077 -0.04289 27 3PX 0.00144 -0.02931 -0.00730 0.01708 0.00810 28 3PY -0.00083 0.01692 0.01708 0.01242 -0.00468 29 3PZ -0.00085 0.00701 0.01136 -0.00656 0.02115 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.05649 0.13848 0.13848 0.50988 0.50988 1 1 N 1S -0.10850 0.00000 0.00000 0.00000 0.00000 2 2S 0.14492 0.00000 0.00000 0.00000 0.00000 3 3S 1.31212 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.38042 0.00000 0.14662 0.00000 5 4PY 0.00000 0.00000 -0.38042 0.00000 -0.14662 6 4PZ -0.19279 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.80516 0.00000 0.48089 0.00000 8 5PY 0.00000 0.00000 -0.80516 0.00000 -0.48089 9 5PZ -0.31899 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00143 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 -0.01978 0.00000 0.08722 0.00000 12 6D-1 0.00000 0.00000 0.01978 0.00000 -0.08722 13 6D+2 0.00000 0.00000 0.00230 0.00000 -0.11741 14 6D-2 0.00000 -0.00230 0.00000 0.11741 0.00000 15 2 H 1S -0.07364 0.00000 0.10544 0.00000 1.01537 16 2S -0.68398 0.00000 1.62229 0.00000 -0.78955 17 3PX 0.00000 0.00262 0.00000 0.10312 0.00000 18 3PY 0.00219 0.00000 -0.00850 0.00000 0.08888 19 3PZ -0.00325 0.00000 0.00026 0.00000 -0.06892 20 3 H 1S -0.07364 0.09132 -0.05272 0.87934 -0.50769 21 2S -0.68398 1.40495 -0.81115 -0.68377 0.39478 22 3PX -0.00190 0.00703 -0.00255 -0.04088 0.08314 23 3PY -0.00109 0.00255 -0.00409 -0.08314 -0.05512 24 3PZ -0.00325 0.00023 -0.00013 -0.05969 0.03446 25 4 H 1S -0.07364 -0.09132 -0.05272 -0.87934 -0.50769 26 2S -0.68398 -1.40495 -0.81115 0.68377 0.39478 27 3PX 0.00190 0.00703 0.00255 -0.04088 -0.08314 28 3PY -0.00109 -0.00255 -0.00409 0.08314 -0.05512 29 3PZ -0.00325 -0.00023 -0.00013 0.05969 0.03446 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.64085 0.75533 0.82313 0.82313 1.06842 1 1 N 1S 0.05071 0.06684 0.00000 0.00000 0.00000 2 2S -0.39624 -0.32341 0.00000 0.00000 0.00000 3 3S 0.73661 -0.29090 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 -0.85514 0.00000 -0.02090 5 4PY 0.00000 0.00000 0.00000 -0.85514 0.00000 6 4PZ 0.49229 -0.80864 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 1.80877 0.00000 -0.36392 8 5PY 0.00000 0.00000 0.00000 1.80877 0.00000 9 5PZ -0.42140 1.15278 0.00000 0.00000 0.00000 10 6D 0 -0.10712 -0.04953 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 -0.07501 0.00000 -0.21293 12 6D-1 0.00000 0.00000 0.00000 -0.07501 0.00000 13 6D+2 0.00000 0.00000 0.00000 -0.07393 0.00000 14 6D-2 0.00000 0.00000 -0.07393 0.00000 0.15806 15 2 H 1S 0.53305 0.45680 0.00000 -0.14491 0.00000 16 2S -0.49728 -0.04993 0.00000 -1.27107 0.00000 17 3PX 0.00000 0.00000 -0.00067 0.00000 0.47909 18 3PY 0.22816 0.01434 0.00000 0.26157 0.00000 19 3PZ 0.00246 0.04482 0.00000 -0.12891 0.00000 20 3 H 1S 0.53305 0.45680 0.12550 0.07245 -0.14848 21 2S -0.49728 -0.04993 1.10078 0.63553 -0.05228 22 3PX -0.19759 -0.01242 0.19601 0.11355 -0.03198 23 3PY -0.11408 -0.00717 0.11355 0.06489 -0.29506 24 3PZ 0.00246 0.04482 0.11164 0.06446 0.36712 25 4 H 1S 0.53305 0.45680 -0.12550 0.07245 0.14848 26 2S -0.49728 -0.04993 -1.10078 0.63553 0.05228 27 3PX 0.19759 0.01242 0.19601 -0.11355 -0.03198 28 3PY -0.11408 -0.00717 -0.11355 0.06489 0.29506 29 3PZ 0.00246 0.04482 -0.11164 0.06446 -0.36712 16 17 18 19 20 (E)--V (A1)--V (A2)--V (A1)--V (E)--V Eigenvalues -- 1.06842 1.14628 1.50379 1.64113 1.68288 1 1 N 1S 0.00000 -0.00695 0.00000 -0.05034 0.00000 2 2S 0.00000 -1.31051 0.00000 -1.39127 0.00000 3 3S 0.00000 2.63670 0.00000 2.76071 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.02090 0.00000 0.00000 0.00000 0.03507 6 4PZ 0.00000 -0.01991 0.00000 0.02962 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.36392 0.00000 0.00000 0.00000 0.96106 9 5PZ 0.00000 -0.12096 0.00000 -1.12766 0.00000 10 6D 0 0.00000 0.18786 0.00000 -0.31562 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.21293 0.00000 0.00000 0.00000 0.15118 13 6D+2 -0.15806 0.00000 0.00000 0.00000 -0.03660 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.17145 -0.27765 0.00000 -0.73825 -0.39416 16 2S -0.06037 -0.41037 0.00000 -0.25195 -0.20394 17 3PX 0.00000 0.00000 0.62501 0.00000 0.00000 18 3PY 0.20233 0.02337 0.00000 0.09462 -0.28913 19 3PZ 0.42391 -0.33955 0.00000 0.38709 -0.66596 20 3 H 1S 0.08572 -0.27765 0.00000 -0.73825 0.19708 21 2S 0.03019 -0.41037 0.00000 -0.25195 0.10197 22 3PX 0.29506 -0.02024 -0.31250 -0.08195 0.14705 23 3PY -0.30873 -0.01168 0.54127 -0.04731 -0.54382 24 3PZ -0.21196 -0.33955 0.00000 0.38709 0.33298 25 4 H 1S 0.08572 -0.27765 0.00000 -0.73825 0.19708 26 2S 0.03019 -0.41037 0.00000 -0.25195 0.10197 27 3PX -0.29506 0.02024 -0.31250 0.08195 -0.14705 28 3PY -0.30873 -0.01168 -0.54127 -0.04731 -0.54382 29 3PZ -0.21196 -0.33955 0.00000 0.38709 0.33298 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.68288 1.96175 1.96175 2.26597 2.47681 1 1 N 1S 0.00000 0.00000 0.00000 -0.06275 0.00000 2 2S 0.00000 0.00000 0.00000 0.30039 0.00000 3 3S 0.00000 0.00000 0.00000 1.69563 0.00000 4 4PX 0.03507 0.68526 0.00000 0.00000 -0.04961 5 4PY 0.00000 0.00000 0.68526 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 -0.43551 0.00000 7 5PX 0.96106 -0.06587 0.00000 0.00000 0.45876 8 5PY 0.00000 0.00000 -0.06587 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 -0.89161 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.65046 0.00000 11 6D+1 0.15118 0.22995 0.00000 0.00000 -0.79862 12 6D-1 0.00000 0.00000 0.22995 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.29759 0.00000 0.00000 14 6D-2 -0.03660 0.29759 0.00000 0.00000 0.86189 15 2 H 1S 0.00000 0.00000 0.02546 -0.60902 0.00000 16 2S 0.00000 0.00000 -0.39012 -0.23308 0.00000 17 3PX -0.62872 -0.02453 0.00000 0.00000 -0.67002 18 3PY 0.00000 0.00000 0.79194 0.72061 0.00000 19 3PZ 0.00000 0.00000 -0.35809 0.24008 0.00000 20 3 H 1S 0.34135 -0.02205 -0.01273 -0.60902 0.10215 21 2S 0.17662 0.33785 0.19506 -0.23308 0.08288 22 3PX -0.37403 0.58782 0.35354 -0.62407 -0.10883 23 3PY 0.14705 0.35354 0.17959 -0.36031 0.32400 24 3PZ 0.57674 0.31012 0.17905 0.24008 -0.28586 25 4 H 1S -0.34135 0.02205 -0.01273 -0.60902 -0.10215 26 2S -0.17662 -0.33785 0.19506 -0.23308 -0.08288 27 3PX -0.37403 0.58782 -0.35354 0.62407 -0.10883 28 3PY -0.14705 -0.35354 0.17959 -0.36031 -0.32400 29 3PZ -0.57674 -0.31012 0.17905 0.24008 0.28586 26 27 28 29 (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 2.47681 2.56157 2.94464 2.94464 1 1 N 1S 0.00000 -0.07504 0.00000 0.00000 2 2S 0.00000 0.54069 0.00000 0.00000 3 3S 0.00000 2.03446 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.79927 5 4PY -0.04961 0.00000 -0.79927 0.00000 6 4PZ 0.00000 -0.51644 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 1.30641 8 5PY 0.45876 0.00000 -1.30641 0.00000 9 5PZ 0.00000 -0.31707 0.00000 0.00000 10 6D 0 0.00000 -0.93291 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -1.05135 12 6D-1 -0.79862 0.00000 1.05135 0.00000 13 6D+2 0.86189 0.00000 1.05775 0.00000 14 6D-2 0.00000 0.00000 0.00000 -1.05775 15 2 H 1S -0.11795 -0.81141 1.48793 0.00000 16 2S -0.09570 -0.24925 0.53602 0.00000 17 3PX 0.00000 0.00000 0.00000 -0.06773 18 3PY 0.07823 0.61371 -1.05487 0.00000 19 3PZ 0.33009 -0.54721 0.47062 0.00000 20 3 H 1S 0.05897 -0.81141 -0.74396 1.28858 21 2S 0.04785 -0.24925 -0.26801 0.46420 22 3PX 0.32400 -0.53149 -0.48610 0.77422 23 3PY -0.48296 -0.30686 -0.21292 0.48610 24 3PZ -0.16504 -0.54721 -0.23531 0.40757 25 4 H 1S 0.05897 -0.81141 -0.74396 -1.28858 26 2S 0.04785 -0.24925 -0.26801 -0.46420 27 3PX -0.32400 0.53149 0.48610 0.77422 28 3PY -0.48296 -0.30686 -0.21292 -0.48610 29 3PZ -0.16504 -0.54721 -0.23531 -0.40757 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07199 2 2S -0.13350 0.38900 3 3S -0.16671 0.31956 0.36549 4 4PX 0.00000 0.00000 0.00000 0.43250 5 4PY 0.00000 0.00000 0.00000 0.00000 0.43250 6 4PZ -0.04691 0.08594 0.31497 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.17813 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.17813 9 5PZ -0.06705 0.14349 0.30181 0.00000 0.00000 10 6D 0 0.00209 -0.00710 -0.01611 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.02257 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02257 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01021 14 6D-2 0.00000 0.00000 0.00000 -0.01021 0.00000 15 2 H 1S -0.06516 0.13338 0.03727 0.00000 0.34547 16 2S -0.00065 0.00595 -0.01702 0.00000 0.15023 17 3PX 0.00000 0.00000 0.00000 0.02073 0.00000 18 3PY 0.01501 -0.02475 -0.01109 0.00000 -0.01596 19 3PZ -0.00762 0.01243 0.01805 0.00000 0.01220 20 3 H 1S -0.06516 0.13338 0.03727 -0.29918 -0.17273 21 2S -0.00065 0.00595 -0.01702 -0.13011 -0.07512 22 3PX -0.01300 0.02144 0.00961 -0.00679 -0.01589 23 3PY -0.00751 0.01238 0.00555 -0.01589 0.01156 24 3PZ -0.00762 0.01243 0.01805 -0.01056 -0.00610 25 4 H 1S -0.06516 0.13338 0.03727 0.29918 -0.17273 26 2S -0.00065 0.00595 -0.01702 0.13011 -0.07512 27 3PX 0.01300 -0.02144 -0.00961 -0.00679 0.01589 28 3PY -0.00751 0.01238 0.00555 0.01589 0.01156 29 3PZ -0.00762 0.01243 0.01805 0.01056 -0.00610 6 7 8 9 10 6 4PZ 0.60592 7 5PX 0.00000 0.07337 8 5PY 0.00000 0.00000 0.07337 9 5PZ 0.47320 0.00000 0.00000 0.38504 10 6D 0 -0.02631 0.00000 0.00000 -0.02123 0.00117 11 6D+1 0.00000 -0.00929 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00929 0.00000 0.00000 13 6D+2 0.00000 0.00000 -0.00421 0.00000 0.00000 14 6D-2 0.00000 -0.00421 0.00000 0.00000 0.00000 15 2 H 1S -0.14565 0.00000 0.14229 -0.08246 0.00496 16 2S -0.05131 0.00000 0.06188 -0.03739 0.00211 17 3PX 0.00000 0.00854 0.00000 0.00000 0.00000 18 3PY 0.01715 0.00000 -0.00657 0.00786 -0.00051 19 3PZ 0.02141 0.00000 0.00502 0.01863 -0.00101 20 3 H 1S -0.14565 -0.12322 -0.07114 -0.08246 0.00496 21 2S -0.05131 -0.05359 -0.03094 -0.03739 0.00211 22 3PX -0.01485 -0.00280 -0.00654 -0.00681 0.00044 23 3PY -0.00857 -0.00654 0.00476 -0.00393 0.00025 24 3PZ 0.02141 -0.00435 -0.00251 0.01863 -0.00101 25 4 H 1S -0.14565 0.12322 -0.07114 -0.08246 0.00496 26 2S -0.05131 0.05359 -0.03094 -0.03739 0.00211 27 3PX 0.01485 -0.00280 0.00654 0.00681 -0.00044 28 3PY -0.00857 0.00654 0.00476 -0.00393 0.00025 29 3PZ 0.02141 0.00435 -0.00251 0.01863 -0.00101 11 12 13 14 15 11 6D+1 0.00118 12 6D-1 0.00000 0.00118 13 6D+2 0.00000 0.00053 0.00024 14 6D-2 0.00053 0.00000 0.00000 0.00024 15 2 H 1S 0.00000 -0.01802 -0.00816 0.00000 0.37422 16 2S 0.00000 -0.00784 -0.00355 0.00000 0.13774 17 3PX -0.00108 0.00000 0.00000 -0.00049 0.00000 18 3PY 0.00000 0.00083 0.00038 0.00000 -0.02807 19 3PZ 0.00000 -0.00064 -0.00029 0.00000 0.00847 20 3 H 1S 0.01561 0.00901 0.00408 0.00706 -0.03969 21 2S 0.00679 0.00392 0.00177 0.00307 -0.04226 22 3PX 0.00035 0.00083 0.00038 0.00016 0.00058 23 3PY 0.00083 -0.00060 -0.00027 0.00038 0.01689 24 3PZ 0.00055 0.00032 0.00014 0.00025 -0.00614 25 4 H 1S -0.01561 0.00901 0.00408 -0.00706 -0.03969 26 2S -0.00679 0.00392 0.00177 -0.00307 -0.04226 27 3PX 0.00035 -0.00083 -0.00038 0.00016 -0.00058 28 3PY -0.00083 -0.00060 -0.00027 -0.00038 0.01689 29 3PZ -0.00055 0.00032 0.00014 -0.00025 -0.00614 16 17 18 19 20 16 2S 0.05699 17 3PX 0.00000 0.00099 18 3PY -0.00795 0.00000 0.00306 19 3PZ 0.00275 0.00000 -0.00053 0.00134 20 3 H 1S -0.04226 -0.01434 -0.00895 -0.00614 0.37422 21 2S -0.02128 -0.00624 0.00037 -0.00360 0.13774 22 3PX -0.00343 -0.00033 -0.00155 -0.00038 0.02431 23 3PY 0.00522 -0.00076 -0.00166 0.00037 0.01403 24 3PZ -0.00360 -0.00051 0.00014 0.00082 0.00847 25 4 H 1S -0.04226 0.01434 -0.00895 -0.00614 -0.03969 26 2S -0.02128 0.00624 0.00037 -0.00360 -0.04226 27 3PX 0.00343 -0.00033 0.00155 0.00038 -0.01492 28 3PY 0.00522 0.00076 -0.00166 0.00037 -0.00794 29 3PZ -0.00360 0.00051 0.00014 0.00082 -0.00614 21 22 23 24 25 21 2S 0.05699 22 3PX 0.00689 0.00254 23 3PY 0.00398 0.00090 0.00151 24 3PZ 0.00275 0.00046 0.00027 0.00134 25 4 H 1S -0.04226 0.01492 -0.00794 -0.00614 0.37422 26 2S -0.02128 0.00280 -0.00558 -0.00360 0.13774 27 3PX -0.00280 -0.00233 -0.00040 -0.00013 -0.02431 28 3PY -0.00558 0.00040 0.00034 -0.00051 0.01403 29 3PZ -0.00360 0.00013 -0.00051 0.00082 0.00847 26 27 28 29 26 2S 0.05699 27 3PX -0.00689 0.00254 28 3PY 0.00398 -0.00090 0.00151 29 3PZ 0.00275 -0.00046 0.00027 0.00134 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07199 2 2S -0.02889 0.38900 3 3S -0.03030 0.25413 0.36549 4 4PX 0.00000 0.00000 0.00000 0.43250 5 4PY 0.00000 0.00000 0.00000 0.00000 0.43250 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.09301 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09301 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.00327 0.04173 0.01792 0.00000 0.10200 16 2S -0.00005 0.00242 -0.01181 0.00000 0.01970 17 3PX 0.00000 0.00000 0.00000 0.00418 0.00000 18 3PY -0.00138 0.00972 0.00325 0.00000 0.00485 19 3PZ -0.00031 0.00220 0.00238 0.00000 0.00277 20 3 H 1S -0.00327 0.04173 0.01792 0.07650 0.02550 21 2S -0.00005 0.00242 -0.01181 0.01477 0.00492 22 3PX -0.00103 0.00729 0.00243 0.00120 0.00348 23 3PY -0.00034 0.00243 0.00081 0.00348 0.00087 24 3PZ -0.00031 0.00220 0.00238 0.00208 0.00069 25 4 H 1S -0.00327 0.04173 0.01792 0.07650 0.02550 26 2S -0.00005 0.00242 -0.01181 0.01477 0.00492 27 3PX -0.00103 0.00729 0.00243 0.00120 0.00348 28 3PY -0.00034 0.00243 0.00081 0.00348 0.00087 29 3PZ -0.00031 0.00220 0.00238 0.00208 0.00069 6 7 8 9 10 6 4PZ 0.60592 7 5PX 0.00000 0.07337 8 5PY 0.00000 0.00000 0.07337 9 5PZ 0.24708 0.00000 0.00000 0.38504 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00117 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.01935 0.00000 0.07893 0.02058 -0.00038 16 2S 0.00303 0.00000 0.02563 0.00697 -0.00002 17 3PX 0.00000 0.00297 0.00000 0.00000 0.00000 18 3PY 0.00390 0.00000 0.00011 0.00129 0.00003 19 3PZ 0.00213 0.00000 0.00082 0.00510 0.00025 20 3 H 1S 0.01935 0.05920 0.01973 0.02058 -0.00038 21 2S 0.00303 0.01922 0.00641 0.00697 -0.00002 22 3PX 0.00292 -0.00021 0.00103 0.00097 0.00002 23 3PY 0.00097 0.00103 0.00122 0.00032 0.00001 24 3PZ 0.00213 0.00062 0.00021 0.00510 0.00025 25 4 H 1S 0.01935 0.05920 0.01973 0.02058 -0.00038 26 2S 0.00303 0.01922 0.00641 0.00697 -0.00002 27 3PX 0.00292 -0.00021 0.00103 0.00097 0.00002 28 3PY 0.00097 0.00103 0.00122 0.00032 0.00001 29 3PZ 0.00213 0.00062 0.00021 0.00510 0.00025 11 12 13 14 15 11 6D+1 0.00118 12 6D-1 0.00000 0.00118 13 6D+2 0.00000 0.00000 0.00024 14 6D-2 0.00000 0.00000 0.00000 0.00024 15 2 H 1S 0.00000 0.00366 0.00184 0.00000 0.37422 16 2S 0.00000 0.00022 0.00011 0.00000 0.09433 17 3PX 0.00017 0.00000 0.00000 -0.00017 0.00000 18 3PY 0.00000 0.00019 0.00003 0.00000 0.00000 19 3PZ 0.00000 -0.00012 0.00005 0.00000 0.00000 20 3 H 1S 0.00275 0.00092 0.00046 0.00138 -0.00364 21 2S 0.00017 0.00006 0.00003 0.00008 -0.01159 22 3PX 0.00005 0.00014 -0.00005 0.00002 0.00004 23 3PY 0.00014 0.00004 -0.00008 -0.00005 0.00178 24 3PZ -0.00009 -0.00003 0.00001 0.00004 0.00000 25 4 H 1S 0.00275 0.00092 0.00046 0.00138 -0.00364 26 2S 0.00017 0.00006 0.00003 0.00008 -0.01159 27 3PX 0.00005 0.00014 -0.00005 0.00002 0.00004 28 3PY 0.00014 0.00004 -0.00008 -0.00005 0.00178 29 3PZ -0.00009 -0.00003 0.00001 0.00004 0.00000 16 17 18 19 20 16 2S 0.05699 17 3PX 0.00000 0.00099 18 3PY 0.00000 0.00000 0.00306 19 3PZ 0.00000 0.00000 0.00000 0.00134 20 3 H 1S -0.01159 0.00087 0.00094 0.00000 0.37422 21 2S -0.01203 0.00052 -0.00005 0.00000 0.09433 22 3PX -0.00028 0.00001 0.00015 0.00000 0.00000 23 3PY 0.00075 0.00007 0.00023 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 25 4 H 1S -0.01159 0.00087 0.00094 0.00000 -0.00364 26 2S -0.01203 0.00052 -0.00005 0.00000 -0.01159 27 3PX -0.00028 0.00001 0.00015 0.00000 0.00182 28 3PY 0.00075 0.00007 0.00023 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 21 22 23 24 25 21 2S 0.05699 22 3PX 0.00000 0.00254 23 3PY 0.00000 0.00000 0.00151 24 3PZ 0.00000 0.00000 0.00000 0.00134 25 4 H 1S -0.01159 0.00182 0.00000 0.00000 0.37422 26 2S -0.01203 0.00046 0.00000 0.00000 0.09433 27 3PX 0.00046 0.00045 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 26 27 28 29 26 2S 0.05699 27 3PX 0.00000 0.00254 28 3PY 0.00000 0.00000 0.00151 29 3PZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 N 1S 1.99778 2 2S 0.78240 3 3S 0.62450 4 4PX 0.72577 5 4PY 0.72577 6 4PZ 0.93821 7 5PX 0.32907 8 5PY 0.32907 9 5PZ 0.73395 10 6D 0 0.00080 11 6D+1 0.00737 12 6D-1 0.00737 13 6D+2 0.00304 14 6D-2 0.00304 15 2 H 1S 0.72409 16 2S 0.15122 17 3PX 0.01108 18 3PY 0.02757 19 3PZ 0.01667 20 3 H 1S 0.72409 21 2S 0.15122 22 3PX 0.02345 23 3PY 0.01521 24 3PZ 0.01667 25 4 H 1S 0.72409 26 2S 0.15122 27 3PX 0.02345 28 3PY 0.01521 29 3PZ 0.01667 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.089292 0.372943 0.372943 0.372943 2 H 0.372943 0.625280 -0.033799 -0.033799 3 H 0.372943 -0.033799 0.625280 -0.033799 4 H 0.372943 -0.033799 -0.033799 0.625280 Mulliken charges: 1 1 N -0.208121 2 H 0.069374 3 H 0.069374 4 H 0.069374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6846 Tot= 1.6846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2496 YY= -6.2496 ZZ= -8.4923 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7476 YY= 0.7476 ZZ= -1.4951 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6565 ZZZ= -1.3088 XYY= 0.0000 XXY= -0.6565 XXZ= -0.7113 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7113 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.0203 YYYY= -10.0203 ZZZZ= -9.3125 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3102 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.3401 XXZZ= -3.2320 YYZZ= -3.2320 XXYZ= 0.3102 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.182424247941D+01 E-N=-1.556472045442D+02 KE= 5.613707415814D+01 Symmetry A' KE= 5.355380013943D+01 Symmetry A" KE= 2.583274018707D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.302914 22.052413 2 (A1)--O -0.841684 1.796391 3 (E)--O -0.443685 1.291637 4 (E)--O -0.443685 1.291637 5 (A1)--O -0.255482 1.636459 6 (A1)--V 0.056489 0.837832 7 (E)--V 0.138483 0.879704 8 (E)--V 0.138483 0.879704 9 (E)--V 0.509875 1.519079 10 (E)--V 0.509875 1.519079 11 (A1)--V 0.640850 2.231771 12 (A1)--V 0.755332 2.620202 13 (E)--V 0.823132 2.512330 14 (E)--V 0.823132 2.512330 15 (E)--V 1.068417 1.811313 16 (E)--V 1.068417 1.811313 17 (A1)--V 1.146279 2.288159 18 (A2)--V 1.503788 2.146005 19 (A1)--V 1.641127 2.729853 20 (E)--V 1.682885 2.324809 21 (E)--V 1.682885 2.324809 22 (E)--V 1.961750 3.351889 23 (E)--V 1.961750 3.351889 24 (A1)--V 2.265969 3.660579 25 (E)--V 2.476807 3.524352 26 (E)--V 2.476807 3.524352 27 (A1)--V 2.561572 4.262487 28 (E)--V 2.944645 4.793663 29 (E)--V 2.944645 4.793663 Total kinetic energy from orbitals= 5.613707415814D+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: Ammonia Optimisation Storage needed: 2693 in NPA, 3481 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99978 -14.16442 2 N 1 S Val( 2S) 1.55047 -0.58504 3 N 1 S Ryd( 3S) 0.00032 1.33057 4 N 1 px Val( 2p) 1.33947 -0.16123 5 N 1 px Ryd( 3p) 0.00141 0.78490 6 N 1 py Val( 2p) 1.33947 -0.16123 7 N 1 py Ryd( 3p) 0.00141 0.78490 8 N 1 pz Val( 2p) 1.80520 -0.20914 9 N 1 pz Ryd( 3p) 0.00506 0.75644 10 N 1 dxy Ryd( 3d) 0.00014 2.38676 11 N 1 dxz Ryd( 3d) 0.00158 2.36167 12 N 1 dyz Ryd( 3d) 0.00158 2.36167 13 N 1 dx2y2 Ryd( 3d) 0.00014 2.38676 14 N 1 dz2 Ryd( 3d) 0.00186 2.13653 15 H 2 S Val( 1S) 0.64540 0.08429 16 H 2 S Ryd( 2S) 0.00198 0.38232 17 H 2 px Ryd( 2p) 0.00081 1.57129 18 H 2 py Ryd( 2p) 0.00142 2.13348 19 H 2 pz Ryd( 2p) 0.00108 1.65755 20 H 3 S Val( 1S) 0.64540 0.08429 21 H 3 S Ryd( 2S) 0.00198 0.38232 22 H 3 px Ryd( 2p) 0.00127 1.99293 23 H 3 py Ryd( 2p) 0.00096 1.71184 24 H 3 pz Ryd( 2p) 0.00108 1.65755 25 H 4 S Val( 1S) 0.64540 0.08429 26 H 4 S Ryd( 2S) 0.00198 0.38232 27 H 4 px Ryd( 2p) 0.00127 1.99293 28 H 4 py Ryd( 2p) 0.00096 1.71184 29 H 4 pz Ryd( 2p) 0.00108 1.65755 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.04789 1.99978 6.03462 0.01349 8.04789 H 2 0.34930 0.00000 0.64540 0.00530 0.65070 H 3 0.34930 0.00000 0.64540 0.00530 0.65070 H 4 0.34930 0.00000 0.64540 0.00530 0.65070 ======================================================================= * Total * 0.00000 1.99978 7.97083 0.02939 10.00000 Natural Population -------------------------------------------------------- Core 1.99978 ( 99.9890% of 2) Valence 7.97083 ( 99.6354% of 8) Natural Minimal Basis 9.97061 ( 99.7061% of 10) Natural Rydberg Basis 0.02939 ( 0.2939% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.55)2p( 4.48)3p( 0.01)3d( 0.01) H 2 1S( 0.65) H 3 1S( 0.65) H 4 1S( 0.65) 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 9.98793 0.01207 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99978 ( 99.989% of 2) Valence Lewis 7.98815 ( 99.852% of 8) ================== ============================ Total Lewis 9.98793 ( 99.879% of 10) ----------------------------------------------------- Valence non-Lewis 0.00026 ( 0.003% of 10) Rydberg non-Lewis 0.01181 ( 0.118% of 10) ================== ============================ Total non-Lewis 0.01207 ( 0.121% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99773) BD ( 1) N 1 - H 2 ( 67.63%) 0.8224* N 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0001 0.4852 0.0054 0.0000 0.0000 0.8155 0.0265 -0.3129 0.0022 0.0000 0.0000 -0.0280 -0.0083 0.0037 ( 32.37%) 0.5690* H 2 s( 99.79%)p 0.00( 0.21%) 0.9989 -0.0009 0.0000 -0.0450 0.0100 2. (1.99773) BD ( 1) N 1 - H 3 ( 67.63%) 0.8224* N 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0001 0.4852 0.0054 -0.7063 -0.0229 -0.4078 -0.0132 -0.3129 0.0022 0.0072 0.0242 0.0140 0.0041 0.0037 ( 32.37%) 0.5690* H 3 s( 99.79%)p 0.00( 0.21%) 0.9989 -0.0009 0.0390 0.0225 0.0100 3. (1.99773) BD ( 1) N 1 - H 4 ( 67.63%) 0.8224* N 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0001 0.4852 0.0054 0.7063 0.0229 -0.4078 -0.0132 -0.3129 0.0022 -0.0072 -0.0242 0.0140 0.0041 0.0037 ( 32.37%) 0.5690* H 4 s( 99.79%)p 0.00( 0.21%) 0.9989 -0.0009 -0.0390 0.0225 0.0100 4. (1.99978) CR ( 1) N 1 s(100.00%) 1.0000 -0.0003 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. (1.99498) LP ( 1) N 1 s( 29.32%)p 2.41( 70.59%)d 0.00( 0.09%) 0.0002 0.5414 -0.0100 0.0000 0.0000 0.0000 0.0000 0.8387 -0.0503 0.0000 0.0000 0.0000 0.0000 -0.0301 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( 0.00%)p 1.00(100.00%)d 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( 0.06%)p99.99( 99.94%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 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( 0.01%)d99.99( 99.99%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 6.86( 0.08%)d99.99( 99.91%) 15. (0.00225) RY*( 1) H 2 s( 84.24%)p 0.19( 15.76%) 0.0110 0.9177 0.0000 0.1437 -0.3701 16. (0.00087) RY*( 2) H 2 s( 10.10%)p 8.90( 89.90%) 0.0045 0.3177 0.0000 0.2931 0.9017 17. (0.00081) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00001) RY*( 4) H 2 s( 5.88%)p16.01( 94.12%) 19. (0.00225) RY*( 1) H 3 s( 84.24%)p 0.19( 15.76%) 0.0110 0.9177 -0.1244 -0.0718 -0.3701 20. (0.00087) RY*( 2) H 3 s( 10.10%)p 8.90( 89.90%) 0.0045 0.3177 -0.2538 -0.1465 0.9017 21. (0.00081) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 22. (0.00001) RY*( 4) H 3 s( 5.88%)p16.01( 94.12%) 23. (0.00225) RY*( 1) H 4 s( 84.24%)p 0.19( 15.76%) 0.0110 0.9177 0.1244 -0.0718 -0.3701 24. (0.00087) RY*( 2) H 4 s( 10.10%)p 8.90( 89.90%) 0.0045 0.3177 0.2538 -0.1465 0.9017 25. (0.00081) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 26. (0.00001) RY*( 4) H 4 s( 5.88%)p16.01( 94.12%) 27. (0.00009) BD*( 1) N 1 - H 2 ( 32.37%) 0.5690* N 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) ( 67.63%) -0.8224* H 2 s( 99.79%)p 0.00( 0.21%) 28. (0.00009) BD*( 1) N 1 - H 3 ( 32.37%) 0.5690* N 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) ( 67.63%) -0.8224* H 3 s( 99.79%)p 0.00( 0.21%) 29. (0.00009) BD*( 1) N 1 - H 4 ( 32.37%) 0.5690* N 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) ( 67.63%) -0.8224* H 4 s( 99.79%)p 0.00( 0.21%) 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 2 114.2 90.0 110.3 90.0 4.0 -- -- -- 2. BD ( 1) N 1 - H 3 114.2 210.0 110.3 210.0 4.0 -- -- -- 3. BD ( 1) N 1 - H 4 114.2 330.0 110.3 330.0 4.0 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 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 1. BD ( 1) N 1 - H 2 / 21. RY*( 3) H 3 0.50 2.16 0.029 1. BD ( 1) N 1 - H 2 / 25. RY*( 3) H 4 0.50 2.16 0.029 2. BD ( 1) N 1 - H 3 / 17. RY*( 3) H 2 0.50 2.16 0.029 2. BD ( 1) N 1 - H 3 / 25. RY*( 3) H 4 0.50 2.16 0.029 3. BD ( 1) N 1 - H 4 / 17. RY*( 3) H 2 0.50 2.16 0.029 3. BD ( 1) N 1 - H 4 / 21. RY*( 3) H 3 0.50 2.16 0.029 5. LP ( 1) N 1 / 15. RY*( 1) H 2 1.14 1.04 0.031 5. LP ( 1) N 1 / 16. RY*( 2) H 2 0.72 1.78 0.032 5. LP ( 1) N 1 / 19. RY*( 1) H 3 1.14 1.04 0.031 5. LP ( 1) N 1 / 20. RY*( 2) H 3 0.72 1.78 0.032 5. LP ( 1) N 1 / 23. RY*( 1) H 4 1.14 1.04 0.031 5. LP ( 1) N 1 / 24. RY*( 2) H 4 0.72 1.78 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 1.99773 -0.59297 21(v),25(v) 2. BD ( 1) N 1 - H 3 1.99773 -0.59297 17(v),25(v) 3. BD ( 1) N 1 - H 4 1.99773 -0.59297 17(v),21(v) 4. CR ( 1) N 1 1.99978 -14.16376 5. LP ( 1) N 1 1.99498 -0.33506 15(v),19(v),23(v),16(v) 20(v),24(v) 6. RY*( 1) N 1 0.00000 1.33035 7. RY*( 2) N 1 0.00000 0.78339 8. RY*( 3) N 1 0.00000 0.78339 9. RY*( 4) N 1 0.00000 0.75890 10. RY*( 5) N 1 0.00000 2.38537 11. RY*( 6) N 1 0.00000 2.35889 12. RY*( 7) N 1 0.00000 2.35873 13. RY*( 8) N 1 0.00000 2.38554 14. RY*( 9) N 1 0.00000 2.13819 15. RY*( 1) H 2 0.00225 0.70849 16. RY*( 2) H 2 0.00087 1.44421 17. RY*( 3) H 2 0.00081 1.57129 18. RY*( 4) H 2 0.00001 2.00490 19. RY*( 1) H 3 0.00225 0.70849 20. RY*( 2) H 3 0.00087 1.44421 21. RY*( 3) H 3 0.00081 1.57129 22. RY*( 4) H 3 0.00001 2.00490 23. RY*( 1) H 4 0.00225 0.70849 24. RY*( 2) H 4 0.00087 1.44421 25. RY*( 3) H 4 0.00081 1.57129 26. RY*( 4) H 4 0.00001 2.00490 27. BD*( 1) N 1 - H 2 0.00009 0.43475 28. BD*( 1) N 1 - H 3 0.00009 0.43475 29. BD*( 1) N 1 - H 4 0.00009 0.43475 ------------------------------- Total Lewis 9.98793 ( 99.8793%) Valence non-Lewis 0.00026 ( 0.0026%) Rydberg non-Lewis 0.01181 ( 0.1181%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|CC-pVDZ|H3N1|IR616|05-Mar-2 018|0||# opt freq b3lyp/cc-pvdz geom=connectivity integral=grid=ultraf ine pop=(full,nbo)||Ammonia Optimisation||0,1|N,0.,0.,-0.1205768449|H, -0.0000000006,-0.9345748465,0.2999453177|H,-0.8093655585,0.4672874238, 0.2999453177|H,0.8093655591,0.4672874227,0.2999453177||Version=EM64W-G 09RevD.01|State=1-A1|HF=-56.5542547|RMSD=1.029e-009|RMSF=8.784e-007|Di pole=0.,0.,0.6627813|Quadrupole=0.5557916,0.5557916,-1.1115833,0.,0.,0 .|PG=C03V [C3(N1),3SGV(H1)]||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 3 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 09:53:18 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/CC-pVDZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,11=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: "H:\Labs\1styearlab\IRobinson_Ammonia_Optimisation.chk" -------------------- Ammonia Optimisation -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.1205768449 H,0,-0.0000000006,-0.9345748465,0.2999453177 H,0,-0.8093655585,0.4672874238,0.2999453177 H,0,0.8093655591,0.4672874227,0.2999453177 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0248 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0248 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0248 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.3259 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 104.3259 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 104.3259 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -109.1956 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 0.000000 0.000000 -0.120577 2 1 0 0.000000 -0.934575 0.299945 3 1 0 -0.809366 0.467287 0.299945 4 1 0 0.809366 0.467287 0.299945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.024826 0.000000 3 H 1.024826 1.618731 0.000000 4 H 1.024826 1.618731 1.618731 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.126157 2 1 0 0.000000 0.934575 -0.294366 3 1 0 -0.809366 -0.467287 -0.294366 4 1 0 0.809366 -0.467287 -0.294366 --------------------------------------------------------------------- Rotational constants (GHZ): 287.1272727 287.1272727 191.3738623 Standard basis: CC-pVDZ (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 19 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8242424794 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 29 RedAO= T EigKep= 3.56D-02 NBF= 19 10 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 Initial guess from the checkpoint file: "H:\Labs\1styearlab\IRobinson_Ammonia_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=980295. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.5542547259 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 29 NOA= 5 NOB= 5 NVA= 24 NVB= 24 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 symmetry-blocked form, NReq=956894. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.33D-15 1.11D-08 XBig12= 4.79D+00 1.30D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.33D-15 1.11D-08 XBig12= 6.04D-01 3.30D-01. 9 vectors produced by pass 2 Test12= 1.33D-15 1.11D-08 XBig12= 9.16D-03 5.46D-02. 9 vectors produced by pass 3 Test12= 1.33D-15 1.11D-08 XBig12= 7.11D-06 9.97D-04. 9 vectors produced by pass 4 Test12= 1.33D-15 1.11D-08 XBig12= 3.92D-09 1.84D-05. 4 vectors produced by pass 5 Test12= 1.33D-15 1.11D-08 XBig12= 2.18D-12 4.43D-07. InvSVY: IOpt=1 It= 1 EMax= 3.52D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.98 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30291 -0.84168 -0.44368 -0.44368 -0.25548 Alpha virt. eigenvalues -- 0.05649 0.13848 0.13848 0.50988 0.50988 Alpha virt. eigenvalues -- 0.64085 0.75533 0.82313 0.82313 1.06842 Alpha virt. eigenvalues -- 1.06842 1.14628 1.50379 1.64113 1.68288 Alpha virt. eigenvalues -- 1.68288 1.96175 1.96175 2.26597 2.47681 Alpha virt. eigenvalues -- 2.47681 2.56157 2.94464 2.94464 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30291 -0.84168 -0.44368 -0.44368 -0.25548 1 1 N 1S 0.99636 -0.19371 0.00000 0.00000 -0.07574 2 2S 0.02492 0.41071 0.00000 0.00000 0.15873 3 3S -0.00764 0.25772 0.00000 0.00000 0.34098 4 4PX 0.00000 0.00000 0.46503 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.46503 0.00000 6 4PZ -0.00270 -0.10409 0.00000 0.00000 0.54048 7 5PX 0.00000 0.00000 0.19153 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.19153 0.00000 9 5PZ 0.00069 0.00508 0.00000 0.00000 0.43874 10 6D 0 -0.00065 0.00075 0.00000 0.00000 -0.02420 11 6D+1 0.00000 0.00000 -0.02426 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 -0.02426 0.00000 13 6D+2 0.00000 0.00000 0.00000 -0.01098 0.00000 14 6D-2 0.00000 0.00000 -0.01098 0.00000 0.00000 15 2 H 1S -0.00120 0.19967 0.00000 0.37145 -0.09629 16 2S 0.00103 0.02375 0.00000 0.16153 -0.04289 17 3PX 0.00000 0.00000 0.02229 0.00000 0.00000 18 3PY 0.00166 -0.03385 0.00000 -0.01716 0.00935 19 3PZ -0.00085 0.00701 0.00000 0.01311 0.02115 20 3 H 1S -0.00120 0.19967 -0.32168 -0.18572 -0.09629 21 2S 0.00103 0.02375 -0.13989 -0.08077 -0.04289 22 3PX -0.00144 0.02931 -0.00730 -0.01708 -0.00810 23 3PY -0.00083 0.01692 -0.01708 0.01242 -0.00468 24 3PZ -0.00085 0.00701 -0.01136 -0.00656 0.02115 25 4 H 1S -0.00120 0.19967 0.32168 -0.18572 -0.09629 26 2S 0.00103 0.02375 0.13989 -0.08077 -0.04289 27 3PX 0.00144 -0.02931 -0.00730 0.01708 0.00810 28 3PY -0.00083 0.01692 0.01708 0.01242 -0.00468 29 3PZ -0.00085 0.00701 0.01136 -0.00656 0.02115 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.05649 0.13848 0.13848 0.50988 0.50988 1 1 N 1S -0.10850 0.00000 0.00000 0.00000 0.00000 2 2S 0.14492 0.00000 0.00000 0.00000 0.00000 3 3S 1.31212 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.38042 0.14662 0.00000 5 4PY 0.00000 -0.38042 0.00000 0.00000 -0.14662 6 4PZ -0.19279 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.80516 0.48089 0.00000 8 5PY 0.00000 -0.80516 0.00000 0.00000 -0.48089 9 5PZ -0.31899 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00143 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 -0.01978 0.08722 0.00000 12 6D-1 0.00000 0.01978 0.00000 0.00000 -0.08722 13 6D+2 0.00000 0.00230 0.00000 0.00000 -0.11741 14 6D-2 0.00000 0.00000 -0.00230 0.11741 0.00000 15 2 H 1S -0.07364 0.10544 0.00000 0.00000 1.01537 16 2S -0.68398 1.62229 0.00000 0.00000 -0.78955 17 3PX 0.00000 0.00000 0.00262 0.10312 0.00000 18 3PY 0.00219 -0.00850 0.00000 0.00000 0.08888 19 3PZ -0.00325 0.00026 0.00000 0.00000 -0.06892 20 3 H 1S -0.07364 -0.05272 0.09132 0.87934 -0.50769 21 2S -0.68398 -0.81115 1.40495 -0.68377 0.39478 22 3PX -0.00190 -0.00255 0.00703 -0.04088 0.08314 23 3PY -0.00109 -0.00409 0.00255 -0.08314 -0.05512 24 3PZ -0.00325 -0.00013 0.00023 -0.05969 0.03446 25 4 H 1S -0.07364 -0.05272 -0.09132 -0.87934 -0.50769 26 2S -0.68398 -0.81115 -1.40495 0.68377 0.39478 27 3PX 0.00190 0.00255 0.00703 -0.04088 -0.08314 28 3PY -0.00109 -0.00409 -0.00255 0.08314 -0.05512 29 3PZ -0.00325 -0.00013 -0.00023 0.05969 0.03446 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.64085 0.75533 0.82313 0.82313 1.06842 1 1 N 1S 0.05071 0.06684 0.00000 0.00000 0.00000 2 2S -0.39624 -0.32341 0.00000 0.00000 0.00000 3 3S 0.73661 -0.29090 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.85514 0.00000 5 4PY 0.00000 0.00000 -0.85514 0.00000 0.02090 6 4PZ 0.49229 -0.80864 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 1.80877 0.00000 8 5PY 0.00000 0.00000 1.80877 0.00000 0.36392 9 5PZ -0.42140 1.15278 0.00000 0.00000 0.00000 10 6D 0 -0.10712 -0.04953 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.07501 0.00000 12 6D-1 0.00000 0.00000 -0.07501 0.00000 0.21293 13 6D+2 0.00000 0.00000 -0.07393 0.00000 -0.15806 14 6D-2 0.00000 0.00000 0.00000 -0.07393 0.00000 15 2 H 1S 0.53305 0.45680 -0.14491 0.00000 -0.17145 16 2S -0.49728 -0.04993 -1.27107 0.00000 -0.06037 17 3PX 0.00000 0.00000 0.00000 -0.00067 0.00000 18 3PY 0.22816 0.01434 0.26157 0.00000 0.20233 19 3PZ 0.00246 0.04482 -0.12891 0.00000 0.42391 20 3 H 1S 0.53305 0.45680 0.07245 0.12550 0.08572 21 2S -0.49728 -0.04993 0.63553 1.10078 0.03019 22 3PX -0.19759 -0.01242 0.11355 0.19601 0.29506 23 3PY -0.11408 -0.00717 0.06489 0.11355 -0.30873 24 3PZ 0.00246 0.04482 0.06446 0.11164 -0.21196 25 4 H 1S 0.53305 0.45680 0.07245 -0.12550 0.08572 26 2S -0.49728 -0.04993 0.63553 -1.10078 0.03019 27 3PX 0.19759 0.01242 -0.11355 0.19601 -0.29506 28 3PY -0.11408 -0.00717 0.06489 -0.11355 -0.30873 29 3PZ 0.00246 0.04482 0.06446 -0.11164 -0.21196 16 17 18 19 20 (E)--V (A1)--V (A2)--V (A1)--V (E)--V Eigenvalues -- 1.06842 1.14628 1.50379 1.64113 1.68288 1 1 N 1S 0.00000 -0.00695 0.00000 -0.05034 0.00000 2 2S 0.00000 -1.31051 0.00000 -1.39127 0.00000 3 3S 0.00000 2.63670 0.00000 2.76071 0.00000 4 4PX -0.02090 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.03507 6 4PZ 0.00000 -0.01991 0.00000 0.02962 0.00000 7 5PX -0.36392 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.96106 9 5PZ 0.00000 -0.12096 0.00000 -1.12766 0.00000 10 6D 0 0.00000 0.18786 0.00000 -0.31562 0.00000 11 6D+1 -0.21293 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.15118 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.03660 14 6D-2 0.15806 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.27765 0.00000 -0.73825 -0.39416 16 2S 0.00000 -0.41037 0.00000 -0.25195 -0.20394 17 3PX 0.47909 0.00000 0.62501 0.00000 0.00000 18 3PY 0.00000 0.02337 0.00000 0.09462 -0.28913 19 3PZ 0.00000 -0.33955 0.00000 0.38709 -0.66596 20 3 H 1S -0.14848 -0.27765 0.00000 -0.73825 0.19708 21 2S -0.05228 -0.41037 0.00000 -0.25195 0.10197 22 3PX -0.03198 -0.02024 -0.31250 -0.08195 0.14705 23 3PY -0.29506 -0.01168 0.54127 -0.04731 -0.54382 24 3PZ 0.36712 -0.33955 0.00000 0.38709 0.33298 25 4 H 1S 0.14848 -0.27765 0.00000 -0.73825 0.19708 26 2S 0.05228 -0.41037 0.00000 -0.25195 0.10197 27 3PX -0.03198 0.02024 -0.31250 0.08195 -0.14705 28 3PY 0.29506 -0.01168 -0.54127 -0.04731 -0.54382 29 3PZ -0.36712 -0.33955 0.00000 0.38709 0.33298 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.68288 1.96175 1.96175 2.26597 2.47681 1 1 N 1S 0.00000 0.00000 0.00000 -0.06275 0.00000 2 2S 0.00000 0.00000 0.00000 0.30039 0.00000 3 3S 0.00000 0.00000 0.00000 1.69563 0.00000 4 4PX 0.03507 0.68526 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.68526 0.00000 -0.04961 6 4PZ 0.00000 0.00000 0.00000 -0.43551 0.00000 7 5PX 0.96106 -0.06587 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.06587 0.00000 0.45876 9 5PZ 0.00000 0.00000 0.00000 -0.89161 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.65046 0.00000 11 6D+1 0.15118 0.22995 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.22995 0.00000 -0.79862 13 6D+2 0.00000 0.00000 0.29759 0.00000 0.86189 14 6D-2 -0.03660 0.29759 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00000 0.02546 -0.60902 -0.11795 16 2S 0.00000 0.00000 -0.39012 -0.23308 -0.09570 17 3PX -0.62872 -0.02453 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.79194 0.72061 0.07823 19 3PZ 0.00000 0.00000 -0.35809 0.24008 0.33009 20 3 H 1S 0.34135 -0.02205 -0.01273 -0.60902 0.05897 21 2S 0.17662 0.33785 0.19506 -0.23308 0.04785 22 3PX -0.37403 0.58782 0.35354 -0.62407 0.32400 23 3PY 0.14705 0.35354 0.17959 -0.36031 -0.48296 24 3PZ 0.57674 0.31012 0.17905 0.24008 -0.16504 25 4 H 1S -0.34135 0.02205 -0.01273 -0.60902 0.05897 26 2S -0.17662 -0.33785 0.19506 -0.23308 0.04785 27 3PX -0.37403 0.58782 -0.35354 0.62407 -0.32400 28 3PY -0.14705 -0.35354 0.17959 -0.36031 -0.48296 29 3PZ -0.57674 -0.31012 0.17905 0.24008 -0.16504 26 27 28 29 (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 2.47681 2.56157 2.94464 2.94464 1 1 N 1S 0.00000 -0.07504 0.00000 0.00000 2 2S 0.00000 0.54069 0.00000 0.00000 3 3S 0.00000 2.03446 0.00000 0.00000 4 4PX -0.04961 0.00000 0.79927 0.00000 5 4PY 0.00000 0.00000 0.00000 -0.79927 6 4PZ 0.00000 -0.51644 0.00000 0.00000 7 5PX 0.45876 0.00000 1.30641 0.00000 8 5PY 0.00000 0.00000 0.00000 -1.30641 9 5PZ 0.00000 -0.31707 0.00000 0.00000 10 6D 0 0.00000 -0.93291 0.00000 0.00000 11 6D+1 -0.79862 0.00000 -1.05135 0.00000 12 6D-1 0.00000 0.00000 0.00000 1.05135 13 6D+2 0.00000 0.00000 0.00000 1.05775 14 6D-2 0.86189 0.00000 -1.05775 0.00000 15 2 H 1S 0.00000 -0.81141 0.00000 1.48793 16 2S 0.00000 -0.24925 0.00000 0.53602 17 3PX -0.67002 0.00000 -0.06773 0.00000 18 3PY 0.00000 0.61371 0.00000 -1.05487 19 3PZ 0.00000 -0.54721 0.00000 0.47062 20 3 H 1S 0.10215 -0.81141 1.28858 -0.74396 21 2S 0.08288 -0.24925 0.46420 -0.26801 22 3PX -0.10883 -0.53149 0.77422 -0.48610 23 3PY 0.32400 -0.30686 0.48610 -0.21292 24 3PZ -0.28586 -0.54721 0.40757 -0.23531 25 4 H 1S -0.10215 -0.81141 -1.28858 -0.74396 26 2S -0.08288 -0.24925 -0.46420 -0.26801 27 3PX -0.10883 0.53149 0.77422 0.48610 28 3PY -0.32400 -0.30686 -0.48610 -0.21292 29 3PZ 0.28586 -0.54721 -0.40757 -0.23531 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07199 2 2S -0.13350 0.38900 3 3S -0.16671 0.31956 0.36549 4 4PX 0.00000 0.00000 0.00000 0.43250 5 4PY 0.00000 0.00000 0.00000 0.00000 0.43250 6 4PZ -0.04691 0.08594 0.31497 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.17813 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.17813 9 5PZ -0.06705 0.14349 0.30181 0.00000 0.00000 10 6D 0 0.00209 -0.00710 -0.01611 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.02257 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02257 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01021 14 6D-2 0.00000 0.00000 0.00000 -0.01021 0.00000 15 2 H 1S -0.06516 0.13338 0.03727 0.00000 0.34547 16 2S -0.00065 0.00595 -0.01702 0.00000 0.15023 17 3PX 0.00000 0.00000 0.00000 0.02073 0.00000 18 3PY 0.01501 -0.02475 -0.01109 0.00000 -0.01596 19 3PZ -0.00762 0.01243 0.01805 0.00000 0.01220 20 3 H 1S -0.06516 0.13338 0.03727 -0.29918 -0.17273 21 2S -0.00065 0.00595 -0.01702 -0.13011 -0.07512 22 3PX -0.01300 0.02144 0.00961 -0.00679 -0.01589 23 3PY -0.00751 0.01238 0.00555 -0.01589 0.01156 24 3PZ -0.00762 0.01243 0.01805 -0.01056 -0.00610 25 4 H 1S -0.06516 0.13338 0.03727 0.29918 -0.17273 26 2S -0.00065 0.00595 -0.01702 0.13011 -0.07512 27 3PX 0.01300 -0.02144 -0.00961 -0.00679 0.01589 28 3PY -0.00751 0.01238 0.00555 0.01589 0.01156 29 3PZ -0.00762 0.01243 0.01805 0.01056 -0.00610 6 7 8 9 10 6 4PZ 0.60592 7 5PX 0.00000 0.07337 8 5PY 0.00000 0.00000 0.07337 9 5PZ 0.47320 0.00000 0.00000 0.38504 10 6D 0 -0.02631 0.00000 0.00000 -0.02123 0.00117 11 6D+1 0.00000 -0.00929 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00929 0.00000 0.00000 13 6D+2 0.00000 0.00000 -0.00421 0.00000 0.00000 14 6D-2 0.00000 -0.00421 0.00000 0.00000 0.00000 15 2 H 1S -0.14565 0.00000 0.14229 -0.08246 0.00496 16 2S -0.05131 0.00000 0.06188 -0.03739 0.00211 17 3PX 0.00000 0.00854 0.00000 0.00000 0.00000 18 3PY 0.01715 0.00000 -0.00657 0.00786 -0.00051 19 3PZ 0.02141 0.00000 0.00502 0.01863 -0.00101 20 3 H 1S -0.14565 -0.12322 -0.07114 -0.08246 0.00496 21 2S -0.05131 -0.05359 -0.03094 -0.03739 0.00211 22 3PX -0.01485 -0.00280 -0.00654 -0.00681 0.00044 23 3PY -0.00857 -0.00654 0.00476 -0.00393 0.00025 24 3PZ 0.02141 -0.00435 -0.00251 0.01863 -0.00101 25 4 H 1S -0.14565 0.12322 -0.07114 -0.08246 0.00496 26 2S -0.05131 0.05359 -0.03094 -0.03739 0.00211 27 3PX 0.01485 -0.00280 0.00654 0.00681 -0.00044 28 3PY -0.00857 0.00654 0.00476 -0.00393 0.00025 29 3PZ 0.02141 0.00435 -0.00251 0.01863 -0.00101 11 12 13 14 15 11 6D+1 0.00118 12 6D-1 0.00000 0.00118 13 6D+2 0.00000 0.00053 0.00024 14 6D-2 0.00053 0.00000 0.00000 0.00024 15 2 H 1S 0.00000 -0.01802 -0.00816 0.00000 0.37422 16 2S 0.00000 -0.00784 -0.00355 0.00000 0.13774 17 3PX -0.00108 0.00000 0.00000 -0.00049 0.00000 18 3PY 0.00000 0.00083 0.00038 0.00000 -0.02807 19 3PZ 0.00000 -0.00064 -0.00029 0.00000 0.00847 20 3 H 1S 0.01561 0.00901 0.00408 0.00706 -0.03969 21 2S 0.00679 0.00392 0.00177 0.00307 -0.04226 22 3PX 0.00035 0.00083 0.00038 0.00016 0.00058 23 3PY 0.00083 -0.00060 -0.00027 0.00038 0.01689 24 3PZ 0.00055 0.00032 0.00014 0.00025 -0.00614 25 4 H 1S -0.01561 0.00901 0.00408 -0.00706 -0.03969 26 2S -0.00679 0.00392 0.00177 -0.00307 -0.04226 27 3PX 0.00035 -0.00083 -0.00038 0.00016 -0.00058 28 3PY -0.00083 -0.00060 -0.00027 -0.00038 0.01689 29 3PZ -0.00055 0.00032 0.00014 -0.00025 -0.00614 16 17 18 19 20 16 2S 0.05699 17 3PX 0.00000 0.00099 18 3PY -0.00795 0.00000 0.00306 19 3PZ 0.00275 0.00000 -0.00053 0.00134 20 3 H 1S -0.04226 -0.01434 -0.00895 -0.00614 0.37422 21 2S -0.02128 -0.00624 0.00037 -0.00360 0.13774 22 3PX -0.00343 -0.00033 -0.00155 -0.00038 0.02431 23 3PY 0.00522 -0.00076 -0.00166 0.00037 0.01403 24 3PZ -0.00360 -0.00051 0.00014 0.00082 0.00847 25 4 H 1S -0.04226 0.01434 -0.00895 -0.00614 -0.03969 26 2S -0.02128 0.00624 0.00037 -0.00360 -0.04226 27 3PX 0.00343 -0.00033 0.00155 0.00038 -0.01492 28 3PY 0.00522 0.00076 -0.00166 0.00037 -0.00794 29 3PZ -0.00360 0.00051 0.00014 0.00082 -0.00614 21 22 23 24 25 21 2S 0.05699 22 3PX 0.00689 0.00254 23 3PY 0.00398 0.00090 0.00151 24 3PZ 0.00275 0.00046 0.00027 0.00134 25 4 H 1S -0.04226 0.01492 -0.00794 -0.00614 0.37422 26 2S -0.02128 0.00280 -0.00558 -0.00360 0.13774 27 3PX -0.00280 -0.00233 -0.00040 -0.00013 -0.02431 28 3PY -0.00558 0.00040 0.00034 -0.00051 0.01403 29 3PZ -0.00360 0.00013 -0.00051 0.00082 0.00847 26 27 28 29 26 2S 0.05699 27 3PX -0.00689 0.00254 28 3PY 0.00398 -0.00090 0.00151 29 3PZ 0.00275 -0.00046 0.00027 0.00134 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07199 2 2S -0.02889 0.38900 3 3S -0.03030 0.25413 0.36549 4 4PX 0.00000 0.00000 0.00000 0.43250 5 4PY 0.00000 0.00000 0.00000 0.00000 0.43250 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.09301 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09301 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.00327 0.04173 0.01792 0.00000 0.10200 16 2S -0.00005 0.00242 -0.01181 0.00000 0.01970 17 3PX 0.00000 0.00000 0.00000 0.00418 0.00000 18 3PY -0.00138 0.00972 0.00325 0.00000 0.00485 19 3PZ -0.00031 0.00220 0.00238 0.00000 0.00277 20 3 H 1S -0.00327 0.04173 0.01792 0.07650 0.02550 21 2S -0.00005 0.00242 -0.01181 0.01477 0.00492 22 3PX -0.00103 0.00729 0.00243 0.00120 0.00348 23 3PY -0.00034 0.00243 0.00081 0.00348 0.00087 24 3PZ -0.00031 0.00220 0.00238 0.00208 0.00069 25 4 H 1S -0.00327 0.04173 0.01792 0.07650 0.02550 26 2S -0.00005 0.00242 -0.01181 0.01477 0.00492 27 3PX -0.00103 0.00729 0.00243 0.00120 0.00348 28 3PY -0.00034 0.00243 0.00081 0.00348 0.00087 29 3PZ -0.00031 0.00220 0.00238 0.00208 0.00069 6 7 8 9 10 6 4PZ 0.60592 7 5PX 0.00000 0.07337 8 5PY 0.00000 0.00000 0.07337 9 5PZ 0.24708 0.00000 0.00000 0.38504 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00117 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.01935 0.00000 0.07893 0.02058 -0.00038 16 2S 0.00303 0.00000 0.02563 0.00697 -0.00002 17 3PX 0.00000 0.00297 0.00000 0.00000 0.00000 18 3PY 0.00390 0.00000 0.00011 0.00129 0.00003 19 3PZ 0.00213 0.00000 0.00082 0.00510 0.00025 20 3 H 1S 0.01935 0.05920 0.01973 0.02058 -0.00038 21 2S 0.00303 0.01922 0.00641 0.00697 -0.00002 22 3PX 0.00292 -0.00021 0.00103 0.00097 0.00002 23 3PY 0.00097 0.00103 0.00122 0.00032 0.00001 24 3PZ 0.00213 0.00062 0.00021 0.00510 0.00025 25 4 H 1S 0.01935 0.05920 0.01973 0.02058 -0.00038 26 2S 0.00303 0.01922 0.00641 0.00697 -0.00002 27 3PX 0.00292 -0.00021 0.00103 0.00097 0.00002 28 3PY 0.00097 0.00103 0.00122 0.00032 0.00001 29 3PZ 0.00213 0.00062 0.00021 0.00510 0.00025 11 12 13 14 15 11 6D+1 0.00118 12 6D-1 0.00000 0.00118 13 6D+2 0.00000 0.00000 0.00024 14 6D-2 0.00000 0.00000 0.00000 0.00024 15 2 H 1S 0.00000 0.00366 0.00184 0.00000 0.37422 16 2S 0.00000 0.00022 0.00011 0.00000 0.09433 17 3PX 0.00017 0.00000 0.00000 -0.00017 0.00000 18 3PY 0.00000 0.00019 0.00003 0.00000 0.00000 19 3PZ 0.00000 -0.00012 0.00005 0.00000 0.00000 20 3 H 1S 0.00275 0.00092 0.00046 0.00138 -0.00364 21 2S 0.00017 0.00006 0.00003 0.00008 -0.01159 22 3PX 0.00005 0.00014 -0.00005 0.00002 0.00004 23 3PY 0.00014 0.00004 -0.00008 -0.00005 0.00178 24 3PZ -0.00009 -0.00003 0.00001 0.00004 0.00000 25 4 H 1S 0.00275 0.00092 0.00046 0.00138 -0.00364 26 2S 0.00017 0.00006 0.00003 0.00008 -0.01159 27 3PX 0.00005 0.00014 -0.00005 0.00002 0.00004 28 3PY 0.00014 0.00004 -0.00008 -0.00005 0.00178 29 3PZ -0.00009 -0.00003 0.00001 0.00004 0.00000 16 17 18 19 20 16 2S 0.05699 17 3PX 0.00000 0.00099 18 3PY 0.00000 0.00000 0.00306 19 3PZ 0.00000 0.00000 0.00000 0.00134 20 3 H 1S -0.01159 0.00087 0.00094 0.00000 0.37422 21 2S -0.01203 0.00052 -0.00005 0.00000 0.09433 22 3PX -0.00028 0.00001 0.00015 0.00000 0.00000 23 3PY 0.00075 0.00007 0.00023 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 25 4 H 1S -0.01159 0.00087 0.00094 0.00000 -0.00364 26 2S -0.01203 0.00052 -0.00005 0.00000 -0.01159 27 3PX -0.00028 0.00001 0.00015 0.00000 0.00182 28 3PY 0.00075 0.00007 0.00023 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 21 22 23 24 25 21 2S 0.05699 22 3PX 0.00000 0.00254 23 3PY 0.00000 0.00000 0.00151 24 3PZ 0.00000 0.00000 0.00000 0.00134 25 4 H 1S -0.01159 0.00182 0.00000 0.00000 0.37422 26 2S -0.01203 0.00046 0.00000 0.00000 0.09433 27 3PX 0.00046 0.00045 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 26 27 28 29 26 2S 0.05699 27 3PX 0.00000 0.00254 28 3PY 0.00000 0.00000 0.00151 29 3PZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 N 1S 1.99778 2 2S 0.78240 3 3S 0.62450 4 4PX 0.72577 5 4PY 0.72577 6 4PZ 0.93821 7 5PX 0.32907 8 5PY 0.32907 9 5PZ 0.73395 10 6D 0 0.00080 11 6D+1 0.00737 12 6D-1 0.00737 13 6D+2 0.00304 14 6D-2 0.00304 15 2 H 1S 0.72409 16 2S 0.15122 17 3PX 0.01108 18 3PY 0.02757 19 3PZ 0.01667 20 3 H 1S 0.72409 21 2S 0.15122 22 3PX 0.02345 23 3PY 0.01521 24 3PZ 0.01667 25 4 H 1S 0.72409 26 2S 0.15122 27 3PX 0.02345 28 3PY 0.01521 29 3PZ 0.01667 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.089292 0.372943 0.372943 0.372943 2 H 0.372943 0.625280 -0.033799 -0.033799 3 H 0.372943 -0.033799 0.625280 -0.033799 4 H 0.372943 -0.033799 -0.033799 0.625280 Mulliken charges: 1 1 N -0.208121 2 H 0.069374 3 H 0.069374 4 H 0.069374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.326212 2 H 0.108737 3 H 0.108737 4 H 0.108737 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6846 Tot= 1.6846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2496 YY= -6.2496 ZZ= -8.4923 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7476 YY= 0.7476 ZZ= -1.4951 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6565 ZZZ= -1.3088 XYY= 0.0000 XXY= -0.6565 XXZ= -0.7113 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7113 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.0203 YYYY= -10.0203 ZZZZ= -9.3125 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3102 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.3401 XXZZ= -3.2320 YYZZ= -3.2320 XXYZ= 0.3102 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.182424247941D+01 E-N=-1.556472045442D+02 KE= 5.613707415814D+01 Symmetry A' KE= 5.355380013943D+01 Symmetry A" KE= 2.583274018707D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.302914 22.052413 2 (A1)--O -0.841684 1.796391 3 (E)--O -0.443685 1.291637 4 (E)--O -0.443685 1.291637 5 (A1)--O -0.255482 1.636459 6 (A1)--V 0.056489 0.837832 7 (E)--V 0.138483 0.879704 8 (E)--V 0.138483 0.879704 9 (E)--V 0.509875 1.519079 10 (E)--V 0.509875 1.519079 11 (A1)--V 0.640850 2.231771 12 (A1)--V 0.755332 2.620202 13 (E)--V 0.823132 2.512330 14 (E)--V 0.823132 2.512330 15 (E)--V 1.068417 1.811313 16 (E)--V 1.068417 1.811313 17 (A1)--V 1.146279 2.288159 18 (A2)--V 1.503788 2.146005 19 (A1)--V 1.641127 2.729853 20 (E)--V 1.682885 2.324809 21 (E)--V 1.682885 2.324809 22 (E)--V 1.961749 3.351889 23 (E)--V 1.961749 3.351889 24 (A1)--V 2.265969 3.660579 25 (E)--V 2.476807 3.524352 26 (E)--V 2.476807 3.524352 27 (A1)--V 2.561572 4.262487 28 (E)--V 2.944645 4.793663 29 (E)--V 2.944645 4.793663 Total kinetic energy from orbitals= 5.613707415814D+01 Exact polarizability: 9.955 0.000 9.955 0.000 0.000 7.043 Approx polarizability: 12.264 0.000 12.264 0.000 0.000 8.485 ******************************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: Ammonia Optimisation Storage needed: 2693 in NPA, 3481 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99978 -14.16442 2 N 1 S Val( 2S) 1.55047 -0.58504 3 N 1 S Ryd( 3S) 0.00032 1.33057 4 N 1 px Val( 2p) 1.33947 -0.16123 5 N 1 px Ryd( 3p) 0.00141 0.78490 6 N 1 py Val( 2p) 1.33947 -0.16123 7 N 1 py Ryd( 3p) 0.00141 0.78490 8 N 1 pz Val( 2p) 1.80520 -0.20914 9 N 1 pz Ryd( 3p) 0.00506 0.75644 10 N 1 dxy Ryd( 3d) 0.00014 2.38676 11 N 1 dxz Ryd( 3d) 0.00158 2.36167 12 N 1 dyz Ryd( 3d) 0.00158 2.36167 13 N 1 dx2y2 Ryd( 3d) 0.00014 2.38676 14 N 1 dz2 Ryd( 3d) 0.00186 2.13653 15 H 2 S Val( 1S) 0.64540 0.08429 16 H 2 S Ryd( 2S) 0.00198 0.38232 17 H 2 px Ryd( 2p) 0.00081 1.57129 18 H 2 py Ryd( 2p) 0.00142 2.13348 19 H 2 pz Ryd( 2p) 0.00108 1.65755 20 H 3 S Val( 1S) 0.64540 0.08429 21 H 3 S Ryd( 2S) 0.00198 0.38232 22 H 3 px Ryd( 2p) 0.00127 1.99293 23 H 3 py Ryd( 2p) 0.00096 1.71184 24 H 3 pz Ryd( 2p) 0.00108 1.65755 25 H 4 S Val( 1S) 0.64540 0.08429 26 H 4 S Ryd( 2S) 0.00198 0.38232 27 H 4 px Ryd( 2p) 0.00127 1.99293 28 H 4 py Ryd( 2p) 0.00096 1.71184 29 H 4 pz Ryd( 2p) 0.00108 1.65755 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.04789 1.99978 6.03462 0.01349 8.04789 H 2 0.34930 0.00000 0.64540 0.00530 0.65070 H 3 0.34930 0.00000 0.64540 0.00530 0.65070 H 4 0.34930 0.00000 0.64540 0.00530 0.65070 ======================================================================= * Total * 0.00000 1.99978 7.97083 0.02939 10.00000 Natural Population -------------------------------------------------------- Core 1.99978 ( 99.9890% of 2) Valence 7.97083 ( 99.6354% of 8) Natural Minimal Basis 9.97061 ( 99.7061% of 10) Natural Rydberg Basis 0.02939 ( 0.2939% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.55)2p( 4.48)3p( 0.01)3d( 0.01) H 2 1S( 0.65) H 3 1S( 0.65) H 4 1S( 0.65) 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 9.98793 0.01207 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99978 ( 99.989% of 2) Valence Lewis 7.98815 ( 99.852% of 8) ================== ============================ Total Lewis 9.98793 ( 99.879% of 10) ----------------------------------------------------- Valence non-Lewis 0.00026 ( 0.003% of 10) Rydberg non-Lewis 0.01181 ( 0.118% of 10) ================== ============================ Total non-Lewis 0.01207 ( 0.121% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99773) BD ( 1) N 1 - H 2 ( 67.63%) 0.8224* N 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0001 0.4852 0.0054 0.0000 0.0000 0.8155 0.0265 -0.3129 0.0022 0.0000 0.0000 -0.0280 -0.0083 0.0037 ( 32.37%) 0.5690* H 2 s( 99.79%)p 0.00( 0.21%) 0.9989 -0.0009 0.0000 -0.0450 0.0100 2. (1.99773) BD ( 1) N 1 - H 3 ( 67.63%) 0.8224* N 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0001 0.4852 0.0054 -0.7063 -0.0229 -0.4078 -0.0132 -0.3129 0.0022 0.0072 0.0242 0.0140 0.0041 0.0037 ( 32.37%) 0.5690* H 3 s( 99.79%)p 0.00( 0.21%) 0.9989 -0.0009 0.0390 0.0225 0.0100 3. (1.99773) BD ( 1) N 1 - H 4 ( 67.63%) 0.8224* N 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0001 0.4852 0.0054 0.7063 0.0229 -0.4078 -0.0132 -0.3129 0.0022 -0.0072 -0.0242 0.0140 0.0041 0.0037 ( 32.37%) 0.5690* H 4 s( 99.79%)p 0.00( 0.21%) 0.9989 -0.0009 -0.0390 0.0225 0.0100 4. (1.99978) CR ( 1) N 1 s(100.00%) 1.0000 -0.0003 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. (1.99498) LP ( 1) N 1 s( 29.32%)p 2.41( 70.59%)d 0.00( 0.09%) 0.0002 0.5414 -0.0100 0.0000 0.0000 0.0000 0.0000 0.8387 -0.0503 0.0000 0.0000 0.0000 0.0000 -0.0301 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( 0.00%)p 1.00(100.00%)d 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( 0.06%)p99.99( 99.94%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 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( 0.01%)d99.99( 99.99%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 6.86( 0.08%)d99.99( 99.91%) 15. (0.00225) RY*( 1) H 2 s( 84.24%)p 0.19( 15.76%) 0.0110 0.9177 0.0000 0.1437 -0.3701 16. (0.00087) RY*( 2) H 2 s( 10.10%)p 8.90( 89.90%) 0.0045 0.3177 0.0000 0.2931 0.9017 17. (0.00081) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00001) RY*( 4) H 2 s( 5.88%)p16.01( 94.12%) 19. (0.00225) RY*( 1) H 3 s( 84.24%)p 0.19( 15.76%) 0.0110 0.9177 -0.1244 -0.0718 -0.3701 20. (0.00087) RY*( 2) H 3 s( 10.10%)p 8.90( 89.90%) 0.0045 0.3177 -0.2538 -0.1465 0.9017 21. (0.00081) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 22. (0.00001) RY*( 4) H 3 s( 5.88%)p16.01( 94.12%) 23. (0.00225) RY*( 1) H 4 s( 84.24%)p 0.19( 15.76%) 0.0110 0.9177 0.1244 -0.0718 -0.3701 24. (0.00087) RY*( 2) H 4 s( 10.10%)p 8.90( 89.90%) 0.0045 0.3177 0.2538 -0.1465 0.9017 25. (0.00081) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 26. (0.00001) RY*( 4) H 4 s( 5.88%)p16.01( 94.12%) 27. (0.00009) BD*( 1) N 1 - H 2 ( 32.37%) 0.5690* N 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) ( 67.63%) -0.8224* H 2 s( 99.79%)p 0.00( 0.21%) 28. (0.00009) BD*( 1) N 1 - H 3 ( 32.37%) 0.5690* N 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) ( 67.63%) -0.8224* H 3 s( 99.79%)p 0.00( 0.21%) 29. (0.00009) BD*( 1) N 1 - H 4 ( 32.37%) 0.5690* N 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) ( 67.63%) -0.8224* H 4 s( 99.79%)p 0.00( 0.21%) 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 2 114.2 90.0 110.3 90.0 4.0 -- -- -- 2. BD ( 1) N 1 - H 3 114.2 210.0 110.3 210.0 4.0 -- -- -- 3. BD ( 1) N 1 - H 4 114.2 330.0 110.3 330.0 4.0 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 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 1. BD ( 1) N 1 - H 2 / 21. RY*( 3) H 3 0.50 2.16 0.029 1. BD ( 1) N 1 - H 2 / 25. RY*( 3) H 4 0.50 2.16 0.029 2. BD ( 1) N 1 - H 3 / 17. RY*( 3) H 2 0.50 2.16 0.029 2. BD ( 1) N 1 - H 3 / 25. RY*( 3) H 4 0.50 2.16 0.029 3. BD ( 1) N 1 - H 4 / 17. RY*( 3) H 2 0.50 2.16 0.029 3. BD ( 1) N 1 - H 4 / 21. RY*( 3) H 3 0.50 2.16 0.029 5. LP ( 1) N 1 / 15. RY*( 1) H 2 1.14 1.04 0.031 5. LP ( 1) N 1 / 16. RY*( 2) H 2 0.72 1.78 0.032 5. LP ( 1) N 1 / 19. RY*( 1) H 3 1.14 1.04 0.031 5. LP ( 1) N 1 / 20. RY*( 2) H 3 0.72 1.78 0.032 5. LP ( 1) N 1 / 23. RY*( 1) H 4 1.14 1.04 0.031 5. LP ( 1) N 1 / 24. RY*( 2) H 4 0.72 1.78 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 1.99773 -0.59297 21(v),25(v) 2. BD ( 1) N 1 - H 3 1.99773 -0.59297 17(v),25(v) 3. BD ( 1) N 1 - H 4 1.99773 -0.59297 17(v),21(v) 4. CR ( 1) N 1 1.99978 -14.16376 5. LP ( 1) N 1 1.99498 -0.33506 15(v),19(v),23(v),16(v) 20(v),24(v) 6. RY*( 1) N 1 0.00000 1.33035 7. RY*( 2) N 1 0.00000 0.78339 8. RY*( 3) N 1 0.00000 0.78339 9. RY*( 4) N 1 0.00000 0.75890 10. RY*( 5) N 1 0.00000 2.38537 11. RY*( 6) N 1 0.00000 2.35889 12. RY*( 7) N 1 0.00000 2.35873 13. RY*( 8) N 1 0.00000 2.38554 14. RY*( 9) N 1 0.00000 2.13819 15. RY*( 1) H 2 0.00225 0.70849 16. RY*( 2) H 2 0.00087 1.44421 17. RY*( 3) H 2 0.00081 1.57129 18. RY*( 4) H 2 0.00001 2.00490 19. RY*( 1) H 3 0.00225 0.70849 20. RY*( 2) H 3 0.00087 1.44421 21. RY*( 3) H 3 0.00081 1.57129 22. RY*( 4) H 3 0.00001 2.00490 23. RY*( 1) H 4 0.00225 0.70849 24. RY*( 2) H 4 0.00087 1.44421 25. RY*( 3) H 4 0.00081 1.57129 26. RY*( 4) H 4 0.00001 2.00490 27. BD*( 1) N 1 - H 2 0.00009 0.43475 28. BD*( 1) N 1 - H 3 0.00009 0.43475 29. BD*( 1) N 1 - H 4 0.00009 0.43475 ------------------------------- Total Lewis 9.98793 ( 99.8793%) Valence non-Lewis 0.00026 ( 0.0026%) Rydberg non-Lewis 0.01181 ( 0.1181%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.4023 -9.4019 -7.6786 -0.0006 0.0035 0.0063 Low frequencies --- 1122.8882 1673.1453 1673.1454 Diagonal vibrational polarizability: 0.0881659 0.0881669 2.2550931 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 A1 E E Frequencies -- 1122.8882 1673.1453 1673.1454 Red. masses -- 1.1766 1.0622 1.0622 Frc consts -- 0.8741 1.7520 1.7520 IR Inten -- 105.4403 8.9624 8.9625 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.06 0.00 0.00 0.00 0.06 0.00 2 1 0.00 -0.22 -0.53 0.75 0.00 0.00 0.00 0.15 0.27 3 1 0.19 0.11 -0.53 0.07 -0.39 0.23 0.39 -0.53 -0.13 4 1 -0.19 0.11 -0.53 0.07 0.39 -0.23 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3417.0245 3531.3909 3531.3909 Red. masses -- 1.0298 1.0865 1.0865 Frc consts -- 7.0846 7.9831 7.9831 IR Inten -- 2.0206 0.9311 0.9311 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.54 -0.19 0.03 0.00 0.00 0.00 -0.75 0.32 3 1 -0.47 -0.27 -0.19 -0.55 -0.33 -0.28 -0.33 -0.17 -0.16 4 1 0.47 -0.27 -0.19 -0.55 0.33 0.28 0.33 -0.17 -0.16 ------------------- - 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 -- 6.28551 6.28551 9.43045 X -0.60000 0.80000 0.00000 Y 0.80000 0.60000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 13.77992 13.77992 9.18449 Rotational constants (GHZ): 287.12727 287.12727 191.37386 Zero-point vibrational energy 89414.8 (Joules/Mol) 21.37065 (Kcal/Mol) Vibrational temperatures: 1615.58 2407.28 2407.28 4916.33 5080.88 (Kelvin) 5080.88 Zero-point correction= 0.034056 (Hartree/Particle) Thermal correction to Energy= 0.036916 Thermal correction to Enthalpy= 0.037861 Thermal correction to Gibbs Free Energy= 0.015999 Sum of electronic and zero-point Energies= -56.520198 Sum of electronic and thermal Energies= -56.517338 Sum of electronic and thermal Enthalpies= -56.516394 Sum of electronic and thermal Free Energies= -56.538256 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.165 6.303 46.011 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.502 Vibrational 21.388 0.342 0.068 Q Log10(Q) Ln(Q) Total Bot 0.437424D-07 -7.359097 -16.944948 Total V=0 0.202152D+09 8.305677 19.124528 Vib (Bot) 0.217483D-15 -15.662574 -36.064410 Vib (V=0) 0.100508D+01 0.002200 0.005066 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.728336D+02 1.862332 4.288177 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000000546 2 1 0.000000000 -0.000001719 0.000000182 3 1 -0.000001489 0.000000860 0.000000182 4 1 0.000001489 0.000000860 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001719 RMS 0.000000879 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001642 RMS 0.000001162 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 0.43606 R2 -0.00209 0.43606 R3 -0.00209 -0.00209 0.43606 A1 0.00918 0.00918 -0.00662 0.05077 A2 0.02190 -0.00158 0.02442 -0.03867 0.14368 A3 -0.00158 0.02190 0.02442 -0.03867 -0.01937 D1 -0.01734 -0.01734 -0.01031 -0.02770 -0.00241 A3 D1 A3 0.14368 D1 -0.00241 0.03201 ITU= 0 Eigenvalues --- 0.04913 0.15037 0.16107 0.43707 0.44014 Eigenvalues --- 0.44054 Angle between quadratic step and forces= 50.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.29D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93664 0.00000 0.00000 0.00000 0.00000 1.93664 R2 1.93664 0.00000 0.00000 0.00000 0.00000 1.93664 R3 1.93664 0.00000 0.00000 0.00000 0.00000 1.93664 A1 1.82083 0.00000 0.00000 0.00001 0.00001 1.82084 A2 1.82083 0.00000 0.00000 0.00001 0.00001 1.82084 A3 1.82083 0.00000 0.00000 0.00001 0.00001 1.82084 D1 -1.90582 0.00000 0.00000 -0.00001 -0.00001 -1.90583 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.528425D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0248 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0248 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0248 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.3259 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.3259 -DE/DX = 0.0 ! ! A3 A(3,1,4) 104.3259 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -109.1956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|CC-pVDZ|H3N1|IR616|05-Mar-2 018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/CC-pVDZ Freq||Ammonia Optimisation||0,1|N,0.,0.,-0.1205768449|H,-0.0000000006, -0.9345748465,0.2999453177|H,-0.8093655585,0.4672874238,0.2999453177|H ,0.8093655591,0.4672874227,0.2999453177||Version=EM64W-G09RevD.01|Stat e=1-A1|HF=-56.5542547|RMSD=0.000e+000|RMSF=8.786e-007|ZeroPoint=0.0340 563|Thermal=0.0369164|Dipole=0.,0.,0.6627813|DipoleDeriv=-0.2603439,0. ,0.,0.,-0.260345,0.000001,0.,0.0000012,-0.4579474,0.1408427,0.,0.,0.,0 .0327201,0.0932616,0.,0.1720899,0.1526494,0.0597507,0.0468188,0.080767 5,0.0468186,0.1138123,-0.046631,0.1490348,-0.0860453,0.1526492,0.05975 07,-0.0468188,-0.0807675,-0.0468186,0.1138123,-0.046631,-0.1490348,-0. 0860453,0.1526492|Polar=9.9549576,0.,9.9549465,0.,0.0000149,7.0425414| PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.59751719,0.,0.59751740,0.,0.00000 006,0.24575445,-0.05645398,0.,0.,0.05776830,0.,-0.34189082,0.12102601, 0.,0.37932838,0.,0.17923920,-0.08191812,0.,-0.14290003,0.08107000,-0.2 7053161,0.12359773,0.10481166,-0.00065714,-0.00244950,0.00213875,0.298 93836,0.12359777,-0.12781324,-0.06051302,0.03373324,-0.01871881,-0.018 16957,-0.13923960,0.13815832,0.15522568,-0.08961961,-0.08191814,-0.014 66594,0.01093700,0.00042406,-0.12375506,0.07145002,0.08107000,-0.27053 161,-0.12359773,-0.10481166,-0.00065714,0.00244950,-0.00213875,-0.0277 4965,-0.01809137,-0.01680469,0.29893836,-0.12359777,-0.12781324,-0.060 51302,-0.03373324,-0.01871881,-0.01816957,0.01809137,0.00837370,0.0072 3257,0.13923960,0.13815832,-0.15522568,-0.08961961,-0.08191814,0.01466 594,0.01093700,0.00042406,0.01680469,0.00723257,0.00042406,0.12375506, 0.07145002,0.08107000||0.,0.,0.00000055,0.,0.00000172,-0.00000018,0.00 000149,-0.00000086,-0.00000018,-0.00000149,-0.00000086,-0.00000018|||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 09:54:23 2018.