Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6164. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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=\\icnas1.cc.ic.ac.uk\fgk17\docs\labs\modeling 2\Ferdie_Krammer_nh3_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nob) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,22=-1,28=1,31=4/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,22=-1,28=1,31=4/1; 99/9=1/99; --- NH3 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 3.34459 0.10135 0. H 3.77791 -1.12431 0. H 3.77794 0.71417 1.06145 H 3.77794 0.71417 -1.06145 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) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.344595 0.101351 0.000000 2 1 0 3.777913 -1.124306 0.000000 3 1 0 3.777935 0.714172 1.061446 4 1 0 3.777935 0.714172 -1.061446 --------------------------------------------------------------------- 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 2.122892 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): 184.5869999 184.5869999 111.2696329 Standard basis: 6-31G(d,p) (6D, 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 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2960636623 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= 30 RedAO= T EigKep= 4.89D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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) = -56.4439718834 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0222 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 N 1S -0.13477 0.00000 0.90634 -0.02573 0.44025 2 2S 0.33762 0.00000 -0.13593 -0.21877 0.21082 3 2PX 0.00000 0.44473 0.00000 0.00000 0.00000 4 2PY 0.28862 0.00000 0.08857 0.31774 -0.07541 5 2PZ -0.06609 0.00000 -0.24222 0.23039 0.43330 6 3S 0.36908 0.00000 -0.26434 -0.17540 0.36312 7 3PX 0.00000 0.25080 0.00000 0.00000 0.00000 8 3PY 0.16277 0.00000 0.04995 0.17918 -0.04252 9 3PZ -0.04034 0.00000 -0.19180 0.17152 0.34308 10 4XX -0.00916 0.00000 -0.00766 -0.00591 -0.00371 11 4YY 0.00520 0.00000 -0.00326 0.00990 -0.00746 12 4ZZ -0.00962 0.00000 0.01051 -0.00154 -0.03094 13 4XY 0.00000 -0.01277 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02306 0.00000 0.00000 0.00000 15 4YZ -0.01497 0.00000 -0.00459 -0.01648 0.00391 16 2 H 1S 0.24705 0.00000 0.07354 0.09671 -0.10182 17 2S 0.19908 0.00000 0.11056 0.12450 -0.15200 18 3PX 0.00000 0.00780 0.00000 0.00000 0.00000 19 3PY -0.01838 0.00000 -0.00213 -0.00049 0.00368 20 3PZ 0.00682 0.00000 -0.00493 0.00568 0.00881 21 3 H 1S -0.00735 -0.22632 -0.00452 -0.18335 -0.03536 22 2S -0.05980 -0.23031 0.03112 -0.16049 -0.08436 23 3PX 0.00249 -0.00804 -0.00228 -0.01436 0.00032 24 3PY 0.00650 -0.00915 0.00024 -0.00272 -0.00114 25 3PZ 0.00097 -0.00520 -0.00672 -0.00076 0.01034 26 4 H 1S -0.00735 0.22632 -0.00452 -0.18335 -0.03536 27 2S -0.05980 0.23031 0.03112 -0.16049 -0.08436 28 3PX -0.00249 -0.00804 0.00228 0.01436 -0.00032 29 3PY 0.00650 0.00915 0.00024 -0.00272 -0.00114 30 3PZ 0.00097 0.00520 -0.00672 -0.00076 0.01034 6 7 8 9 10 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.01362 0.01577 -0.00213 0.05455 0.08695 2 2S -0.09288 -0.13957 -0.03116 -0.43091 -0.40680 3 2PX 0.11772 -0.38402 0.45872 -0.04186 -0.23077 4 2PY -0.19184 -0.21734 -0.22487 -0.12439 -0.13411 5 2PZ -0.01404 0.03210 0.08276 0.15847 0.07064 6 3S -0.00493 0.11336 0.10455 0.16370 -0.25887 7 3PX 0.63849 0.27450 -0.65064 -0.14401 0.63061 8 3PY 0.12769 -0.05724 0.02193 0.04653 0.09219 9 3PZ 0.00341 0.01887 0.02268 -0.12284 -0.08277 10 4XX -0.04183 -0.17761 -0.23347 0.28121 0.30476 11 4YY 0.09374 0.20333 0.14717 0.11055 0.37477 12 4ZZ 0.08505 -0.15249 -0.27883 0.04765 0.07503 13 4XY 0.04318 -0.40787 0.19316 -0.21255 0.02235 14 4XZ 0.11364 0.10013 -0.13820 0.54462 0.29042 15 4YZ -0.17038 -0.19199 -0.19029 -0.00193 0.10359 16 2 H 1S 0.04341 0.22732 0.21615 0.11019 -0.06276 17 2S -0.06271 0.01664 0.01265 -0.13862 0.06474 18 3PX 0.02483 0.46965 -0.33641 0.00388 -0.70747 19 3PY 0.00319 0.02897 0.03298 -0.12693 -0.00611 20 3PZ 0.02561 0.43174 0.40834 -0.17132 0.13650 21 3 H 1S -0.23801 -0.14673 0.34642 0.38219 -0.42351 22 2S 0.94210 0.20905 -0.50372 -0.67173 0.68540 23 3PX -0.19581 0.17735 -0.20563 -0.04393 0.20163 24 3PY -0.28655 -0.10610 -0.08759 -0.24242 0.16754 25 3PZ 0.31168 -0.05650 -0.11887 0.10738 0.02811 26 4 H 1S 0.12451 0.16450 -0.26849 -0.58020 0.19056 27 2S -0.83303 -0.19291 0.64874 0.72360 -0.49573 28 3PX -0.15457 0.18719 -0.18841 0.07378 0.13531 29 3PY 0.21756 -0.03323 -0.03804 0.26942 -0.11774 30 3PZ -0.32091 0.05777 0.11549 -0.33095 0.01962 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.00208 0.00308 -0.17337 0.05000 -0.25625 2 2S 0.02920 0.10486 0.28773 -0.30134 -0.30747 3 2PX -0.30287 0.06752 -0.03814 -0.16557 0.06274 4 2PY 0.05405 0.36447 0.42881 -0.61721 0.00566 5 2PZ -0.03146 0.17887 0.36925 0.27388 -0.10601 6 3S -0.09600 -0.35166 1.44081 -0.08945 2.88877 7 3PX 1.55375 0.06419 0.29180 0.08004 -0.06231 8 3PY -0.03715 0.03474 -0.47968 1.25615 0.03607 9 3PZ 0.00354 -0.06516 -0.24572 0.06631 -0.32068 10 4XX 0.04201 -0.01010 -0.41899 0.02809 -1.00404 11 4YY 0.02852 -0.20896 -0.45422 -0.17822 -0.71106 12 4ZZ -0.00596 0.31352 -1.15663 0.01964 -0.78519 13 4XY -0.34139 -0.02327 -0.00035 -0.08747 -0.01606 14 4XZ -0.38399 0.09524 -0.11142 -0.24133 -0.00287 15 4YZ 0.07004 -0.15782 -0.03620 0.08792 -0.01913 16 2 H 1S -0.05831 -0.28232 0.32903 -0.01694 -0.60128 17 2S 0.05203 0.15190 -0.31624 -0.45638 -0.16366 18 3PX -0.10439 -0.09459 -0.02610 0.01019 0.00384 19 3PY 0.01267 0.36600 -0.07035 -0.11405 0.09403 20 3PZ 0.06581 0.24291 -0.17071 -0.20454 0.03968 21 3 H 1S 0.66200 0.11848 -0.02138 -0.02207 -0.46381 22 2S 0.45147 0.36260 0.07964 0.67193 -0.24749 23 3PX 0.15875 -0.02946 0.10871 0.03266 0.03667 24 3PY 0.30397 -0.26261 0.24377 0.03125 0.00385 25 3PZ -0.01734 -0.26143 -0.09674 -0.12037 0.10856 26 4 H 1S -0.72485 0.13678 0.14403 0.08881 -0.51190 27 2S -0.41257 0.13981 -0.49035 0.54593 -0.15703 28 3PX 0.13902 0.35500 0.02975 -0.20377 0.09824 29 3PY -0.29508 -0.00712 -0.00132 -0.02879 0.01496 30 3PZ 0.06022 -0.11946 -0.36957 0.01194 0.08329 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.06441 0.02421 -0.02608 -0.02117 0.04701 2 2S -0.49839 0.38238 0.06264 0.87293 0.00828 3 2PX 0.17188 0.03957 -0.11554 0.07292 -0.05522 4 2PY 0.19010 0.09058 0.23615 -0.04472 0.05325 5 2PZ 0.06597 0.04633 0.17221 -0.53765 -0.18588 6 3S 0.23767 -0.98130 0.41058 -1.48090 -0.62755 7 3PX -0.14634 0.02319 0.06012 0.07115 -0.13191 8 3PY -0.10866 -0.51071 0.67472 0.32039 0.13291 9 3PZ -0.07226 0.43939 -0.12397 0.87922 0.34201 10 4XX 0.12139 -0.21871 -0.72534 0.00509 0.39959 11 4YY -0.07139 -0.37876 -0.15405 -0.21571 0.09173 12 4ZZ 0.38230 0.17596 0.11951 -0.10329 -0.23022 13 4XY -0.04866 0.02020 0.08862 0.00400 0.09521 14 4XZ 0.00097 0.13660 0.18166 0.04306 0.12792 15 4YZ 0.41758 0.05318 -0.47540 -0.19054 -0.30351 16 2 H 1S 0.70463 -0.16139 0.05134 0.44730 -0.45097 17 2S -0.69792 1.20543 -0.86768 -0.26327 0.55993 18 3PX 0.08384 -0.00096 -0.05673 -0.04200 0.10898 19 3PY 0.34885 -0.51241 0.09554 -0.11151 0.44389 20 3PZ 0.13903 -0.03455 0.00630 -0.12656 0.13838 21 3 H 1S -0.27869 0.18322 0.37233 -0.27978 0.06043 22 2S 0.21286 0.09330 0.08767 1.01928 0.01267 23 3PX 0.26684 0.43249 0.29588 0.27585 0.16876 24 3PY -0.03062 -0.19137 0.15171 0.10514 0.17132 25 3PZ -0.01625 -0.06721 0.34303 0.09348 -0.10478 26 4 H 1S -0.29608 0.18589 0.35363 -0.31283 0.05396 27 2S 0.21307 0.02551 0.18276 0.92612 0.28098 28 3PX -0.24888 -0.45550 -0.46509 0.04510 -0.47989 29 3PY 0.02301 -0.24652 0.22474 -0.03531 0.35655 30 3PZ -0.03563 -0.03910 0.45196 -0.01436 -0.05559 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.05189 -0.07254 0.10568 -0.12323 -0.00947 2 2S 0.54499 0.10887 0.32678 0.71662 -0.01270 3 2PX 0.08635 0.14450 0.19944 -0.07651 0.72828 4 2PY -0.14212 -0.09362 0.18102 -0.16231 -0.16731 5 2PZ -0.20818 0.04297 0.48699 0.26284 0.02083 6 3S -0.28780 0.73008 -1.94574 0.05706 0.21303 7 3PX 0.02014 -0.00313 -0.20787 0.09318 -0.18827 8 3PY -0.02448 -0.60730 -0.29704 -0.17527 0.63543 9 3PZ 0.47467 -0.09011 -0.30285 -0.19116 -0.08499 10 4XX -0.81979 0.28720 0.20206 -0.46169 -0.02653 11 4YY -0.02713 -1.19231 0.41185 -0.48386 0.18115 12 4ZZ 0.09968 -0.09851 0.37791 -0.37154 -0.20924 13 4XY -0.02598 -0.09414 -0.10447 0.09928 -0.49165 14 4XZ 0.09365 -0.04075 -0.04410 0.16468 -0.06286 15 4YZ 0.23501 0.09140 0.06679 0.27382 -0.03218 16 2 H 1S 0.08917 0.38037 -0.21699 0.19460 -0.25379 17 2S 0.21900 0.20233 0.62327 0.42547 -0.25844 18 3PX -0.01321 -0.01691 0.16178 0.00478 0.15573 19 3PY -0.14272 -0.60992 -0.30541 0.26143 0.16905 20 3PZ 0.03409 0.51368 0.18415 -0.11259 -0.12659 21 3 H 1S 0.30261 0.01552 -0.37873 0.09046 0.31944 22 2S -0.00685 -0.31711 0.65021 -0.06784 0.14683 23 3PX 0.09483 -0.02240 0.06561 -0.16112 0.58177 24 3PY 0.49838 0.12257 0.31772 0.02251 0.06872 25 3PZ -0.22500 0.04415 0.14552 0.42686 0.23200 26 4 H 1S 0.27047 0.02502 -0.37692 0.07663 0.13982 27 2S -0.09924 -0.52279 0.68571 -0.05903 -0.31626 28 3PX 0.02992 0.23929 -0.03233 0.12291 0.33109 29 3PY 0.48435 0.09637 0.26980 0.06834 -0.22800 30 3PZ -0.22330 0.03098 0.13334 0.35966 -0.02891 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.02582 0.23216 -0.02192 0.06520 0.07643 2 2S -0.10377 -1.17422 -0.15790 -0.32819 -0.46473 3 2PX 0.01413 0.10422 0.25059 0.00754 0.08947 4 2PY 0.29279 0.29659 -0.04646 -0.02533 -0.16965 5 2PZ -0.25078 -0.15655 0.03641 -0.01325 0.10621 6 3S -0.09497 -0.45647 0.48214 -0.14101 0.01562 7 3PX -0.19396 0.03712 -0.25797 0.12563 -0.01341 8 3PY -0.04669 -0.68563 -0.06406 0.14799 0.12050 9 3PZ 0.34291 0.43827 -0.11685 0.03449 -0.07726 10 4XX 0.13563 0.44511 0.08136 0.11702 0.22433 11 4YY 0.10711 0.54458 -0.06873 0.11315 0.25788 12 4ZZ -0.31864 0.61295 -0.06559 0.27753 0.10275 13 4XY 0.09212 -0.19174 0.04253 0.20155 0.75649 14 4XZ 0.24717 -0.21212 0.53812 0.15150 0.01892 15 4YZ 0.57715 -0.09417 -0.11067 0.01814 -0.01291 16 2 H 1S -0.11828 0.07990 0.10834 -0.11212 0.03454 17 2S 0.06488 0.63176 -0.18519 0.02955 -0.05457 18 3PX 0.12929 -0.03199 0.21090 0.18705 0.20934 19 3PY -0.33421 0.00513 0.05272 0.04460 -0.07333 20 3PZ 0.14223 -0.26237 -0.19201 0.25520 -0.03644 21 3 H 1S 0.06882 0.07841 -0.23890 0.07168 -0.06113 22 2S 0.05573 0.11374 0.01997 0.05168 0.03657 23 3PX -0.29488 -0.07851 -0.42614 -0.19964 0.21083 24 3PY -0.23084 0.23905 0.16748 0.38597 -0.08617 25 3PZ 0.03435 0.12702 -0.46411 0.38081 -0.22952 26 4 H 1S 0.16312 0.05599 0.00137 0.06697 0.01111 27 2S 0.18015 -0.10259 -0.17614 0.09628 -0.02547 28 3PX -0.07231 0.30025 -0.15705 -0.03205 0.20955 29 3PY 0.14517 0.11593 -0.19657 -0.50190 0.10960 30 3PZ 0.23050 0.07798 0.26203 -0.38785 0.18662 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06821 2 2S -0.14051 0.44954 3 2PX 0.00000 0.00000 0.39558 4 2PY 0.00000 0.00000 0.00000 0.39558 5 2PZ -0.05159 0.10311 0.00000 0.00000 0.60772 6 3S -0.24989 0.55094 0.00000 0.00000 0.31312 7 3PX 0.00000 0.00000 0.22308 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22308 0.00000 9 3PZ -0.04354 0.09451 0.00000 0.00000 0.47459 10 4XX -0.01438 -0.00308 0.00000 -0.00984 -0.00102 11 4YY -0.01438 -0.00308 0.00000 0.00984 -0.00102 12 4ZZ -0.00553 -0.02172 0.00000 0.00000 -0.03134 13 4XY 0.00000 0.00000 -0.01136 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02051 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02051 0.00000 16 2 H 1S -0.02791 0.06158 0.00000 0.23245 -0.11196 17 2S 0.00650 -0.01419 0.00000 0.23654 -0.15423 18 3PX 0.00000 0.00000 0.00693 0.00000 0.00000 19 3PY 0.00436 -0.01007 0.00000 -0.01185 0.00643 20 3PZ -0.00330 0.00717 0.00000 0.00534 0.01174 21 3 H 1S -0.02791 0.06158 -0.20130 -0.11622 -0.11196 22 2S 0.00650 -0.01419 -0.20485 -0.11827 -0.15423 23 3PX -0.00378 0.00872 -0.00715 -0.00813 -0.00556 24 3PY -0.00218 0.00503 -0.00813 0.00224 -0.00321 25 3PZ -0.00330 0.00717 -0.00463 -0.00267 0.01174 26 4 H 1S -0.02791 0.06158 0.20130 -0.11622 -0.11196 27 2S 0.00650 -0.01419 0.20485 -0.11827 -0.15423 28 3PX 0.00378 -0.00872 -0.00715 0.00813 0.00556 29 3PY -0.00218 0.00503 0.00813 0.00224 -0.00321 30 3PZ -0.00330 0.00717 0.00463 -0.00267 0.01174 6 7 8 9 10 6 3S 0.73744 7 3PX 0.00000 0.12580 8 3PY 0.00000 0.00000 0.12580 9 3PZ 0.26061 0.00000 0.00000 0.37107 10 4XX -0.00333 0.00000 -0.00555 -0.00090 0.00038 11 4YY -0.00333 0.00000 0.00555 -0.00090 -0.00011 12 4ZZ -0.03459 0.00000 0.00000 -0.02501 0.00026 13 4XY 0.00000 -0.00641 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01157 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01157 0.00000 0.00051 16 2 H 1S 0.03561 0.00000 0.13109 -0.08483 -0.00604 17 2S -0.06556 0.00000 0.13340 -0.12005 -0.00568 18 3PX 0.00000 0.00391 0.00000 0.00000 0.00000 19 3PY -0.00960 0.00000 -0.00668 0.00466 0.00035 20 3PZ 0.01204 0.00000 0.00301 0.00933 -0.00018 21 3 H 1S 0.03561 -0.11352 -0.06554 -0.08483 0.00263 22 2S -0.06556 -0.11552 -0.06670 -0.12005 0.00314 23 3PX 0.00831 -0.00403 -0.00459 -0.00403 0.00016 24 3PY 0.00480 -0.00459 0.00126 -0.00233 -0.00008 25 3PZ 0.01204 -0.00261 -0.00151 0.00933 0.00002 26 4 H 1S 0.03561 0.11352 -0.06554 -0.08483 0.00263 27 2S -0.06556 0.11552 -0.06670 -0.12005 0.00314 28 3PX -0.00831 -0.00403 0.00459 0.00403 -0.00016 29 3PY 0.00480 0.00459 0.00126 -0.00233 -0.00008 30 3PZ 0.01204 0.00261 -0.00151 0.00933 0.00002 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00026 0.00233 13 4XY 0.00000 0.00000 0.00033 14 4XZ 0.00000 0.00000 0.00059 0.00106 15 4YZ -0.00051 0.00000 0.00000 0.00000 0.00106 16 2 H 1S 0.00552 0.00280 0.00000 0.00000 -0.01205 17 2S 0.00608 0.00752 0.00000 0.00000 -0.01227 18 3PX 0.00000 0.00000 -0.00020 -0.00036 0.00000 19 3PY -0.00024 0.00008 0.00000 0.00000 0.00061 20 3PZ 0.00008 -0.00080 0.00000 0.00000 -0.00028 21 3 H 1S -0.00315 0.00280 0.00578 0.01044 0.00603 22 2S -0.00274 0.00752 0.00588 0.01062 0.00613 23 3PX -0.00025 -0.00007 0.00021 0.00037 0.00042 24 3PY 0.00003 -0.00004 0.00023 0.00042 -0.00012 25 3PZ -0.00012 -0.00080 0.00013 0.00024 0.00014 26 4 H 1S -0.00315 0.00280 -0.00578 -0.01044 0.00603 27 2S -0.00274 0.00752 -0.00588 -0.01062 0.00613 28 3PX 0.00025 0.00007 0.00021 0.00037 -0.00042 29 3PY 0.00003 -0.00004 -0.00023 -0.00042 -0.00012 30 3PZ -0.00012 -0.00080 -0.00013 -0.00024 0.00014 16 17 18 19 20 16 2 H 1S 0.17232 17 2S 0.16966 0.18092 18 3PX 0.00000 0.00000 0.00012 19 3PY -0.01024 -0.00903 0.00000 0.00071 20 3PZ 0.00195 0.00036 0.00000 -0.00017 0.00036 21 3 H 1S -0.03256 -0.03883 -0.00353 0.00021 -0.00276 22 2S -0.03883 -0.03125 -0.00359 0.00160 -0.00443 23 3PX -0.00194 -0.00318 -0.00013 -0.00007 -0.00010 24 3PY 0.00295 0.00231 -0.00014 -0.00025 0.00004 25 3PZ -0.00276 -0.00443 -0.00008 0.00007 0.00025 26 4 H 1S -0.03256 -0.03883 0.00353 0.00021 -0.00276 27 2S -0.03883 -0.03125 0.00359 0.00160 -0.00443 28 3PX 0.00194 0.00318 -0.00013 0.00007 0.00010 29 3PY 0.00295 0.00231 0.00014 -0.00025 0.00004 30 3PZ -0.00276 -0.00443 0.00008 0.00007 0.00025 21 22 23 24 25 21 3 H 1S 0.17232 22 2S 0.16966 0.18092 23 3PX 0.00887 0.00782 0.00056 24 3PY 0.00512 0.00451 0.00026 0.00027 25 3PZ 0.00195 0.00036 0.00015 0.00009 0.00036 26 4 H 1S -0.03256 -0.03883 0.00158 -0.00316 -0.00276 27 2S -0.03883 -0.03125 0.00041 -0.00391 -0.00443 28 3PX -0.00158 -0.00041 -0.00031 0.00004 0.00002 29 3PY -0.00316 -0.00391 -0.00004 -0.00007 -0.00011 30 3PZ -0.00276 -0.00443 -0.00002 -0.00011 0.00025 26 27 28 29 30 26 4 H 1S 0.17232 27 2S 0.16966 0.18092 28 3PX -0.00887 -0.00782 0.00056 29 3PY 0.00512 0.00451 -0.00026 0.00027 30 3PZ 0.00195 0.00036 -0.00015 0.00009 0.00036 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06821 2 2S -0.03122 0.44954 3 2PX 0.00000 0.00000 0.39558 4 2PY 0.00000 0.00000 0.00000 0.39558 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60772 6 3S -0.04295 0.42726 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11584 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11584 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24645 10 4XX -0.00073 -0.00196 0.00000 0.00000 0.00000 11 4YY -0.00073 -0.00196 0.00000 0.00000 0.00000 12 4ZZ -0.00028 -0.01382 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00024 0.00692 0.00000 0.03643 0.00620 17 2S 0.00036 -0.00441 0.00000 0.04045 0.00932 18 3PX 0.00000 0.00000 0.00034 0.00000 0.00000 19 3PY -0.00003 0.00141 0.00000 0.00231 0.00055 20 3PZ -0.00001 0.00036 0.00000 0.00046 0.00021 21 3 H 1S -0.00024 0.00692 0.02732 0.00911 0.00620 22 2S 0.00036 -0.00441 0.03034 0.01011 0.00932 23 3PX -0.00002 0.00106 0.00096 0.00086 0.00042 24 3PY -0.00001 0.00035 0.00086 -0.00003 0.00014 25 3PZ -0.00001 0.00036 0.00035 0.00012 0.00021 26 4 H 1S -0.00024 0.00692 0.02732 0.00911 0.00620 27 2S 0.00036 -0.00441 0.03034 0.01011 0.00932 28 3PX -0.00002 0.00106 0.00096 0.00086 0.00042 29 3PY -0.00001 0.00035 0.00086 -0.00003 0.00014 30 3PZ -0.00001 0.00036 0.00035 0.00012 0.00021 6 7 8 9 10 6 3S 0.73744 7 3PX 0.00000 0.12580 8 3PY 0.00000 0.00000 0.12580 9 3PZ 0.00000 0.00000 0.00000 0.37107 10 4XX -0.00223 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00223 0.00000 0.00000 0.00000 -0.00004 12 4ZZ -0.02318 0.00000 0.00000 0.00000 0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00987 0.00000 0.05956 0.01363 -0.00037 17 2S -0.03719 0.00000 0.06974 0.02219 -0.00157 18 3PX 0.00000 0.00062 0.00000 0.00000 0.00000 19 3PY 0.00163 0.00000 0.00096 0.00050 -0.00002 20 3PZ 0.00072 0.00000 0.00032 0.00113 0.00000 21 3 H 1S 0.00987 0.04467 0.01489 0.01363 0.00058 22 2S -0.03719 0.05230 0.01743 0.02219 0.00106 23 3PX 0.00122 0.00028 0.00060 0.00037 0.00003 24 3PY 0.00041 0.00060 0.00011 0.00012 -0.00001 25 3PZ 0.00072 0.00024 0.00008 0.00113 0.00000 26 4 H 1S 0.00987 0.04467 0.01489 0.01363 0.00058 27 2S -0.03719 0.05230 0.01743 0.02219 0.00106 28 3PX 0.00122 0.00028 0.00060 0.00037 0.00003 29 3PY 0.00041 0.00060 0.00011 0.00012 -0.00001 30 3PZ 0.00072 0.00024 0.00008 0.00113 0.00000 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00009 0.00233 13 4XY 0.00000 0.00000 0.00033 14 4XZ 0.00000 0.00000 0.00000 0.00106 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 16 2 H 1S 0.00150 0.00025 0.00000 0.00000 0.00155 17 2S 0.00217 0.00215 0.00000 0.00000 0.00060 18 3PX 0.00000 0.00000 -0.00003 0.00002 0.00000 19 3PY 0.00007 -0.00001 0.00000 0.00000 0.00012 20 3PZ 0.00001 0.00002 0.00000 0.00000 -0.00001 21 3 H 1S -0.00036 0.00025 0.00091 0.00116 0.00039 22 2S -0.00081 0.00215 0.00035 0.00045 0.00015 23 3PX -0.00003 -0.00001 0.00004 0.00005 0.00005 24 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 25 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000 26 4 H 1S -0.00036 0.00025 0.00091 0.00116 0.00039 27 2S -0.00081 0.00215 0.00035 0.00045 0.00015 28 3PX -0.00003 -0.00001 0.00004 0.00005 0.00005 29 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 30 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000 16 17 18 19 20 16 2 H 1S 0.17232 17 2S 0.11169 0.18092 18 3PX 0.00000 0.00000 0.00012 19 3PY 0.00000 0.00000 0.00000 0.00071 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 21 3 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 22 2S -0.00310 -0.00853 0.00011 -0.00008 0.00000 23 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 27 2S -0.00310 -0.00853 0.00011 -0.00008 0.00000 28 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.17232 22 2S 0.11169 0.18092 23 3PX 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00000 0.00000 0.00027 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 26 4 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 27 2S -0.00310 -0.00853 0.00002 0.00000 0.00000 28 3PX 0.00001 0.00002 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.17232 27 2S 0.11169 0.18092 28 3PX 0.00000 0.00000 0.00056 29 3PY 0.00000 0.00000 0.00000 0.00027 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 N 1S 1.99252 2 2S 0.84067 3 2PX 0.63141 4 2PY 0.63141 5 2PZ 0.90305 6 3S 1.01917 7 3PX 0.43846 8 3PY 0.43846 9 3PZ 0.72987 10 4XX -0.00315 11 4YY -0.00315 12 4ZZ -0.02757 13 4XY 0.00295 14 4XZ 0.00448 15 4YZ 0.00448 16 2 H 1S 0.41286 17 2S 0.37320 18 3PX 0.00130 19 3PY 0.00805 20 3PZ 0.00356 21 3 H 1S 0.41286 22 2S 0.37320 23 3PX 0.00636 24 3PY 0.00299 25 3PZ 0.00356 26 4 H 1S 0.41286 27 2S 0.37320 28 3PX 0.00636 29 3PY 0.00299 30 3PZ 0.00356 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.850794 0.250760 0.250760 0.250760 2 H 0.250760 0.577813 -0.014799 -0.014799 3 H 0.250760 -0.014799 0.577813 -0.014799 4 H 0.250760 -0.014799 -0.014799 0.577813 Mulliken charges: 1 1 N -0.603074 2 H 0.201025 3 H 0.201025 4 H 0.201025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.5974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5008 Tot= 1.5008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0801 YY= -6.0801 ZZ= -9.4890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1363 YY= 1.1363 ZZ= -2.2726 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7433 ZZZ= -0.6886 XYY= 0.0000 XXY= -1.7433 XXZ= -0.8503 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.3995 YYYY= -14.3995 ZZZZ= -11.3160 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6554 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7998 XXZZ= -4.6054 YYZZ= -4.6054 XXYZ= 0.6554 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.296063662329D+00 E-N=-1.498729313582D+02 KE= 5.521577220835D+01 Symmetry A' KE= 5.300907535061D+01 Symmetry A" KE= 2.206696857739D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.373400 21.973918 2 (A1)--O -0.754874 1.844370 3 (E)--O -0.389831 1.103348 4 (E)--O -0.389831 1.103348 5 (A1)--O -0.244425 1.582901 6 (A1)--V -0.012856 1.227495 7 (E)--V 0.072815 1.307561 8 (E)--V 0.072815 1.307561 9 (A1)--V 0.669741 2.332543 10 (A1)--V 0.734000 2.340885 11 (E)--V 0.735530 1.853598 12 (E)--V 0.735530 1.853598 13 (E)--V 0.787454 2.631462 14 (E)--V 0.787454 2.631462 15 (A1)--V 1.038153 2.035396 16 (E)--V 1.501497 2.439321 17 (E)--V 1.501497 2.439321 18 (A1)--V 1.709999 2.770309 19 (E)--V 1.800993 2.936298 20 (E)--V 1.800993 2.936298 21 (A2)--V 1.998554 2.762356 22 (E)--V 2.170663 2.964441 23 (E)--V 2.170663 2.964441 24 (A1)--V 2.359233 3.183245 25 (E)--V 2.462935 3.372199 26 (E)--V 2.462935 3.372199 27 (A1)--V 2.725781 4.284831 28 (E)--V 3.130125 4.244114 29 (E)--V 3.130125 4.244114 30 (A1)--V 3.690040 8.808469 Total kinetic energy from orbitals= 5.521577220835D+01 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 0.055465705 -0.000000669 0.000000000 2 1 -0.018487345 0.101463474 0.000000012 3 1 -0.018489180 -0.050731393 -0.087869759 4 1 -0.018489180 -0.050731413 0.087869747 ------------------------------------------------------------------- Cartesian Forces: Max 0.101463474 RMS 0.053995602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101823328 RMS 0.068634211 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=-1.13802207D-01 EMin= 5.08230647D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.12662007 RMS(Int)= 0.00366032 Iteration 2 RMS(Cart)= 0.00245099 RMS(Int)= 0.00187686 Iteration 3 RMS(Cart)= 0.00001923 RMS(Int)= 0.00187678 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00187678 ClnCor: largest displacement from symmetrization is 1.33D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 R2 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 R3 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 A1 1.91063 -0.00310 0.00000 -0.02536 -0.04202 1.86861 A2 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86861 A3 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86861 D1 -2.09440 0.03035 0.00000 0.09107 0.09534 -1.99906 Item Value Threshold Converged? Maximum Force 0.101823 0.000450 NO RMS Force 0.068634 0.000300 NO Maximum Displacement 0.187375 0.001800 NO RMS Displacement 0.123109 0.001200 NO Predicted change in Energy=-4.704240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.331588 0.101351 0.000000 2 1 0 3.781758 -1.025151 0.000000 3 1 0 3.781778 0.664594 0.975575 4 1 0 3.781778 0.664595 -0.975575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.213120 0.000000 3 H 1.213120 1.951150 0.000000 4 H 1.213120 1.951150 1.951150 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 0.135055 2 1 0 0.000000 1.126497 -0.315129 3 1 0 -0.975575 -0.563249 -0.315129 4 1 0 0.975575 -0.563249 -0.315129 --------------------------------------------------------------------- Rotational constants (GHZ): 208.6331513 208.6331513 131.7196787 Standard basis: 6-31G(d,p) (6D, 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 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.9740826429 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= 30 RedAO= T EigKep= 4.19D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\fgk17\docs\labs\modeling 2\Ferdie_Krammer_nh3_2.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) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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) = -56.4957052465 A.U. after 10 cycles NFock= 10 Conv=0.49D-09 -V/T= 2.0199 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 0.067026670 -0.000000808 0.000000000 2 1 -0.022341167 0.087652754 0.000000010 3 1 -0.022342752 -0.043825964 -0.075909284 4 1 -0.022342752 -0.043825982 0.075909273 ------------------------------------------------------------------- Cartesian Forces: Max 0.087652754 RMS 0.049192626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089684729 RMS 0.059769151 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= -5.17D-02 DEPred=-4.70D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2588D-01 Trust test= 1.10D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14691 R2 -0.03909 0.14691 R3 -0.03909 -0.03909 0.14691 A1 -0.01310 -0.01310 -0.01310 0.15716 A2 -0.00367 -0.00367 -0.00367 -0.00293 0.16153 A3 -0.00367 -0.00367 -0.00367 -0.00293 0.00153 D1 -0.01796 -0.01796 -0.01796 0.00027 -0.00860 A3 D1 A3 0.16153 D1 -0.00860 0.01960 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)= 0.16958178 RMS(Int)= 0.09033107 Iteration 2 RMS(Cart)= 0.07887253 RMS(Int)= 0.00880174 Iteration 3 RMS(Cart)= 0.00071856 RMS(Int)= 0.00876812 Iteration 4 RMS(Cart)= 0.00001485 RMS(Int)= 0.00876811 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00876811 ClnCor: largest displacement from symmetrization is 6.96D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236 R2 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236 R3 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236 A1 1.86861 -0.00322 -0.08404 0.00000 -0.09325 1.77536 A2 1.86861 -0.01594 -0.08404 0.00000 -0.09325 1.77536 A3 1.86861 -0.01594 -0.08404 0.00000 -0.09325 1.77536 D1 -1.99906 0.01892 0.19067 0.00000 0.17049 -1.82857 Item Value Threshold Converged? Maximum Force 0.089685 0.000450 NO RMS Force 0.059769 0.000300 NO Maximum Displacement 0.371286 0.001800 NO RMS Displacement 0.243173 0.001200 NO Predicted change in Energy=-8.032934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.322994 0.101352 0.000000 2 1 0 3.784949 -0.828675 0.000000 3 1 0 3.784966 0.566356 0.805422 4 1 0 3.784966 0.566357 -0.805422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.038437 0.000000 3 H 1.038437 1.610844 0.000000 4 H 1.038437 1.610844 1.610844 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 0.138590 2 1 0 0.000000 0.930021 -0.323376 3 1 0 -0.805422 -0.465010 -0.323376 4 1 0 0.805422 -0.465010 -0.323376 --------------------------------------------------------------------- Rotational constants (GHZ): 274.9270459 274.9270459 193.2525963 Standard basis: 6-31G(d,p) (6D, 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 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.6869185003 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= 30 RedAO= T EigKep= 2.85D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\fgk17\docs\labs\modeling 2\Ferdie_Krammer_nh3_2.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) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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) = -56.5564054156 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0102 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 0.026353648 -0.000000318 0.000000000 2 1 -0.008784445 0.008693485 0.000000001 3 1 -0.008784602 -0.004346583 -0.007528688 4 1 -0.008784602 -0.004346585 0.007528687 ------------------------------------------------------------------- Cartesian Forces: Max 0.026353648 RMS 0.009801123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011693716 RMS 0.008347431 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 0.19897 R2 0.01297 0.19897 R3 0.01297 0.01297 0.19897 A1 -0.00954 -0.00954 -0.00954 0.15740 A2 0.00543 0.00543 0.00543 -0.00220 0.16131 A3 0.00543 0.00543 0.00543 -0.00220 0.00131 D1 -0.02126 -0.02126 -0.02126 -0.00023 -0.00472 A3 D1 A3 0.16131 D1 -0.00472 0.00882 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07368 0.15904 0.16000 0.18600 0.18600 Eigenvalues --- 0.23260 RFO step: Lambda=-2.09828996D-03 EMin= 7.36808174D-02 Quartic linear search produced a step of 0.06723. Iteration 1 RMS(Cart)= 0.03212763 RMS(Int)= 0.00280174 Iteration 2 RMS(Cart)= 0.00191014 RMS(Int)= 0.00196543 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00196542 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00196542 ClnCor: largest displacement from symmetrization is 2.81D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785 R2 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785 R3 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785 A1 1.77536 0.00164 -0.00627 0.06634 0.05339 1.82875 A2 1.77536 0.00521 -0.00627 0.05882 0.05339 1.82875 A3 1.77536 0.00521 -0.00627 0.05882 0.05339 1.82875 D1 -1.82857 -0.00454 0.01146 -0.10175 -0.09178 -1.92034 Item Value Threshold Converged? Maximum Force 0.011694 0.000450 NO RMS Force 0.008347 0.000300 NO Maximum Displacement 0.073349 0.001800 NO RMS Displacement 0.032168 0.001200 NO Predicted change in Energy=-1.463139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.361809 0.101351 0.000000 2 1 0 3.771868 -0.827000 0.000000 3 1 0 3.771885 0.565519 0.803972 4 1 0 3.771885 0.565519 -0.803972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014882 0.000000 3 H 1.014882 1.607943 0.000000 4 H 1.014882 1.607943 1.607943 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 0.123021 2 1 0 0.000000 0.928347 -0.287049 3 1 0 -0.803972 -0.464173 -0.287049 4 1 0 0.803972 -0.464173 -0.287049 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6550389 293.6550389 193.9503366 Standard basis: 6-31G(d,p) (6D, 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 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9370738735 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= 30 RedAO= T EigKep= 2.79D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\fgk17\docs\labs\modeling 2\Ferdie_Krammer_nh3_2.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) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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) = -56.5576748954 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0087 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 -0.000472378 0.000000006 0.000000000 2 1 0.000157411 -0.003971424 0.000000000 3 1 0.000157483 0.001985709 0.003439353 4 1 0.000157483 0.001985709 -0.003439352 ------------------------------------------------------------------- Cartesian Forces: Max 0.003971424 RMS 0.001991944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003696416 RMS 0.002690399 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= -1.27D-03 DEPred=-1.46D-03 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5418D-01 Trust test= 8.68D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25795 R2 0.07195 0.25795 R3 0.07195 0.07195 0.25795 A1 0.01638 0.01638 0.01638 0.11925 A2 0.01456 0.01456 0.01456 -0.03449 0.13612 A3 0.01456 0.01456 0.01456 -0.03449 -0.02388 D1 -0.00074 -0.00074 -0.00074 -0.00760 -0.01355 A3 D1 A3 0.13612 D1 -0.01355 0.01054 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04971 0.15175 0.16000 0.18600 0.18600 Eigenvalues --- 0.40535 RFO step: Lambda=-2.01840895D-04 EMin= 4.97140087D-02 Quartic linear search produced a step of -0.04078. Iteration 1 RMS(Cart)= 0.01411750 RMS(Int)= 0.00020482 Iteration 2 RMS(Cart)= 0.00013493 RMS(Int)= 0.00012881 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012881 ClnCor: largest displacement from symmetrization is 2.71D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496 R2 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496 R3 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496 A1 1.82875 0.00044 -0.00218 0.01902 0.01691 1.84567 A2 1.82875 0.00176 -0.00218 0.01938 0.01691 1.84567 A3 1.82875 0.00176 -0.00218 0.01938 0.01691 1.84567 D1 -1.92034 -0.00182 0.00374 -0.03555 -0.03219 -1.95253 Item Value Threshold Converged? Maximum Force 0.003696 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.017914 0.001800 NO RMS Displacement 0.014021 0.001200 NO Predicted change in Energy=-1.031000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.371137 0.101351 0.000000 2 1 0 3.768771 -0.836480 0.000000 3 1 0 3.768788 0.570259 0.812181 4 1 0 3.768788 0.570259 -0.812181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018646 0.000000 3 H 1.018646 1.624362 0.000000 4 H 1.018646 1.624362 1.624362 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 0.119294 2 1 0 0.000000 0.937826 -0.278352 3 1 0 -0.812181 -0.468913 -0.278352 4 1 0 0.812181 -0.468913 -0.278352 --------------------------------------------------------------------- Rotational constants (GHZ): 293.3502218 293.3502218 190.0492709 Standard basis: 6-31G(d,p) (6D, 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 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8866318866 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= 30 RedAO= T EigKep= 2.84D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\fgk17\docs\labs\modeling 2\Ferdie_Krammer_nh3_2.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) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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) = -56.5577676227 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0092 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 0.000523085 -0.000000006 0.000000000 2 1 -0.000174355 0.000547120 0.000000000 3 1 -0.000174365 -0.000273557 -0.000473818 4 1 -0.000174365 -0.000273557 0.000473818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547120 RMS 0.000324402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571775 RMS 0.000376737 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= -9.27D-05 DEPred=-1.03D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 8.4853D-01 1.3570D-01 Trust test= 8.99D-01 RLast= 4.52D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27302 R2 0.08702 0.27302 R3 0.08702 0.08702 0.27302 A1 0.00470 0.00470 0.00470 0.10878 A2 0.01467 0.01467 0.01467 -0.04737 0.12889 A3 0.01467 0.01467 0.01467 -0.04737 -0.03111 D1 -0.01592 -0.01592 -0.01592 -0.00377 -0.02037 A3 D1 A3 0.12889 D1 -0.02037 0.02459 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04679 0.15390 0.16000 0.18600 0.18600 Eigenvalues --- 0.45288 RFO step: Lambda=-8.71301311D-07 EMin= 4.67883871D-02 Quartic linear search produced a step of -0.07787. Iteration 1 RMS(Cart)= 0.00082516 RMS(Int)= 0.00001551 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001551 ClnCor: largest displacement from symmetrization is 6.42D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370 R2 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370 R3 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370 A1 1.84567 -0.00001 -0.00132 0.00116 -0.00013 1.84553 A2 1.84567 -0.00006 -0.00132 0.00117 -0.00013 1.84553 A3 1.84567 -0.00006 -0.00132 0.00117 -0.00013 1.84553 D1 -1.95253 0.00007 0.00251 -0.00228 0.00026 -1.95227 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.001250 0.001800 YES RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-1.096912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.371248 0.101351 0.000000 2 1 0 3.768734 -0.835818 0.000000 3 1 0 3.768751 0.569928 0.811608 4 1 0 3.768751 0.569928 -0.811608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 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 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7202192 293.7202192 190.3177498 Standard basis: 6-31G(d,p) (6D, 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 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944738742 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= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\fgk17\docs\labs\modeling 2\Ferdie_Krammer_nh3_2.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) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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) = -56.5577687299 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0091 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 0.000014101 0.000000000 0.000000000 2 1 -0.000004700 0.000002423 0.000000000 3 1 -0.000004700 -0.000001212 -0.000002099 4 1 -0.000004700 -0.000001212 0.000002099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014101 RMS 0.000004854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004359 RMS 0.000003803 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= -1.11D-06 DEPred=-1.10D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-03 DXNew= 8.4853D-01 6.6358D-03 Trust test= 1.01D+00 RLast= 2.21D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27181 R2 0.08581 0.27181 R3 0.08581 0.08581 0.27181 A1 0.00319 0.00319 0.00319 0.10926 A2 0.01440 0.01440 0.01440 -0.04635 0.12939 A3 0.01440 0.01440 0.01440 -0.04635 -0.03061 D1 -0.01615 -0.01615 -0.01615 -0.00443 -0.01963 A3 D1 A3 0.12939 D1 -0.01963 0.02267 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04655 0.15351 0.16000 0.18600 0.18600 Eigenvalues --- 0.44919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00597 -0.00597 Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.01D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 R2 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 R3 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 A1 1.84553 0.00000 0.00000 0.00006 0.00005 1.84559 A2 1.84553 0.00000 0.00000 0.00005 0.00005 1.84559 A3 1.84553 0.00000 0.00000 0.00005 0.00005 1.84559 D1 -1.95227 0.00000 0.00000 -0.00011 -0.00011 -1.95238 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-5.785193D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.371248 0.101351 0.000000 2 1 0 3.768734 -0.835818 0.000000 3 1 0 3.768751 0.569928 0.811608 4 1 0 3.768751 0.569928 -0.811608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 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 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7202192 293.7202192 190.3177498 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 N 1S 0.01704 0.00258 -0.20003 0.97696 0.19169 2 2S 0.15897 0.01614 0.14152 -0.11047 0.37700 3 2PX -0.04613 0.47651 0.00554 0.00121 -0.00267 4 2PY 0.43849 0.04112 0.01829 0.03211 -0.18412 5 2PZ -0.04588 -0.01133 0.55139 0.09886 -0.03977 6 3S 0.15331 0.01339 0.33438 -0.11721 0.38090 7 3PX -0.02220 0.22934 0.00267 0.00058 -0.00129 8 3PY 0.21104 0.01979 0.00880 0.01546 -0.08861 9 3PZ -0.02220 -0.00754 0.44961 0.06683 0.00177 10 4XX -0.01452 -0.00146 0.00359 -0.00476 -0.00475 11 4YY 0.00706 0.00056 0.00449 -0.00318 -0.01381 12 4ZZ -0.00447 -0.00008 -0.03580 -0.00730 -0.01550 13 4XY 0.00131 -0.01354 -0.00016 -0.00003 0.00008 14 4XZ 0.00287 -0.02968 -0.00035 -0.00008 0.00017 15 4YZ -0.02732 -0.00256 -0.00114 -0.00200 0.01147 16 2 H 1S 0.31489 0.03134 -0.05938 -0.04435 0.00889 17 2S 0.20035 0.01973 -0.06185 -0.00149 -0.07036 18 3PX -0.00126 0.01304 0.00015 0.00003 -0.00007 19 3PY -0.01344 -0.00144 0.00450 0.00723 -0.01221 20 3PZ 0.00813 0.00062 0.01557 0.00006 0.00318 21 3 H 1S -0.04952 -0.24847 -0.07840 -0.07338 0.17317 22 2S -0.07034 -0.18812 -0.07598 -0.02305 0.05166 23 3PX -0.00179 -0.00205 -0.00449 -0.00726 0.01631 24 3PY 0.01170 -0.00759 -0.00218 -0.00333 0.00442 25 3PZ -0.00074 -0.00619 0.01511 -0.00065 0.00717 26 4 H 1S -0.09666 0.23837 -0.07274 -0.07215 0.17044 27 2S -0.10535 0.17351 -0.07177 -0.02214 0.04963 28 3PX 0.00218 -0.00199 0.00444 0.00725 -0.01628 29 3PY 0.01002 0.00981 -0.00198 -0.00329 0.00432 30 3PZ -0.00189 0.00566 0.01524 -0.00062 0.00711 6 7 8 9 10 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.00231 -0.05346 -0.03537 0.02300 0.10114 2 2S -0.00368 0.17211 0.11724 -0.02399 -0.40633 3 2PX 0.92492 0.25737 0.15644 -0.11469 0.44599 4 2PY -0.14416 -0.09197 -0.41285 0.08650 -0.09552 5 2PZ -0.00210 0.05018 -0.06616 -0.34159 0.26734 6 3S 0.03625 0.27846 0.15629 -0.30711 -0.56388 7 3PX 0.16169 -0.11061 -0.63788 0.16210 -0.41040 8 3PY 0.15828 0.00129 0.68538 -0.01360 0.45194 9 3PZ -0.00684 -0.04597 0.02973 0.13795 0.15413 10 4XX -0.00080 -0.14750 -0.20674 0.08608 0.08687 11 4YY 0.01412 -0.17575 0.08106 0.17193 0.02399 12 4ZZ -0.03036 -0.13659 -0.25493 0.14104 0.20444 13 4XY -0.66070 0.60717 -0.02476 0.08353 0.13442 14 4XZ -0.80434 -0.08353 0.00777 -0.04176 0.25147 15 4YZ 0.02430 -0.00057 0.16193 0.35826 -0.14061 16 2 H 1S -0.01221 0.09103 -0.27020 -0.13392 -0.03080 17 2S -0.05341 0.00518 -0.20101 0.02823 0.12154 18 3PX -0.11721 0.39103 0.33093 -0.00048 -0.19369 19 3PY -0.05828 0.03611 -0.23331 0.09214 -0.28920 20 3PZ 0.00548 -0.12695 0.04677 0.69319 0.16251 21 3 H 1S 1.08993 -0.00304 -0.36449 0.07023 0.28761 22 2S -0.44988 -0.07699 0.33558 -0.08809 0.12220 23 3PX 0.50833 0.17468 0.13992 0.06745 0.11665 24 3PY 0.43873 0.01556 -0.05480 0.06486 0.16353 25 3PZ 0.11429 0.21021 -0.23481 0.13532 0.26197 26 4 H 1S -1.09541 -0.04331 0.42770 -0.03988 0.81212 27 2S 0.48240 -0.13154 0.08400 0.00115 -0.06837 28 3PX 0.57480 -0.01296 0.66090 -0.08763 -0.22481 29 3PY -0.44024 -0.02904 0.11929 0.03584 -0.34924 30 3PZ -0.11982 -0.18293 0.19355 0.01236 -0.37444 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.00096 -0.35668 -0.04420 0.10207 -0.13710 2 2S 0.30828 1.09869 0.24239 -0.41937 0.20054 3 2PX 0.04277 -0.18694 0.37705 -0.15111 0.05581 4 2PY 0.20874 -0.15075 0.78140 -0.05597 0.29796 5 2PZ 0.80057 0.27491 -0.14000 0.04107 -0.04598 6 3S -0.26988 1.73174 -0.17908 -0.26902 1.27772 7 3PX -0.02830 0.14422 -0.42865 0.10358 0.03861 8 3PY -0.18261 0.01350 -0.97526 0.24767 -1.06991 9 3PZ -0.94139 0.03753 0.41131 0.17782 -0.35651 10 4XX 0.12492 -1.36811 -0.24255 0.21955 -0.39367 11 4YY 0.13558 -1.54287 -0.14029 0.21675 -0.46924 12 4ZZ -0.00820 -1.07638 -0.49679 0.28156 -0.10887 13 4XY -0.04537 -0.03772 -0.25723 -0.30604 -0.04876 14 4XZ -0.01897 -0.10776 0.07983 0.39555 0.25555 15 4YZ 0.18998 0.03558 0.22898 -0.05465 -0.26229 16 2 H 1S 0.16951 0.62130 0.21646 0.40980 -0.63979 17 2S -0.30129 -0.32778 0.59905 -0.58556 1.15565 18 3PX 0.04158 -0.02082 0.16059 0.69518 0.18841 19 3PY 0.26689 -0.45029 0.24221 0.03962 0.03308 20 3PZ 0.17756 0.19556 -0.26565 -0.04152 0.39976 21 3 H 1S -0.00900 0.69651 0.02260 0.27682 -0.06865 22 2S 0.01122 -0.58515 0.00019 0.04566 -0.77893 23 3PX -0.04965 0.11827 0.40318 0.06489 -0.22386 24 3PY 0.02708 0.18731 0.23294 0.30429 0.07049 25 3PZ -0.01768 0.07295 0.27287 -0.16603 -0.15058 26 4 H 1S -0.05329 0.62264 0.26154 0.12685 -0.19042 27 2S 0.01567 -0.51429 -0.11043 0.12981 -0.72495 28 3PX 0.18109 -0.30171 0.09024 -0.15098 0.27319 29 3PY 0.08295 0.19993 0.08996 -0.06939 -0.12448 30 3PZ -0.04235 0.14434 0.04009 0.03135 -0.18299 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.13915 -0.06369 -0.14588 0.01043 -0.08644 2 2S -0.00975 0.39463 -0.75511 0.31113 -1.05953 3 2PX -0.20457 0.04933 -0.06710 -0.13895 0.05482 4 2PY 0.28287 0.31005 0.06769 0.24234 0.22032 5 2PZ -0.06185 -0.05356 -0.02290 0.25389 0.34193 6 3S -1.47305 -0.28232 3.95795 -1.28761 2.59757 7 3PX 0.17469 -0.13526 -0.08812 0.12650 -0.04720 8 3PY 0.12025 1.39498 0.24983 0.51652 0.10417 9 3PZ 0.57706 0.13473 -0.93906 -0.14063 -0.60043 10 4XX -0.25455 -0.50794 0.01249 -0.27070 -1.20446 11 4YY 1.00461 -0.25771 -0.15059 0.44609 -0.08950 12 4ZZ 0.24126 0.02789 -0.63040 -0.06824 -0.02446 13 4XY 0.00511 -0.15335 -0.20893 -0.11322 0.02912 14 4XZ -0.28276 -0.13226 -0.21852 0.04855 -0.07964 15 4YZ -0.11850 -0.78911 0.02180 -0.31465 -0.02753 16 2 H 1S -0.54300 -0.47925 -0.58879 -0.89706 -0.11498 17 2S 0.76092 -1.10295 -0.84626 0.64709 -0.88554 18 3PX 0.02227 0.12268 0.20166 0.20341 -0.04001 19 3PY 0.47489 0.80279 0.35611 -0.08917 -0.06284 20 3PZ -0.40232 0.08487 -0.17370 -0.17621 0.07773 21 3 H 1S 0.67075 0.12070 -0.22029 0.35076 0.01691 22 2S 0.05190 0.96710 -1.13005 0.25255 -0.23151 23 3PX -0.12926 0.52582 -0.11657 0.21294 0.15062 24 3PY 0.24962 -0.05518 -0.34603 0.09297 0.49758 25 3PZ -0.30570 0.09504 -0.03208 0.44585 0.44288 26 4 H 1S 0.47878 0.19257 -0.13632 0.22243 0.04129 27 2S 0.15088 0.95764 -1.14219 0.30867 -0.25474 28 3PX -0.12446 -0.41658 0.02242 -0.43037 -0.16980 29 3PY 0.34533 -0.10493 -0.42219 0.01017 0.49512 30 3PZ -0.22860 0.01587 -0.08050 0.49421 0.35977 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.00506 -0.10529 -0.07584 0.00824 0.09557 2 2S -0.13138 0.07277 -0.26785 -0.17655 -0.63047 3 2PX -0.00201 0.10033 -0.17526 0.06777 -0.11263 4 2PY -0.17566 0.27507 -0.19293 -0.45219 0.12144 5 2PZ 0.15280 -0.09633 0.25477 0.11737 -0.04792 6 3S -0.14249 1.48132 0.76489 0.16393 0.21363 7 3PX -0.16889 0.09681 0.35406 -0.14983 0.18751 8 3PY -0.53192 0.66553 0.24842 -0.20995 -0.05346 9 3PZ 0.08025 -0.22914 0.06367 -0.20904 -0.01068 10 4XX 0.52716 -0.30171 -0.16273 0.07838 0.54295 11 4YY -0.08418 0.53716 -0.58342 -0.28039 -0.12258 12 4ZZ -0.52555 -0.70078 -0.73523 0.19988 -0.04968 13 4XY -0.15421 0.24103 0.15978 0.02061 0.16118 14 4XZ -0.26535 0.37420 0.23887 0.15168 -0.11629 15 4YZ -0.13096 -0.52389 0.40743 0.03472 -0.33978 16 2 H 1S 0.15068 -0.63128 0.08910 0.12279 0.03680 17 2S 0.44765 -1.03061 0.09401 0.70603 0.00071 18 3PX 0.14801 -0.33939 -0.10334 -0.14275 -0.03100 19 3PY -0.40189 0.49900 -0.33392 0.31387 0.15016 20 3PZ 0.20798 -0.32227 0.01346 0.19019 0.26756 21 3 H 1S -0.43266 0.12567 0.00944 -0.19466 0.35922 22 2S 0.05569 -0.20766 0.29206 -0.34743 -0.11979 23 3PX 0.16536 0.24120 0.08174 0.18225 -0.25256 24 3PY 0.36218 0.13364 -0.08546 0.17568 -0.08217 25 3PZ -0.25739 -0.16726 -0.20773 0.06236 0.12847 26 4 H 1S -0.23785 0.09695 -0.31512 0.09594 0.10645 27 2S 0.01387 -0.22730 0.41331 -0.45356 -0.03357 28 3PX -0.20724 -0.05375 -0.34888 -0.01523 0.14626 29 3PY 0.24283 0.24232 -0.02324 0.15000 0.12734 30 3PZ -0.43110 -0.11937 -0.02238 0.22448 0.24745 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.08297 -0.01863 0.00221 -0.00969 0.00191 2 2S 0.51492 0.05861 -0.01858 0.07241 0.00703 3 2PX 0.02706 0.29967 0.07853 0.45124 -0.22837 4 2PY -0.30087 -0.23816 -0.06252 0.19097 0.14531 5 2PZ -0.31347 -0.01353 0.00405 -0.04017 0.01630 6 3S 0.31943 0.10523 -0.00110 -0.03107 -0.02780 7 3PX 0.06727 -0.18135 2.13966 -0.14855 0.63557 8 3PY 0.33397 -0.14110 0.05997 0.06470 -0.17502 9 3PZ -0.11415 0.01645 0.01207 0.00401 -0.01746 10 4XX -0.09266 -0.38635 -0.00005 0.21374 -0.04555 11 4YY 0.15539 0.31641 -0.01540 -0.23920 0.08690 12 4ZZ -0.31310 -0.35235 0.00888 0.18155 -0.05873 13 4XY 0.01110 -0.05220 -0.69632 0.15570 0.57984 14 4XZ 0.13236 0.04322 -0.39502 -0.04563 -0.45775 15 4YZ 0.24981 -0.23986 0.00872 0.17520 -0.07486 16 2 H 1S -0.10799 0.26834 -0.00468 -0.18401 0.04771 17 2S -0.45036 0.08799 0.01091 -0.09769 0.02150 18 3PX 0.00977 0.10735 -0.07169 -0.00537 -0.35849 19 3PY 0.29650 0.07737 -0.03375 -0.03108 0.07840 20 3PZ -0.16775 0.29662 0.00259 -0.06688 0.00463 21 3 H 1S -0.45747 0.05775 0.38003 0.02465 -0.23293 22 2S 0.30009 0.11796 1.87335 0.33136 0.61831 23 3PX -0.79276 -0.14605 0.43435 -0.18598 0.04324 24 3PY 0.34982 -0.22239 0.19622 0.08260 0.49890 25 3PZ 0.27768 -0.09523 0.39121 -0.29363 -0.35756 26 4 H 1S -0.38215 -0.03611 -0.34914 -0.02272 0.21212 27 2S 0.23038 -0.18110 -1.87061 -0.37347 -0.59976 28 3PX 0.21562 -0.17364 0.45673 -0.25529 -0.02776 29 3PY -0.12743 -0.02794 -0.18984 0.11712 -0.57513 30 3PZ -0.15142 0.11369 -0.40211 0.22915 0.39982 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63523 6 3S -0.21146 0.45692 0.00000 0.00000 0.30090 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51110 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10082 0.00000 0.27043 -0.10457 17 2S 0.00179 -0.00590 0.00000 0.20088 -0.08174 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10082 -0.23420 -0.13522 -0.10457 22 2S 0.00179 -0.00590 -0.17397 -0.10044 -0.08174 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10082 0.23420 -0.13522 -0.10457 27 2S 0.00179 -0.00590 0.17397 -0.10044 -0.08174 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27935 0.00000 0.00000 0.41434 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070 16 2 H 1S 0.07485 0.00000 0.13016 -0.07375 -0.00933 17 2S -0.03266 0.00000 0.09668 -0.06526 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07485 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03266 -0.08373 -0.04834 -0.06526 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07485 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03266 0.08373 -0.04834 -0.06526 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01533 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01685 17 2S 0.00425 0.00484 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00484 0.00494 0.01084 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00021 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00484 -0.00494 -0.01084 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13364 0.09862 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13364 0.09862 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13364 0.09862 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02721 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63523 6 3S -0.03634 0.35434 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26541 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02603 0.00000 0.08074 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41434 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.00000 0.06631 0.01594 -0.00134 17 2S -0.02294 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01594 0.00025 22 2S -0.02294 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01594 0.00025 27 2S -0.02294 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09862 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09862 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09862 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.75594 4 2PY 0.75594 5 2PZ 0.96718 6 3S 0.90997 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77846 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703119 0.337966 0.337966 0.337966 2 H 0.337966 0.487769 -0.032370 -0.032370 3 H 0.337966 -0.032370 0.487769 -0.032370 4 H 0.337966 -0.032370 -0.032370 0.487769 Mulliken charges: 1 1 N -0.717016 2 H 0.239005 3 H 0.239005 4 H 0.239005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1593 YY= -6.1593 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6142 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7164 YYYY= -9.7164 ZZZZ= -9.7134 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189447387420D+01 E-N=-1.556684623452D+02 KE= 5.604584445769D+01 Symmetry A' KE= 5.342561859912D+01 Symmetry A" KE= 2.620225858571D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305686 21.960790 2 (A1)--O -0.844665 1.812553 3 (E)--O -0.450293 1.310113 4 (E)--O -0.450293 1.310113 5 (A1)--O -0.253186 1.629354 6 (A1)--V 0.079849 1.024127 7 (E)--V 0.169224 1.055090 8 (E)--V 0.169224 1.055090 9 (E)--V 0.678505 1.653207 10 (E)--V 0.678505 1.653207 11 (A1)--V 0.714367 2.707911 12 (E)--V 0.875549 2.900595 13 (E)--V 0.875549 2.900595 14 (A1)--V 0.885551 2.592168 15 (A1)--V 1.133749 2.048008 16 (E)--V 1.418773 2.413196 17 (E)--V 1.418773 2.413196 18 (A1)--V 1.830452 2.869768 19 (A2)--V 2.093793 2.922651 20 (E)--V 2.242249 3.248057 21 (E)--V 2.242249 3.248057 22 (E)--V 2.346341 3.392861 23 (E)--V 2.346341 3.392861 24 (A1)--V 2.792638 3.726854 25 (E)--V 2.950648 3.924493 26 (E)--V 2.950648 3.924493 27 (A1)--V 3.198494 5.751668 28 (E)--V 3.428971 5.351881 29 (E)--V 3.428971 5.351881 30 (A1)--V 3.904586 8.821340 Total kinetic energy from orbitals= 5.604584445769D+01 1|1| IMPERIAL COLLEGE-CHWS-124|FOpt|RB3LYP|6-31G(d,p)|H3N1|FGK17|05-Ma r-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nob)||NH3||0,1|N,3.3712481681,0.1013509408,0.|H,3. 7687335694,-0.8358181844,-0.0000001108|H,3.7687505155,0.5699282199,0.8 116081757|H,3.7687505155,0.5699284117,-0.811608065||Version=EM64W-G09R evD.01|State=1-A1|HF=-56.5577687|RMSD=9.140e-009|RMSF=4.854e-006|Dipol e=0.7265184,-0.0000088,0.|Quadrupole=-1.2703987,0.6351994,0.6351994,0. 000023,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 3 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 10:35:37 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,22=-1,28=1,31=4/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\fgk17\docs\labs\modeling 2\Ferdie_Krammer_nh3_2.chk" --- NH3 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,3.3712481681,0.1013509408,0. H,0,3.7687335694,-0.8358181844,-0.0000001108 H,0,3.7687505155,0.5699282199,0.8116081757 H,0,3.7687505155,0.5699284117,-0.811608065 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7412 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7412 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7412 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8571 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.371248 0.101351 0.000000 2 1 0 3.768734 -0.835818 0.000000 3 1 0 3.768751 0.569928 0.811608 4 1 0 3.768751 0.569928 -0.811608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 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 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7202192 293.7202192 190.3177498 Standard basis: 6-31G(d,p) (6D, 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 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944738742 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= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\fgk17\docs\labs\modeling 2\Ferdie_Krammer_nh3_2.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) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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) = -56.5577687299 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.21D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.54D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.57 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) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 N 1S 0.27617 0.13002 0.96147 -0.05962 -0.10175 2 2S 0.13877 0.04953 -0.06458 0.02550 0.41637 3 2PX -0.16232 0.45019 -0.01430 0.00231 -0.00182 4 2PY 0.37824 0.13064 -0.13541 0.14607 -0.17155 5 2PZ -0.11236 -0.04079 0.06115 0.53255 0.12639 6 3S 0.10200 0.03516 -0.08017 0.20064 0.48579 7 3PX -0.07812 0.21667 -0.00688 0.00111 -0.00087 8 3PY 0.18204 0.06287 -0.06517 0.07030 -0.08257 9 3PZ -0.07708 -0.02811 0.04108 0.42413 0.13735 10 4XX -0.01518 -0.00555 -0.00180 0.00154 -0.00208 11 4YY 0.00343 0.00088 -0.00847 0.00873 -0.01052 12 4ZZ -0.00160 -0.00074 -0.00708 -0.03062 -0.02457 13 4XY 0.00461 -0.01279 0.00041 -0.00007 0.00005 14 4XZ 0.01011 -0.02804 0.00089 -0.00014 0.00011 15 4YZ -0.02356 -0.00814 0.00843 -0.00910 0.01069 16 2 H 1S 0.28441 0.09875 -0.12166 -0.01583 -0.00336 17 2S 0.18207 0.06313 -0.06930 -0.00519 -0.08570 18 3PX -0.00444 0.01232 -0.00039 0.00006 -0.00005 19 3PY -0.01262 -0.00440 0.00720 0.00693 -0.01121 20 3PZ 0.00520 0.00176 -0.00236 0.01477 0.00807 21 3 H 1S 0.03267 -0.24681 0.00545 -0.14626 0.14935 22 2S -0.00493 -0.19356 0.02513 -0.10207 0.02774 23 3PX -0.00013 -0.00216 -0.00197 -0.01055 0.01504 24 3PY 0.01285 -0.00478 -0.00462 -0.00213 0.00402 25 3PZ -0.00092 -0.00665 0.00073 0.01159 0.01178 26 4 H 1S -0.13317 0.21314 -0.00916 -0.14390 0.14750 27 2S -0.12812 0.14810 0.01427 -0.10032 0.02636 28 3PX 0.00150 -0.00167 0.00209 0.01053 -0.01503 29 3PY 0.00692 0.01165 -0.00514 -0.00205 0.00395 30 3PZ -0.00496 0.00454 0.00037 0.01165 0.01174 6 7 8 9 10 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.00633 0.03316 -0.03161 -0.11694 0.15229 2 2S -0.03586 -0.16470 0.10263 0.61983 -0.96815 3 2PX 0.29183 0.29433 0.83609 0.11927 0.20649 4 2PY 0.07410 0.21276 0.06899 0.32147 -0.39104 5 2PZ 0.01641 0.03368 0.04034 0.04336 -0.33878 6 3S -0.00295 -0.07054 0.19173 0.10342 -0.08141 7 3PX 1.96754 -1.00353 -0.92813 0.12980 -0.13525 8 3PY -0.04810 -0.12602 -0.07090 -0.15774 0.21729 9 3PZ -0.00738 -0.02086 -0.00153 0.05305 0.31713 10 4XX 0.01931 0.09325 -0.06779 -0.13290 0.45359 11 4YY -0.00321 0.06854 -0.18753 -0.46905 0.71952 12 4ZZ 0.01231 0.04320 -0.03314 -0.48163 0.07662 13 4XY -0.65652 -0.33157 -0.11358 0.39753 -0.00451 14 4XZ -0.49171 0.27442 0.25562 0.61316 0.21000 15 4YZ 0.01487 0.08237 -0.06399 -0.00122 0.13704 16 2 H 1S -0.02031 -0.05461 -0.06542 0.11819 -0.14649 17 2S 0.00872 -0.00864 0.11186 -0.11407 0.37605 18 3PX -0.18705 -0.04687 0.10809 -0.05970 0.07650 19 3PY -0.01858 -0.07401 -0.00705 0.07173 0.02764 20 3PZ -0.00251 0.09043 -0.23077 -0.04738 -0.15137 21 3 H 1S 0.32552 -0.28575 -0.08650 0.15427 -0.22671 22 2S 1.89945 -0.44274 -0.05318 0.00505 0.01518 23 3PX 0.49899 0.26112 -0.14946 0.25013 0.28088 24 3PY 0.38591 0.02237 -0.04141 -0.14564 -0.05749 25 3PZ 0.34829 0.26555 -0.05766 0.17184 0.24861 26 4 H 1S -0.30645 0.33595 0.12670 0.08565 -0.15701 27 2S -1.87030 0.58627 -0.09028 -0.04336 -0.06535 28 3PX 0.54808 0.42598 -0.11882 -0.07052 -0.04753 29 3PY -0.39846 -0.07414 0.04031 0.26254 -0.02323 30 3PZ -0.36356 -0.31237 0.00644 -0.16599 -0.02091 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.08220 -0.12632 -0.04050 -0.20553 0.16422 2 2S -0.12311 0.71612 0.55328 0.55695 -0.01510 3 2PX 0.04819 0.06650 0.02957 0.10562 -0.02303 4 2PY -0.32049 -0.15178 0.12640 -0.45682 0.20719 5 2PZ 0.81598 0.12497 -0.19748 0.23215 -0.17084 6 3S -0.74816 -0.06043 0.04860 1.22004 -1.40201 7 3PX -0.01342 -0.19554 -0.01725 -0.06826 -0.03510 8 3PY 0.40241 -0.24922 -0.20943 0.34857 0.14447 9 3PZ -0.81053 0.17235 -0.25781 -0.39296 -0.28830 10 4XX 0.18269 0.14432 -0.02925 -0.75714 1.38318 11 4YY 0.50806 -0.54098 0.04877 -0.82787 0.70810 12 4ZZ 0.34792 -0.68364 0.20191 -0.68981 0.34506 13 4XY 0.02566 -0.19908 -0.04641 0.06143 -0.07137 14 4XZ 0.16674 -0.34775 -0.04966 -0.17766 -0.01469 15 4YZ 0.13055 0.08605 0.41020 -0.01727 -0.52761 16 2 H 1S -0.18735 0.58643 0.30988 -0.10031 -0.67809 17 2S 0.05002 -0.01240 -0.32610 0.27381 0.21513 18 3PX 0.04917 -0.01437 -0.04615 -0.20133 0.10729 19 3PY -0.13280 -0.38675 0.73786 -0.18521 0.59698 20 3PZ 0.02720 -0.03109 -0.21909 0.23867 0.06441 21 3 H 1S -0.12559 -0.01822 -0.34457 0.37768 -0.34592 22 2S 0.17635 -0.20497 -0.02920 -0.48030 0.22019 23 3PX 0.12590 0.50938 -0.24719 -0.06872 -0.16481 24 3PY -0.11243 -0.10964 -0.23819 -0.04949 -0.18831 25 3PZ -0.05167 -0.14507 0.24294 0.42749 -0.01677 26 4 H 1S -0.10943 0.10365 -0.34358 0.38414 -0.29468 27 2S 0.13516 -0.25481 0.01301 -0.46781 0.20537 28 3PX -0.04750 -0.29501 0.18164 0.22680 0.11812 29 3PY -0.04500 0.00214 -0.35640 -0.02308 -0.27806 30 3PZ -0.09292 -0.26017 0.05843 0.33232 0.02080 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.20093 -0.15374 0.01326 0.07625 -0.00576 2 2S -1.06651 0.15605 -0.26250 -0.02531 0.31990 3 2PX -0.02438 0.01935 0.07370 -0.01060 -0.12939 4 2PY 0.17755 0.27428 0.41417 0.69611 0.40076 5 2PZ 0.35468 0.01483 -0.12215 0.17434 0.25645 6 3S 4.42833 1.34531 1.11045 -1.30400 -1.18412 7 3PX 0.03432 -0.05114 0.02085 -0.01651 -0.01085 8 3PY -0.43137 1.36829 -0.73255 0.81418 -1.25539 9 3PZ -1.13096 -0.24444 -0.27903 0.37120 0.23432 10 4XX -0.39837 -0.78287 -0.05649 -0.63537 -0.25365 11 4YY -1.03340 0.39520 0.83997 0.19236 -0.10769 12 4ZZ -0.52749 -0.87186 -0.03470 0.44900 -0.29486 13 4XY -0.07840 0.01425 0.22070 0.02218 -0.24033 14 4XZ 0.00137 -0.18738 -0.19819 -0.07692 0.06422 15 4YZ -0.13889 -0.25687 -0.17215 -0.70415 0.28657 16 2 H 1S 0.03782 -0.81538 -0.74761 -0.51429 0.08181 17 2S -0.82442 -1.44978 0.65411 -0.02981 1.65075 18 3PX 0.02340 -0.04218 -0.37991 -0.03704 0.39907 19 3PY 0.11628 0.55670 0.48136 0.45147 -0.01569 20 3PZ 0.42501 -0.44571 -0.25518 -0.10576 0.13682 21 3 H 1S -0.27178 -0.14154 0.16738 0.86056 0.10528 22 2S -1.01967 0.66450 -1.05806 0.43558 -0.03687 23 3PX 0.16554 0.19572 -0.21202 0.71775 0.04632 24 3PY -0.07749 0.24051 0.04131 -0.04226 0.46215 25 3PZ 0.18557 0.08986 -0.26410 0.30317 0.08588 26 4 H 1S -0.34854 -0.11531 0.12169 0.89593 0.16049 27 2S -0.98840 0.65188 -1.02863 0.44182 -0.06166 28 3PX -0.24101 -0.21939 0.23866 -0.72358 -0.19319 29 3PY 0.00397 0.29093 0.14482 -0.07219 0.42112 30 3PZ 0.09206 0.02096 -0.32601 0.32563 0.02756 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.05935 -0.08034 0.08679 -0.17775 -0.08021 2 2S -0.24632 -0.16996 -0.12271 0.73007 0.17896 3 2PX 0.05160 -0.16386 0.13680 0.06439 -0.02732 4 2PY 0.27414 0.15929 -0.27123 -0.12743 0.08534 5 2PZ 0.16624 0.04302 0.15430 -0.27847 0.08397 6 3S -0.43193 1.90228 -0.57293 0.58800 0.44643 7 3PX 0.01324 -0.01513 -0.10047 -0.07836 0.13358 8 3PY -0.44806 0.37025 0.48943 0.09232 -0.19363 9 3PZ -0.28512 -0.38582 0.15037 -0.13661 -0.06434 10 4XX -0.16951 -0.29958 -0.05152 -0.84985 -0.22179 11 4YY 0.45273 0.21613 0.23124 -0.11445 -0.11346 12 4ZZ 0.40263 -0.45330 0.25121 0.01453 -0.48230 13 4XY 0.05494 -0.27226 -0.06173 -0.22400 0.17414 14 4XZ -0.07600 0.27434 0.03802 0.20233 0.10055 15 4YZ 0.12969 0.05701 -0.32293 -0.43322 -0.03376 16 2 H 1S 0.21639 -0.15624 0.66208 -0.52399 0.05088 17 2S -0.17201 -0.91319 -0.85768 0.06960 0.06071 18 3PX -0.19302 0.60540 -0.01415 0.28200 -0.51710 19 3PY -0.25881 0.07398 0.48159 0.17629 -0.00704 20 3PZ -0.10153 -0.32473 0.15181 0.27014 -0.05890 21 3 H 1S -0.02069 0.30610 0.34913 -0.18499 -0.03414 22 2S -0.03356 -0.66306 0.24424 -0.19423 -0.14609 23 3PX -0.07001 -0.11886 0.14722 0.15849 0.13965 24 3PY 0.31498 -0.00384 0.45144 0.16187 0.40937 25 3PZ 0.59309 0.00974 -0.04799 0.14785 -0.39905 26 4 H 1S -0.08496 0.43166 0.35939 -0.16306 -0.03236 27 2S -0.01287 -0.73441 0.24447 -0.19114 -0.04496 28 3PX -0.03884 0.07973 -0.00536 0.04875 -0.14518 29 3PY 0.39910 -0.13247 0.35337 0.03235 -0.31518 30 3PZ 0.47784 0.12666 -0.11482 -0.02479 0.46002 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.01018 -0.00250 0.01337 -0.02153 -0.00732 2 2S -0.13103 -0.00913 0.04977 0.02477 -0.00501 3 2PX 0.09334 -0.19752 -0.01338 -0.50103 0.72281 4 2PY 0.01500 -0.06239 -0.05130 -0.10839 -0.00844 5 2PZ -0.10768 0.02300 -0.13447 0.07210 0.06226 6 3S 0.13543 0.06868 -0.26031 0.15738 0.05444 7 3PX -0.27191 0.38236 0.31716 0.07617 0.09858 8 3PY 0.26032 0.24938 0.30819 0.08349 -0.00838 9 3PZ -0.09581 0.02585 0.07362 0.02109 0.00468 10 4XX 0.20772 0.11508 0.07161 0.00792 0.04670 11 4YY -0.22304 -0.20670 0.12168 -0.18256 -0.10111 12 4ZZ 0.44466 0.23257 -0.00489 -0.05088 -0.04833 13 4XY 0.35113 -0.59612 -0.31525 0.63246 -0.20820 14 4XZ -0.15582 0.07781 0.19876 0.43898 -0.58146 15 4YZ 0.49055 0.02477 0.22435 -0.07159 0.00860 16 2 H 1S -0.25064 -0.21954 -0.10410 0.01197 0.02499 17 2S -0.13612 0.09229 -0.17653 0.02437 0.01945 18 3PX -0.00092 -0.11372 -0.26358 -0.12727 0.04634 19 3PY 0.01837 0.05820 -0.04487 -0.11732 -0.11035 20 3PZ 0.16792 -0.51866 0.46826 -0.17755 -0.06460 21 3 H 1S -0.25385 0.36654 0.40732 -0.65673 0.89742 22 2S -0.02867 -0.28810 -0.03691 0.24214 -0.58658 23 3PX 0.13401 0.09641 -0.31301 -0.50322 0.24056 24 3PY 0.27295 -0.00495 -0.10180 0.20687 0.56147 25 3PZ -0.13213 0.11937 0.15007 0.13806 0.25846 26 4 H 1S 0.24924 -0.34251 -0.16372 0.71873 -0.84414 27 2S -0.25913 0.13616 0.13144 -0.37035 0.51193 28 3PX 0.07644 0.01293 -0.38311 -0.61013 0.16609 29 3PY 0.01046 0.24876 0.02056 -0.14688 -0.54692 30 3PZ 0.28117 -0.10013 -0.20394 -0.24246 -0.33094 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63523 6 3S -0.21146 0.45692 0.00000 0.00000 0.30090 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51110 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10082 0.00000 0.27043 -0.10457 17 2S 0.00179 -0.00590 0.00000 0.20088 -0.08174 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10082 -0.23420 -0.13522 -0.10457 22 2S 0.00179 -0.00590 -0.17397 -0.10044 -0.08174 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10082 0.23420 -0.13522 -0.10457 27 2S 0.00179 -0.00590 0.17397 -0.10044 -0.08174 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27935 0.00000 0.00000 0.41434 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070 16 2 H 1S 0.07485 0.00000 0.13016 -0.07375 -0.00933 17 2S -0.03266 0.00000 0.09668 -0.06526 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07485 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03266 -0.08373 -0.04834 -0.06526 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07485 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03266 0.08373 -0.04834 -0.06526 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01533 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01685 17 2S 0.00425 0.00484 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00484 0.00494 0.01084 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00021 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00484 -0.00494 -0.01084 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13364 0.09862 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13364 0.09862 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13364 0.09862 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02721 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63523 6 3S -0.03634 0.35434 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26541 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02603 0.00000 0.08074 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41434 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.00000 0.06631 0.01594 -0.00134 17 2S -0.02294 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01594 0.00025 22 2S -0.02294 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01594 0.00025 27 2S -0.02294 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09862 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09862 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09862 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.75594 4 2PY 0.75594 5 2PZ 0.96718 6 3S 0.90997 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77846 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703119 0.337966 0.337966 0.337966 2 H 0.337966 0.487768 -0.032370 -0.032370 3 H 0.337966 -0.032370 0.487768 -0.032370 4 H 0.337966 -0.032370 -0.032370 0.487768 Mulliken charges: 1 1 N -0.717016 2 H 0.239005 3 H 0.239005 4 H 0.239005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391024 2 H 0.130341 3 H 0.130341 4 H 0.130341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1593 YY= -6.1593 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6142 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7164 YYYY= -9.7164 ZZZZ= -9.7134 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189447387420D+01 E-N=-1.556684623718D+02 KE= 5.604584446777D+01 Symmetry A' KE= 5.342561861130D+01 Symmetry A" KE= 2.620225856469D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305686 21.960790 2 (A1)--O -0.844665 1.812553 3 (E)--O -0.450293 1.310113 4 (E)--O -0.450293 1.310113 5 (A1)--O -0.253186 1.629354 6 (A1)--V 0.079849 1.024127 7 (E)--V 0.169224 1.055090 8 (E)--V 0.169224 1.055090 9 (E)--V 0.678505 1.653207 10 (E)--V 0.678505 1.653207 11 (A1)--V 0.714367 2.707911 12 (E)--V 0.875549 2.900595 13 (E)--V 0.875549 2.900595 14 (A1)--V 0.885551 2.592168 15 (A1)--V 1.133749 2.048008 16 (E)--V 1.418773 2.413196 17 (E)--V 1.418773 2.413196 18 (A1)--V 1.830452 2.869768 19 (A2)--V 2.093793 2.922651 20 (E)--V 2.242249 3.248057 21 (E)--V 2.242249 3.248057 22 (E)--V 2.346341 3.392861 23 (E)--V 2.346341 3.392861 24 (A1)--V 2.792638 3.726854 25 (E)--V 2.950648 3.924493 26 (E)--V 2.950648 3.924493 27 (A1)--V 3.198494 5.751668 28 (E)--V 3.428971 5.351881 29 (E)--V 3.428971 5.351881 30 (A1)--V 3.904586 8.821340 Total kinetic energy from orbitals= 5.604584446777D+01 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.068 Approx polarizability: 11.923 0.000 11.923 0.000 0.000 7.117 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 --- -0.0473 -0.0025 -0.0014 1.9225 7.7017 7.7020 Low frequencies --- 1089.5366 1693.9474 1693.9474 Diagonal vibrational polarizability: 0.1276755 0.1276760 3.2981628 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 -- 1089.5366 1693.9474 1693.9474 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8253 1.7996 1.7996 IR Inten -- 145.3814 13.5533 13.5533 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3461.2932 3589.8170 3589.8170 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2510 8.2634 8.2634 IR Inten -- 1.0608 0.2711 0.2711 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 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - 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 -- 6.14442 6.14442 9.48278 X -0.32403 0.94605 0.00000 Y 0.94605 0.32403 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09633 14.09633 9.13380 Rotational constants (GHZ): 293.72022 293.72022 190.31775 Zero-point vibrational energy 90427.9 (Joules/Mol) 21.61278 (Kcal/Mol) Vibrational temperatures: 1567.60 2437.21 2437.21 4980.02 5164.94 (Kelvin) 5164.94 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.016403 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.541366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285150D-07 -7.544926 -17.372835 Total V=0 0.198304D+09 8.297331 19.105311 Vib (Bot) 0.144629D-15 -15.839746 -36.472362 Vib (V=0) 0.100580D+01 0.002512 0.005784 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713960D+02 1.853674 4.268242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000014102 0.000000000 0.000000000 2 1 -0.000004700 0.000002423 0.000000000 3 1 -0.000004701 -0.000001211 -0.000002098 4 1 -0.000004701 -0.000001211 0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014102 RMS 0.000004854 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004360 RMS 0.000003804 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 0.44950 R2 -0.00256 0.44950 R3 -0.00256 -0.00256 0.44950 A1 0.00871 0.00871 -0.00722 0.05336 A2 0.02141 -0.00142 0.02398 -0.04150 0.14023 A3 -0.00142 0.02141 0.02398 -0.04150 -0.02109 D1 -0.01807 -0.01807 -0.01191 -0.02514 -0.00319 A3 D1 A3 0.14023 D1 -0.00319 0.03080 ITU= 0 Eigenvalues --- 0.04541 0.15060 0.15954 0.44969 0.45385 Eigenvalues --- 0.45404 Angle between quadratic step and forces= 37.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.30D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 R2 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 R3 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 A1 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 A2 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 A3 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 D1 -1.95227 0.00000 0.00000 -0.00011 -0.00011 -1.95238 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-5.986275D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-124|Freq|RB3LYP|6-31G(d,p)|H3N1|FGK17|05-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||NH3||0,1|N,3.3712481681,0.1013509408,0.|H,3.7687335694,-0. 8358181844,-0.0000001108|H,3.7687505155,0.5699282199,0.8116081757|H,3. 7687505155,0.5699284117,-0.811608065||Version=EM64W-G09RevD.01|State=1 -A1|HF=-56.5577687|RMSD=4.929e-010|RMSF=4.854e-006|ZeroPoint=0.0344422 |Thermal=0.037305|Dipole=0.7265184,-0.0000088,0.|DipoleDeriv=-0.555357 7,0.0000043,0.,0.0000039,-0.3088575,0.,0.,0.,-0.3088562,0.1851226,0.18 61529,0.,0.0937813,0.0445725,0.,0.,0.,0.1613294,0.1851175,-0.0930783,- 0.1612156,-0.0468924,0.1321426,-0.050554,-0.0812195,-0.0505551,0.07376 38,0.1851175,-0.0930783,0.1612156,-0.0468924,0.1321426,0.050554,0.0812 195,0.0505552,0.0737638|Polar=6.0681364,0.0000505,9.8264509,0.,0.,9.82 64558|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.22817151,0.00000480,0.63154 885,0.,0.,0.63154874,-0.07605361,0.17856879,0.00000002,0.07584273,0.11 894510,-0.36065265,-0.00000004,-0.14162104,0.39658371,0.00000001,-0.00 000004,-0.06038361,-0.00000002,0.00000004,0.05982673,-0.07605897,-0.08 928679,-0.15464964,0.00010544,0.01133795,0.01478504,0.07584786,-0.0594 7495,-0.13544811,-0.13001685,-0.01847388,-0.01796553,-0.03438031,0.070 81326,0.14401338,-0.10301403,-0.13001742,-0.28558266,-0.00242639,0.002 78051,0.00027844,0.12265254,0.14581707,0.31239194,-0.07605897,-0.08928 683,0.15464962,0.00010544,0.01133796,-0.01478504,0.00010569,0.00713560 ,-0.01721210,0.07584786,-0.05947498,-0.13544817,0.13001688,-0.01847388 ,-0.01796554,0.03438031,0.00713560,0.00940031,-0.01858010,0.07081329,0 .14401345,0.10301402,0.13001746,-0.28558260,0.00242639,-0.00278051,0.0 0027845,0.01721210,0.01858010,-0.02708766,-0.12265252,-0.14581711,0.31 239187||-0.00001410,0.,0.,0.00000470,-0.00000242,0.,0.00000470,0.00000 121,0.00000210,0.00000470,0.00000121,-0.00000210|||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 10:36:14 2018.