Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd2_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------- Hydrazine opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -4.85725 0.54176 0.70246 H -5.41134 -0.24495 0.97463 H -4.07948 0.22904 0.15723 N -4.39057 1.20172 1.84556 H -5.16834 1.51914 2.38807 H -3.83799 0.57213 2.3917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.4 estimate D2E/DX2 ! ! R4 R(4,5) 1.0 estimate D2E/DX2 ! ! R5 R(4,6) 1.0 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 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.33 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.67 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.67 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -60.33 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.857248 0.541759 0.702463 2 1 0 -5.411342 -0.244947 0.974628 3 1 0 -4.079476 0.229040 0.157232 4 7 0 -4.390574 1.201719 1.845558 5 1 0 -5.168341 1.519140 2.388073 6 1 0 -3.837992 0.572131 2.391702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 N 1.400000 1.973153 1.973153 0.000000 5 H 1.973153 2.273517 2.797613 1.000000 0.000000 6 H 1.973153 2.269613 2.273518 1.000000 1.632993 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.700000 -0.090571 2 1 0 0.469051 1.033333 0.727280 3 1 0 -0.942805 1.033334 -0.093286 4 7 0 0.000000 -0.700000 -0.090571 5 1 0 0.942805 -1.033334 -0.093286 6 1 0 -0.469051 -1.033333 0.727280 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0108262 26.1138082 24.9413729 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.3833783415 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.15D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 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 (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=1714690. 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) = -111.862179228 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32765 -14.32749 -0.95493 -0.74202 -0.51239 Alpha occ. eigenvalues -- -0.48633 -0.44530 -0.27023 -0.20679 Alpha virt. eigenvalues -- 0.07747 0.11768 0.15629 0.17866 0.25337 Alpha virt. eigenvalues -- 0.66558 0.68441 0.69729 0.70821 0.78074 Alpha virt. eigenvalues -- 0.81462 0.84857 0.89365 0.90207 0.93638 Alpha virt. eigenvalues -- 1.06021 1.24876 1.38651 1.40042 1.77063 Alpha virt. eigenvalues -- 1.88521 1.89331 2.10307 2.15130 2.21008 Alpha virt. eigenvalues -- 2.21181 2.34327 2.35496 2.45274 2.59094 Alpha virt. eigenvalues -- 2.67390 2.76512 2.86216 3.00455 3.00914 Alpha virt. eigenvalues -- 3.31589 3.33024 3.45746 3.54868 3.76544 Alpha virt. eigenvalues -- 4.10688 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.32765 -14.32749 -0.95493 -0.74202 -0.51239 1 1 N 1S 0.70196 0.70198 -0.14782 -0.13524 -0.01524 2 2S 0.02464 0.02438 0.30575 0.28710 0.03618 3 2PX -0.00046 -0.00044 -0.02243 -0.06050 0.32710 4 2PY -0.00058 -0.00027 -0.09893 0.11233 0.01619 5 2PZ 0.00080 0.00079 0.05072 0.07276 0.10756 6 3S 0.00265 0.00266 0.25937 0.33232 0.03243 7 3PX 0.00010 0.00010 -0.00870 -0.02353 0.15191 8 3PY 0.00033 0.00018 -0.02592 0.02839 0.01148 9 3PZ -0.00008 -0.00032 0.02489 0.03778 0.03671 10 4XX -0.00559 -0.00569 -0.00982 -0.00032 -0.01306 11 4YY -0.00582 -0.00572 0.01195 -0.02086 -0.00005 12 4ZZ -0.00566 -0.00573 -0.01161 -0.00322 0.01233 13 4XY -0.00002 -0.00004 -0.00039 -0.00144 -0.01025 14 4XZ 0.00009 0.00002 0.00095 0.00153 0.01366 15 4YZ 0.00008 0.00002 -0.00281 0.00672 0.00612 16 2 H 1S 0.00000 0.00021 0.08964 0.13100 0.16134 17 2S -0.00036 -0.00034 0.00093 0.02742 0.10314 18 3PX 0.00011 0.00007 -0.00657 -0.00852 0.00195 19 3PY 0.00009 0.00004 -0.00527 -0.00282 -0.00453 20 3PZ 0.00015 0.00009 -0.00951 -0.01077 -0.00723 21 3 H 1S 0.00005 0.00016 0.08708 0.14319 -0.15829 22 2S -0.00042 -0.00027 0.00312 0.03137 -0.09314 23 3PX -0.00017 -0.00011 0.01106 0.01446 -0.00443 24 3PY 0.00011 0.00001 -0.00530 -0.00285 0.00528 25 3PZ -0.00002 -0.00001 0.00110 0.00188 0.00211 26 4 N 1S 0.70196 -0.70198 -0.14782 0.13524 0.01524 27 2S 0.02464 -0.02438 0.30575 -0.28710 -0.03618 28 2PX 0.00046 -0.00044 0.02243 -0.06050 0.32710 29 2PY 0.00058 -0.00027 0.09893 0.11233 0.01619 30 2PZ 0.00080 -0.00079 0.05072 -0.07276 -0.10756 31 3S 0.00265 -0.00266 0.25937 -0.33232 -0.03243 32 3PX -0.00010 0.00010 0.00870 -0.02353 0.15191 33 3PY -0.00033 0.00018 0.02592 0.02839 0.01148 34 3PZ -0.00008 0.00032 0.02489 -0.03778 -0.03671 35 4XX -0.00559 0.00569 -0.00982 0.00032 0.01306 36 4YY -0.00582 0.00572 0.01195 0.02086 0.00005 37 4ZZ -0.00566 0.00573 -0.01161 0.00322 -0.01233 38 4XY -0.00002 0.00004 -0.00039 0.00144 0.01025 39 4XZ -0.00009 0.00002 -0.00095 0.00153 0.01366 40 4YZ -0.00008 0.00002 0.00281 0.00672 0.00612 41 5 H 1S 0.00005 -0.00016 0.08708 -0.14319 0.15829 42 2S -0.00042 0.00027 0.00312 -0.03137 0.09314 43 3PX 0.00017 -0.00011 -0.01106 0.01446 -0.00443 44 3PY -0.00011 0.00001 0.00530 -0.00285 0.00528 45 3PZ -0.00002 0.00001 0.00110 -0.00188 -0.00211 46 6 H 1S 0.00000 -0.00021 0.08964 -0.13100 -0.16134 47 2S -0.00036 0.00034 0.00093 -0.02742 -0.10314 48 3PX -0.00011 0.00007 0.00657 -0.00852 0.00195 49 3PY -0.00009 0.00004 0.00527 -0.00282 -0.00453 50 3PZ 0.00015 -0.00009 -0.00951 0.01077 0.00723 6 7 8 9 10 O O O O V Eigenvalues -- -0.48633 -0.44530 -0.27023 -0.20679 0.07747 1 1 N 1S 0.01268 -0.00761 -0.03785 0.05332 -0.07875 2 2S -0.03616 0.01448 0.07829 -0.12354 0.11015 3 2PX 0.07428 -0.23265 0.27204 -0.14109 -0.04110 4 2PY 0.28985 0.26744 0.17723 -0.06448 0.12473 5 2PZ 0.25099 -0.13668 -0.25561 0.38261 0.12970 6 3S -0.04022 0.01889 0.17598 -0.21058 1.11262 7 3PX 0.01582 -0.10143 0.19295 -0.14031 -0.13066 8 3PY 0.12190 0.13083 0.12663 -0.11030 0.26698 9 3PZ 0.11581 -0.07209 -0.21361 0.30668 0.28070 10 4XX -0.00027 0.02135 -0.00749 -0.00309 -0.02669 11 4YY -0.01997 -0.01252 -0.00006 0.00096 -0.01613 12 4ZZ 0.02092 -0.00804 -0.00541 0.01961 -0.02216 13 4XY 0.00002 -0.01527 0.00755 0.01264 -0.00408 14 4XZ 0.00259 -0.00595 0.01533 -0.00714 -0.00059 15 4YZ 0.00026 0.01235 0.02088 0.01091 0.00116 16 2 H 1S 0.19121 -0.07241 0.05481 0.12806 -0.04085 17 2S 0.13549 -0.05254 0.06025 0.15266 -0.88486 18 3PX -0.00565 -0.00339 0.00734 -0.00840 -0.00318 19 3PY 0.00078 0.00854 0.00612 -0.00127 0.00237 20 3PZ -0.00604 0.00081 -0.00857 0.00702 -0.00623 21 3 H 1S 0.00049 0.21287 -0.10619 -0.00079 -0.03596 22 2S -0.00413 0.15646 -0.09094 0.00756 -0.71099 23 3PX 0.00259 0.00794 0.00191 -0.00249 0.00715 24 3PY 0.00684 0.00096 0.00565 -0.00330 0.00349 25 3PZ 0.00686 -0.00243 -0.00871 0.01247 -0.00069 26 4 N 1S 0.01268 -0.00761 -0.03785 -0.05332 -0.07875 27 2S -0.03616 0.01448 0.07829 0.12354 0.11015 28 2PX -0.07428 0.23265 -0.27204 -0.14109 0.04110 29 2PY -0.28985 -0.26744 -0.17723 -0.06448 -0.12473 30 2PZ 0.25099 -0.13668 -0.25561 -0.38261 0.12970 31 3S -0.04022 0.01889 0.17598 0.21058 1.11262 32 3PX -0.01582 0.10143 -0.19295 -0.14031 0.13066 33 3PY -0.12190 -0.13083 -0.12663 -0.11030 -0.26698 34 3PZ 0.11581 -0.07209 -0.21361 -0.30668 0.28070 35 4XX -0.00027 0.02135 -0.00749 0.00309 -0.02669 36 4YY -0.01997 -0.01252 -0.00006 -0.00096 -0.01613 37 4ZZ 0.02092 -0.00804 -0.00541 -0.01961 -0.02216 38 4XY 0.00002 -0.01527 0.00755 -0.01264 -0.00408 39 4XZ -0.00259 0.00595 -0.01533 -0.00714 0.00059 40 4YZ -0.00026 -0.01235 -0.02088 0.01091 -0.00116 41 5 H 1S 0.00049 0.21287 -0.10619 0.00079 -0.03596 42 2S -0.00413 0.15646 -0.09094 -0.00756 -0.71099 43 3PX -0.00259 -0.00794 -0.00191 -0.00249 -0.00715 44 3PY -0.00684 -0.00096 -0.00565 -0.00330 -0.00349 45 3PZ 0.00686 -0.00243 -0.00871 -0.01247 -0.00069 46 6 H 1S 0.19121 -0.07241 0.05481 -0.12806 -0.04085 47 2S 0.13549 -0.05254 0.06025 -0.15266 -0.88486 48 3PX 0.00565 0.00339 -0.00734 -0.00840 0.00318 49 3PY -0.00078 -0.00854 -0.00612 -0.00127 -0.00237 50 3PZ -0.00604 0.00081 -0.00857 -0.00702 -0.00623 11 12 13 14 15 V V V V V Eigenvalues -- 0.11768 0.15629 0.17866 0.25337 0.66558 1 1 N 1S -0.10372 0.02053 0.00757 0.05500 0.00839 2 2S 0.14278 -0.01951 -0.01522 -0.11762 0.13994 3 2PX -0.10814 -0.23134 0.26336 -0.03983 0.06963 4 2PY -0.06350 0.03099 -0.00318 0.45398 -0.49090 5 2PZ 0.09434 -0.17353 0.13958 0.09080 -0.00271 6 3S 1.52101 -0.35468 -0.11532 -0.67686 0.12337 7 3PX -0.25337 -0.51585 0.76490 -0.05807 -0.23019 8 3PY -0.18440 0.09862 -0.02953 1.23900 0.77360 9 3PZ 0.24676 -0.48626 0.29607 0.22855 0.08787 10 4XX -0.02078 0.01394 -0.00160 -0.01572 -0.01892 11 4YY -0.03779 0.00912 -0.00026 0.02275 0.16337 12 4ZZ -0.02201 -0.00630 0.00307 -0.00229 -0.00894 13 4XY 0.00690 0.01298 0.00301 -0.00346 -0.01122 14 4XZ -0.00564 -0.00027 0.00935 -0.01179 -0.02512 15 4YZ -0.00133 -0.00038 -0.00756 0.01861 -0.00955 16 2 H 1S -0.03418 0.05630 -0.04327 -0.05232 -0.25786 17 2S -0.65903 1.15645 -0.96236 -0.49524 0.12638 18 3PX -0.00327 0.00115 0.00699 -0.00565 -0.01189 19 3PY -0.00612 0.00109 0.00017 0.01694 0.02059 20 3PZ -0.00432 0.00008 -0.00430 -0.00251 0.00074 21 3 H 1S -0.06861 -0.04572 0.05174 -0.05401 -0.20756 22 2S -1.00767 -0.83973 1.14478 -0.38246 -0.02853 23 3PX 0.00416 -0.00020 -0.00163 0.00682 -0.01081 24 3PY -0.00810 -0.00061 -0.00289 0.01417 0.04477 25 3PZ 0.00110 -0.00669 0.00196 0.00441 0.01337 26 4 N 1S 0.10372 -0.02053 0.00757 -0.05500 0.00839 27 2S -0.14278 0.01951 -0.01522 0.11762 0.13994 28 2PX -0.10814 -0.23134 -0.26336 -0.03983 -0.06963 29 2PY -0.06350 0.03099 0.00318 0.45398 0.49090 30 2PZ -0.09434 0.17353 0.13958 -0.09080 -0.00271 31 3S -1.52101 0.35468 -0.11532 0.67686 0.12337 32 3PX -0.25337 -0.51585 -0.76490 -0.05807 0.23019 33 3PY -0.18440 0.09862 0.02953 1.23900 -0.77360 34 3PZ -0.24676 0.48626 0.29607 -0.22855 0.08787 35 4XX 0.02078 -0.01394 -0.00160 0.01572 -0.01892 36 4YY 0.03779 -0.00912 -0.00026 -0.02275 0.16337 37 4ZZ 0.02201 0.00630 0.00307 0.00229 -0.00894 38 4XY -0.00690 -0.01298 0.00301 0.00346 -0.01122 39 4XZ -0.00564 -0.00027 -0.00935 -0.01179 0.02512 40 4YZ -0.00133 -0.00038 0.00756 0.01861 0.00955 41 5 H 1S 0.06861 0.04572 0.05174 0.05401 -0.20756 42 2S 1.00767 0.83973 1.14478 0.38246 -0.02853 43 3PX 0.00416 -0.00020 0.00163 0.00682 0.01081 44 3PY -0.00810 -0.00061 0.00289 0.01417 -0.04477 45 3PZ -0.00110 0.00669 0.00196 -0.00441 0.01337 46 6 H 1S 0.03418 -0.05630 -0.04327 0.05232 -0.25786 47 2S 0.65903 -1.15645 -0.96236 0.49524 0.12638 48 3PX -0.00327 0.00115 -0.00699 -0.00565 0.01189 49 3PY -0.00612 0.00109 -0.00017 0.01694 -0.02059 50 3PZ 0.00432 -0.00008 -0.00430 0.00251 0.00074 16 17 18 19 20 V V V V V Eigenvalues -- 0.68441 0.69729 0.70821 0.78074 0.81462 1 1 N 1S 0.01176 -0.01888 -0.00568 -0.03185 -0.02125 2 2S -0.01140 0.21752 0.14897 0.07797 0.11519 3 2PX -0.24447 -0.07359 0.38367 -0.18252 0.07142 4 2PY -0.23519 -0.46198 0.11200 0.22878 -0.30811 5 2PZ 0.32286 0.22835 -0.53580 -0.00625 -0.49666 6 3S -0.46951 -1.08325 -0.07004 -0.13141 -0.33343 7 3PX 0.43791 -0.09315 -0.45399 0.74015 0.02693 8 3PY 0.53742 1.29278 -0.08143 -0.15563 1.02947 9 3PZ -0.18408 -0.33248 0.54636 0.20023 1.23153 10 4XX 0.06163 -0.04043 0.09661 0.00475 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0.00000 36 4YY 0.00007 -0.00036 0.00001 0.00001 0.00000 37 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 38 4XY 0.00024 0.00043 0.00000 0.00001 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 0.00082 0.00000 0.00000 0.00000 42 2S 0.00082 0.00484 0.00001 0.00000 0.00000 43 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00002 -0.00081 0.00000 0.00000 0.00000 47 2S -0.00058 -0.00301 0.00001 -0.00011 -0.00006 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 N 1S 2.06078 27 2S -0.02679 0.40265 28 2PX 0.00000 0.00000 0.52942 29 2PY 0.00000 0.00000 0.00000 0.42754 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.62569 31 3S -0.03389 0.33740 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.15409 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.10990 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.22727 35 4XX -0.00063 -0.00474 0.00000 0.00000 0.00000 36 4YY -0.00072 -0.00280 0.00000 0.00000 0.00000 37 4ZZ -0.00045 -0.01021 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00200 0.03076 0.08903 0.00967 0.00001 42 2S -0.00019 0.00081 0.03488 0.00334 0.00000 43 3PX -0.00043 0.00491 0.00221 0.00132 0.00000 44 3PY -0.00003 0.00036 0.00148 0.00072 0.00000 45 3PZ 0.00000 0.00000 0.00001 0.00000 0.00297 46 6 H 1S -0.00187 0.02779 0.02227 0.01029 0.06826 47 2S 0.00033 -0.00682 0.00899 0.00399 0.03102 48 3PX -0.00008 0.00081 0.00036 0.00017 0.00285 49 3PY -0.00004 0.00041 0.00022 0.00073 0.00119 50 3PZ -0.00035 0.00411 0.00229 0.00116 -0.00050 31 32 33 34 35 31 3S 0.51212 32 3PX 0.00000 0.18232 33 3PY 0.00000 0.00000 0.12358 34 3PZ 0.00000 0.00000 0.00000 0.32337 35 4XX -0.00450 0.00000 0.00000 0.00000 0.00170 36 4YY -0.00471 0.00000 0.00000 0.00000 -0.00021 37 4ZZ -0.01312 0.00000 0.00000 0.00000 -0.00012 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.04185 0.07344 0.00538 -0.00003 0.00629 42 2S -0.00890 0.04985 0.00262 -0.00002 0.00467 43 3PX 0.00341 0.00007 0.00038 0.00000 0.00007 44 3PY 0.00010 0.00049 0.00091 0.00000 0.00002 45 3PZ 0.00000 0.00000 0.00000 0.00337 0.00000 46 6 H 1S 0.03780 0.01231 0.00366 0.06179 -0.00253 47 2S -0.02174 0.00636 0.00085 0.05095 -0.00276 48 3PX 0.00025 0.00121 -0.00007 0.00119 -0.00001 49 3PY 0.00014 0.00001 0.00090 0.00045 -0.00005 50 3PZ 0.00316 0.00086 0.00045 0.00017 -0.00013 36 37 38 39 40 36 4YY 0.00240 37 4ZZ -0.00020 0.00256 38 4XY 0.00000 0.00000 0.00111 39 4XZ 0.00000 0.00000 0.00000 0.00104 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00160 41 5 H 1S -0.00177 -0.00137 0.00109 -0.00002 0.00000 42 2S -0.00194 -0.00153 0.00017 0.00000 0.00000 43 3PX -0.00014 -0.00009 0.00006 0.00000 0.00000 44 3PY -0.00002 -0.00002 0.00003 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00001 46 6 H 1S -0.00171 0.00587 0.00026 0.00167 0.00117 47 2S -0.00194 0.00617 0.00008 0.00019 0.00022 48 3PX -0.00005 0.00010 0.00000 0.00003 0.00000 49 3PY -0.00002 0.00004 -0.00001 0.00001 0.00007 50 3PZ -0.00009 -0.00003 -0.00003 0.00013 0.00005 41 42 43 44 45 41 5 H 1S 0.21947 42 2S 0.08224 0.08498 43 3PX 0.00000 0.00000 0.00086 44 3PY 0.00000 0.00000 0.00000 0.00031 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 46 6 H 1S -0.00135 -0.01010 0.00013 0.00000 0.00013 47 2S -0.01130 -0.02027 -0.00008 0.00000 0.00032 48 3PX 0.00025 0.00035 0.00002 0.00000 0.00001 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00001 -0.00015 0.00001 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.22487 47 2S 0.09595 0.11889 48 3PX 0.00000 0.00000 0.00057 49 3PY 0.00000 0.00000 0.00000 0.00034 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00084 Gross orbital populations: 1 1 1 N 1S 1.99184 2 2S 0.78772 3 2PX 0.84125 4 2PY 0.70536 5 2PZ 0.94745 6 3S 0.83075 7 3PX 0.46059 8 3PY 0.30094 9 3PZ 0.61155 10 4XX -0.00622 11 4YY 0.00607 12 4ZZ -0.01633 13 4XY 0.00836 14 4XZ 0.00312 15 4YZ 0.01000 16 2 H 1S 0.53769 17 2S 0.20931 18 3PX 0.00779 19 3PY 0.00508 20 3PZ 0.01180 21 3 H 1S 0.52949 22 2S 0.19175 23 3PX 0.01251 24 3PY 0.00477 25 3PZ 0.00734 26 4 N 1S 1.99184 27 2S 0.78772 28 2PX 0.84125 29 2PY 0.70536 30 2PZ 0.94745 31 3S 0.83075 32 3PX 0.46059 33 3PY 0.30094 34 3PZ 0.61155 35 4XX -0.00622 36 4YY 0.00607 37 4ZZ -0.01633 38 4XY 0.00836 39 4XZ 0.00312 40 4YZ 0.01000 41 5 H 1S 0.52949 42 2S 0.19175 43 3PX 0.01251 44 3PY 0.00477 45 3PZ 0.00734 46 6 H 1S 0.53769 47 2S 0.20931 48 3PX 0.00779 49 3PY 0.00508 50 3PZ 0.01180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.648987 0.344985 0.358351 0.230840 -0.042981 -0.057711 2 H 0.344985 0.537407 -0.042030 -0.057711 -0.004638 -0.006346 3 H 0.358351 -0.042030 0.470682 -0.042981 0.006478 -0.004638 4 N 0.230840 -0.057711 -0.042981 6.648987 0.358351 0.344985 5 H -0.042981 -0.004638 0.006478 0.358351 0.470682 -0.042030 6 H -0.057711 -0.006346 -0.004638 0.344985 -0.042030 0.537407 Mulliken charges: 1 1 N -0.482471 2 H 0.228333 3 H 0.254138 4 N -0.482471 5 H 0.254138 6 H 0.228333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 4 N 0.000000 Electronic spatial extent (au): = 79.9181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.5277 Tot= 2.5277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0799 YY= -12.7741 ZZ= -13.8047 XY= -2.0791 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4730 YY= -0.2212 ZZ= -1.2518 XY= -2.0791 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.7416 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7085 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.5211 XYZ= 1.7140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.1582 YYYY= -57.9388 ZZZZ= -16.8810 XXXY= -1.3624 XXXZ= 0.0000 YYYX= -1.4528 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.7210 XXZZ= -5.7339 YYZZ= -13.1898 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7770 N-N= 4.238337834151D+01 E-N=-3.460379036962D+02 KE= 1.110258269758D+02 Symmetry A KE= 5.705090312486D+01 Symmetry B KE= 5.397492385089D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.327648 21.959156 2 O -14.327495 21.961645 3 O -0.954933 1.896173 4 O -0.742023 1.904913 5 O -0.512388 1.304481 6 O -0.486330 1.494185 7 O -0.445304 1.508393 8 O -0.270231 1.667545 9 O -0.206785 1.816423 10 V 0.077465 1.007596 11 V 0.117675 1.309078 12 V 0.156295 1.042964 13 V 0.178663 1.062340 14 V 0.253373 2.265237 15 V 0.665580 1.920166 16 V 0.684408 2.268088 17 V 0.697287 2.466844 18 V 0.708205 2.699834 19 V 0.780738 2.128080 20 V 0.814620 2.445432 21 V 0.848567 2.598071 22 V 0.893649 2.892472 23 V 0.902071 2.509139 24 V 0.936382 2.698477 25 V 1.060212 2.124678 26 V 1.248761 2.185839 27 V 1.386510 2.442674 28 V 1.400419 2.435208 29 V 1.770628 2.797018 30 V 1.885206 2.930605 31 V 1.893314 3.031497 32 V 2.103066 3.161714 33 V 2.151297 3.643939 34 V 2.210081 3.168445 35 V 2.211813 3.185525 36 V 2.343272 3.410981 37 V 2.354961 3.492183 38 V 2.452738 3.600924 39 V 2.590939 3.521111 40 V 2.673900 4.048822 41 V 2.765122 3.943287 42 V 2.862160 3.980536 43 V 3.004554 4.102984 44 V 3.009137 4.189818 45 V 3.315885 5.827384 46 V 3.330237 5.806071 47 V 3.457460 5.489220 48 V 3.548681 5.628818 49 V 3.765442 8.864721 50 V 4.106878 9.173508 Total kinetic energy from orbitals= 1.110258269758D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Hydrazine opt Storage needed: 7784 in NPA, 10201 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.18928 2 N 1 S Val( 2S) 1.41805 -0.53752 3 N 1 S Ryd( 3S) 0.00114 1.23829 4 N 1 S Ryd( 4S) 0.00002 3.79328 5 N 1 px Val( 2p) 1.47963 -0.17603 6 N 1 px Ryd( 3p) 0.00307 0.83136 7 N 1 py Val( 2p) 1.12243 -0.14954 8 N 1 py Ryd( 3p) 0.00492 0.72580 9 N 1 pz Val( 2p) 1.67733 -0.19529 10 N 1 pz Ryd( 3p) 0.00559 0.79574 11 N 1 dxy Ryd( 3d) 0.00087 2.24880 12 N 1 dxz Ryd( 3d) 0.00113 2.26098 13 N 1 dyz Ryd( 3d) 0.00159 2.14763 14 N 1 dx2y2 Ryd( 3d) 0.00128 2.50511 15 N 1 dz2 Ryd( 3d) 0.00166 2.37669 16 H 2 S Val( 1S) 0.65167 0.13939 17 H 2 S Ryd( 2S) 0.00261 0.58180 18 H 2 px Ryd( 2p) 0.00047 2.50933 19 H 2 py Ryd( 2p) 0.00031 2.42033 20 H 2 pz Ryd( 2p) 0.00068 2.83611 21 H 3 S Val( 1S) 0.62299 0.15437 22 H 3 S Ryd( 2S) 0.00141 0.57641 23 H 3 px Ryd( 2p) 0.00061 3.00565 24 H 3 py Ryd( 2p) 0.00025 2.43208 25 H 3 pz Ryd( 2p) 0.00056 2.34076 26 N 4 S Cor( 1S) 1.99975 -14.18928 27 N 4 S Val( 2S) 1.41805 -0.53752 28 N 4 S Ryd( 3S) 0.00114 1.23829 29 N 4 S Ryd( 4S) 0.00002 3.79328 30 N 4 px Val( 2p) 1.47963 -0.17603 31 N 4 px Ryd( 3p) 0.00307 0.83136 32 N 4 py Val( 2p) 1.12243 -0.14954 33 N 4 py Ryd( 3p) 0.00492 0.72580 34 N 4 pz Val( 2p) 1.67733 -0.19529 35 N 4 pz Ryd( 3p) 0.00559 0.79574 36 N 4 dxy Ryd( 3d) 0.00087 2.24880 37 N 4 dxz Ryd( 3d) 0.00113 2.26098 38 N 4 dyz Ryd( 3d) 0.00159 2.14763 39 N 4 dx2y2 Ryd( 3d) 0.00128 2.50511 40 N 4 dz2 Ryd( 3d) 0.00166 2.37669 41 H 5 S Val( 1S) 0.62299 0.15437 42 H 5 S Ryd( 2S) 0.00141 0.57641 43 H 5 px Ryd( 2p) 0.00061 3.00565 44 H 5 py Ryd( 2p) 0.00025 2.43208 45 H 5 pz Ryd( 2p) 0.00056 2.34076 46 H 6 S Val( 1S) 0.65167 0.13939 47 H 6 S Ryd( 2S) 0.00261 0.58180 48 H 6 px Ryd( 2p) 0.00047 2.50933 49 H 6 py Ryd( 2p) 0.00031 2.42033 50 H 6 pz Ryd( 2p) 0.00068 2.83611 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.71844 1.99975 5.69744 0.02124 7.71844 H 2 0.34426 0.00000 0.65167 0.00407 0.65574 H 3 0.37418 0.00000 0.62299 0.00283 0.62582 N 4 -0.71844 1.99975 5.69744 0.02124 7.71844 H 5 0.37418 0.00000 0.62299 0.00283 0.62582 H 6 0.34426 0.00000 0.65167 0.00407 0.65574 ======================================================================= * Total * 0.00000 3.99950 13.94420 0.05630 18.00000 Natural Population -------------------------------------------------------- Core 3.99950 ( 99.9874% of 4) Valence 13.94420 ( 99.6014% of 14) Natural Minimal Basis 17.94370 ( 99.6872% of 18) Natural Rydberg Basis 0.05630 ( 0.3128% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.42)2p( 4.28)3p( 0.01)3d( 0.01) H 2 1S( 0.65) H 3 1S( 0.62) N 4 [core]2S( 1.42)2p( 4.28)3p( 0.01)3d( 0.01) H 5 1S( 0.62) H 6 1S( 0.65) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.92602 0.07398 2 5 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.987% of 4) Valence Lewis 13.92652 ( 99.475% of 14) ================== ============================ Total Lewis 17.92602 ( 99.589% of 18) ----------------------------------------------------- Valence non-Lewis 0.05275 ( 0.293% of 18) Rydberg non-Lewis 0.02123 ( 0.118% of 18) ================== ============================ Total non-Lewis 0.07398 ( 0.411% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99739) BD ( 1) N 1 - H 2 ( 67.95%) 0.8243* N 1 s( 25.92%)p 2.86( 74.00%)d 0.00( 0.08%) 0.0000 0.5091 0.0049 0.0007 0.4178 0.0177 0.3014 0.0271 0.6882 0.0062 -0.0027 0.0119 0.0090 -0.0002 0.0238 ( 32.05%) 0.5661* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0072 -0.0168 -0.0120 -0.0216 2. (1.99132) BD ( 1) N 1 - H 3 ( 68.97%) 0.8305* N 1 s( 27.30%)p 2.66( 72.62%)d 0.00( 0.08%) 0.0000 -0.5225 -0.0031 -0.0007 0.7961 0.0123 -0.3008 -0.0217 0.0348 0.0119 0.0051 0.0124 -0.0069 -0.0201 0.0121 ( 31.03%) 0.5571* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0034 -0.0276 0.0119 -0.0046 3. (1.99727) BD ( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 26.41%)p 2.78( 73.46%)d 0.00( 0.13%) 0.0001 0.5132 -0.0267 -0.0001 0.0122 0.0023 -0.8554 -0.0496 -0.0095 -0.0150 0.0059 0.0038 -0.0155 -0.0264 -0.0174 ( 50.00%) 0.7071* N 4 s( 26.41%)p 2.78( 73.46%)d 0.00( 0.13%) 0.0001 0.5132 -0.0267 -0.0001 -0.0122 -0.0023 0.8554 0.0496 -0.0095 -0.0150 0.0059 -0.0038 0.0155 -0.0264 -0.0174 4. (1.99132) BD ( 1) N 4 - H 5 ( 68.97%) 0.8305* N 4 s( 27.30%)p 2.66( 72.62%)d 0.00( 0.08%) 0.0000 0.5225 0.0031 0.0007 0.7961 0.0123 -0.3008 -0.0217 -0.0348 -0.0119 -0.0051 0.0124 -0.0069 0.0201 -0.0121 ( 31.03%) 0.5571* H 5 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0034 -0.0276 0.0119 0.0046 5. (1.99739) BD ( 1) N 4 - H 6 ( 67.95%) 0.8243* N 4 s( 25.92%)p 2.86( 74.00%)d 0.00( 0.08%) 0.0000 0.5091 0.0049 0.0007 -0.4178 -0.0177 -0.3014 -0.0271 0.6882 0.0062 -0.0027 -0.0119 -0.0090 -0.0002 0.0238 ( 32.05%) 0.5661* H 6 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0072 0.0168 0.0120 -0.0216 6. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99975) CR ( 1) N 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97592) LP ( 1) N 1 s( 20.41%)p 3.90( 79.52%)d 0.00( 0.08%) 0.0000 0.4516 0.0092 -0.0010 0.4352 -0.0271 0.2852 -0.0177 -0.7223 0.0416 -0.0084 0.0189 0.0123 -0.0010 -0.0139 9. (1.97592) LP ( 1) N 4 s( 20.41%)p 3.90( 79.52%)d 0.00( 0.08%) 0.0000 0.4516 0.0092 -0.0010 -0.4352 0.0271 -0.2852 0.0177 -0.7223 0.0416 -0.0084 -0.0189 -0.0123 -0.0010 -0.0139 10. (0.00278) RY*( 1) N 1 s( 0.28%)p99.99( 73.75%)d94.05( 25.98%) 0.0000 0.0071 -0.0331 0.0402 0.0205 0.3961 -0.0005 0.2318 -0.0357 -0.7246 -0.0484 0.0204 0.5021 -0.0563 -0.0421 11. (0.00151) RY*( 2) N 1 s( 12.60%)p 2.68( 33.74%)d 4.26( 53.66%) 0.0000 -0.0001 0.3517 0.0482 0.0030 -0.5571 -0.0165 0.1381 0.0100 -0.0870 0.6444 0.0049 0.3182 -0.1399 0.0223 12. (0.00044) RY*( 3) N 1 s( 7.41%)p 9.92( 73.48%)d 2.58( 19.11%) 0.0000 0.0008 0.2445 -0.1196 0.0132 -0.3294 0.0338 -0.4950 0.0103 -0.6163 -0.1796 0.0595 -0.3810 0.0916 0.0418 13. (0.00008) RY*( 4) N 1 s( 17.73%)p 3.16( 56.08%)d 1.48( 26.19%) 14. (0.00000) RY*( 5) N 1 s( 61.99%)p 0.59( 36.45%)d 0.03( 1.56%) 15. (0.00000) RY*( 6) N 1 s( 1.21%)p17.70( 21.50%)d63.62( 77.29%) 16. (0.00000) RY*( 7) N 1 s( 0.06%)p 6.08( 0.38%)d99.99( 99.56%) 17. (0.00000) RY*( 8) N 1 s( 97.89%)p 0.01( 0.67%)d 0.01( 1.44%) 18. (0.00000) RY*( 9) N 1 s( 0.17%)p19.24( 3.35%)d99.99( 96.48%) 19. (0.00000) RY*(10) N 1 s( 0.62%)p 1.63( 1.01%)d99.99( 98.37%) 20. (0.00271) RY*( 1) H 2 s( 97.25%)p 0.03( 2.75%) 0.0086 0.9861 -0.0925 0.1149 0.0757 21. (0.00059) RY*( 2) H 2 s( 0.55%)p99.99( 99.45%) -0.0026 0.0740 0.5644 0.3186 -0.7580 22. (0.00022) RY*( 3) H 2 s( 1.93%)p50.76( 98.07%) 0.0034 0.1390 0.5745 -0.7997 0.1052 23. (0.00001) RY*( 4) H 2 s( 0.36%)p99.99( 99.64%) 24. (0.00146) RY*( 1) H 3 s( 95.54%)p 0.05( 4.46%) 0.0044 0.9775 -0.0540 0.0492 0.1980 25. (0.00059) RY*( 2) H 3 s( 3.50%)p27.60( 96.50%) -0.0025 0.1870 0.3614 0.2354 -0.8826 26. (0.00021) RY*( 3) H 3 s( 0.86%)p99.99( 99.14%) 0.0045 0.0928 -0.4373 -0.8117 -0.3759 27. (0.00001) RY*( 4) H 3 s( 0.19%)p99.99( 99.81%) 28. (0.00278) RY*( 1) N 4 s( 0.28%)p99.99( 73.75%)d94.05( 25.98%) 0.0000 0.0071 -0.0331 0.0402 -0.0205 -0.3961 0.0005 -0.2318 -0.0357 -0.7246 -0.0484 -0.0204 -0.5021 -0.0563 -0.0421 29. (0.00151) RY*( 2) N 4 s( 12.60%)p 2.68( 33.74%)d 4.26( 53.66%) 0.0000 -0.0001 0.3517 0.0482 -0.0030 0.5571 0.0165 -0.1381 0.0100 -0.0870 0.6444 -0.0049 -0.3182 -0.1399 0.0223 30. (0.00044) RY*( 3) N 4 s( 7.41%)p 9.92( 73.48%)d 2.58( 19.11%) 0.0000 0.0008 0.2445 -0.1196 -0.0132 0.3294 -0.0338 0.4950 0.0103 -0.6163 -0.1796 -0.0595 0.3810 0.0916 0.0418 31. (0.00008) RY*( 4) N 4 s( 17.73%)p 3.16( 56.08%)d 1.48( 26.19%) 32. (0.00000) RY*( 5) N 4 s( 61.99%)p 0.59( 36.45%)d 0.03( 1.56%) 33. (0.00000) RY*( 6) N 4 s( 1.21%)p17.70( 21.50%)d63.62( 77.29%) 34. (0.00000) RY*( 7) N 4 s( 0.06%)p 6.08( 0.38%)d99.99( 99.56%) 35. (0.00000) RY*( 8) N 4 s( 97.89%)p 0.01( 0.67%)d 0.01( 1.44%) 36. (0.00000) RY*( 9) N 4 s( 0.17%)p19.24( 3.35%)d99.99( 96.48%) 37. (0.00000) RY*(10) N 4 s( 0.62%)p 1.63( 1.01%)d99.99( 98.37%) 38. (0.00146) RY*( 1) H 5 s( 95.54%)p 0.05( 4.46%) 0.0044 0.9775 0.0540 -0.0492 0.1980 39. (0.00059) RY*( 2) H 5 s( 3.50%)p27.60( 96.50%) -0.0025 0.1870 -0.3614 -0.2354 -0.8826 40. (0.00021) RY*( 3) H 5 s( 0.86%)p99.99( 99.14%) 0.0045 0.0928 0.4373 0.8117 -0.3759 41. (0.00001) RY*( 4) H 5 s( 0.19%)p99.99( 99.81%) 42. (0.00271) RY*( 1) H 6 s( 97.25%)p 0.03( 2.75%) 0.0086 0.9861 0.0925 -0.1149 0.0757 43. (0.00059) RY*( 2) H 6 s( 0.55%)p99.99( 99.45%) -0.0026 0.0740 -0.5644 -0.3186 -0.7580 44. (0.00022) RY*( 3) H 6 s( 1.93%)p50.76( 98.07%) 0.0034 0.1390 -0.5745 0.7997 0.1052 45. (0.00001) RY*( 4) H 6 s( 0.36%)p99.99( 99.64%) 46. (0.01783) BD*( 1) N 1 - H 2 ( 32.05%) 0.5661* N 1 s( 25.92%)p 2.86( 74.00%)d 0.00( 0.08%) 0.0000 -0.5091 -0.0049 -0.0007 -0.4178 -0.0177 -0.3014 -0.0271 -0.6882 -0.0062 0.0027 -0.0119 -0.0090 0.0002 -0.0238 ( 67.95%) -0.8243* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0072 0.0168 0.0120 0.0216 47. (0.00807) BD*( 1) N 1 - H 3 ( 31.03%) 0.5571* N 1 s( 27.30%)p 2.66( 72.62%)d 0.00( 0.08%) 0.0000 0.5225 0.0031 0.0007 -0.7961 -0.0123 0.3008 0.0217 -0.0348 -0.0119 -0.0051 -0.0124 0.0069 0.0201 -0.0121 ( 68.97%) -0.8305* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0034 0.0276 -0.0119 0.0046 48. (0.00096) BD*( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 26.41%)p 2.78( 73.46%)d 0.00( 0.13%) 0.0001 0.5132 -0.0267 -0.0001 0.0122 0.0023 -0.8554 -0.0496 -0.0095 -0.0150 0.0059 0.0038 -0.0155 -0.0264 -0.0174 ( 50.00%) -0.7071* N 4 s( 26.41%)p 2.78( 73.46%)d 0.00( 0.13%) 0.0001 0.5132 -0.0267 -0.0001 -0.0122 -0.0023 0.8554 0.0496 -0.0095 -0.0150 0.0059 -0.0038 0.0155 -0.0264 -0.0174 49. (0.00807) BD*( 1) N 4 - H 5 ( 31.03%) 0.5571* N 4 s( 27.30%)p 2.66( 72.62%)d 0.00( 0.08%) 0.0000 -0.5225 -0.0031 -0.0007 -0.7961 -0.0123 0.3008 0.0217 0.0348 0.0119 0.0051 -0.0124 0.0069 -0.0201 0.0121 ( 68.97%) -0.8305* H 5 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0034 0.0276 -0.0119 -0.0046 50. (0.01783) BD*( 1) N 4 - H 6 ( 32.05%) 0.5661* N 4 s( 25.92%)p 2.86( 74.00%)d 0.00( 0.08%) 0.0000 -0.5091 -0.0049 -0.0007 0.4178 0.0177 0.3014 0.0271 -0.6882 -0.0062 0.0027 0.0119 0.0090 0.0002 -0.0238 ( 67.95%) -0.8243* H 6 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0072 -0.0168 -0.0120 0.0216 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 35.1 35.4 38.2 37.0 3.2 -- -- -- 2. BD ( 1) N 1 - H 3 90.2 160.5 93.1 158.3 3.7 -- -- -- 3. BD ( 1) N 1 - N 4 90.0 270.0 91.6 270.9 1.8 91.6 90.9 1.8 4. BD ( 1) N 4 - H 5 90.2 340.5 93.1 338.3 3.7 -- -- -- 5. BD ( 1) N 4 - H 6 35.1 215.4 38.2 217.0 3.2 -- -- -- 8. LP ( 1) N 1 -- -- 144.4 33.2 -- -- -- -- 9. LP ( 1) N 4 -- -- 144.4 213.2 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 28. RY*( 1) N 4 1.06 1.71 0.038 2. BD ( 1) N 1 - H 3 / 29. RY*( 2) N 4 0.65 2.32 0.035 2. BD ( 1) N 1 - H 3 / 49. BD*( 1) N 4 - H 5 3.01 1.14 0.052 4. BD ( 1) N 4 - H 5 / 11. RY*( 2) N 1 0.65 2.32 0.035 4. BD ( 1) N 4 - H 5 / 47. BD*( 1) N 1 - H 3 3.01 1.14 0.052 5. BD ( 1) N 4 - H 6 / 10. RY*( 1) N 1 1.06 1.71 0.038 6. CR ( 1) N 1 / 31. RY*( 4) N 4 0.74 15.39 0.095 7. CR ( 1) N 4 / 13. RY*( 4) N 1 0.74 15.39 0.095 8. LP ( 1) N 1 / 21. RY*( 2) H 2 1.03 2.66 0.047 8. LP ( 1) N 1 / 25. RY*( 2) H 3 1.01 2.61 0.046 8. LP ( 1) N 1 / 28. RY*( 1) N 4 0.98 1.39 0.033 8. LP ( 1) N 1 / 29. RY*( 2) N 4 0.72 1.99 0.034 8. LP ( 1) N 1 / 49. BD*( 1) N 4 - H 5 0.54 0.82 0.019 8. LP ( 1) N 1 / 50. BD*( 1) N 4 - H 6 6.19 0.81 0.063 9. LP ( 1) N 4 / 10. RY*( 1) N 1 0.98 1.39 0.033 9. LP ( 1) N 4 / 11. RY*( 2) N 1 0.72 1.99 0.034 9. LP ( 1) N 4 / 39. RY*( 2) H 5 1.01 2.61 0.046 9. LP ( 1) N 4 / 43. RY*( 2) H 6 1.03 2.66 0.047 9. LP ( 1) N 4 / 46. BD*( 1) N 1 - H 2 6.19 0.81 0.063 9. LP ( 1) N 4 / 47. BD*( 1) N 1 - H 3 0.54 0.82 0.019 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N2) 1. BD ( 1) N 1 - H 2 1.99739 -0.61995 28(v) 2. BD ( 1) N 1 - H 3 1.99132 -0.62352 49(v),29(v) 3. BD ( 1) N 1 - N 4 1.99727 -0.77756 4. BD ( 1) N 4 - H 5 1.99132 -0.62352 47(v),11(v) 5. BD ( 1) N 4 - H 6 1.99739 -0.61995 10(v) 6. CR ( 1) N 1 1.99975 -14.18912 31(v) 7. CR ( 1) N 4 1.99975 -14.18912 13(v) 8. LP ( 1) N 1 1.97592 -0.29720 50(v),21(v),25(v),28(v) 29(v),49(v) 9. LP ( 1) N 4 1.97592 -0.29720 46(v),43(v),39(v),10(v) 11(v),47(v) 10. RY*( 1) N 1 0.00278 1.09452 11. RY*( 2) N 1 0.00151 1.69372 12. RY*( 3) N 1 0.00044 1.16956 13. RY*( 4) N 1 0.00008 1.20398 14. RY*( 5) N 1 0.00000 1.10814 15. RY*( 6) N 1 0.00000 1.85951 16. RY*( 7) N 1 0.00000 2.24873 17. RY*( 8) N 1 0.00000 3.74193 18. RY*( 9) N 1 0.00000 2.39233 19. RY*( 10) N 1 0.00000 2.38927 20. RY*( 1) H 2 0.00271 0.64432 21. RY*( 2) H 2 0.00059 2.35955 22. RY*( 3) H 2 0.00022 2.33711 23. RY*( 4) H 2 0.00001 2.99279 24. RY*( 1) H 3 0.00146 0.67222 25. RY*( 2) H 3 0.00059 2.30839 26. RY*( 3) H 3 0.00021 2.37125 27. RY*( 4) H 3 0.00001 2.99139 28. RY*( 1) N 4 0.00278 1.09452 29. RY*( 2) N 4 0.00151 1.69372 30. RY*( 3) N 4 0.00044 1.16956 31. RY*( 4) N 4 0.00008 1.20398 32. RY*( 5) N 4 0.00000 1.10814 33. RY*( 6) N 4 0.00000 1.85951 34. RY*( 7) N 4 0.00000 2.24873 35. RY*( 8) N 4 0.00000 3.74193 36. RY*( 9) N 4 0.00000 2.39233 37. RY*( 10) N 4 0.00000 2.38927 38. RY*( 1) H 5 0.00146 0.67222 39. RY*( 2) H 5 0.00059 2.30839 40. RY*( 3) H 5 0.00021 2.37125 41. RY*( 4) H 5 0.00001 2.99139 42. RY*( 1) H 6 0.00271 0.64432 43. RY*( 2) H 6 0.00059 2.35955 44. RY*( 3) H 6 0.00022 2.33711 45. RY*( 4) H 6 0.00001 2.99279 46. BD*( 1) N 1 - H 2 0.01783 0.51125 47. BD*( 1) N 1 - H 3 0.00807 0.51948 48. BD*( 1) N 1 - N 4 0.00096 0.36275 49. BD*( 1) N 4 - H 5 0.00807 0.51948 50. BD*( 1) N 4 - H 6 0.01783 0.51125 ------------------------------- Total Lewis 17.92602 ( 99.5890%) Valence non-Lewis 0.05275 ( 0.2931%) Rydberg non-Lewis 0.02123 ( 0.1179%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.021764560 0.009950321 -0.012384809 2 1 -0.006770659 -0.020404874 -0.002633247 3 1 0.009700985 -0.002111372 -0.006765367 4 7 0.021791926 0.015664262 -0.002414810 5 1 -0.009698089 0.004822197 0.005199104 6 1 0.006740397 -0.007920533 0.018999129 ------------------------------------------------------------------- Cartesian Forces: Max 0.021791926 RMS 0.012200002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029987904 RMS 0.012567274 Search for a local minimum. Step number 1 out of a maximum of 25 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 R4 R5 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.45621 R4 0.00000 0.00000 0.00000 0.47688 R5 0.00000 0.00000 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.01295 D2 0.00000 0.00000 0.01295 D3 0.00000 0.00000 0.00000 0.01295 D4 0.00000 0.00000 0.00000 0.00000 0.01295 ITU= 0 Eigenvalues --- 0.01295 0.05819 0.05819 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.45621 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-8.66205325D-03 EMin= 1.29480611D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08573274 RMS(Int)= 0.00398394 Iteration 2 RMS(Cart)= 0.00430520 RMS(Int)= 0.00016114 Iteration 3 RMS(Cart)= 0.00002025 RMS(Int)= 0.00016042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016042 ClnCor: largest displacement from symmetrization is 2.35D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01909 0.00000 0.03931 0.03931 1.92904 R2 1.88973 0.01189 0.00000 0.02450 0.02450 1.91422 R3 2.64562 0.02999 0.00000 0.06451 0.06451 2.71012 R4 1.88973 0.01189 0.00000 0.02450 0.02450 1.91422 R5 1.88973 0.01909 0.00000 0.03931 0.03931 1.92904 A1 1.91063 -0.00481 0.00000 -0.02975 -0.02945 1.88118 A2 1.91063 0.01296 0.00000 0.07620 0.07634 1.98698 A3 1.91063 -0.00376 0.00000 -0.02294 -0.02278 1.88785 A4 1.91063 -0.00376 0.00000 -0.02294 -0.02278 1.88785 A5 1.91063 0.01296 0.00000 0.07620 0.07634 1.98698 A6 1.91063 -0.00481 0.00000 -0.02975 -0.02945 1.88118 D1 -1.05296 -0.00345 0.00000 -0.15986 -0.15986 -1.21282 D2 1.04144 -0.00371 0.00000 -0.16368 -0.16392 0.87752 D3 3.13583 -0.00320 0.00000 -0.15604 -0.15580 2.98003 D4 -1.05296 -0.00345 0.00000 -0.15986 -0.15986 -1.21282 Item Value Threshold Converged? Maximum Force 0.029988 0.000450 NO RMS Force 0.012567 0.000300 NO Maximum Displacement 0.184070 0.001800 NO RMS Displacement 0.086666 0.001200 NO Predicted change in Energy=-4.873236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.887050 0.524509 0.704250 2 1 0 -5.408232 -0.326168 0.920481 3 1 0 -4.110450 0.268051 0.106575 4 7 0 -4.360802 1.191508 1.859638 5 1 0 -5.137258 1.582462 2.379604 6 1 0 -3.841184 0.578480 2.489108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020803 0.000000 3 H 1.012963 1.643100 0.000000 4 N 1.434136 2.069412 1.997168 0.000000 5 H 1.997168 2.417713 2.819340 1.012963 0.000000 6 H 2.069412 2.394706 2.417713 1.020803 1.643100 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.717068 -0.085285 2 1 0 0.396638 1.129749 0.759944 3 1 0 -0.959335 1.032882 -0.162950 4 7 0 0.000000 -0.717068 -0.085285 5 1 0 0.959335 -1.032882 -0.162950 6 1 0 -0.396638 -1.129749 0.759944 --------------------------------------------------------------------- Rotational constants (GHZ): 145.2537558 24.5673260 23.7316468 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4315562800 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.88D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000000 0.000000 -0.010056 Ang= -1.15 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=1714690. 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) = -111.866699840 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0093 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 -0.004700125 0.003852169 0.002353797 2 1 0.003115079 -0.002672200 0.002867389 3 1 0.001582608 0.001550520 -0.000495371 4 7 0.004704109 -0.000122811 -0.004508549 5 1 -0.001579663 0.001206089 -0.001097345 6 1 -0.003122009 -0.003813766 0.000880079 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704109 RMS 0.002841971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005360978 RMS 0.002987122 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.52D-03 DEPred=-4.87D-03 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D-01 1.0612D+00 Trust test= 9.28D-01 RLast= 3.54D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46996 R2 -0.00506 0.47328 R3 0.00473 0.00148 0.49428 R4 -0.00506 -0.00361 0.00148 0.47328 R5 -0.00692 -0.00506 0.00473 -0.00506 0.46996 A1 -0.00164 -0.00077 -0.00783 -0.00077 -0.00164 A2 0.00975 0.00532 0.03111 0.00532 0.00975 A3 0.00479 0.00306 0.00585 0.00306 0.00479 A4 0.00479 0.00306 0.00585 0.00306 0.00479 A5 0.00975 0.00532 0.03111 0.00532 0.00975 A6 -0.00164 -0.00077 -0.00783 -0.00077 -0.00164 D1 0.00271 0.00173 0.00330 0.00173 0.00271 D2 0.00890 0.00548 0.01542 0.00548 0.00890 D3 -0.00348 -0.00201 -0.00881 -0.00201 -0.00348 D4 0.00271 0.00173 0.00330 0.00173 0.00271 A1 A2 A3 A4 A5 A1 0.16155 A2 -0.00587 0.18080 A3 -0.00084 0.00159 0.15870 A4 -0.00084 0.00159 -0.00130 0.15870 A5 -0.00587 0.02080 0.00159 0.00159 0.18080 A6 0.00155 -0.00587 -0.00084 -0.00084 -0.00587 D1 -0.00047 0.00089 -0.00074 -0.00074 0.00089 D2 -0.00255 0.00712 -0.00141 -0.00141 0.00712 D3 0.00160 -0.00533 -0.00006 -0.00006 -0.00533 D4 -0.00047 0.00089 -0.00074 -0.00074 0.00089 A6 D1 D2 D3 D4 A6 0.16155 D1 -0.00047 0.01253 D2 -0.00255 -0.00080 0.01269 D3 0.00160 -0.00003 -0.00135 0.01423 D4 -0.00047 -0.00042 -0.00080 -0.00003 0.01253 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01084 0.05479 0.05524 0.15810 0.16000 Eigenvalues --- 0.16000 0.19610 0.45590 0.47678 0.47688 Eigenvalues --- 0.47688 0.50500 RFO step: Lambda=-2.50938649D-03 EMin= 1.08411247D-02 Quartic linear search produced a step of 0.08024. Iteration 1 RMS(Cart)= 0.07706295 RMS(Int)= 0.01120847 Iteration 2 RMS(Cart)= 0.00869393 RMS(Int)= 0.00057781 Iteration 3 RMS(Cart)= 0.00008403 RMS(Int)= 0.00057232 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00057232 ClnCor: largest displacement from symmetrization is 9.13D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92904 0.00124 0.00315 0.00714 0.01029 1.93933 R2 1.91422 0.00111 0.00197 0.00519 0.00715 1.92137 R3 2.71012 -0.00508 0.00518 -0.00432 0.00085 2.71098 R4 1.91422 0.00111 0.00197 0.00519 0.00715 1.92137 R5 1.92904 0.00124 0.00315 0.00714 0.01029 1.93933 A1 1.88118 0.00121 -0.00236 -0.01332 -0.01676 1.86442 A2 1.98698 -0.00512 0.00613 -0.03335 -0.02770 1.95927 A3 1.88785 -0.00185 -0.00183 -0.02430 -0.02666 1.86119 A4 1.88785 -0.00185 -0.00183 -0.02430 -0.02666 1.86119 A5 1.98698 -0.00512 0.00613 -0.03335 -0.02770 1.95927 A6 1.88118 0.00121 -0.00236 -0.01332 -0.01676 1.86442 D1 -1.21282 -0.00236 -0.01283 -0.17557 -0.18840 -1.40122 D2 0.87752 -0.00536 -0.01315 -0.23036 -0.24263 0.63489 D3 2.98003 0.00063 -0.01250 -0.12079 -0.13417 2.84586 D4 -1.21282 -0.00236 -0.01283 -0.17557 -0.18840 -1.40122 Item Value Threshold Converged? Maximum Force 0.005361 0.000450 NO RMS Force 0.002987 0.000300 NO Maximum Displacement 0.134048 0.001800 NO RMS Displacement 0.082480 0.001200 NO Predicted change in Energy=-1.381730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.909761 0.526583 0.713636 2 1 0 -5.337408 -0.373627 0.958442 3 1 0 -4.141899 0.324572 0.078533 4 7 0 -4.338096 1.184376 1.853175 5 1 0 -5.105693 1.634934 2.344672 6 1 0 -3.912119 0.522004 2.511199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.026250 0.000000 3 H 1.016748 1.640416 0.000000 4 N 1.434588 2.055856 1.981694 0.000000 5 H 1.981694 2.451457 2.789504 1.016748 0.000000 6 H 2.055856 2.290122 2.451457 1.026250 1.640416 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.717294 -0.084311 2 1 0 0.296467 1.106016 0.818015 3 1 0 -0.963546 1.008420 -0.227837 4 7 0 0.000000 -0.717294 -0.084311 5 1 0 0.963546 -1.008420 -0.227837 6 1 0 -0.296467 -1.106016 0.818015 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0012570 24.4928869 24.0961640 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4198169073 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.71D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000000 0.000000 -0.009487 Ang= -1.09 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=1714690. 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) = -111.868270508 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0093 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 -0.001122831 -0.003489846 0.000264259 2 1 0.002410143 0.002243392 -0.000539590 3 1 -0.001015032 0.000754185 -0.000576166 4 7 0.001116994 -0.001973705 0.002892477 5 1 0.001016772 0.000874203 -0.000364686 6 1 -0.002406046 0.001591771 -0.001676294 ------------------------------------------------------------------- Cartesian Forces: Max 0.003489846 RMS 0.001718314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003100906 RMS 0.001400046 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.57D-03 DEPred=-1.38D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 8.4853D-01 1.1684D+00 Trust test= 1.14D+00 RLast= 3.89D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47964 R2 -0.00170 0.47425 R3 -0.00646 -0.00138 0.50174 R4 -0.00170 -0.00263 -0.00138 0.47425 R5 0.00276 -0.00170 -0.00646 -0.00170 0.47964 A1 0.00269 0.00142 -0.01646 0.00142 0.00269 A2 0.00331 0.00471 0.02990 0.00471 0.00331 A3 -0.00070 0.00195 0.00798 0.00195 -0.00070 A4 -0.00070 0.00195 0.00798 0.00195 -0.00070 A5 0.00331 0.00471 0.02990 0.00471 0.00331 A6 0.00269 0.00142 -0.01646 0.00142 0.00269 D1 0.00059 0.00149 0.00314 0.00149 0.00059 D2 -0.00025 0.00269 0.02390 0.00269 -0.00025 D3 0.00143 0.00029 -0.01763 0.00029 0.00143 D4 0.00059 0.00149 0.00314 0.00149 0.00059 A1 A2 A3 A4 A5 A1 0.16108 A2 -0.01449 0.17141 A3 -0.00610 -0.00142 0.15856 A4 -0.00610 -0.00142 -0.00144 0.15856 A5 -0.01449 0.01141 -0.00142 -0.00142 0.17141 A6 0.00108 -0.01449 -0.00610 -0.00610 -0.01449 D1 -0.00316 -0.00183 -0.00155 -0.00155 -0.00183 D2 -0.00804 0.00990 0.00216 0.00216 0.00990 D3 0.00172 -0.01356 -0.00527 -0.00527 -0.01356 D4 -0.00316 -0.00183 -0.00155 -0.00155 -0.00183 A6 D1 D2 D3 D4 A6 0.16108 D1 -0.00316 0.01174 D2 -0.00804 0.00020 0.02054 D3 0.00172 -0.00261 -0.00720 0.01493 D4 -0.00316 -0.00121 0.00020 -0.00261 0.01174 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00778 0.06008 0.06174 0.16000 0.16000 Eigenvalues --- 0.16277 0.19506 0.47090 0.47688 0.47688 Eigenvalues --- 0.48137 0.51371 RFO step: Lambda=-3.42217302D-04 EMin= 7.77988833D-03 Quartic linear search produced a step of 0.37694. Iteration 1 RMS(Cart)= 0.05625927 RMS(Int)= 0.00196949 Iteration 2 RMS(Cart)= 0.00200161 RMS(Int)= 0.00021645 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00021645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021645 ClnCor: largest displacement from symmetrization is 4.62D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93933 -0.00310 0.00388 -0.00944 -0.00556 1.93377 R2 1.92137 -0.00056 0.00270 -0.00210 0.00060 1.92197 R3 2.71098 0.00079 0.00032 0.00535 0.00567 2.71665 R4 1.92137 -0.00056 0.00270 -0.00210 0.00060 1.92197 R5 1.93933 -0.00310 0.00388 -0.00944 -0.00556 1.93377 A1 1.86442 -0.00017 -0.00632 0.00156 -0.00516 1.85926 A2 1.95927 -0.00089 -0.01044 0.00270 -0.00792 1.95135 A3 1.86119 0.00127 -0.01005 0.01608 0.00583 1.86702 A4 1.86119 0.00127 -0.01005 0.01608 0.00583 1.86702 A5 1.95927 -0.00089 -0.01044 0.00270 -0.00792 1.95135 A6 1.86442 -0.00017 -0.00632 0.00156 -0.00516 1.85926 D1 -1.40122 -0.00101 -0.07102 -0.05739 -0.12841 -1.52963 D2 0.63489 -0.00093 -0.09145 -0.04427 -0.13539 0.49950 D3 2.84586 -0.00109 -0.05058 -0.07052 -0.12143 2.72443 D4 -1.40122 -0.00101 -0.07102 -0.05739 -0.12841 -1.52963 Item Value Threshold Converged? Maximum Force 0.003101 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.090651 0.001800 NO RMS Displacement 0.056136 0.001200 NO Predicted change in Energy=-2.928370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.918628 0.516294 0.722205 2 1 0 -5.289495 -0.405817 0.965784 3 1 0 -4.172136 0.359445 0.049475 4 7 0 -4.329253 1.171800 1.857817 5 1 0 -5.075372 1.677477 2.329001 6 1 0 -3.960089 0.499643 2.535375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023309 0.000000 3 H 1.017063 1.635157 0.000000 4 N 1.437590 2.051014 1.988644 0.000000 5 H 1.988644 2.498863 2.783753 1.017063 0.000000 6 H 2.051014 2.247396 2.498863 1.023309 1.635157 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.718795 -0.079910 2 1 0 0.234830 1.098887 0.840713 3 1 0 -0.951680 1.015690 -0.281343 4 7 0 0.000000 -0.718795 -0.079910 5 1 0 0.951680 -1.015690 -0.281343 6 1 0 -0.234830 -1.098887 0.840713 --------------------------------------------------------------------- Rotational constants (GHZ): 142.6642173 24.2660222 24.1577579 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3946706370 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.74D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003444 Ang= -0.39 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=1714690. 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) = -111.868615058 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0093 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 -0.000458416 -0.001925251 0.000842542 2 1 0.000456259 0.001521989 -0.000414403 3 1 -0.000217404 0.000900981 0.000432887 4 7 0.000454551 -0.001692214 0.001247561 5 1 0.000218447 0.000074606 -0.000996563 6 1 -0.000453437 0.001119889 -0.001112024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925251 RMS 0.000964330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635473 RMS 0.000773084 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.45D-04 DEPred=-2.93D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.4270D+00 7.7301D-01 Trust test= 1.18D+00 RLast= 2.58D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46778 R2 -0.00474 0.47372 R3 -0.00721 -0.00051 0.50615 R4 -0.00474 -0.00316 -0.00051 0.47372 R5 -0.00910 -0.00474 -0.00721 -0.00474 0.46778 A1 0.00948 0.00223 -0.01996 0.00223 0.00948 A2 0.00499 0.00426 0.02629 0.00426 0.00499 A3 0.00258 0.00379 0.01239 0.00379 0.00258 A4 0.00258 0.00379 0.01239 0.00379 0.00258 A5 0.00499 0.00426 0.02629 0.00426 0.00499 A6 0.00948 0.00223 -0.01996 0.00223 0.00948 D1 -0.00236 0.00049 0.00191 0.00049 -0.00236 D2 -0.00700 0.00086 0.02303 0.00086 -0.00700 D3 0.00228 0.00012 -0.01921 0.00012 0.00228 D4 -0.00236 0.00049 0.00191 0.00049 -0.00236 A1 A2 A3 A4 A5 A1 0.16067 A2 -0.01217 0.17428 A3 -0.01168 -0.00540 0.16163 A4 -0.01168 -0.00540 0.00163 0.16163 A5 -0.01217 0.01428 -0.00540 -0.00540 0.17428 A6 0.00067 -0.01217 -0.01168 -0.01168 -0.01217 D1 -0.00055 -0.00054 -0.00172 -0.00172 -0.00054 D2 -0.00378 0.01122 0.00360 0.00360 0.01122 D3 0.00268 -0.01231 -0.00705 -0.00705 -0.01231 D4 -0.00055 -0.00054 -0.00172 -0.00172 -0.00054 A6 D1 D2 D3 D4 A6 0.16067 D1 -0.00055 0.01125 D2 -0.00378 -0.00138 0.01675 D3 0.00268 -0.00202 -0.00655 0.01547 D4 -0.00055 -0.00170 -0.00138 -0.00202 0.01125 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00591 0.06047 0.06213 0.16000 0.16000 Eigenvalues --- 0.17867 0.19663 0.45266 0.47533 0.47688 Eigenvalues --- 0.47688 0.51729 RFO step: Lambda=-5.08597590D-05 EMin= 5.90543272D-03 Quartic linear search produced a step of 0.26638. Iteration 1 RMS(Cart)= 0.01929800 RMS(Int)= 0.00026620 Iteration 2 RMS(Cart)= 0.00026379 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000250 ClnCor: largest displacement from symmetrization is 5.55D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93377 -0.00164 -0.00148 -0.00322 -0.00470 1.92907 R2 1.92197 -0.00058 0.00016 -0.00132 -0.00116 1.92081 R3 2.71665 -0.00082 0.00151 -0.00252 -0.00101 2.71564 R4 1.92197 -0.00058 0.00016 -0.00132 -0.00116 1.92081 R5 1.93377 -0.00164 -0.00148 -0.00322 -0.00470 1.92907 A1 1.85926 0.00049 -0.00138 0.00623 0.00486 1.86412 A2 1.95135 0.00033 -0.00211 0.00440 0.00229 1.95364 A3 1.86702 -0.00075 0.00155 -0.00623 -0.00467 1.86235 A4 1.86702 -0.00075 0.00155 -0.00623 -0.00467 1.86235 A5 1.95135 0.00033 -0.00211 0.00440 0.00229 1.95364 A6 1.85926 0.00049 -0.00138 0.00623 0.00486 1.86412 D1 -1.52963 -0.00024 -0.03421 -0.01356 -0.04776 -1.57739 D2 0.49950 0.00008 -0.03607 -0.00741 -0.04348 0.45603 D3 2.72443 -0.00057 -0.03235 -0.01971 -0.05205 2.67238 D4 -1.52963 -0.00024 -0.03421 -0.01356 -0.04776 -1.57739 Item Value Threshold Converged? Maximum Force 0.001635 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.031686 0.001800 NO RMS Displacement 0.019311 0.001200 NO Predicted change in Energy=-3.814917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.922581 0.510675 0.727857 2 1 0 -5.276608 -0.416738 0.965864 3 1 0 -4.182575 0.376212 0.044132 4 7 0 -4.325314 1.164090 1.859866 5 1 0 -5.064902 1.690463 2.317152 6 1 0 -3.972994 0.494140 2.544785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020822 0.000000 3 H 1.016449 1.635625 0.000000 4 N 1.437054 2.050175 1.984444 0.000000 5 H 1.984444 2.512190 2.769906 1.016449 0.000000 6 H 2.050175 2.241004 2.512190 1.020822 1.635625 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.718527 -0.077344 2 1 0 0.214044 1.099868 0.845066 3 1 0 -0.946884 1.010696 -0.303657 4 7 0 0.000000 -0.718527 -0.077344 5 1 0 0.946884 -1.010696 -0.303657 6 1 0 -0.214044 -1.099868 0.845066 --------------------------------------------------------------------- Rotational constants (GHZ): 143.0370173 24.2547267 24.2318929 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4319962527 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.73D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001687 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=1714690. 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) = -111.868652353 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.000721908 -0.000204144 -0.000130752 2 1 -0.000075612 0.000102993 0.000056554 3 1 -0.000257962 -0.000028354 -0.000149226 4 7 -0.000722113 0.000012476 0.000241495 5 1 0.000258055 0.000114708 0.000099333 6 1 0.000075725 0.000002322 -0.000117403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722113 RMS 0.000276699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509228 RMS 0.000209558 Search for a local minimum. Step number 5 out of a maximum of 25 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 DE= -3.73D-05 DEPred=-3.81D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 9.65D-02 DXNew= 1.4270D+00 2.8948D-01 Trust test= 9.78D-01 RLast= 9.65D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46533 R2 -0.00665 0.47281 R3 -0.00640 -0.00069 0.50716 R4 -0.00665 -0.00407 -0.00069 0.47281 R5 -0.01155 -0.00665 -0.00640 -0.00665 0.46533 A1 0.01557 0.00439 -0.01831 0.00439 0.01557 A2 0.00625 0.00481 0.02641 0.00481 0.00625 A3 0.01412 0.00675 0.01743 0.00675 0.01412 A4 0.01412 0.00675 0.01743 0.00675 0.01412 A5 0.00625 0.00481 0.02641 0.00481 0.00625 A6 0.01557 0.00439 -0.01831 0.00439 0.01557 D1 -0.00279 0.00012 0.00207 0.00012 -0.00279 D2 -0.00874 0.00013 0.02265 0.00013 -0.00874 D3 0.00316 0.00011 -0.01851 0.00011 0.00316 D4 -0.00279 0.00012 0.00207 0.00012 -0.00279 A1 A2 A3 A4 A5 A1 0.15712 A2 -0.01340 0.17398 A3 -0.01317 -0.00703 0.17166 A4 -0.01317 -0.00703 0.01166 0.17166 A5 -0.01340 0.01398 -0.00703 -0.00703 0.17398 A6 -0.00288 -0.01340 -0.01317 -0.01317 -0.01340 D1 0.00066 -0.00029 0.00058 0.00058 -0.00029 D2 -0.00229 0.01168 0.00504 0.00504 0.01168 D3 0.00361 -0.01226 -0.00387 -0.00387 -0.01226 D4 0.00066 -0.00029 0.00058 0.00058 -0.00029 A6 D1 D2 D3 D4 A6 0.15712 D1 0.00066 0.01118 D2 -0.00229 -0.00171 0.01623 D3 0.00361 -0.00182 -0.00669 0.01599 D4 0.00066 -0.00177 -0.00171 -0.00182 0.01118 ITU= 1 1 1 1 0 Eigenvalues --- 0.00566 0.05930 0.06043 0.16000 0.16000 Eigenvalues --- 0.19260 0.19980 0.44727 0.47615 0.47688 Eigenvalues --- 0.47688 0.51834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.72484938D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93514 0.06486 Iteration 1 RMS(Cart)= 0.00141964 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 ClnCor: largest displacement from symmetrization is 3.90D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92907 -0.00005 0.00030 -0.00062 -0.00031 1.92876 R2 1.92081 -0.00008 0.00008 -0.00038 -0.00031 1.92050 R3 2.71564 0.00007 0.00007 -0.00035 -0.00028 2.71535 R4 1.92081 -0.00008 0.00008 -0.00038 -0.00031 1.92050 R5 1.92907 -0.00005 0.00030 -0.00062 -0.00031 1.92876 A1 1.86412 -0.00003 -0.00032 0.00174 0.00142 1.86554 A2 1.95364 -0.00010 -0.00015 0.00004 -0.00011 1.95353 A3 1.86235 0.00051 0.00030 0.00297 0.00327 1.86562 A4 1.86235 0.00051 0.00030 0.00297 0.00327 1.86562 A5 1.95364 -0.00010 -0.00015 0.00004 -0.00011 1.95353 A6 1.86412 -0.00003 -0.00032 0.00174 0.00142 1.86554 D1 -1.57739 0.00001 0.00310 -0.00207 0.00102 -1.57637 D2 0.45603 0.00023 0.00282 0.00182 0.00464 0.46067 D3 2.67238 -0.00020 0.00338 -0.00597 -0.00260 2.66978 D4 -1.57739 0.00001 0.00310 -0.00207 0.00102 -1.57637 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.002730 0.001800 NO RMS Displacement 0.001418 0.001200 NO Predicted change in Energy=-2.474246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.921370 0.509984 0.727714 2 1 0 -5.276788 -0.416707 0.965753 3 1 0 -4.182726 0.375890 0.042687 4 7 0 -4.326526 1.163871 1.860535 5 1 0 -5.064750 1.691553 2.318154 6 1 0 -3.972814 0.494251 2.544814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020657 0.000000 3 H 1.016287 1.636225 0.000000 4 N 1.436903 2.049844 1.986495 0.000000 5 H 1.986495 2.513705 2.772488 1.016287 0.000000 6 H 2.049844 2.241345 2.513705 1.020657 1.636225 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.718452 -0.077169 2 1 0 0.216159 1.099628 0.844634 3 1 0 -0.945505 1.013751 -0.304450 4 7 0 0.000000 -0.718452 -0.077169 5 1 0 0.945505 -1.013751 -0.304450 6 1 0 -0.216159 -1.099628 0.844634 --------------------------------------------------------------------- Rotational constants (GHZ): 143.2061281 24.2466604 24.2261435 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4322461201 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.74D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000491 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1714690. 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) = -111.868654890 A.U. after 7 cycles NFock= 7 Conv=0.21D-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 0.000164922 0.000091932 0.000247306 2 1 -0.000048253 0.000024487 -0.000016788 3 1 -0.000011495 0.000042970 0.000045541 4 7 -0.000165003 -0.000168074 -0.000203312 5 1 0.000011522 -0.000018011 -0.000059961 6 1 0.000048307 0.000026697 -0.000012785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247306 RMS 0.000107534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333760 RMS 0.000095647 Search for a local minimum. Step number 6 out of a maximum of 25 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= -2.54D-06 DEPred=-2.47D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.50D-03 DXNew= 1.4270D+00 2.2502D-02 Trust test= 1.03D+00 RLast= 7.50D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46503 R2 -0.00798 0.47120 R3 -0.01566 -0.00497 0.53715 R4 -0.00798 -0.00568 -0.00497 0.47120 R5 -0.01186 -0.00798 -0.01566 -0.00798 0.46503 A1 0.02111 0.00854 -0.02137 0.00854 0.02111 A2 0.01009 0.00672 0.01509 0.00672 0.01009 A3 0.01550 0.01195 0.05575 0.01195 0.01550 A4 0.01550 0.01195 0.05575 0.01195 0.01550 A5 0.01009 0.00672 0.01509 0.00672 0.01009 A6 0.02111 0.00854 -0.02137 0.00854 0.02111 D1 -0.00252 0.00024 0.00088 0.00024 -0.00252 D2 -0.01111 -0.00033 0.03453 -0.00033 -0.01111 D3 0.00607 0.00080 -0.03277 0.00080 0.00607 D4 -0.00252 0.00024 0.00088 0.00024 -0.00252 A1 A2 A3 A4 A5 A1 0.15166 A2 -0.01302 0.17783 A3 -0.03203 -0.02169 0.17184 A4 -0.03203 -0.02169 0.01184 0.17184 A5 -0.01302 0.01783 -0.02169 -0.02169 0.17783 A6 -0.00834 -0.01302 -0.03203 -0.03203 -0.01302 D1 0.00072 0.00010 -0.00081 -0.00081 0.00010 D2 -0.00622 0.00710 0.01189 0.01189 0.00710 D3 0.00766 -0.00689 -0.01351 -0.01351 -0.00689 D4 0.00072 0.00010 -0.00081 -0.00081 0.00010 A6 D1 D2 D3 D4 A6 0.15166 D1 0.00072 0.01123 D2 -0.00622 -0.00203 0.02097 D3 0.00766 -0.00140 -0.01208 0.02222 D4 0.00072 -0.00172 -0.00203 -0.00140 0.01123 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00592 0.04673 0.06016 0.16000 0.16000 Eigenvalues --- 0.18675 0.22950 0.44336 0.47591 0.47688 Eigenvalues --- 0.47688 0.56628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.29056975D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02632 -0.02726 0.00094 Iteration 1 RMS(Cart)= 0.00096175 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 4.74D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92876 -0.00001 0.00000 -0.00006 -0.00006 1.92870 R2 1.92050 -0.00004 -0.00001 -0.00015 -0.00016 1.92035 R3 2.71535 -0.00033 -0.00001 -0.00081 -0.00082 2.71454 R4 1.92050 -0.00004 -0.00001 -0.00015 -0.00016 1.92035 R5 1.92876 -0.00001 0.00000 -0.00006 -0.00006 1.92870 A1 1.86554 0.00003 0.00003 0.00057 0.00060 1.86614 A2 1.95353 0.00007 -0.00001 0.00054 0.00053 1.95407 A3 1.86562 -0.00006 0.00009 0.00015 0.00024 1.86585 A4 1.86562 -0.00006 0.00009 0.00015 0.00024 1.86585 A5 1.95353 0.00007 -0.00001 0.00054 0.00053 1.95407 A6 1.86554 0.00003 0.00003 0.00057 0.00060 1.86614 D1 -1.57637 0.00001 0.00007 0.00191 0.00198 -1.57438 D2 0.46067 0.00005 0.00016 0.00298 0.00314 0.46381 D3 2.66978 -0.00003 -0.00002 0.00085 0.00083 2.67061 D4 -1.57637 0.00001 0.00007 0.00191 0.00198 -1.57438 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.001907 0.001800 NO RMS Displacement 0.000962 0.001200 YES Predicted change in Energy=-2.736799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.921013 0.509981 0.727802 2 1 0 -5.277796 -0.416226 0.965542 3 1 0 -4.182230 0.375585 0.043108 4 7 0 -4.326884 1.163793 1.860493 5 1 0 -5.065247 1.691037 2.318207 6 1 0 -3.971805 0.494672 2.544503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020624 0.000000 3 H 1.016203 1.636495 0.000000 4 N 1.436471 2.049789 1.986224 0.000000 5 H 1.986224 2.513054 2.772402 1.016203 0.000000 6 H 2.049789 2.242425 2.513054 1.020624 1.636495 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.718235 -0.077154 2 1 0 0.217552 1.099904 0.844082 3 1 0 -0.945454 1.013741 -0.304007 4 7 0 0.000000 -0.718235 -0.077154 5 1 0 0.945454 -1.013741 -0.304007 6 1 0 -0.217552 -1.099904 0.844082 --------------------------------------------------------------------- Rotational constants (GHZ): 143.2448382 24.2588725 24.2336896 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4390088845 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.73D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000111 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1714690. 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) = -111.868655269 A.U. after 6 cycles NFock= 6 Conv=0.66D-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 0.000070031 0.000087077 0.000149543 2 1 -0.000018009 -0.000012430 -0.000014224 3 1 0.000005483 0.000005413 0.000003352 4 7 -0.000070030 -0.000085955 -0.000150192 5 1 -0.000005477 -0.000000191 -0.000006369 6 1 0.000018002 0.000006086 0.000017889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150192 RMS 0.000062895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169617 RMS 0.000046875 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.79D-07 DEPred=-2.74D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.53D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46805 R2 -0.00462 0.47431 R3 -0.01392 -0.01247 0.42336 R4 -0.00462 -0.00258 -0.01247 0.47431 R5 -0.00883 -0.00462 -0.01392 -0.00462 0.46805 A1 0.02095 0.00932 -0.00391 0.00932 0.02095 A2 0.01123 0.01042 0.04544 0.01042 0.01123 A3 0.01668 0.01245 0.05151 0.01245 0.01668 A4 0.01668 0.01245 0.05151 0.01245 0.01668 A5 0.01123 0.01042 0.04544 0.01042 0.01123 A6 0.02095 0.00932 -0.00391 0.00932 0.02095 D1 -0.00298 -0.00003 0.00346 -0.00003 -0.00298 D2 -0.01559 -0.00439 0.03833 -0.00439 -0.01559 D3 0.00964 0.00432 -0.03141 0.00432 0.00964 D4 -0.00298 -0.00003 0.00346 -0.00003 -0.00298 A1 A2 A3 A4 A5 A1 0.14674 A2 -0.01953 0.16955 A3 -0.03029 -0.01997 0.17291 A4 -0.03029 -0.01997 0.01291 0.17291 A5 -0.01953 0.00955 -0.01997 -0.01997 0.16955 A6 -0.01326 -0.01953 -0.03029 -0.03029 -0.01953 D1 0.00030 -0.00082 -0.00085 -0.00085 -0.00082 D2 -0.00504 0.00529 0.00976 0.00976 0.00529 D3 0.00563 -0.00692 -0.01146 -0.01146 -0.00692 D4 0.00030 -0.00082 -0.00085 -0.00085 -0.00082 A6 D1 D2 D3 D4 A6 0.14674 D1 0.00030 0.01123 D2 -0.00504 -0.00153 0.02548 D3 0.00563 -0.00191 -0.01559 0.02471 D4 0.00030 -0.00172 -0.00153 -0.00191 0.01123 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00565 0.04066 0.06007 0.16000 0.16000 Eigenvalues --- 0.17439 0.22419 0.44376 0.47487 0.47688 Eigenvalues --- 0.47688 0.47920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.40288485D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.62785 -0.63758 0.00994 -0.00020 Iteration 1 RMS(Cart)= 0.00050216 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 3.15D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92870 0.00001 -0.00004 0.00005 0.00001 1.92871 R2 1.92035 0.00000 -0.00010 0.00005 -0.00004 1.92030 R3 2.71454 -0.00017 -0.00051 -0.00018 -0.00069 2.71384 R4 1.92035 0.00000 -0.00010 0.00005 -0.00004 1.92030 R5 1.92870 0.00001 -0.00004 0.00005 0.00001 1.92871 A1 1.86614 0.00000 0.00036 -0.00013 0.00024 1.86638 A2 1.95407 0.00004 0.00034 0.00013 0.00046 1.95453 A3 1.86585 -0.00002 0.00012 0.00010 0.00022 1.86607 A4 1.86585 -0.00002 0.00012 0.00010 0.00022 1.86607 A5 1.95407 0.00004 0.00034 0.00013 0.00046 1.95453 A6 1.86614 0.00000 0.00036 -0.00013 0.00024 1.86638 D1 -1.57438 0.00000 0.00123 -0.00032 0.00091 -1.57347 D2 0.46381 0.00001 0.00192 -0.00034 0.00158 0.46539 D3 2.67061 -0.00001 0.00054 -0.00030 0.00024 2.67085 D4 -1.57438 0.00000 0.00123 -0.00032 0.00091 -1.57347 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-8.380025D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0206 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0162 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4365 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0162 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.922 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.9598 -DE/DX = 0.0 ! ! A3 A(3,1,4) 106.9055 -DE/DX = 0.0 ! ! A4 A(1,4,5) 106.9055 -DE/DX = 0.0 ! ! A5 A(1,4,6) 111.9598 -DE/DX = 0.0 ! ! A6 A(5,4,6) 106.922 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -90.2054 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 26.5743 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 153.0149 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -90.2054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.921013 0.509981 0.727802 2 1 0 -5.277796 -0.416226 0.965542 3 1 0 -4.182230 0.375585 0.043108 4 7 0 -4.326884 1.163793 1.860493 5 1 0 -5.065247 1.691037 2.318207 6 1 0 -3.971805 0.494672 2.544503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020624 0.000000 3 H 1.016203 1.636495 0.000000 4 N 1.436471 2.049789 1.986224 0.000000 5 H 1.986224 2.513054 2.772402 1.016203 0.000000 6 H 2.049789 2.242425 2.513054 1.020624 1.636495 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.718235 -0.077154 2 1 0 0.217552 1.099904 0.844082 3 1 0 -0.945454 1.013741 -0.304007 4 7 0 0.000000 -0.718235 -0.077154 5 1 0 0.945454 -1.013741 -0.304007 6 1 0 -0.217552 -1.099904 0.844082 --------------------------------------------------------------------- Rotational constants (GHZ): 143.2448382 24.2588725 24.2336896 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33435 -14.33422 -0.93792 -0.74214 -0.49267 Alpha occ. eigenvalues -- -0.47895 -0.44100 -0.24484 -0.23995 Alpha virt. eigenvalues -- 0.07679 0.10569 0.15456 0.17541 0.23233 Alpha virt. eigenvalues -- 0.67834 0.67925 0.69475 0.71599 0.73225 Alpha virt. eigenvalues -- 0.84530 0.85016 0.89014 0.89070 0.92586 Alpha virt. eigenvalues -- 1.07862 1.25621 1.36244 1.37663 1.78817 Alpha virt. eigenvalues -- 1.79833 1.91077 2.06685 2.09027 2.20675 Alpha virt. eigenvalues -- 2.22659 2.26305 2.38228 2.46084 2.54347 Alpha virt. eigenvalues -- 2.66501 2.75244 2.77783 2.94368 3.04528 Alpha virt. eigenvalues -- 3.26595 3.29851 3.34735 3.55361 3.76688 Alpha virt. eigenvalues -- 4.07739 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.33435 -14.33422 -0.93792 -0.74214 -0.49267 1 1 N 1S 0.70198 0.70201 -0.14731 -0.13502 0.01156 2 2S 0.02450 0.02432 0.30680 0.28776 -0.03140 3 2PX -0.00063 -0.00059 -0.03336 -0.08018 0.07939 4 2PY -0.00056 -0.00024 -0.09217 0.10646 0.21551 5 2PZ 0.00068 0.00066 0.04246 0.06043 0.28685 6 3S 0.00259 0.00249 0.26590 0.33468 -0.03604 7 3PX 0.00013 0.00015 -0.01496 -0.03211 0.02174 8 3PY 0.00031 0.00023 -0.02500 0.02594 0.08919 9 3PZ -0.00010 -0.00027 0.02067 0.03238 0.13265 10 4XX -0.00560 -0.00566 -0.01038 -0.00143 -0.00680 11 4YY -0.00575 -0.00575 0.01182 -0.01959 -0.01526 12 4ZZ -0.00561 -0.00567 -0.01019 -0.00225 0.02171 13 4XY -0.00002 -0.00004 -0.00048 -0.00199 0.00008 14 4XZ 0.00007 0.00002 0.00092 0.00166 -0.00266 15 4YZ 0.00007 0.00003 -0.00183 0.00572 -0.00230 16 2 H 1S 0.00003 0.00020 0.08810 0.13098 0.20055 17 2S -0.00033 -0.00032 0.00399 0.02875 0.13916 18 3PX 0.00005 0.00004 -0.00350 -0.00526 -0.00201 19 3PY 0.00009 0.00003 -0.00567 -0.00324 -0.00214 20 3PZ 0.00015 0.00009 -0.01050 -0.01252 -0.00756 21 3 H 1S 0.00008 0.00016 0.08728 0.13716 -0.05809 22 2S -0.00043 -0.00022 0.00244 0.02994 -0.03935 23 3PX -0.00015 -0.00009 0.01086 0.01345 -0.00178 24 3PY 0.00010 -0.00001 -0.00441 -0.00186 0.00638 25 3PZ -0.00006 -0.00003 0.00367 0.00522 0.00616 26 4 N 1S 0.70198 -0.70201 -0.14731 0.13502 0.01156 27 2S 0.02450 -0.02432 0.30680 -0.28776 -0.03140 28 2PX 0.00063 -0.00059 0.03336 -0.08018 -0.07939 29 2PY 0.00056 -0.00024 0.09217 0.10646 -0.21551 30 2PZ 0.00068 -0.00066 0.04246 -0.06043 0.28685 31 3S 0.00259 -0.00249 0.26590 -0.33468 -0.03604 32 3PX -0.00013 0.00015 0.01496 -0.03211 -0.02174 33 3PY -0.00031 0.00023 0.02500 0.02594 -0.08919 34 3PZ -0.00010 0.00027 0.02067 -0.03238 0.13265 35 4XX -0.00560 0.00566 -0.01038 0.00143 -0.00680 36 4YY -0.00575 0.00575 0.01182 0.01959 -0.01526 37 4ZZ -0.00561 0.00567 -0.01019 0.00225 0.02171 38 4XY -0.00002 0.00004 -0.00048 0.00199 0.00008 39 4XZ -0.00007 0.00002 -0.00092 0.00166 0.00266 40 4YZ -0.00007 0.00003 0.00183 0.00572 0.00230 41 5 H 1S 0.00008 -0.00016 0.08728 -0.13716 -0.05809 42 2S -0.00043 0.00022 0.00244 -0.02994 -0.03935 43 3PX 0.00015 -0.00009 -0.01086 0.01345 0.00178 44 3PY -0.00010 -0.00001 0.00441 -0.00186 -0.00638 45 3PZ -0.00006 0.00003 0.00367 -0.00522 0.00616 46 6 H 1S 0.00003 -0.00020 0.08810 -0.13098 0.20055 47 2S -0.00033 0.00032 0.00399 -0.02875 0.13916 48 3PX -0.00005 0.00004 0.00350 -0.00526 0.00201 49 3PY -0.00009 0.00003 0.00567 -0.00324 0.00214 50 3PZ 0.00015 -0.00009 -0.01050 0.01252 -0.00756 6 7 8 9 10 O O O O V Eigenvalues -- -0.47895 -0.44100 -0.24484 -0.23995 0.07679 1 1 N 1S -0.01908 -0.00268 0.05584 -0.04042 -0.07693 2 2S 0.04408 0.00272 -0.12784 0.08145 0.11060 3 2PX 0.30691 -0.18510 -0.19336 0.32321 -0.05046 4 2PY 0.02559 0.33362 -0.05432 0.16825 0.12543 5 2PZ 0.15821 -0.11455 0.34271 -0.20717 0.13877 6 3S 0.04942 0.00250 -0.22091 0.20186 1.05871 7 3PX 0.15284 -0.08896 -0.17541 0.24398 -0.15926 8 3PY 0.01686 0.16625 -0.09186 0.12389 0.26063 9 3PZ 0.06226 -0.06167 0.24675 -0.18877 0.28997 10 4XX -0.01782 0.02162 -0.00007 -0.01566 -0.02287 11 4YY 0.00085 -0.01804 0.00241 0.00049 -0.01596 12 4ZZ 0.01448 -0.00272 0.01607 -0.00228 -0.02250 13 4XY -0.00977 -0.01475 0.01411 0.00705 -0.00506 14 4XZ 0.00452 0.00101 -0.01260 0.01290 -0.00150 15 4YZ 0.00851 0.01182 0.01075 0.01755 -0.00058 16 2 H 1S 0.15579 -0.00706 0.13905 0.03358 -0.05326 17 2S 0.10762 -0.00657 0.16022 0.04571 -0.95709 18 3PX 0.00482 -0.00471 -0.00848 0.00993 -0.00017 19 3PY -0.00405 0.00815 -0.00233 0.00583 0.00215 20 3PZ -0.00650 -0.00258 0.00341 -0.00647 -0.00800 21 3 H 1S -0.16531 0.19369 -0.02218 -0.11623 -0.03013 22 2S -0.10584 0.14326 -0.01696 -0.10937 -0.58434 23 3PX -0.00467 0.00815 -0.00582 0.00345 0.00539 24 3PY 0.00464 0.00370 -0.00284 0.00419 0.00260 25 3PZ 0.00027 0.00129 0.01049 -0.00875 0.00160 26 4 N 1S 0.01908 -0.00268 -0.05584 -0.04042 -0.07693 27 2S -0.04408 0.00272 0.12784 0.08145 0.11060 28 2PX 0.30691 0.18510 -0.19336 -0.32321 0.05046 29 2PY 0.02559 -0.33362 -0.05432 -0.16825 -0.12543 30 2PZ -0.15821 -0.11455 -0.34271 -0.20717 0.13877 31 3S -0.04942 0.00250 0.22091 0.20186 1.05871 32 3PX 0.15284 0.08896 -0.17541 -0.24398 0.15926 33 3PY 0.01686 -0.16625 -0.09186 -0.12389 -0.26063 34 3PZ -0.06226 -0.06167 -0.24675 -0.18877 0.28997 35 4XX 0.01782 0.02162 0.00007 -0.01566 -0.02287 36 4YY -0.00085 -0.01804 -0.00241 0.00049 -0.01596 37 4ZZ -0.01448 -0.00272 -0.01607 -0.00228 -0.02250 38 4XY 0.00977 -0.01475 -0.01411 0.00705 -0.00506 39 4XZ 0.00452 -0.00101 -0.01260 -0.01290 0.00150 40 4YZ 0.00851 -0.01182 0.01075 -0.01755 0.00058 41 5 H 1S 0.16531 0.19369 0.02218 -0.11623 -0.03013 42 2S 0.10584 0.14326 0.01696 -0.10937 -0.58434 43 3PX -0.00467 -0.00815 -0.00582 -0.00345 -0.00539 44 3PY 0.00464 -0.00370 -0.00284 -0.00419 -0.00260 45 3PZ -0.00027 0.00129 -0.01049 -0.00875 0.00160 46 6 H 1S -0.15579 -0.00706 -0.13905 0.03358 -0.05326 47 2S -0.10762 -0.00657 -0.16022 0.04571 -0.95709 48 3PX 0.00482 0.00471 -0.00848 -0.00993 0.00017 49 3PY -0.00405 -0.00815 -0.00233 -0.00583 -0.00215 50 3PZ 0.00650 -0.00258 -0.00341 -0.00647 -0.00800 11 12 13 14 15 V V V V V Eigenvalues -- 0.10569 0.15456 0.17541 0.23233 0.67834 1 1 N 1S -0.10589 0.01661 -0.02061 0.04596 0.00382 2 2S 0.14964 -0.03178 0.03653 -0.10790 0.09165 3 2PX -0.11137 0.23521 0.21240 -0.02164 -0.30864 4 2PY -0.09336 -0.00431 -0.10855 0.45136 -0.44306 5 2PZ 0.09113 0.17058 0.21483 0.12119 0.38078 6 3S 1.46843 -0.24306 0.26161 -0.44851 -0.94468 7 3PX -0.26518 0.62761 0.44752 -0.02157 0.31302 8 3PY -0.21722 -0.02754 -0.25518 1.09416 1.14135 9 3PZ 0.22250 0.36964 0.55019 0.31107 -0.32757 10 4XX -0.02081 0.00092 -0.00882 -0.01482 0.03789 11 4YY -0.03833 -0.00009 -0.00821 0.02186 -0.09160 12 4ZZ -0.02122 0.00516 0.01135 -0.00495 -0.02630 13 4XY 0.00680 0.00282 -0.01002 -0.00879 0.00361 14 4XZ -0.00614 0.00163 0.00193 -0.01189 -0.02827 15 4YZ -0.00153 -0.01048 -0.00161 0.01546 -0.02005 16 2 H 1S -0.04530 -0.06236 -0.03776 -0.04388 -0.24959 17 2S -0.71978 -0.73587 -0.98810 -0.75580 0.12648 18 3PX -0.00217 0.00551 0.00180 -0.00500 -0.00899 19 3PY -0.00771 -0.00017 -0.00630 0.01491 -0.04199 20 3PZ -0.00372 -0.00301 0.00095 -0.00494 -0.02715 21 3 H 1S -0.06711 0.06071 0.06460 -0.04676 0.05837 22 2S -0.86881 1.13533 1.00966 -0.16000 -0.03076 23 3PX 0.00418 -0.00338 -0.00227 0.00404 0.00565 24 3PY -0.00770 -0.00280 -0.00057 0.01353 -0.00396 25 3PZ 0.00211 0.00340 0.00312 0.00461 0.02337 26 4 N 1S 0.10589 0.01661 0.02061 -0.04596 -0.00382 27 2S -0.14964 -0.03178 -0.03653 0.10790 -0.09165 28 2PX -0.11137 -0.23521 0.21240 -0.02164 -0.30864 29 2PY -0.09336 0.00431 -0.10855 0.45136 -0.44306 30 2PZ -0.09113 0.17058 -0.21483 -0.12119 -0.38078 31 3S -1.46843 -0.24306 -0.26161 0.44851 0.94468 32 3PX -0.26518 -0.62761 0.44752 -0.02157 0.31302 33 3PY -0.21722 0.02754 -0.25518 1.09416 1.14135 34 3PZ -0.22250 0.36964 -0.55019 -0.31107 0.32757 35 4XX 0.02081 0.00092 0.00882 0.01482 -0.03789 36 4YY 0.03833 -0.00009 0.00821 -0.02186 0.09160 37 4ZZ 0.02122 0.00516 -0.01135 0.00495 0.02630 38 4XY -0.00680 0.00282 0.01002 0.00879 -0.00361 39 4XZ -0.00614 -0.00163 0.00193 -0.01189 -0.02827 40 4YZ -0.00153 0.01048 -0.00161 0.01546 -0.02005 41 5 H 1S 0.06711 0.06071 -0.06460 0.04676 -0.05837 42 2S 0.86881 1.13533 -1.00966 0.16000 0.03076 43 3PX 0.00418 0.00338 -0.00227 0.00404 0.00565 44 3PY -0.00770 0.00280 -0.00057 0.01353 -0.00396 45 3PZ -0.00211 0.00340 -0.00312 -0.00461 -0.02337 46 6 H 1S 0.04530 -0.06236 0.03776 0.04388 0.24959 47 2S 0.71978 -0.73587 0.98810 0.75580 -0.12648 48 3PX -0.00217 -0.00551 0.00180 -0.00500 -0.00899 49 3PY -0.00771 0.00017 -0.00630 0.01491 -0.04199 50 3PZ 0.00372 -0.00301 -0.00095 0.00494 0.02715 16 17 18 19 20 V V V V V Eigenvalues -- 0.67925 0.69475 0.71599 0.73225 0.84530 1 1 N 1S 0.00827 -0.01681 -0.02596 -0.01735 -0.00740 2 2S 0.13300 0.10275 0.23108 -0.04539 0.12259 3 2PX 0.11165 0.26582 0.14444 -0.46219 0.34760 4 2PY -0.50772 0.17086 -0.27848 0.03601 -0.27008 5 2PZ -0.00719 -0.40318 -0.08409 0.18157 -0.27523 6 3S 0.13130 -0.01994 -0.65166 0.02298 -0.46862 7 3PX -0.33987 -0.10330 -0.35555 0.87453 -0.39832 8 3PY 0.75879 -0.10136 0.84317 0.04458 1.08566 9 3PZ 0.07158 0.54401 -0.06240 -0.00915 0.87391 10 4XX -0.00510 0.10393 -0.05689 -0.02275 0.12861 11 4YY 0.17316 0.01116 -0.02305 -0.01933 -0.02875 12 4ZZ -0.01724 -0.04690 0.10196 -0.10903 -0.03966 13 4XY -0.01377 -0.01285 0.09220 0.01460 -0.08759 14 4XZ -0.01595 -0.00182 -0.05041 -0.05399 -0.03522 15 4YZ -0.01029 -0.05350 0.00885 -0.09844 0.00034 16 2 H 1S -0.22232 -0.44406 0.12284 -0.50296 -0.42593 17 2S 0.06984 0.12149 -0.23205 0.27517 -0.12324 18 3PX -0.00986 0.02205 -0.02607 -0.00970 -0.00231 19 3PY 0.03139 -0.02463 0.00707 -0.02209 0.03036 20 3PZ 0.00467 0.00005 0.01361 -0.04740 0.00031 21 3 H 1S -0.20401 0.23718 -0.64277 -0.01470 0.23314 22 2S -0.02701 -0.19290 0.23129 0.21372 -0.63873 23 3PX -0.01853 -0.02188 0.02812 0.05824 -0.06556 24 3PY 0.04994 0.02227 -0.04811 -0.04353 0.01360 25 3PZ 0.00672 0.00909 -0.00505 0.03895 0.03413 26 4 N 1S 0.00827 -0.01681 0.02596 -0.01735 0.00740 27 2S 0.13300 0.10275 -0.23108 -0.04539 -0.12259 28 2PX -0.11165 -0.26582 0.14444 0.46219 0.34760 29 2PY 0.50772 -0.17086 -0.27848 -0.03601 -0.27008 30 2PZ -0.00719 -0.40318 0.08409 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0.00000 32 3PX 0.00000 0.00000 0.18793 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.11011 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.18847 35 4XX -0.00054 -0.00719 0.00000 0.00000 0.00000 36 4YY -0.00073 -0.00266 0.00000 0.00000 0.00000 37 4ZZ -0.00052 -0.00807 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00177 0.02837 0.08380 0.00683 0.00531 42 2S -0.00003 -0.00037 0.03505 0.00250 0.00223 43 3PX -0.00039 0.00484 0.00142 0.00102 0.00080 44 3PY -0.00002 0.00022 0.00099 0.00078 0.00000 45 3PZ -0.00001 0.00006 0.00112 0.00000 0.00184 46 6 H 1S -0.00166 0.02576 0.00489 0.01177 0.07883 47 2S 0.00028 -0.00584 0.00221 0.00470 0.03695 48 3PX -0.00001 0.00006 0.00185 0.00000 0.00096 49 3PY -0.00004 0.00047 0.00001 0.00050 0.00165 50 3PZ -0.00036 0.00450 0.00071 0.00153 0.00091 31 32 33 34 35 31 3S 0.55203 32 3PX 0.00000 0.24659 33 3PY 0.00000 0.00000 0.12193 34 3PZ 0.00000 0.00000 0.00000 0.24654 35 4XX -0.00938 0.00000 0.00000 0.00000 0.00250 36 4YY -0.00446 0.00000 0.00000 0.00000 -0.00023 37 4ZZ -0.01016 0.00000 0.00000 0.00000 -0.00017 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.03654 0.07616 0.00426 0.00179 0.00764 42 2S -0.01564 0.05449 0.00226 0.00076 0.00612 43 3PX 0.00366 0.00001 0.00037 0.00032 0.00006 44 3PY 0.00004 0.00037 0.00090 -0.00003 0.00003 45 3PZ -0.00015 0.00054 -0.00005 0.00236 0.00002 46 6 H 1S 0.03539 0.00167 0.00493 0.07066 -0.00189 47 2S -0.02132 0.00049 0.00190 0.05585 -0.00290 48 3PX -0.00014 0.00237 -0.00005 0.00047 -0.00003 49 3PY 0.00016 -0.00003 0.00082 0.00063 -0.00003 50 3PZ 0.00350 0.00031 0.00051 -0.00001 -0.00011 36 37 38 39 40 36 4YY 0.00231 37 4ZZ -0.00016 0.00225 38 4XY 0.00000 0.00000 0.00113 39 4XZ 0.00000 0.00000 0.00000 0.00071 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 41 5 H 1S -0.00158 -0.00178 0.00093 -0.00035 0.00005 42 2S -0.00210 -0.00221 0.00015 -0.00007 0.00002 43 3PX -0.00010 -0.00012 0.00007 0.00004 -0.00002 44 3PY -0.00002 -0.00002 0.00005 -0.00001 -0.00001 45 3PZ -0.00001 -0.00003 -0.00001 0.00013 0.00000 46 6 H 1S -0.00154 0.00670 0.00005 -0.00021 0.00148 47 2S -0.00156 0.00611 0.00003 -0.00006 0.00028 48 3PX -0.00002 0.00002 0.00000 0.00013 -0.00001 49 3PY -0.00001 0.00006 0.00000 -0.00002 0.00004 50 3PZ -0.00012 0.00003 -0.00002 0.00004 0.00009 41 42 43 44 45 41 5 H 1S 0.21730 42 2S 0.08550 0.09285 43 3PX 0.00000 0.00000 0.00087 44 3PY 0.00000 0.00000 0.00000 0.00025 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00053 46 6 H 1S -0.00132 -0.01024 0.00005 0.00000 0.00019 47 2S -0.01190 -0.02280 -0.00019 0.00001 0.00038 48 3PX 0.00020 0.00037 0.00000 0.00000 0.00001 49 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00005 -0.00014 0.00002 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21984 47 2S 0.09565 0.11919 48 3PX 0.00000 0.00000 0.00052 49 3PY 0.00000 0.00000 0.00000 0.00034 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00085 Gross orbital populations: 1 1 1 N 1S 1.99192 2 2S 0.79360 3 2PX 0.88201 4 2PY 0.68807 5 2PZ 0.88522 6 3S 0.85736 7 3PX 0.54018 8 3PY 0.30793 9 3PZ 0.54068 10 4XX -0.00905 11 4YY 0.00602 12 4ZZ -0.01124 13 4XY 0.00765 14 4XZ 0.00034 15 4YZ 0.00888 16 2 H 1S 0.52651 17 2S 0.21820 18 3PX 0.00661 19 3PY 0.00506 20 3PZ 0.01208 21 3 H 1S 0.52292 22 2S 0.19559 23 3PX 0.01254 24 3PY 0.00407 25 3PZ 0.00685 26 4 N 1S 1.99192 27 2S 0.79360 28 2PX 0.88201 29 2PY 0.68807 30 2PZ 0.88522 31 3S 0.85736 32 3PX 0.54018 33 3PY 0.30793 34 3PZ 0.54068 35 4XX -0.00905 36 4YY 0.00602 37 4ZZ -0.01124 38 4XY 0.00765 39 4XZ 0.00034 40 4YZ 0.00888 41 5 H 1S 0.52292 42 2S 0.19559 43 3PX 0.01254 44 3PY 0.00407 45 3PZ 0.00685 46 6 H 1S 0.52651 47 2S 0.21820 48 3PX 0.00661 49 3PY 0.00506 50 3PZ 0.01208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.667209 0.335286 0.350463 0.232831 -0.053087 -0.043139 2 H 0.335286 0.532048 -0.045319 -0.043139 0.000873 -0.011287 3 H 0.350463 -0.045319 0.482803 -0.053087 0.006241 0.000873 4 N 0.232831 -0.043139 -0.053087 6.667209 0.350463 0.335286 5 H -0.053087 0.000873 0.006241 0.350463 0.482803 -0.045319 6 H -0.043139 -0.011287 0.000873 0.335286 -0.045319 0.532048 Mulliken charges: 1 1 N -0.489564 2 H 0.231538 3 H 0.258026 4 N -0.489564 5 H 0.258026 6 H 0.231538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 4 N 0.000000 Electronic spatial extent (au): = 82.4675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.1371 Tot= 2.1371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0612 YY= -12.7251 ZZ= -12.7783 XY= -2.6911 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4603 YY= -0.2036 ZZ= -0.2568 XY= -2.6911 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.8010 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1817 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.3247 XYZ= 1.9655 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.1198 YYYY= -60.4935 ZZZZ= -17.3075 XXXY= -0.7190 XXXZ= 0.0000 YYYX= -1.2074 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.0410 XXZZ= -5.9212 YYZZ= -12.5557 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6328 N-N= 4.143900888452D+01 E-N=-3.440633307717D+02 KE= 1.108453183772D+02 Symmetry A KE= 5.698929239981D+01 Symmetry B KE= 5.385602597736D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.334351 21.961053 2 O -14.334222 21.963512 3 O -0.937921 1.877204 4 O -0.742137 1.890765 5 O -0.492665 1.379859 6 O -0.478947 1.326031 7 O -0.440997 1.553383 8 O -0.244842 1.747705 9 O -0.239952 1.723147 10 V 0.076790 1.021378 11 V 0.105687 1.375949 12 V 0.154559 1.047359 13 V 0.175413 1.189793 14 V 0.232334 2.187849 15 V 0.678335 2.729196 16 V 0.679254 1.983865 17 V 0.694745 2.319010 18 V 0.715990 2.132792 19 V 0.732252 2.292836 20 V 0.845300 2.345446 21 V 0.850164 2.770823 22 V 0.890136 2.509305 23 V 0.890696 2.875558 24 V 0.925864 2.631034 25 V 1.078617 2.071396 26 V 1.256214 2.179038 27 V 1.362439 2.401592 28 V 1.376634 2.426727 29 V 1.788171 2.882692 30 V 1.798326 2.813173 31 V 1.910768 2.992192 32 V 2.066850 3.138454 33 V 2.090267 3.549362 34 V 2.206751 3.245116 35 V 2.226593 3.147200 36 V 2.263052 3.317686 37 V 2.382281 3.471610 38 V 2.460845 3.601252 39 V 2.543473 3.475027 40 V 2.665007 4.037193 41 V 2.752437 3.817729 42 V 2.777835 3.856002 43 V 2.943680 4.038869 44 V 3.045275 4.130411 45 V 3.265953 5.768066 46 V 3.298509 5.714572 47 V 3.347349 5.230799 48 V 3.553613 5.475300 49 V 3.766884 8.870500 50 V 4.077393 9.227197 Total kinetic energy from orbitals= 1.108453183772D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Hydrazine opt Storage needed: 7784 in NPA, 10201 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.20213 2 N 1 S Val( 2S) 1.45125 -0.55532 3 N 1 S Ryd( 3S) 0.00124 1.25387 4 N 1 S Ryd( 4S) 0.00001 3.77201 5 N 1 px Val( 2p) 1.57000 -0.19112 6 N 1 px Ryd( 3p) 0.00360 0.80701 7 N 1 py Val( 2p) 1.11114 -0.15344 8 N 1 py Ryd( 3p) 0.00391 0.73785 9 N 1 pz Val( 2p) 1.57995 -0.18923 10 N 1 pz Ryd( 3p) 0.00399 0.82979 11 N 1 dxy Ryd( 3d) 0.00099 2.15161 12 N 1 dxz Ryd( 3d) 0.00096 2.12009 13 N 1 dyz Ryd( 3d) 0.00127 2.18998 14 N 1 dx2y2 Ryd( 3d) 0.00164 2.46892 15 N 1 dz2 Ryd( 3d) 0.00151 2.46162 16 H 2 S Val( 1S) 0.64198 0.12150 17 H 2 S Ryd( 2S) 0.00233 0.58520 18 H 2 px Ryd( 2p) 0.00048 2.35695 19 H 2 py Ryd( 2p) 0.00030 2.41847 20 H 2 pz Ryd( 2p) 0.00069 2.90402 21 H 3 S Val( 1S) 0.62003 0.14457 22 H 3 S Ryd( 2S) 0.00157 0.59308 23 H 3 px Ryd( 2p) 0.00069 2.95583 24 H 3 py Ryd( 2p) 0.00022 2.40093 25 H 3 pz Ryd( 2p) 0.00050 2.37128 26 N 4 S Cor( 1S) 1.99975 -14.20213 27 N 4 S Val( 2S) 1.45125 -0.55532 28 N 4 S Ryd( 3S) 0.00124 1.25387 29 N 4 S Ryd( 4S) 0.00001 3.77201 30 N 4 px Val( 2p) 1.57000 -0.19112 31 N 4 px Ryd( 3p) 0.00360 0.80701 32 N 4 py Val( 2p) 1.11114 -0.15344 33 N 4 py Ryd( 3p) 0.00391 0.73785 34 N 4 pz Val( 2p) 1.57995 -0.18923 35 N 4 pz Ryd( 3p) 0.00399 0.82979 36 N 4 dxy Ryd( 3d) 0.00099 2.15161 37 N 4 dxz Ryd( 3d) 0.00096 2.12009 38 N 4 dyz Ryd( 3d) 0.00127 2.18998 39 N 4 dx2y2 Ryd( 3d) 0.00164 2.46892 40 N 4 dz2 Ryd( 3d) 0.00151 2.46162 41 H 5 S Val( 1S) 0.62003 0.14457 42 H 5 S Ryd( 2S) 0.00157 0.59308 43 H 5 px Ryd( 2p) 0.00069 2.95583 44 H 5 py Ryd( 2p) 0.00022 2.40093 45 H 5 pz Ryd( 2p) 0.00050 2.37128 46 H 6 S Val( 1S) 0.64198 0.12150 47 H 6 S Ryd( 2S) 0.00233 0.58520 48 H 6 px Ryd( 2p) 0.00048 2.35695 49 H 6 py Ryd( 2p) 0.00030 2.41847 50 H 6 pz Ryd( 2p) 0.00069 2.90402 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.73121 1.99975 5.71234 0.01912 7.73121 H 2 0.35422 0.00000 0.64198 0.00381 0.64578 H 3 0.37699 0.00000 0.62003 0.00298 0.62301 N 4 -0.73121 1.99975 5.71234 0.01912 7.73121 H 5 0.37699 0.00000 0.62003 0.00298 0.62301 H 6 0.35422 0.00000 0.64198 0.00381 0.64578 ======================================================================= * Total * 0.00000 3.99951 13.94868 0.05181 18.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9877% of 4) Valence 13.94868 ( 99.6334% of 14) Natural Minimal Basis 17.94819 ( 99.7122% of 18) Natural Rydberg Basis 0.05181 ( 0.2878% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.45)2p( 4.26)3p( 0.01)3d( 0.01) H 2 1S( 0.64) H 3 1S( 0.62) N 4 [core]2S( 1.45)2p( 4.26)3p( 0.01)3d( 0.01) H 5 1S( 0.62) H 6 1S( 0.64) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.92747 0.07253 2 5 0 2 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99951 ( 99.988% of 4) Valence Lewis 13.92796 ( 99.485% of 14) ================== ============================ Total Lewis 17.92747 ( 99.597% of 18) ----------------------------------------------------- Valence non-Lewis 0.05228 ( 0.290% of 18) Rydberg non-Lewis 0.02025 ( 0.113% of 18) ================== ============================ Total non-Lewis 0.07253 ( 0.403% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99670) BD ( 1) N 1 - H 2 ( 68.35%) 0.8268* N 1 s( 25.75%)p 2.88( 74.17%)d 0.00( 0.08%) 0.0000 0.5074 0.0033 0.0003 0.2189 0.0154 0.3176 0.0254 0.7694 0.0079 -0.0042 -0.0006 0.0093 -0.0020 0.0260 ( 31.65%) 0.5625* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0067 -0.0093 -0.0137 -0.0259 2. (1.99233) BD ( 1) N 1 - H 3 ( 69.19%) 0.8318* N 1 s( 25.85%)p 2.86( 74.06%)d 0.00( 0.08%) 0.0000 0.5085 0.0011 0.0005 -0.7872 -0.0081 0.2671 0.0185 -0.2215 -0.0153 -0.0067 -0.0024 0.0051 0.0226 -0.0151 ( 30.81%) 0.5551* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0039 0.0272 -0.0091 0.0113 3. (1.99709) BD ( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 24.92%)p 3.01( 74.95%)d 0.01( 0.13%) -0.0001 -0.4985 0.0259 -0.0005 -0.0205 -0.0068 0.8639 0.0452 -0.0243 0.0121 -0.0087 -0.0027 0.0141 0.0282 0.0149 ( 50.00%) 0.7071* N 4 s( 24.92%)p 3.01( 74.95%)d 0.01( 0.13%) -0.0001 -0.4985 0.0259 -0.0005 0.0205 0.0068 -0.8639 -0.0452 -0.0243 0.0121 -0.0087 0.0027 -0.0141 0.0282 0.0149 4. (1.99233) BD ( 1) N 4 - H 5 ( 69.19%) 0.8318* N 4 s( 25.85%)p 2.86( 74.06%)d 0.00( 0.08%) 0.0000 0.5085 0.0011 0.0005 0.7872 0.0081 -0.2671 -0.0185 -0.2215 -0.0153 -0.0067 0.0024 -0.0051 0.0226 -0.0151 ( 30.81%) 0.5551* H 5 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0039 -0.0272 0.0091 0.0113 5. (1.99670) BD ( 1) N 4 - H 6 ( 68.35%) 0.8268* N 4 s( 25.75%)p 2.88( 74.17%)d 0.00( 0.08%) 0.0000 0.5074 0.0033 0.0003 -0.2189 -0.0154 -0.3176 -0.0254 0.7694 0.0079 -0.0042 0.0006 -0.0093 -0.0020 0.0260 ( 31.65%) 0.5625* H 6 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0067 0.0093 0.0137 -0.0259 6. (1.99975) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99975) CR ( 1) N 4 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97641) LP ( 1) N 1 s( 23.51%)p 3.25( 76.41%)d 0.00( 0.07%) 0.0000 0.4848 0.0103 -0.0008 0.5741 -0.0326 0.2765 -0.0143 -0.5965 0.0321 -0.0096 0.0218 0.0104 -0.0066 -0.0050 9. (1.97641) LP ( 1) N 4 s( 23.51%)p 3.25( 76.41%)d 0.00( 0.07%) 0.0000 0.4848 0.0103 -0.0008 -0.5741 0.0326 -0.2765 0.0143 -0.5965 0.0321 -0.0096 -0.0218 -0.0104 -0.0066 -0.0050 10. (0.00235) RY*( 1) N 1 s( 4.71%)p16.26( 76.68%)d 3.95( 18.60%) 0.0000 -0.0050 0.2171 0.0015 -0.0289 -0.5879 -0.0120 -0.0545 0.0256 0.6455 0.3126 0.0329 -0.2864 -0.0396 0.0602 11. (0.00154) RY*( 2) N 1 s( 14.40%)p 1.76( 25.40%)d 4.18( 60.20%) 0.0000 0.0021 0.3733 0.0681 0.0057 -0.2696 -0.0159 0.2256 -0.0001 -0.3608 0.5052 -0.0024 0.5545 -0.1971 -0.0221 12. (0.00052) RY*( 3) N 1 s( 8.06%)p 8.79( 70.80%)d 2.62( 21.15%) 0.0000 -0.0001 0.2665 -0.0977 0.0097 -0.4456 0.0168 -0.3845 0.0190 -0.6007 -0.2005 0.0394 -0.3854 0.1341 0.0565 13. (0.00008) RY*( 4) N 1 s( 8.57%)p 8.02( 68.73%)d 2.65( 22.70%) 14. (0.00000) RY*( 5) N 1 s( 65.12%)p 0.52( 33.57%)d 0.02( 1.31%) 15. (0.00000) RY*( 6) N 1 s( 0.17%)p99.99( 19.68%)d99.99( 80.15%) 16. (0.00000) RY*( 7) N 1 s( 0.05%)p 4.17( 0.19%)d99.99( 99.76%) 17. (0.00000) RY*( 8) N 1 s( 98.56%)p 0.00( 0.46%)d 0.01( 0.98%) 18. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 3.89%)d24.70( 96.11%) 19. (0.00000) RY*(10) N 1 s( 0.32%)p 3.14( 1.00%)d99.99( 98.68%) 20. (0.00238) RY*( 1) H 2 s( 98.94%)p 0.01( 1.06%) 0.0083 0.9947 -0.0462 0.0848 0.0353 21. (0.00061) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) -0.0040 0.0330 0.7653 0.2719 -0.5824 22. (0.00023) RY*( 3) H 2 s( 0.64%)p99.99( 99.36%) 0.0029 0.0799 0.5205 -0.7873 0.3208 23. (0.00000) RY*( 4) H 2 s( 0.40%)p99.99( 99.60%) 24. (0.00162) RY*( 1) H 3 s( 96.34%)p 0.04( 3.66%) 0.0049 0.9815 -0.0833 0.0653 0.1592 25. (0.00057) RY*( 2) H 3 s( 2.49%)p39.22( 97.51%) -0.0039 0.1576 0.5661 0.2381 -0.7733 26. (0.00020) RY*( 3) H 3 s( 1.07%)p92.67( 98.93%) 0.0066 0.1031 -0.3122 -0.8241 -0.4613 27. (0.00001) RY*( 4) H 3 s( 0.20%)p99.99( 99.80%) 28. (0.00235) RY*( 1) N 4 s( 4.71%)p16.26( 76.68%)d 3.95( 18.60%) 0.0000 -0.0050 0.2171 0.0015 0.0289 0.5879 0.0120 0.0545 0.0256 0.6455 0.3126 -0.0329 0.2864 -0.0396 0.0602 29. (0.00154) RY*( 2) N 4 s( 14.40%)p 1.76( 25.40%)d 4.18( 60.20%) 0.0000 0.0021 0.3733 0.0681 -0.0057 0.2696 0.0159 -0.2256 -0.0001 -0.3608 0.5052 0.0024 -0.5545 -0.1971 -0.0221 30. (0.00052) RY*( 3) N 4 s( 8.06%)p 8.79( 70.80%)d 2.62( 21.15%) 0.0000 -0.0001 0.2665 -0.0977 -0.0097 0.4456 -0.0168 0.3845 0.0190 -0.6007 -0.2005 -0.0394 0.3854 0.1341 0.0565 31. (0.00008) RY*( 4) N 4 s( 8.57%)p 8.02( 68.73%)d 2.65( 22.70%) 32. (0.00000) RY*( 5) N 4 s( 65.12%)p 0.52( 33.57%)d 0.02( 1.31%) 33. (0.00000) RY*( 6) N 4 s( 0.17%)p99.99( 19.68%)d99.99( 80.15%) 34. (0.00000) RY*( 7) N 4 s( 0.05%)p 4.17( 0.19%)d99.99( 99.76%) 35. (0.00000) RY*( 8) N 4 s( 98.56%)p 0.00( 0.46%)d 0.01( 0.98%) 36. (0.00000) RY*( 9) N 4 s( 0.00%)p 1.00( 3.89%)d24.70( 96.11%) 37. (0.00000) RY*(10) N 4 s( 0.32%)p 3.14( 1.00%)d99.99( 98.68%) 38. (0.00162) RY*( 1) H 5 s( 96.34%)p 0.04( 3.66%) 0.0049 0.9815 0.0833 -0.0653 0.1592 39. (0.00057) RY*( 2) H 5 s( 2.49%)p39.22( 97.51%) -0.0039 0.1576 -0.5661 -0.2381 -0.7733 40. (0.00020) RY*( 3) H 5 s( 1.07%)p92.67( 98.93%) 0.0066 0.1031 0.3122 0.8241 -0.4613 41. (0.00001) RY*( 4) H 5 s( 0.20%)p99.99( 99.80%) 42. (0.00238) RY*( 1) H 6 s( 98.94%)p 0.01( 1.06%) 0.0083 0.9947 0.0462 -0.0848 0.0353 43. (0.00061) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) -0.0040 0.0330 -0.7653 -0.2719 -0.5824 44. (0.00023) RY*( 3) H 6 s( 0.64%)p99.99( 99.36%) 0.0029 0.0799 -0.5205 0.7873 0.3208 45. (0.00000) RY*( 4) H 6 s( 0.40%)p99.99( 99.60%) 46. (0.01563) BD*( 1) N 1 - H 2 ( 31.65%) 0.5625* N 1 s( 25.75%)p 2.88( 74.17%)d 0.00( 0.08%) 0.0000 -0.5074 -0.0033 -0.0003 -0.2189 -0.0154 -0.3176 -0.0254 -0.7694 -0.0079 0.0042 0.0006 -0.0093 0.0020 -0.0260 ( 68.35%) -0.8268* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0067 0.0093 0.0137 0.0259 47. (0.00969) BD*( 1) N 1 - H 3 ( 30.81%) 0.5551* N 1 s( 25.85%)p 2.86( 74.06%)d 0.00( 0.08%) 0.0000 -0.5085 -0.0011 -0.0005 0.7872 0.0081 -0.2671 -0.0185 0.2215 0.0153 0.0067 0.0024 -0.0051 -0.0226 0.0151 ( 69.19%) -0.8318* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0039 -0.0272 0.0091 -0.0113 48. (0.00163) BD*( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 24.92%)p 3.01( 74.95%)d 0.01( 0.13%) -0.0001 -0.4985 0.0259 -0.0005 -0.0205 -0.0068 0.8639 0.0452 -0.0243 0.0121 -0.0087 -0.0027 0.0141 0.0282 0.0149 ( 50.00%) -0.7071* N 4 s( 24.92%)p 3.01( 74.95%)d 0.01( 0.13%) -0.0001 -0.4985 0.0259 -0.0005 0.0205 0.0068 -0.8639 -0.0452 -0.0243 0.0121 -0.0087 0.0027 -0.0141 0.0282 0.0149 49. (0.00969) BD*( 1) N 4 - H 5 ( 30.81%) 0.5551* N 4 s( 25.85%)p 2.86( 74.06%)d 0.00( 0.08%) 0.0000 -0.5085 -0.0011 -0.0005 -0.7872 -0.0081 0.2671 0.0185 0.2215 0.0153 0.0067 -0.0024 0.0051 -0.0226 0.0151 ( 69.19%) -0.8318* H 5 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0039 0.0272 -0.0091 -0.0113 50. (0.01563) BD*( 1) N 4 - H 6 ( 31.65%) 0.5625* N 4 s( 25.75%)p 2.88( 74.17%)d 0.00( 0.08%) 0.0000 -0.5074 -0.0033 -0.0003 0.2189 0.0154 0.3176 0.0254 -0.7694 -0.0079 0.0042 -0.0006 0.0093 0.0020 -0.0260 ( 68.35%) -0.8268* H 6 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0067 -0.0093 -0.0137 0.0259 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 25.5 60.3 28.1 55.7 3.4 -- -- -- 2. BD ( 1) N 1 - H 3 102.9 162.6 105.7 160.3 3.6 -- -- -- 3. BD ( 1) N 1 - N 4 90.0 270.0 89.2 271.7 1.9 89.2 91.7 1.9 4. BD ( 1) N 4 - H 5 102.9 342.6 105.7 340.3 3.6 -- -- -- 5. BD ( 1) N 4 - H 6 25.5 240.3 28.1 235.7 3.4 -- -- -- 8. LP ( 1) N 1 -- -- 133.2 25.8 -- -- -- -- 9. LP ( 1) N 4 -- -- 133.2 205.8 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 28. RY*( 1) N 4 0.82 1.59 0.032 1. BD ( 1) N 1 - H 2 / 48. BD*( 1) N 1 - N 4 0.51 0.93 0.019 2. BD ( 1) N 1 - H 3 / 28. RY*( 1) N 4 1.08 1.58 0.037 2. BD ( 1) N 1 - H 3 / 49. BD*( 1) N 4 - H 5 2.07 1.10 0.043 4. BD ( 1) N 4 - H 5 / 10. RY*( 1) N 1 1.08 1.58 0.037 4. BD ( 1) N 4 - H 5 / 47. BD*( 1) N 1 - H 3 2.07 1.10 0.043 5. BD ( 1) N 4 - H 6 / 10. RY*( 1) N 1 0.82 1.59 0.032 5. BD ( 1) N 4 - H 6 / 48. BD*( 1) N 1 - N 4 0.51 0.93 0.019 6. CR ( 1) N 1 / 31. RY*( 4) N 4 0.74 15.32 0.095 7. CR ( 1) N 4 / 13. RY*( 4) N 1 0.74 15.32 0.095 8. LP ( 1) N 1 / 21. RY*( 2) H 2 0.98 2.67 0.046 8. LP ( 1) N 1 / 25. RY*( 2) H 3 0.94 2.64 0.045 8. LP ( 1) N 1 / 29. RY*( 2) N 4 1.08 2.11 0.043 8. LP ( 1) N 1 / 49. BD*( 1) N 4 - H 5 1.29 0.80 0.029 8. LP ( 1) N 1 / 50. BD*( 1) N 4 - H 6 5.09 0.79 0.057 9. LP ( 1) N 4 / 11. RY*( 2) N 1 1.08 2.11 0.043 9. LP ( 1) N 4 / 39. RY*( 2) H 5 0.94 2.64 0.045 9. LP ( 1) N 4 / 43. RY*( 2) H 6 0.98 2.67 0.046 9. LP ( 1) N 4 / 46. BD*( 1) N 1 - H 2 5.09 0.79 0.057 9. LP ( 1) N 4 / 47. BD*( 1) N 1 - H 3 1.29 0.80 0.029 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N2) 1. BD ( 1) N 1 - H 2 1.99670 -0.61369 28(v),48(g) 2. BD ( 1) N 1 - H 3 1.99233 -0.60653 49(v),28(v) 3. BD ( 1) N 1 - N 4 1.99709 -0.74374 4. BD ( 1) N 4 - H 5 1.99233 -0.60653 47(v),10(v) 5. BD ( 1) N 4 - H 6 1.99670 -0.61369 10(v),48(g) 6. CR ( 1) N 1 1.99975 -14.20193 31(v) 7. CR ( 1) N 4 1.99975 -14.20193 13(v) 8. LP ( 1) N 1 1.97641 -0.31185 50(v),49(v),29(v),21(v) 25(v) 9. LP ( 1) N 4 1.97641 -0.31185 46(v),47(v),11(v),43(v) 39(v) 10. RY*( 1) N 1 0.00235 0.97559 11. RY*( 2) N 1 0.00154 1.79752 12. RY*( 3) N 1 0.00052 1.21320 13. RY*( 4) N 1 0.00008 1.11996 14. RY*( 5) N 1 0.00000 1.14644 15. RY*( 6) N 1 0.00000 1.86260 16. RY*( 7) N 1 0.00000 2.11655 17. RY*( 8) N 1 0.00000 3.74580 18. RY*( 9) N 1 0.00000 2.30795 19. RY*( 10) N 1 0.00000 2.48674 20. RY*( 1) H 2 0.00238 0.61687 21. RY*( 2) H 2 0.00061 2.35628 22. RY*( 3) H 2 0.00023 2.33756 23. RY*( 4) H 2 0.00000 2.94079 24. RY*( 1) H 3 0.00162 0.66992 25. RY*( 2) H 3 0.00057 2.32787 26. RY*( 3) H 3 0.00020 2.36077 27. RY*( 4) H 3 0.00001 2.95100 28. RY*( 1) N 4 0.00235 0.97559 29. RY*( 2) N 4 0.00154 1.79752 30. RY*( 3) N 4 0.00052 1.21320 31. RY*( 4) N 4 0.00008 1.11996 32. RY*( 5) N 4 0.00000 1.14644 33. RY*( 6) N 4 0.00000 1.86260 34. RY*( 7) N 4 0.00000 2.11655 35. RY*( 8) N 4 0.00000 3.74580 36. RY*( 9) N 4 0.00000 2.30795 37. RY*( 10) N 4 0.00000 2.48674 38. RY*( 1) H 5 0.00162 0.66992 39. RY*( 2) H 5 0.00057 2.32787 40. RY*( 3) H 5 0.00020 2.36077 41. RY*( 4) H 5 0.00001 2.95100 42. RY*( 1) H 6 0.00238 0.61687 43. RY*( 2) H 6 0.00061 2.35628 44. RY*( 3) H 6 0.00023 2.33756 45. RY*( 4) H 6 0.00000 2.94079 46. BD*( 1) N 1 - H 2 0.01563 0.47544 47. BD*( 1) N 1 - H 3 0.00969 0.49282 48. BD*( 1) N 1 - N 4 0.00163 0.31503 49. BD*( 1) N 4 - H 5 0.00969 0.49282 50. BD*( 1) N 4 - H 6 0.01563 0.47544 ------------------------------- Total Lewis 17.92747 ( 99.5971%) Valence non-Lewis 0.05228 ( 0.2904%) Rydberg non-Lewis 0.02025 ( 0.1125%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d,p)|H4N2|VN616|23-Fe b-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||Hydrazine opt||0,1|N,-4.921012768,0.50998077 51,0.7278021773|H,-5.277796177,-0.4162262188,0.965542111|H,-4.18222964 69,0.3755847131,0.0431078531|N,-4.3268838993,1.1637932912,1.8604930346 |H,-5.0652473131,1.6910373318,2.3182072574|H,-3.9718048918,0.494672295 8,2.5445033156||Version=EM64W-G09RevD.01|State=1-A|HF=-111.8686553|RMS D=6.640e-009|RMSF=6.289e-005|Dipole=-0.0007778,-0.72803,0.4206419|Quad rupole=-1.2490487,0.2184742,1.0305744,-0.7506279,-1.3011129,0.707132|P G=C02 [X(H4N2)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White 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 Thu Feb 23 10:47:57 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd2_opt.chk" ------------- Hydrazine opt ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-4.921012768,0.5099807751,0.7278021773 H,0,-5.277796177,-0.4162262188,0.965542111 H,0,-4.1822296469,0.3755847131,0.0431078531 N,0,-4.3268838993,1.1637932912,1.8604930346 H,0,-5.0652473131,1.6910373318,2.3182072574 H,0,-3.9718048918,0.4946722958,2.5445033156 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0206 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0162 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4365 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0162 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0206 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.922 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.9598 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 106.9055 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 106.9055 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 111.9598 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 106.922 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -90.2054 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 26.5743 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 153.0149 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -90.2054 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 -4.921013 0.509981 0.727802 2 1 0 -5.277796 -0.416226 0.965542 3 1 0 -4.182230 0.375585 0.043108 4 7 0 -4.326884 1.163793 1.860493 5 1 0 -5.065247 1.691037 2.318207 6 1 0 -3.971805 0.494672 2.544503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020624 0.000000 3 H 1.016203 1.636495 0.000000 4 N 1.436471 2.049789 1.986224 0.000000 5 H 1.986224 2.513054 2.772402 1.016203 0.000000 6 H 2.049789 2.242425 2.513054 1.020624 1.636495 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.718235 -0.077154 2 1 0 0.217552 1.099904 0.844082 3 1 0 -0.945454 1.013741 -0.304007 4 7 0 0.000000 -0.718235 -0.077154 5 1 0 0.945454 -1.013741 -0.304007 6 1 0 -0.217552 -1.099904 0.844082 --------------------------------------------------------------------- Rotational constants (GHZ): 143.2448382 24.2588725 24.2336896 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4390088845 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.73D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd2_opt.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 (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1714690. 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) = -111.868655269 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=1687079. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.08D-15 8.33D-09 XBig12= 9.51D+00 1.34D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.08D-15 8.33D-09 XBig12= 5.11D-01 2.76D-01. 12 vectors produced by pass 2 Test12= 3.08D-15 8.33D-09 XBig12= 8.42D-03 2.71D-02. 12 vectors produced by pass 3 Test12= 3.08D-15 8.33D-09 XBig12= 4.46D-05 1.58D-03. 12 vectors produced by pass 4 Test12= 3.08D-15 8.33D-09 XBig12= 6.27D-08 5.31D-05. 6 vectors produced by pass 5 Test12= 3.08D-15 8.33D-09 XBig12= 5.01D-11 1.55D-06. 3 vectors produced by pass 6 Test12= 3.08D-15 8.33D-09 XBig12= 3.71D-14 5.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 69 with 12 vectors. Isotropic polarizability for W= 0.000000 15.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33435 -14.33422 -0.93792 -0.74214 -0.49267 Alpha occ. eigenvalues -- -0.47895 -0.44100 -0.24484 -0.23995 Alpha virt. eigenvalues -- 0.07679 0.10569 0.15456 0.17541 0.23233 Alpha virt. eigenvalues -- 0.67834 0.67925 0.69475 0.71599 0.73225 Alpha virt. eigenvalues -- 0.84530 0.85016 0.89014 0.89070 0.92586 Alpha virt. eigenvalues -- 1.07862 1.25621 1.36244 1.37663 1.78817 Alpha virt. eigenvalues -- 1.79833 1.91077 2.06685 2.09027 2.20675 Alpha virt. eigenvalues -- 2.22659 2.26305 2.38228 2.46084 2.54347 Alpha virt. eigenvalues -- 2.66501 2.75244 2.77783 2.94368 3.04528 Alpha virt. eigenvalues -- 3.26595 3.29851 3.34735 3.55361 3.76688 Alpha virt. eigenvalues -- 4.07739 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.33435 -14.33422 -0.93792 -0.74214 -0.49267 1 1 N 1S 0.70198 0.70201 -0.14731 -0.13502 0.01156 2 2S 0.02450 0.02432 0.30680 0.28776 -0.03140 3 2PX -0.00063 -0.00059 -0.03336 -0.08018 0.07939 4 2PY -0.00056 -0.00024 -0.09217 0.10646 0.21551 5 2PZ 0.00068 0.00066 0.04246 0.06043 0.28685 6 3S 0.00259 0.00249 0.26590 0.33468 -0.03604 7 3PX 0.00013 0.00015 -0.01496 -0.03211 0.02174 8 3PY 0.00031 0.00023 -0.02500 0.02594 0.08919 9 3PZ -0.00010 -0.00027 0.02067 0.03238 0.13265 10 4XX -0.00560 -0.00566 -0.01038 -0.00143 -0.00680 11 4YY -0.00575 -0.00575 0.01182 -0.01959 -0.01526 12 4ZZ -0.00561 -0.00567 -0.01019 -0.00225 0.02171 13 4XY -0.00002 -0.00004 -0.00048 -0.00199 0.00008 14 4XZ 0.00007 0.00002 0.00092 0.00166 -0.00266 15 4YZ 0.00007 0.00003 -0.00183 0.00572 -0.00230 16 2 H 1S 0.00003 0.00020 0.08810 0.13098 0.20055 17 2S -0.00033 -0.00032 0.00399 0.02875 0.13916 18 3PX 0.00005 0.00004 -0.00350 -0.00526 -0.00201 19 3PY 0.00009 0.00003 -0.00567 -0.00324 -0.00214 20 3PZ 0.00015 0.00009 -0.01050 -0.01252 -0.00756 21 3 H 1S 0.00008 0.00016 0.08728 0.13716 -0.05809 22 2S -0.00043 -0.00022 0.00244 0.02994 -0.03935 23 3PX -0.00015 -0.00009 0.01086 0.01345 -0.00178 24 3PY 0.00010 -0.00001 -0.00441 -0.00186 0.00638 25 3PZ -0.00006 -0.00003 0.00367 0.00522 0.00616 26 4 N 1S 0.70198 -0.70201 -0.14731 0.13502 0.01156 27 2S 0.02450 -0.02432 0.30680 -0.28776 -0.03140 28 2PX 0.00063 -0.00059 0.03336 -0.08018 -0.07939 29 2PY 0.00056 -0.00024 0.09217 0.10646 -0.21551 30 2PZ 0.00068 -0.00066 0.04246 -0.06043 0.28685 31 3S 0.00259 -0.00249 0.26590 -0.33468 -0.03604 32 3PX -0.00013 0.00015 0.01496 -0.03211 -0.02174 33 3PY -0.00031 0.00023 0.02500 0.02594 -0.08919 34 3PZ -0.00010 0.00027 0.02067 -0.03238 0.13265 35 4XX -0.00560 0.00566 -0.01038 0.00143 -0.00680 36 4YY -0.00575 0.00575 0.01182 0.01959 -0.01526 37 4ZZ -0.00561 0.00567 -0.01019 0.00225 0.02171 38 4XY -0.00002 0.00004 -0.00048 0.00199 0.00008 39 4XZ -0.00007 0.00002 -0.00092 0.00166 0.00266 40 4YZ -0.00007 0.00003 0.00183 0.00572 0.00230 41 5 H 1S 0.00008 -0.00016 0.08728 -0.13716 -0.05809 42 2S -0.00043 0.00022 0.00244 -0.02994 -0.03935 43 3PX 0.00015 -0.00009 -0.01086 0.01345 0.00178 44 3PY -0.00010 -0.00001 0.00441 -0.00186 -0.00638 45 3PZ -0.00006 0.00003 0.00367 -0.00522 0.00616 46 6 H 1S 0.00003 -0.00020 0.08810 -0.13098 0.20055 47 2S -0.00033 0.00032 0.00399 -0.02875 0.13916 48 3PX -0.00005 0.00004 0.00350 -0.00526 0.00201 49 3PY -0.00009 0.00003 0.00567 -0.00324 0.00214 50 3PZ 0.00015 -0.00009 -0.01050 0.01252 -0.00756 6 7 8 9 10 O O O O V Eigenvalues -- -0.47895 -0.44100 -0.24484 -0.23995 0.07679 1 1 N 1S -0.01908 -0.00268 0.05584 -0.04042 -0.07693 2 2S 0.04408 0.00272 -0.12784 0.08145 0.11060 3 2PX 0.30691 -0.18510 -0.19336 0.32321 -0.05046 4 2PY 0.02559 0.33362 -0.05432 0.16825 0.12543 5 2PZ 0.15821 -0.11455 0.34271 -0.20717 0.13877 6 3S 0.04942 0.00250 -0.22091 0.20186 1.05871 7 3PX 0.15284 -0.08896 -0.17541 0.24398 -0.15926 8 3PY 0.01686 0.16625 -0.09186 0.12389 0.26063 9 3PZ 0.06226 -0.06167 0.24675 -0.18877 0.28997 10 4XX -0.01782 0.02162 -0.00007 -0.01566 -0.02287 11 4YY 0.00085 -0.01804 0.00241 0.00049 -0.01596 12 4ZZ 0.01448 -0.00272 0.01607 -0.00228 -0.02250 13 4XY -0.00977 -0.01475 0.01411 0.00705 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-0.26063 34 3PZ -0.06226 -0.06167 -0.24675 -0.18877 0.28997 35 4XX 0.01782 0.02162 0.00007 -0.01566 -0.02287 36 4YY -0.00085 -0.01804 -0.00241 0.00049 -0.01596 37 4ZZ -0.01448 -0.00272 -0.01607 -0.00228 -0.02250 38 4XY 0.00977 -0.01475 -0.01411 0.00705 -0.00506 39 4XZ 0.00452 -0.00101 -0.01260 -0.01290 0.00150 40 4YZ 0.00851 -0.01182 0.01075 -0.01755 0.00058 41 5 H 1S 0.16531 0.19369 0.02218 -0.11623 -0.03013 42 2S 0.10584 0.14326 0.01696 -0.10937 -0.58434 43 3PX -0.00467 -0.00815 -0.00582 -0.00345 -0.00539 44 3PY 0.00464 -0.00370 -0.00284 -0.00419 -0.00260 45 3PZ -0.00027 0.00129 -0.01049 -0.00875 0.00160 46 6 H 1S -0.15579 -0.00706 -0.13905 0.03358 -0.05326 47 2S -0.10762 -0.00657 -0.16022 0.04571 -0.95709 48 3PX 0.00482 0.00471 -0.00848 -0.00993 0.00017 49 3PY -0.00405 -0.00815 -0.00233 -0.00583 -0.00215 50 3PZ 0.00650 -0.00258 -0.00341 -0.00647 -0.00800 11 12 13 14 15 V V V V V Eigenvalues -- 0.10569 0.15456 0.17541 0.23233 0.67834 1 1 N 1S -0.10589 0.01661 -0.02061 0.04596 0.00382 2 2S 0.14964 -0.03178 0.03653 -0.10790 0.09165 3 2PX -0.11137 0.23521 0.21240 -0.02164 -0.30864 4 2PY -0.09336 -0.00431 -0.10855 0.45136 -0.44306 5 2PZ 0.09113 0.17058 0.21483 0.12119 0.38078 6 3S 1.46843 -0.24306 0.26161 -0.44851 -0.94468 7 3PX -0.26518 0.62761 0.44752 -0.02157 0.31302 8 3PY -0.21722 -0.02754 -0.25518 1.09416 1.14135 9 3PZ 0.22250 0.36964 0.55019 0.31107 -0.32757 10 4XX -0.02081 0.00092 -0.00882 -0.01482 0.03789 11 4YY -0.03833 -0.00009 -0.00821 0.02186 -0.09160 12 4ZZ -0.02122 0.00516 0.01135 -0.00495 -0.02630 13 4XY 0.00680 0.00282 -0.01002 -0.00879 0.00361 14 4XZ -0.00614 0.00163 0.00193 -0.01189 -0.02827 15 4YZ -0.00153 -0.01048 -0.00161 0.01546 -0.02005 16 2 H 1S -0.04530 -0.06236 -0.03776 -0.04388 -0.24959 17 2S -0.71978 -0.73587 -0.98810 -0.75580 0.12648 18 3PX -0.00217 0.00551 0.00180 -0.00500 -0.00899 19 3PY -0.00771 -0.00017 -0.00630 0.01491 -0.04199 20 3PZ -0.00372 -0.00301 0.00095 -0.00494 -0.02715 21 3 H 1S -0.06711 0.06071 0.06460 -0.04676 0.05837 22 2S 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0.86881 1.13533 -1.00966 0.16000 0.03076 43 3PX 0.00418 0.00338 -0.00227 0.00404 0.00565 44 3PY -0.00770 0.00280 -0.00057 0.01353 -0.00396 45 3PZ -0.00211 0.00340 -0.00312 -0.00461 -0.02337 46 6 H 1S 0.04530 -0.06236 0.03776 0.04388 0.24959 47 2S 0.71978 -0.73587 0.98810 0.75580 -0.12648 48 3PX -0.00217 -0.00551 0.00180 -0.00500 -0.00899 49 3PY -0.00771 0.00017 -0.00630 0.01491 -0.04199 50 3PZ 0.00372 -0.00301 -0.00095 0.00494 0.02715 16 17 18 19 20 V V V V V Eigenvalues -- 0.67925 0.69475 0.71599 0.73225 0.84530 1 1 N 1S 0.00827 -0.01681 -0.02596 -0.01735 -0.00740 2 2S 0.13300 0.10275 0.23108 -0.04539 0.12259 3 2PX 0.11165 0.26582 0.14444 -0.46219 0.34760 4 2PY -0.50772 0.17086 -0.27848 0.03601 -0.27008 5 2PZ -0.00719 -0.40318 -0.08409 0.18157 -0.27523 6 3S 0.13130 -0.01994 -0.65166 0.02298 -0.46862 7 3PX -0.33987 -0.10330 -0.35555 0.87453 -0.39832 8 3PY 0.75879 -0.10136 0.84317 0.04458 1.08566 9 3PZ 0.07158 0.54401 -0.06240 -0.00915 0.87391 10 4XX -0.00510 0.10393 -0.05689 -0.02275 0.12861 11 4YY 0.17316 0.01116 -0.02305 -0.01933 -0.02875 12 4ZZ -0.01724 -0.04690 0.10196 -0.10903 -0.03966 13 4XY -0.01377 -0.01285 0.09220 0.01460 -0.08759 14 4XZ -0.01595 -0.00182 -0.05041 -0.05399 -0.03522 15 4YZ -0.01029 -0.05350 0.00885 -0.09844 0.00034 16 2 H 1S -0.22232 -0.44406 0.12284 -0.50296 -0.42593 17 2S 0.06984 0.12149 -0.23205 0.27517 -0.12324 18 3PX -0.00986 0.02205 -0.02607 -0.00970 -0.00231 19 3PY 0.03139 -0.02463 0.00707 -0.02209 0.03036 20 3PZ 0.00467 0.00005 0.01361 -0.04740 0.00031 21 3 H 1S -0.20401 0.23718 -0.64277 -0.01470 0.23314 22 2S -0.02701 -0.19290 0.23129 0.21372 -0.63873 23 3PX -0.01853 -0.02188 0.02812 0.05824 -0.06556 24 3PY 0.04994 0.02227 -0.04811 -0.04353 0.01360 25 3PZ 0.00672 0.00909 -0.00505 0.03895 0.03413 26 4 N 1S 0.00827 -0.01681 0.02596 -0.01735 0.00740 27 2S 0.13300 0.10275 -0.23108 -0.04539 -0.12259 28 2PX -0.11165 -0.26582 0.14444 0.46219 0.34760 29 2PY 0.50772 -0.17086 -0.27848 -0.03601 -0.27008 30 2PZ -0.00719 -0.40318 0.08409 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0.28963 48 3PX -0.10221 0.17021 0.07241 -0.17882 0.08375 49 3PY 0.00296 0.05625 -0.15046 -0.11632 -0.34574 50 3PZ -0.03716 0.06756 -0.05802 -0.14116 -0.10301 31 32 33 34 35 V V V V V Eigenvalues -- 1.91077 2.06685 2.09027 2.20675 2.22659 1 1 N 1S -0.00066 -0.06853 0.03104 0.00527 0.00712 2 2S 0.24535 -0.72577 -0.13986 0.00683 0.07970 3 2PX 0.06974 -0.00557 -0.02184 -0.10057 -0.07486 4 2PY -0.13711 -0.04117 0.30778 0.01127 0.01122 5 2PZ -0.01734 -0.00489 0.03402 -0.07043 -0.09015 6 3S -0.19847 2.72102 -0.27916 -0.06733 -0.31295 7 3PX -0.30515 -0.21662 0.17260 0.59016 0.33871 8 3PY 0.20817 -0.92364 -0.41375 -0.00163 0.18365 9 3PZ -0.11163 0.27985 -0.15573 0.29048 0.51380 10 4XX 0.19563 -0.07725 -0.12202 -0.31519 -0.10063 11 4YY -0.16081 -0.02614 0.50758 0.08615 0.00150 12 4ZZ 0.03962 -0.16883 -0.27174 0.22663 0.13684 13 4XY 0.39744 -0.29080 -0.00586 0.07814 0.20261 14 4XZ -0.11890 0.35851 -0.19642 -0.04980 -0.01961 15 4YZ -0.25837 0.26988 -0.27615 0.19313 -0.00790 16 2 H 1S 0.13988 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3PZ -0.32357 -0.02820 0.29794 -0.01602 -0.02600 46 6 H 1S 0.13240 0.29033 -0.10651 -0.04719 0.01127 47 2S -0.11121 -0.17337 0.17402 0.04708 0.13274 48 3PX 0.34201 0.18669 0.01164 -0.14693 0.08787 49 3PY -0.14353 0.10367 0.26976 -0.61470 0.13542 50 3PZ 0.09033 0.27242 -0.17543 -0.35308 -0.06828 41 42 43 44 45 V V V V V Eigenvalues -- 2.75244 2.77783 2.94368 3.04528 3.26595 1 1 N 1S -0.03675 0.01300 0.00980 -0.02354 -0.13390 2 2S 0.08048 -0.08086 0.01401 0.05513 0.49960 3 2PX 0.05108 -0.10316 0.00358 0.08461 -0.22850 4 2PY -0.07129 0.04392 0.10342 -0.00725 0.15692 5 2PZ 0.02698 0.05466 0.07204 0.08180 0.20766 6 3S 0.49425 0.09960 -0.06061 0.30863 1.16721 7 3PX 0.05045 -0.39518 0.15522 -0.04916 -0.17888 8 3PY -0.47476 -0.05766 -0.09748 0.23250 0.22754 9 3PZ -0.47347 0.03045 0.14575 0.20707 0.21117 10 4XX -0.07690 0.35513 0.03802 -0.23938 -0.08105 11 4YY 0.28885 -0.03052 -0.39625 0.02289 -0.47088 12 4ZZ -0.39181 -0.06870 0.39254 0.04202 -0.06598 13 4XY 0.19404 0.45905 0.07776 -0.47419 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34 3PZ 0.47347 0.03045 -0.14575 0.20707 0.21117 35 4XX 0.07690 0.35513 -0.03802 -0.23938 -0.08105 36 4YY -0.28885 -0.03052 0.39625 0.02289 -0.47088 37 4ZZ 0.39181 -0.06870 -0.39254 0.04202 -0.06598 38 4XY -0.19404 0.45905 -0.07776 -0.47419 -0.16575 39 4XZ 0.40771 0.33303 0.31788 0.45558 -0.36713 40 4YZ 0.26633 -0.14708 -0.53313 -0.14507 -0.16971 41 5 H 1S 0.02247 -0.13252 0.00055 0.03103 -0.40128 42 2S -0.01389 -0.14749 -0.14102 -0.01814 -0.35443 43 3PX -0.03232 -0.05152 -0.05217 -0.04388 0.60719 44 3PY 0.19771 -0.46479 0.09386 0.45890 -0.16253 45 3PZ -0.40280 -0.41927 -0.31961 -0.36130 -0.09733 46 6 H 1S -0.07577 0.00147 0.06568 -0.10532 -0.42918 47 2S -0.17319 -0.00656 0.10204 -0.19137 -0.37300 48 3PX -0.44386 -0.25446 -0.23058 -0.47574 -0.08227 49 3PY -0.19506 0.08538 0.55844 0.05572 -0.28623 50 3PZ -0.23493 0.06362 0.01845 0.07480 0.57585 46 47 48 49 50 V V V V V Eigenvalues -- 3.29851 3.34735 3.55361 3.76688 4.07739 1 1 N 1S -0.12233 0.00593 -0.00888 -0.30633 -0.32437 2 2S 0.41175 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-0.00001 -0.00001 43 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 45 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 46 6 H 1S -0.00005 -0.00162 0.00000 0.00000 0.00000 47 2S -0.00162 -0.00779 -0.00002 -0.00008 0.00000 48 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21730 22 2S 0.08550 0.09285 23 3PX 0.00000 0.00000 0.00087 24 3PY 0.00000 0.00000 0.00000 0.00025 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00053 26 4 N 1S 0.00000 0.00019 0.00000 0.00000 0.00000 27 2S -0.00020 -0.00272 0.00000 0.00001 0.00000 28 2PX -0.00030 -0.00297 0.00000 0.00001 0.00000 29 2PY -0.00030 -0.00314 0.00000 0.00008 0.00000 30 2PZ -0.00004 -0.00034 0.00000 0.00000 0.00000 31 3S -0.00604 -0.01529 -0.00012 0.00009 -0.00001 32 3PX -0.00421 -0.01009 0.00000 0.00006 0.00000 33 3PY -0.00263 -0.00434 -0.00009 0.00032 -0.00002 34 3PZ -0.00070 -0.00152 0.00000 0.00001 -0.00002 35 4XX 0.00005 0.00071 0.00000 0.00000 0.00000 36 4YY 0.00006 -0.00038 0.00001 0.00001 0.00000 37 4ZZ 0.00000 0.00016 0.00000 0.00000 0.00000 38 4XY 0.00019 0.00037 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 40 4YZ 0.00001 0.00002 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 0.00076 0.00000 0.00000 0.00000 42 2S 0.00076 0.00474 0.00000 -0.00001 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00018 0.00000 0.00000 0.00000 47 2S 0.00021 0.00060 0.00002 -0.00005 -0.00004 48 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 N 1S 2.06155 27 2S -0.02730 0.40807 28 2PX 0.00000 0.00000 0.56832 29 2PY 0.00000 0.00000 0.00000 0.41897 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.57252 31 3S -0.03529 0.35054 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.18793 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.11011 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.18847 35 4XX -0.00054 -0.00719 0.00000 0.00000 0.00000 36 4YY -0.00073 -0.00266 0.00000 0.00000 0.00000 37 4ZZ -0.00052 -0.00807 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00177 0.02837 0.08380 0.00683 0.00531 42 2S -0.00003 -0.00037 0.03505 0.00250 0.00223 43 3PX -0.00039 0.00484 0.00142 0.00102 0.00080 44 3PY -0.00002 0.00022 0.00099 0.00078 0.00000 45 3PZ -0.00001 0.00006 0.00112 0.00000 0.00184 46 6 H 1S -0.00166 0.02576 0.00489 0.01177 0.07883 47 2S 0.00028 -0.00584 0.00221 0.00470 0.03695 48 3PX -0.00001 0.00006 0.00185 0.00000 0.00096 49 3PY -0.00004 0.00047 0.00001 0.00050 0.00165 50 3PZ -0.00036 0.00450 0.00071 0.00153 0.00091 31 32 33 34 35 31 3S 0.55203 32 3PX 0.00000 0.24659 33 3PY 0.00000 0.00000 0.12193 34 3PZ 0.00000 0.00000 0.00000 0.24654 35 4XX -0.00938 0.00000 0.00000 0.00000 0.00250 36 4YY -0.00446 0.00000 0.00000 0.00000 -0.00023 37 4ZZ -0.01016 0.00000 0.00000 0.00000 -0.00017 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.03654 0.07616 0.00426 0.00179 0.00764 42 2S -0.01564 0.05449 0.00226 0.00076 0.00612 43 3PX 0.00366 0.00001 0.00037 0.00032 0.00006 44 3PY 0.00004 0.00037 0.00090 -0.00003 0.00003 45 3PZ -0.00015 0.00054 -0.00005 0.00236 0.00002 46 6 H 1S 0.03539 0.00167 0.00493 0.07066 -0.00189 47 2S -0.02132 0.00049 0.00190 0.05585 -0.00290 48 3PX -0.00014 0.00237 -0.00005 0.00047 -0.00003 49 3PY 0.00016 -0.00003 0.00082 0.00063 -0.00003 50 3PZ 0.00350 0.00031 0.00051 -0.00001 -0.00011 36 37 38 39 40 36 4YY 0.00231 37 4ZZ -0.00016 0.00225 38 4XY 0.00000 0.00000 0.00113 39 4XZ 0.00000 0.00000 0.00000 0.00071 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 41 5 H 1S -0.00158 -0.00178 0.00093 -0.00035 0.00005 42 2S -0.00210 -0.00221 0.00015 -0.00007 0.00002 43 3PX -0.00010 -0.00012 0.00007 0.00004 -0.00002 44 3PY -0.00002 -0.00002 0.00005 -0.00001 -0.00001 45 3PZ -0.00001 -0.00003 -0.00001 0.00013 0.00000 46 6 H 1S -0.00154 0.00670 0.00005 -0.00021 0.00148 47 2S -0.00156 0.00611 0.00003 -0.00006 0.00028 48 3PX -0.00002 0.00002 0.00000 0.00013 -0.00001 49 3PY -0.00001 0.00006 0.00000 -0.00002 0.00004 50 3PZ -0.00012 0.00003 -0.00002 0.00004 0.00009 41 42 43 44 45 41 5 H 1S 0.21730 42 2S 0.08550 0.09285 43 3PX 0.00000 0.00000 0.00087 44 3PY 0.00000 0.00000 0.00000 0.00025 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00053 46 6 H 1S -0.00132 -0.01024 0.00005 0.00000 0.00019 47 2S -0.01190 -0.02280 -0.00019 0.00001 0.00038 48 3PX 0.00020 0.00037 0.00000 0.00000 0.00001 49 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00005 -0.00014 0.00002 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21984 47 2S 0.09565 0.11919 48 3PX 0.00000 0.00000 0.00052 49 3PY 0.00000 0.00000 0.00000 0.00034 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00085 Gross orbital populations: 1 1 1 N 1S 1.99192 2 2S 0.79360 3 2PX 0.88201 4 2PY 0.68807 5 2PZ 0.88522 6 3S 0.85736 7 3PX 0.54018 8 3PY 0.30793 9 3PZ 0.54068 10 4XX -0.00905 11 4YY 0.00602 12 4ZZ -0.01124 13 4XY 0.00765 14 4XZ 0.00034 15 4YZ 0.00888 16 2 H 1S 0.52651 17 2S 0.21820 18 3PX 0.00661 19 3PY 0.00506 20 3PZ 0.01208 21 3 H 1S 0.52292 22 2S 0.19559 23 3PX 0.01254 24 3PY 0.00407 25 3PZ 0.00685 26 4 N 1S 1.99192 27 2S 0.79360 28 2PX 0.88201 29 2PY 0.68807 30 2PZ 0.88522 31 3S 0.85736 32 3PX 0.54018 33 3PY 0.30793 34 3PZ 0.54068 35 4XX -0.00905 36 4YY 0.00602 37 4ZZ -0.01124 38 4XY 0.00765 39 4XZ 0.00034 40 4YZ 0.00888 41 5 H 1S 0.52292 42 2S 0.19559 43 3PX 0.01254 44 3PY 0.00407 45 3PZ 0.00685 46 6 H 1S 0.52651 47 2S 0.21820 48 3PX 0.00661 49 3PY 0.00506 50 3PZ 0.01208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.667209 0.335286 0.350463 0.232831 -0.053087 -0.043139 2 H 0.335286 0.532048 -0.045319 -0.043139 0.000873 -0.011287 3 H 0.350463 -0.045319 0.482803 -0.053087 0.006241 0.000873 4 N 0.232831 -0.043139 -0.053087 6.667209 0.350463 0.335286 5 H -0.053087 0.000873 0.006241 0.350463 0.482803 -0.045319 6 H -0.043139 -0.011287 0.000873 0.335286 -0.045319 0.532048 Mulliken charges: 1 1 N -0.489564 2 H 0.231538 3 H 0.258026 4 N -0.489564 5 H 0.258026 6 H 0.231538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 4 N 0.000000 APT charges: 1 1 N -0.187920 2 H 0.069054 3 H 0.118866 4 N -0.187920 5 H 0.118866 6 H 0.069054 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 4 N 0.000000 Electronic spatial extent (au): = 82.4675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.1371 Tot= 2.1371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0612 YY= -12.7251 ZZ= -12.7783 XY= -2.6911 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4603 YY= -0.2036 ZZ= -0.2568 XY= -2.6911 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.8010 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1817 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.3247 XYZ= 1.9655 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.1198 YYYY= -60.4935 ZZZZ= -17.3075 XXXY= -0.7190 XXXZ= 0.0000 YYYX= -1.2074 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.0410 XXZZ= -5.9212 YYZZ= -12.5557 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6328 N-N= 4.143900888452D+01 E-N=-3.440633307670D+02 KE= 1.108453183756D+02 Symmetry A KE= 5.698929239789D+01 Symmetry B KE= 5.385602597770D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.334351 21.961053 2 O -14.334222 21.963512 3 O -0.937921 1.877204 4 O -0.742137 1.890765 5 O -0.492665 1.379859 6 O -0.478947 1.326031 7 O -0.440997 1.553383 8 O -0.244842 1.747705 9 O -0.239952 1.723147 10 V 0.076790 1.021378 11 V 0.105687 1.375949 12 V 0.154559 1.047359 13 V 0.175413 1.189793 14 V 0.232334 2.187849 15 V 0.678335 2.729196 16 V 0.679254 1.983865 17 V 0.694745 2.319010 18 V 0.715990 2.132792 19 V 0.732252 2.292837 20 V 0.845300 2.345446 21 V 0.850164 2.770823 22 V 0.890136 2.509305 23 V 0.890696 2.875558 24 V 0.925864 2.631034 25 V 1.078617 2.071396 26 V 1.256214 2.179038 27 V 1.362439 2.401592 28 V 1.376634 2.426727 29 V 1.788171 2.882692 30 V 1.798326 2.813173 31 V 1.910768 2.992192 32 V 2.066850 3.138454 33 V 2.090267 3.549362 34 V 2.206751 3.245116 35 V 2.226593 3.147200 36 V 2.263052 3.317686 37 V 2.382281 3.471610 38 V 2.460845 3.601252 39 V 2.543473 3.475027 40 V 2.665007 4.037193 41 V 2.752437 3.817729 42 V 2.777835 3.856002 43 V 2.943680 4.038869 44 V 3.045275 4.130412 45 V 3.265953 5.768066 46 V 3.298509 5.714572 47 V 3.347349 5.230799 48 V 3.553613 5.475300 49 V 3.766884 8.870500 50 V 4.077393 9.227197 Total kinetic energy from orbitals= 1.108453183756D+02 Exact polarizability: 14.086 -2.111 18.703 0.000 0.000 13.806 Approx polarizability: 17.867 -2.345 22.786 0.000 0.000 17.703 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Hydrazine opt Storage needed: 7784 in NPA, 10201 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.20213 2 N 1 S Val( 2S) 1.45125 -0.55532 3 N 1 S Ryd( 3S) 0.00124 1.25387 4 N 1 S Ryd( 4S) 0.00001 3.77201 5 N 1 px Val( 2p) 1.57000 -0.19112 6 N 1 px Ryd( 3p) 0.00360 0.80701 7 N 1 py Val( 2p) 1.11114 -0.15344 8 N 1 py Ryd( 3p) 0.00391 0.73785 9 N 1 pz Val( 2p) 1.57995 -0.18923 10 N 1 pz Ryd( 3p) 0.00399 0.82979 11 N 1 dxy Ryd( 3d) 0.00099 2.15161 12 N 1 dxz Ryd( 3d) 0.00096 2.12009 13 N 1 dyz Ryd( 3d) 0.00127 2.18998 14 N 1 dx2y2 Ryd( 3d) 0.00164 2.46892 15 N 1 dz2 Ryd( 3d) 0.00151 2.46162 16 H 2 S Val( 1S) 0.64198 0.12150 17 H 2 S Ryd( 2S) 0.00233 0.58520 18 H 2 px Ryd( 2p) 0.00048 2.35695 19 H 2 py Ryd( 2p) 0.00030 2.41847 20 H 2 pz Ryd( 2p) 0.00069 2.90402 21 H 3 S Val( 1S) 0.62003 0.14457 22 H 3 S Ryd( 2S) 0.00157 0.59308 23 H 3 px Ryd( 2p) 0.00069 2.95583 24 H 3 py Ryd( 2p) 0.00022 2.40093 25 H 3 pz Ryd( 2p) 0.00050 2.37128 26 N 4 S Cor( 1S) 1.99975 -14.20213 27 N 4 S Val( 2S) 1.45125 -0.55532 28 N 4 S Ryd( 3S) 0.00124 1.25387 29 N 4 S Ryd( 4S) 0.00001 3.77201 30 N 4 px Val( 2p) 1.57000 -0.19112 31 N 4 px Ryd( 3p) 0.00360 0.80701 32 N 4 py Val( 2p) 1.11114 -0.15344 33 N 4 py Ryd( 3p) 0.00391 0.73785 34 N 4 pz Val( 2p) 1.57995 -0.18923 35 N 4 pz Ryd( 3p) 0.00399 0.82979 36 N 4 dxy Ryd( 3d) 0.00099 2.15161 37 N 4 dxz Ryd( 3d) 0.00096 2.12009 38 N 4 dyz Ryd( 3d) 0.00127 2.18998 39 N 4 dx2y2 Ryd( 3d) 0.00164 2.46892 40 N 4 dz2 Ryd( 3d) 0.00151 2.46162 41 H 5 S Val( 1S) 0.62003 0.14457 42 H 5 S Ryd( 2S) 0.00157 0.59308 43 H 5 px Ryd( 2p) 0.00069 2.95583 44 H 5 py Ryd( 2p) 0.00022 2.40093 45 H 5 pz Ryd( 2p) 0.00050 2.37128 46 H 6 S Val( 1S) 0.64198 0.12150 47 H 6 S Ryd( 2S) 0.00233 0.58520 48 H 6 px Ryd( 2p) 0.00048 2.35695 49 H 6 py Ryd( 2p) 0.00030 2.41847 50 H 6 pz Ryd( 2p) 0.00069 2.90402 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.73121 1.99975 5.71234 0.01912 7.73121 H 2 0.35422 0.00000 0.64198 0.00381 0.64578 H 3 0.37699 0.00000 0.62003 0.00298 0.62301 N 4 -0.73121 1.99975 5.71234 0.01912 7.73121 H 5 0.37699 0.00000 0.62003 0.00298 0.62301 H 6 0.35422 0.00000 0.64198 0.00381 0.64578 ======================================================================= * Total * 0.00000 3.99951 13.94868 0.05181 18.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9877% of 4) Valence 13.94868 ( 99.6334% of 14) Natural Minimal Basis 17.94819 ( 99.7122% of 18) Natural Rydberg Basis 0.05181 ( 0.2878% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.45)2p( 4.26)3p( 0.01)3d( 0.01) H 2 1S( 0.64) H 3 1S( 0.62) N 4 [core]2S( 1.45)2p( 4.26)3p( 0.01)3d( 0.01) H 5 1S( 0.62) H 6 1S( 0.64) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.92747 0.07253 2 5 0 2 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99951 ( 99.988% of 4) Valence Lewis 13.92796 ( 99.485% of 14) ================== ============================ Total Lewis 17.92747 ( 99.597% of 18) ----------------------------------------------------- Valence non-Lewis 0.05228 ( 0.290% of 18) Rydberg non-Lewis 0.02025 ( 0.113% of 18) ================== ============================ Total non-Lewis 0.07253 ( 0.403% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99670) BD ( 1) N 1 - H 2 ( 68.35%) 0.8268* N 1 s( 25.75%)p 2.88( 74.17%)d 0.00( 0.08%) 0.0000 0.5074 0.0033 0.0003 0.2189 0.0154 0.3176 0.0254 0.7694 0.0079 -0.0042 -0.0006 0.0093 -0.0020 0.0260 ( 31.65%) 0.5625* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0067 -0.0093 -0.0137 -0.0259 2. (1.99233) BD ( 1) N 1 - H 3 ( 69.19%) 0.8318* N 1 s( 25.85%)p 2.86( 74.06%)d 0.00( 0.08%) 0.0000 0.5085 0.0011 0.0005 -0.7872 -0.0081 0.2671 0.0185 -0.2215 -0.0153 -0.0067 -0.0024 0.0051 0.0226 -0.0151 ( 30.81%) 0.5551* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0039 0.0272 -0.0091 0.0113 3. (1.99709) BD ( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 24.92%)p 3.01( 74.95%)d 0.01( 0.13%) -0.0001 -0.4985 0.0259 -0.0005 -0.0205 -0.0068 0.8639 0.0452 -0.0243 0.0121 -0.0087 -0.0027 0.0141 0.0282 0.0149 ( 50.00%) 0.7071* N 4 s( 24.92%)p 3.01( 74.95%)d 0.01( 0.13%) -0.0001 -0.4985 0.0259 -0.0005 0.0205 0.0068 -0.8639 -0.0452 -0.0243 0.0121 -0.0087 0.0027 -0.0141 0.0282 0.0149 4. (1.99233) BD ( 1) N 4 - H 5 ( 69.19%) 0.8318* N 4 s( 25.85%)p 2.86( 74.06%)d 0.00( 0.08%) 0.0000 0.5085 0.0011 0.0005 0.7872 0.0081 -0.2671 -0.0185 -0.2215 -0.0153 -0.0067 0.0024 -0.0051 0.0226 -0.0151 ( 30.81%) 0.5551* H 5 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0039 -0.0272 0.0091 0.0113 5. (1.99670) BD ( 1) N 4 - H 6 ( 68.35%) 0.8268* N 4 s( 25.75%)p 2.88( 74.17%)d 0.00( 0.08%) 0.0000 0.5074 0.0033 0.0003 -0.2189 -0.0154 -0.3176 -0.0254 0.7694 0.0079 -0.0042 0.0006 -0.0093 -0.0020 0.0260 ( 31.65%) 0.5625* H 6 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0067 0.0093 0.0137 -0.0259 6. (1.99975) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99975) CR ( 1) N 4 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97641) LP ( 1) N 1 s( 23.51%)p 3.25( 76.41%)d 0.00( 0.07%) 0.0000 0.4848 0.0103 -0.0008 0.5741 -0.0326 0.2765 -0.0143 -0.5965 0.0321 -0.0096 0.0218 0.0104 -0.0066 -0.0050 9. (1.97641) LP ( 1) N 4 s( 23.51%)p 3.25( 76.41%)d 0.00( 0.07%) 0.0000 0.4848 0.0103 -0.0008 -0.5741 0.0326 -0.2765 0.0143 -0.5965 0.0321 -0.0096 -0.0218 -0.0104 -0.0066 -0.0050 10. (0.00235) RY*( 1) N 1 s( 4.71%)p16.26( 76.68%)d 3.95( 18.60%) 0.0000 -0.0050 0.2171 0.0015 -0.0289 -0.5879 -0.0120 -0.0545 0.0256 0.6455 0.3126 0.0329 -0.2864 -0.0396 0.0602 11. (0.00154) RY*( 2) N 1 s( 14.40%)p 1.76( 25.40%)d 4.18( 60.20%) 0.0000 0.0021 0.3733 0.0681 0.0057 -0.2696 -0.0159 0.2256 -0.0001 -0.3608 0.5052 -0.0024 0.5545 -0.1971 -0.0221 12. (0.00052) RY*( 3) N 1 s( 8.06%)p 8.79( 70.80%)d 2.62( 21.15%) 0.0000 -0.0001 0.2665 -0.0977 0.0097 -0.4456 0.0168 -0.3845 0.0190 -0.6007 -0.2005 0.0394 -0.3854 0.1341 0.0565 13. (0.00008) RY*( 4) N 1 s( 8.57%)p 8.02( 68.73%)d 2.65( 22.70%) 14. (0.00000) RY*( 5) N 1 s( 65.12%)p 0.52( 33.57%)d 0.02( 1.31%) 15. (0.00000) RY*( 6) N 1 s( 0.17%)p99.99( 19.68%)d99.99( 80.15%) 16. (0.00000) RY*( 7) N 1 s( 0.05%)p 4.17( 0.19%)d99.99( 99.76%) 17. (0.00000) RY*( 8) N 1 s( 98.56%)p 0.00( 0.46%)d 0.01( 0.98%) 18. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 3.89%)d24.70( 96.11%) 19. (0.00000) RY*(10) N 1 s( 0.32%)p 3.14( 1.00%)d99.99( 98.68%) 20. (0.00238) RY*( 1) H 2 s( 98.94%)p 0.01( 1.06%) 0.0083 0.9947 -0.0462 0.0848 0.0353 21. (0.00061) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) -0.0040 0.0330 0.7653 0.2719 -0.5824 22. (0.00023) RY*( 3) H 2 s( 0.64%)p99.99( 99.36%) 0.0029 0.0799 0.5205 -0.7873 0.3208 23. (0.00000) RY*( 4) H 2 s( 0.40%)p99.99( 99.60%) 24. (0.00162) RY*( 1) H 3 s( 96.34%)p 0.04( 3.66%) 0.0049 0.9815 -0.0833 0.0653 0.1592 25. (0.00057) RY*( 2) H 3 s( 2.49%)p39.22( 97.51%) -0.0039 0.1576 0.5661 0.2381 -0.7733 26. (0.00020) RY*( 3) H 3 s( 1.07%)p92.67( 98.93%) 0.0066 0.1031 -0.3122 -0.8241 -0.4613 27. (0.00001) RY*( 4) H 3 s( 0.20%)p99.99( 99.80%) 28. (0.00235) RY*( 1) N 4 s( 4.71%)p16.26( 76.68%)d 3.95( 18.60%) 0.0000 -0.0050 0.2171 0.0015 0.0289 0.5879 0.0120 0.0545 0.0256 0.6455 0.3126 -0.0329 0.2864 -0.0396 0.0602 29. (0.00154) RY*( 2) N 4 s( 14.40%)p 1.76( 25.40%)d 4.18( 60.20%) 0.0000 0.0021 0.3733 0.0681 -0.0057 0.2696 0.0159 -0.2256 -0.0001 -0.3608 0.5052 0.0024 -0.5545 -0.1971 -0.0221 30. (0.00052) RY*( 3) N 4 s( 8.06%)p 8.79( 70.80%)d 2.62( 21.15%) 0.0000 -0.0001 0.2665 -0.0977 -0.0097 0.4456 -0.0168 0.3845 0.0190 -0.6007 -0.2005 -0.0394 0.3854 0.1341 0.0565 31. (0.00008) RY*( 4) N 4 s( 8.57%)p 8.02( 68.73%)d 2.65( 22.70%) 32. (0.00000) RY*( 5) N 4 s( 65.12%)p 0.52( 33.57%)d 0.02( 1.31%) 33. (0.00000) RY*( 6) N 4 s( 0.17%)p99.99( 19.68%)d99.99( 80.15%) 34. (0.00000) RY*( 7) N 4 s( 0.05%)p 4.17( 0.19%)d99.99( 99.76%) 35. (0.00000) RY*( 8) N 4 s( 98.56%)p 0.00( 0.46%)d 0.01( 0.98%) 36. (0.00000) RY*( 9) N 4 s( 0.00%)p 1.00( 3.89%)d24.70( 96.11%) 37. (0.00000) RY*(10) N 4 s( 0.32%)p 3.14( 1.00%)d99.99( 98.68%) 38. (0.00162) RY*( 1) H 5 s( 96.34%)p 0.04( 3.66%) 0.0049 0.9815 0.0833 -0.0653 0.1592 39. (0.00057) RY*( 2) H 5 s( 2.49%)p39.22( 97.51%) -0.0039 0.1576 -0.5661 -0.2381 -0.7733 40. (0.00020) RY*( 3) H 5 s( 1.07%)p92.67( 98.93%) 0.0066 0.1031 0.3122 0.8241 -0.4613 41. (0.00001) RY*( 4) H 5 s( 0.20%)p99.99( 99.80%) 42. (0.00238) RY*( 1) H 6 s( 98.94%)p 0.01( 1.06%) 0.0083 0.9947 0.0462 -0.0848 0.0353 43. (0.00061) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) -0.0040 0.0330 -0.7653 -0.2719 -0.5824 44. (0.00023) RY*( 3) H 6 s( 0.64%)p99.99( 99.36%) 0.0029 0.0799 -0.5205 0.7873 0.3208 45. (0.00000) RY*( 4) H 6 s( 0.40%)p99.99( 99.60%) 46. (0.01563) BD*( 1) N 1 - H 2 ( 31.65%) 0.5625* N 1 s( 25.75%)p 2.88( 74.17%)d 0.00( 0.08%) 0.0000 -0.5074 -0.0033 -0.0003 -0.2189 -0.0154 -0.3176 -0.0254 -0.7694 -0.0079 0.0042 0.0006 -0.0093 0.0020 -0.0260 ( 68.35%) -0.8268* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0067 0.0093 0.0137 0.0259 47. (0.00969) BD*( 1) N 1 - H 3 ( 30.81%) 0.5551* N 1 s( 25.85%)p 2.86( 74.06%)d 0.00( 0.08%) 0.0000 -0.5085 -0.0011 -0.0005 0.7872 0.0081 -0.2671 -0.0185 0.2215 0.0153 0.0067 0.0024 -0.0051 -0.0226 0.0151 ( 69.19%) -0.8318* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0039 -0.0272 0.0091 -0.0113 48. (0.00163) BD*( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 24.92%)p 3.01( 74.95%)d 0.01( 0.13%) -0.0001 -0.4985 0.0259 -0.0005 -0.0205 -0.0068 0.8639 0.0452 -0.0243 0.0121 -0.0087 -0.0027 0.0141 0.0282 0.0149 ( 50.00%) -0.7071* N 4 s( 24.92%)p 3.01( 74.95%)d 0.01( 0.13%) -0.0001 -0.4985 0.0259 -0.0005 0.0205 0.0068 -0.8639 -0.0452 -0.0243 0.0121 -0.0087 0.0027 -0.0141 0.0282 0.0149 49. (0.00969) BD*( 1) N 4 - H 5 ( 30.81%) 0.5551* N 4 s( 25.85%)p 2.86( 74.06%)d 0.00( 0.08%) 0.0000 -0.5085 -0.0011 -0.0005 -0.7872 -0.0081 0.2671 0.0185 0.2215 0.0153 0.0067 -0.0024 0.0051 -0.0226 0.0151 ( 69.19%) -0.8318* H 5 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0039 0.0272 -0.0091 -0.0113 50. (0.01563) BD*( 1) N 4 - H 6 ( 31.65%) 0.5625* N 4 s( 25.75%)p 2.88( 74.17%)d 0.00( 0.08%) 0.0000 -0.5074 -0.0033 -0.0003 0.2189 0.0154 0.3176 0.0254 -0.7694 -0.0079 0.0042 -0.0006 0.0093 0.0020 -0.0260 ( 68.35%) -0.8268* H 6 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0067 -0.0093 -0.0137 0.0259 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 25.5 60.3 28.1 55.7 3.4 -- -- -- 2. BD ( 1) N 1 - H 3 102.9 162.6 105.7 160.3 3.6 -- -- -- 3. BD ( 1) N 1 - N 4 90.0 270.0 89.2 271.7 1.9 89.2 91.7 1.9 4. BD ( 1) N 4 - H 5 102.9 342.6 105.7 340.3 3.6 -- -- -- 5. BD ( 1) N 4 - H 6 25.5 240.3 28.1 235.7 3.4 -- -- -- 8. LP ( 1) N 1 -- -- 133.2 25.8 -- -- -- -- 9. LP ( 1) N 4 -- -- 133.2 205.8 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 28. RY*( 1) N 4 0.82 1.59 0.032 1. BD ( 1) N 1 - H 2 / 48. BD*( 1) N 1 - N 4 0.51 0.93 0.019 2. BD ( 1) N 1 - H 3 / 28. RY*( 1) N 4 1.08 1.58 0.037 2. BD ( 1) N 1 - H 3 / 49. BD*( 1) N 4 - H 5 2.07 1.10 0.043 4. BD ( 1) N 4 - H 5 / 10. RY*( 1) N 1 1.08 1.58 0.037 4. BD ( 1) N 4 - H 5 / 47. BD*( 1) N 1 - H 3 2.07 1.10 0.043 5. BD ( 1) N 4 - H 6 / 10. RY*( 1) N 1 0.82 1.59 0.032 5. BD ( 1) N 4 - H 6 / 48. BD*( 1) N 1 - N 4 0.51 0.93 0.019 6. CR ( 1) N 1 / 31. RY*( 4) N 4 0.74 15.32 0.095 7. CR ( 1) N 4 / 13. RY*( 4) N 1 0.74 15.32 0.095 8. LP ( 1) N 1 / 21. RY*( 2) H 2 0.98 2.67 0.046 8. LP ( 1) N 1 / 25. RY*( 2) H 3 0.94 2.64 0.045 8. LP ( 1) N 1 / 29. RY*( 2) N 4 1.08 2.11 0.043 8. LP ( 1) N 1 / 49. BD*( 1) N 4 - H 5 1.29 0.80 0.029 8. LP ( 1) N 1 / 50. BD*( 1) N 4 - H 6 5.09 0.79 0.057 9. LP ( 1) N 4 / 11. RY*( 2) N 1 1.08 2.11 0.043 9. LP ( 1) N 4 / 39. RY*( 2) H 5 0.94 2.64 0.045 9. LP ( 1) N 4 / 43. RY*( 2) H 6 0.98 2.67 0.046 9. LP ( 1) N 4 / 46. BD*( 1) N 1 - H 2 5.09 0.79 0.057 9. LP ( 1) N 4 / 47. BD*( 1) N 1 - H 3 1.29 0.80 0.029 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N2) 1. BD ( 1) N 1 - H 2 1.99670 -0.61369 28(v),48(g) 2. BD ( 1) N 1 - H 3 1.99233 -0.60653 49(v),28(v) 3. BD ( 1) N 1 - N 4 1.99709 -0.74374 4. BD ( 1) N 4 - H 5 1.99233 -0.60653 47(v),10(v) 5. BD ( 1) N 4 - H 6 1.99670 -0.61369 10(v),48(g) 6. CR ( 1) N 1 1.99975 -14.20193 31(v) 7. CR ( 1) N 4 1.99975 -14.20193 13(v) 8. LP ( 1) N 1 1.97641 -0.31185 50(v),49(v),29(v),21(v) 25(v) 9. LP ( 1) N 4 1.97641 -0.31185 46(v),47(v),11(v),43(v) 39(v) 10. RY*( 1) N 1 0.00235 0.97559 11. RY*( 2) N 1 0.00154 1.79752 12. RY*( 3) N 1 0.00052 1.21320 13. RY*( 4) N 1 0.00008 1.11996 14. RY*( 5) N 1 0.00000 1.14644 15. RY*( 6) N 1 0.00000 1.86260 16. RY*( 7) N 1 0.00000 2.11655 17. RY*( 8) N 1 0.00000 3.74580 18. RY*( 9) N 1 0.00000 2.30795 19. RY*( 10) N 1 0.00000 2.48674 20. RY*( 1) H 2 0.00238 0.61687 21. RY*( 2) H 2 0.00061 2.35628 22. RY*( 3) H 2 0.00023 2.33756 23. RY*( 4) H 2 0.00000 2.94079 24. RY*( 1) H 3 0.00162 0.66992 25. RY*( 2) H 3 0.00057 2.32787 26. RY*( 3) H 3 0.00020 2.36077 27. RY*( 4) H 3 0.00001 2.95100 28. RY*( 1) N 4 0.00235 0.97559 29. RY*( 2) N 4 0.00154 1.79752 30. RY*( 3) N 4 0.00052 1.21320 31. RY*( 4) N 4 0.00008 1.11996 32. RY*( 5) N 4 0.00000 1.14644 33. RY*( 6) N 4 0.00000 1.86260 34. RY*( 7) N 4 0.00000 2.11655 35. RY*( 8) N 4 0.00000 3.74580 36. RY*( 9) N 4 0.00000 2.30795 37. RY*( 10) N 4 0.00000 2.48674 38. RY*( 1) H 5 0.00162 0.66992 39. RY*( 2) H 5 0.00057 2.32787 40. RY*( 3) H 5 0.00020 2.36077 41. RY*( 4) H 5 0.00001 2.95100 42. RY*( 1) H 6 0.00238 0.61687 43. RY*( 2) H 6 0.00061 2.35628 44. RY*( 3) H 6 0.00023 2.33756 45. RY*( 4) H 6 0.00000 2.94079 46. BD*( 1) N 1 - H 2 0.01563 0.47544 47. BD*( 1) N 1 - H 3 0.00969 0.49282 48. BD*( 1) N 1 - N 4 0.00163 0.31503 49. BD*( 1) N 4 - H 5 0.00969 0.49282 50. BD*( 1) N 4 - H 6 0.01563 0.47544 ------------------------------- Total Lewis 17.92747 ( 99.5971%) Valence non-Lewis 0.05228 ( 0.2904%) Rydberg non-Lewis 0.02025 ( 0.1125%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.5966 0.0014 0.0016 0.0017 12.8042 13.4603 Low frequencies --- 430.3918 817.6874 1012.2890 Diagonal vibrational polarizability: 1.5529537 2.5697299 9.3893360 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 430.3918 817.6874 1012.2890 Red. masses -- 1.0510 1.9468 1.1767 Frc consts -- 0.1147 0.7669 0.7104 IR Inten -- 42.9660 68.4840 148.1876 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.01 0.02 0.06 0.17 -0.05 -0.04 -0.04 0.06 2 1 -0.47 -0.03 0.15 -0.30 -0.30 0.26 0.34 0.17 -0.15 3 1 0.16 0.04 -0.47 -0.18 -0.16 0.40 0.22 0.42 -0.31 4 7 -0.03 -0.01 0.02 -0.06 -0.17 -0.05 -0.04 -0.04 -0.06 5 1 -0.16 -0.04 -0.47 0.18 0.16 0.40 0.22 0.42 0.31 6 1 0.47 0.03 0.15 0.30 0.30 0.26 0.34 0.17 0.15 4 5 6 A B A Frequencies -- 1129.7303 1303.2854 1337.9201 Red. masses -- 1.8960 1.1772 1.2325 Frc consts -- 1.4257 1.1781 1.2998 IR Inten -- 10.7712 4.6365 3.4843 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.18 0.03 0.00 0.00 0.08 0.08 -0.04 0.00 2 1 0.19 0.57 -0.19 0.06 0.48 -0.13 -0.16 0.42 -0.10 3 1 0.04 0.15 -0.22 -0.08 -0.47 -0.11 -0.09 -0.51 0.09 4 7 0.03 -0.18 0.03 0.00 0.00 -0.08 -0.08 0.04 0.00 5 1 -0.04 -0.15 -0.22 -0.08 -0.47 0.11 0.09 0.51 0.09 6 1 -0.19 -0.57 -0.19 0.06 0.48 0.13 0.16 -0.42 -0.10 7 8 9 B A B Frequencies -- 1683.0839 1697.8012 3430.9804 Red. masses -- 1.0884 1.0476 1.0540 Frc consts -- 1.8166 1.7793 7.3102 IR Inten -- 9.8226 10.0730 27.9695 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.05 0.00 0.00 0.03 0.02 0.00 0.02 0.04 2 1 -0.36 0.40 -0.05 0.34 -0.28 0.04 -0.18 -0.24 -0.59 3 1 0.02 0.30 0.34 -0.03 -0.44 -0.33 0.22 -0.06 0.09 4 7 0.02 -0.05 0.00 0.00 -0.03 0.02 0.00 0.02 -0.04 5 1 0.02 0.30 -0.34 0.03 0.44 -0.33 0.22 -0.06 -0.09 6 1 -0.36 0.40 0.05 -0.34 0.28 0.04 -0.18 -0.24 0.59 10 11 12 A A B Frequencies -- 3443.1718 3551.6396 3557.9066 Red. masses -- 1.0507 1.0919 1.0884 Frc consts -- 7.3391 8.1152 8.1176 IR Inten -- 6.1386 1.5653 0.1407 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.02 -0.03 -0.05 0.00 -0.03 0.05 -0.01 0.03 2 1 0.16 0.22 0.56 0.06 0.11 0.30 -0.04 -0.08 -0.21 3 1 -0.30 0.09 -0.11 0.58 -0.17 0.14 -0.62 0.19 -0.16 4 7 -0.01 0.02 -0.03 0.05 0.00 -0.03 0.05 -0.01 -0.03 5 1 0.30 -0.09 -0.11 -0.58 0.17 0.14 -0.62 0.19 0.16 6 1 -0.16 -0.22 0.56 -0.06 -0.11 0.30 -0.04 -0.08 0.21 ------------------- - 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 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.59900 74.39510 74.47241 X -0.08407 0.99646 0.00000 Y 0.99646 0.08407 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 6.87466 1.16424 1.16303 Rotational constants (GHZ): 143.24484 24.25887 24.23369 Zero-point vibrational energy 139938.5 (Joules/Mol) 33.44610 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 619.24 1176.47 1456.46 1625.43 1875.13 (Kelvin) 1924.97 2421.58 2442.75 4936.41 4953.95 5110.01 5119.03 Zero-point correction= 0.053300 (Hartree/Particle) Thermal correction to Energy= 0.056569 Thermal correction to Enthalpy= 0.057513 Thermal correction to Gibbs Free Energy= 0.031339 Sum of electronic and zero-point Energies= -111.815356 Sum of electronic and thermal Energies= -111.812086 Sum of electronic and thermal Enthalpies= -111.811142 Sum of electronic and thermal Free Energies= -111.837316 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 35.498 8.960 55.088 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 17.508 Vibrational 33.720 2.998 1.256 Vibration 1 0.792 1.404 0.857 Q Log10(Q) Ln(Q) Total Bot 0.384673D-14 -14.414909 -33.191554 Total V=0 0.126248D+11 10.101224 23.258928 Vib (Bot) 0.360907D-24 -24.442605 -56.281178 Vib (Bot) 1 0.404714D+00 -0.392852 -0.904575 Vib (V=0) 0.118448D+01 0.073528 0.169303 Vib (V=0) 1 0.114327D+01 0.058148 0.133891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712758D+07 6.852942 15.779482 Rotational 0.149539D+04 3.174754 7.310142 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000070047 0.000087089 0.000149546 2 1 -0.000018013 -0.000012439 -0.000014220 3 1 0.000005479 0.000005414 0.000003351 4 7 -0.000070045 -0.000085951 -0.000150203 5 1 -0.000005473 -0.000000191 -0.000006369 6 1 0.000018006 0.000006078 0.000017895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150203 RMS 0.000062899 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169626 RMS 0.000046877 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 R4 R5 R1 0.42583 R2 -0.00056 0.44580 R3 0.00655 0.00600 0.34938 R4 -0.00057 -0.00120 0.00600 0.44580 R5 0.00245 -0.00057 0.00655 -0.00056 0.42583 A1 0.01371 0.01114 -0.02656 -0.00190 0.00027 A2 -0.00345 0.00276 0.04895 -0.00229 -0.00645 A3 0.00256 0.00263 0.05815 0.00525 0.00371 A4 0.00371 0.00525 0.05815 0.00263 0.00256 A5 -0.00645 -0.00229 0.04895 0.00276 -0.00345 A6 0.00027 -0.00190 -0.02656 0.01114 0.01371 D1 0.00680 0.00880 0.00090 -0.00811 -0.01035 D2 0.00587 0.00844 0.03064 0.00844 0.00587 D3 -0.00942 -0.00774 -0.02884 -0.00774 -0.00942 D4 -0.01035 -0.00811 0.00090 0.00880 0.00680 A1 A2 A3 A4 A5 A1 0.06346 A2 -0.05156 0.17628 A3 -0.05507 -0.03676 0.17286 A4 -0.00953 0.00211 0.01537 0.17286 A5 0.00218 -0.00278 0.00211 -0.03676 0.17628 A6 0.00236 0.00218 -0.00953 -0.05507 -0.05156 D1 0.00845 0.00415 0.00934 -0.00981 -0.00483 D2 0.00672 0.00655 0.00828 0.00828 0.00655 D3 -0.00682 -0.00723 -0.00875 -0.00875 -0.00723 D4 -0.00855 -0.00483 -0.00981 0.00934 0.00415 A6 D1 D2 D3 D4 A6 0.06346 D1 -0.00855 0.01991 D2 0.00672 0.00103 0.01772 D3 -0.00682 0.00179 -0.01566 0.01925 D4 0.00845 -0.01709 0.00103 0.00179 0.01991 ITU= 0 Eigenvalues --- 0.00550 0.04014 0.05099 0.13850 0.16988 Eigenvalues --- 0.21117 0.21491 0.40944 0.42464 0.43213 Eigenvalues --- 0.44835 0.44898 Angle between quadratic step and forces= 60.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045125 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.56D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92870 0.00001 0.00000 0.00004 0.00004 1.92874 R2 1.92035 0.00000 0.00000 -0.00002 -0.00002 1.92033 R3 2.71454 -0.00017 0.00000 -0.00080 -0.00080 2.71373 R4 1.92035 0.00000 0.00000 -0.00002 -0.00002 1.92033 R5 1.92870 0.00001 0.00000 0.00004 0.00004 1.92874 A1 1.86614 0.00000 0.00000 0.00016 0.00016 1.86630 A2 1.95407 0.00004 0.00000 0.00051 0.00051 1.95457 A3 1.86585 -0.00002 0.00000 0.00026 0.00026 1.86611 A4 1.86585 -0.00002 0.00000 0.00026 0.00026 1.86611 A5 1.95407 0.00004 0.00000 0.00051 0.00051 1.95457 A6 1.86614 0.00000 0.00000 0.00016 0.00016 1.86630 D1 -1.57438 0.00000 0.00000 0.00074 0.00074 -1.57364 D2 0.46381 0.00001 0.00000 0.00136 0.00136 0.46517 D3 2.67061 -0.00001 0.00000 0.00012 0.00012 2.67073 D4 -1.57438 0.00000 0.00000 0.00074 0.00074 -1.57364 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-9.356856D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0206 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0162 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4365 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0162 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.922 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.9598 -DE/DX = 0.0 ! ! A3 A(3,1,4) 106.9055 -DE/DX = 0.0 ! ! A4 A(1,4,5) 106.9055 -DE/DX = 0.0 ! ! A5 A(1,4,6) 111.9598 -DE/DX = 0.0 ! ! A6 A(5,4,6) 106.922 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -90.2054 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 26.5743 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 153.0149 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -90.2054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d,p)|H4N2|VN616|23-Fe b-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Hydrazine opt||0,1|N,-4.921012768,0.5099807751,0.727802177 3|H,-5.277796177,-0.4162262188,0.965542111|H,-4.1822296469,0.375584713 1,0.0431078531|N,-4.3268838993,1.1637932912,1.8604930346|H,-5.06524731 31,1.6910373318,2.3182072574|H,-3.9718048918,0.4946722958,2.5445033156 ||Version=EM64W-G09RevD.01|State=1-A|HF=-111.8686553|RMSD=1.621e-009|R MSF=6.290e-005|ZeroPoint=0.0532998|Thermal=0.0565691|Dipole=-0.0007778 ,-0.7280299,0.4206418|DipoleDeriv=-0.2963704,0.1516946,-0.2079264,0.15 61493,-0.1308903,0.0213702,-0.0754998,0.1387494,-0.1364994,0.2212146,- 0.0561728,0.0147391,-0.1659106,-0.0868802,-0.0499404,0.0226052,0.01423 94,0.0728267,0.0752372,-0.0074964,0.1421062,-0.0021233,0.1507908,-0.14 01749,0.0598179,-0.0613289,0.130571,-0.2971255,-0.255731,0.0275114,-0. 1433371,-0.2037428,0.0962052,0.0973216,-0.02139,-0.0628917,0.07544,0.1 271847,0.0644629,0.053138,0.2225147,-0.0198688,0.0278935,-0.0985878,0. 0586442,0.2216041,0.0405208,-0.0408932,0.1020837,0.0482077,0.0924086,- 0.1321384,0.0283179,-0.0626507|Polar=13.2855464,0.1754494,15.2315139,0 .3026988,2.4679711,18.0777788|PG=C02 [X(H4N2)]|NImag=0||0.39821354,0.1 3218965,0.48825240,-0.19626439,0.03529183,0.50497319,-0.06025823,-0.08 731422,0.03868474,0.08196854,-0.14231063,-0.33669917,0.08084588,0.1330 0551,0.34802591,0.05694907,0.09053572,-0.08655528,-0.04245438,-0.07770 305,0.09302166,-0.25753668,0.00879971,0.22189762,-0.01278768,0.0090510 3,0.00523170,0.25781169,0.02764246,-0.04800855,-0.05347215,-0.02889782 ,0.00076722,0.02887430,-0.01222597,0.05660600,0.17225491,-0.02822952,- 0.18931967,0.01050962,-0.00016777,-0.00658680,-0.19764367,0.04416291,0 .23061923,-0.08115986,-0.03589720,-0.02915470,-0.01044603,0.00090699,- 0.01804154,0.01121135,0.01523069,0.01555646,0.39742692,-0.00734844,-0. 10627033,-0.02314670,-0.01777097,-0.01381086,-0.03847167,-0.00380042,- 0.00827652,-0.01537269,-0.23596046,0.47101769,-0.04572712,-0.09568083, -0.17486546,-0.00921056,-0.00178776,-0.00286613,-0.02375128,-0.0143711 6,-0.02657771,0.01642377,0.02467548,0.52299452,0.01118541,-0.01869758, -0.01514608,0.00037703,-0.00275051,-0.00172227,0.00092409,-0.00130839, -0.00271942,-0.25722952,0.18815462,0.11820914,0.25748432,0.00585260,-0 .00912225,-0.01584240,0.00198568,-0.00283048,-0.00151289,-0.00170530,- 0.00112339,-0.00052820,0.13571258,-0.11923782,-0.06905768,-0.16538592, 0.14952506,0.02097490,-0.01492145,-0.02570605,0.00063766,-0.00043346,- 0.00013562,-0.00249639,-0.00641675,-0.00513351,0.10969955,-0.09423819, -0.11839755,-0.10903648,0.09744645,0.13802755,-0.01044418,0.00091965,- 0.02001719,0.00114638,0.00209762,0.00003741,0.00037724,-0.00044097,0.0 0204211,-0.05980285,0.07672567,-0.05594394,-0.01274132,0.02354036,-0.0 1977925,0.08146474,-0.01602562,0.01184790,-0.02367647,-0.00100818,0.00 454738,-0.00172241,-0.00011905,0.00003523,0.00013527,0.12000742,-0.223 42216,0.15622195,-0.00001224,-0.01721112,0.01856341,-0.10284233,0.2242 0277,-0.00818736,0.01300425,-0.02852674,0.00183292,-0.00075384,0.00312 216,-0.00323799,0.00122286,-0.00300154,-0.09448354,0.14655377,-0.20028 767,0.01041511,-0.01050529,0.01134519,0.09366086,-0.14952175,0.2173486 1||-0.00007005,-0.00008709,-0.00014955,0.00001801,0.00001244,0.0000142 2,-0.00000548,-0.00000541,-0.00000335,0.00007005,0.00008595,0.00015020 ,0.00000547,0.00000019,0.00000637,-0.00001801,-0.00000608,-0.00001790| ||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 10:48:11 2017.