Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2016 ****************************************** %chk=H:\1styearlab\SMacer_P4_optf_pop.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -1.03912 3.75813 1.20055 P -0.58668 2.11558 1.17544 P -0.83945 3.0875 -0.51136 P 0.83617 3.46823 0.64634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7039 estimate D2E/DX2 ! ! R2 R(1,3) 1.8494 estimate D2E/DX2 ! ! R3 R(1,4) 1.9768 estimate D2E/DX2 ! ! R4 R(2,3) 1.9631 estimate D2E/DX2 ! ! R5 R(2,4) 2.0332 estimate D2E/DX2 ! ! R6 R(3,4) 2.0719 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -73.7141 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.039124 3.758131 1.200552 2 15 0 -0.586681 2.115579 1.175439 3 15 0 -0.839452 3.087499 -0.511359 4 15 0 0.836168 3.468225 0.646343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 1.703911 0.000000 3 P 1.849393 1.963112 0.000000 4 P 1.976844 2.033247 2.071938 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.388679 -0.329256 0.944124 2 15 0 -0.449068 -0.795635 -0.693605 3 15 0 -0.456595 1.108699 -0.216879 4 15 0 1.294342 0.016192 -0.033639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8108923 4.4614841 3.8779664 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.1631902741 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.80D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.22401817 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.09565 -77.08560 -77.07400 -77.06436 -6.57528 Alpha occ. eigenvalues -- -6.57054 -6.56727 -6.56185 -4.73793 -4.73437 Alpha occ. eigenvalues -- -4.73283 -4.73261 -4.72955 -4.72914 -4.72790 Alpha occ. eigenvalues -- -4.72524 -4.72473 -4.72098 -4.71946 -4.71892 Alpha occ. eigenvalues -- -0.95795 -0.60649 -0.59395 -0.54221 -0.38720 Alpha occ. eigenvalues -- -0.33101 -0.30291 -0.29754 -0.27499 -0.27297 Alpha virt. eigenvalues -- -0.02600 -0.01688 -0.00476 0.00135 0.02496 Alpha virt. eigenvalues -- 0.05489 0.11060 0.20226 0.21504 0.24234 Alpha virt. eigenvalues -- 0.24532 0.24830 0.27050 0.31375 0.36265 Alpha virt. eigenvalues -- 0.38569 0.39029 0.39616 0.41189 0.43002 Alpha virt. eigenvalues -- 0.43834 0.45975 0.51451 0.53616 0.56532 Alpha virt. eigenvalues -- 0.59655 0.62179 0.73420 0.75312 0.78379 Alpha virt. eigenvalues -- 0.79017 0.81806 0.84258 0.88981 0.90453 Alpha virt. eigenvalues -- 0.98210 1.12421 1.15045 1.21002 1.22792 Alpha virt. eigenvalues -- 1.33373 1.52653 3.28107 3.45429 3.48276 Alpha virt. eigenvalues -- 3.53472 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.09565 -77.08560 -77.07400 -77.06436 -6.57528 1 1 P 1S -0.00015 -0.00003 0.00051 0.99623 -0.00325 2 2S 0.00003 0.00007 0.00011 0.01414 0.01195 3 2PX 0.00001 0.00000 0.00000 0.00004 0.00014 4 2PY 0.00000 0.00002 0.00000 0.00004 0.00005 5 2PZ -0.00002 -0.00002 -0.00002 -0.00009 -0.00017 6 3S 0.00046 0.00047 0.00033 -0.02764 0.00012 7 3PX 0.00018 -0.00002 -0.00002 -0.00010 -0.00089 8 3PY 0.00003 0.00013 -0.00004 -0.00009 -0.00014 9 3PZ -0.00005 -0.00006 -0.00002 0.00013 0.00030 10 4S -0.00103 -0.00126 -0.00172 0.00809 0.00479 11 4PX -0.00048 0.00010 0.00013 0.00052 0.00259 12 4PY -0.00006 -0.00055 0.00037 0.00049 0.00024 13 4PZ 0.00011 0.00022 0.00062 -0.00178 -0.00033 14 5XX -0.00004 -0.00001 0.00009 0.00935 -0.00080 15 5YY -0.00004 -0.00007 0.00007 0.00937 -0.00025 16 5ZZ -0.00008 -0.00008 -0.00017 0.00946 -0.00026 17 5XY 0.00000 0.00000 -0.00001 0.00000 -0.00013 18 5XZ 0.00001 0.00001 0.00000 0.00000 0.00035 19 5YZ 0.00001 0.00007 -0.00007 0.00001 0.00004 20 2 P 1S -0.00027 -0.00039 0.99623 -0.00050 -0.00362 21 2S 0.00002 0.00003 0.01415 0.00010 0.01334 22 2PX 0.00000 0.00000 0.00005 0.00000 0.00016 23 2PY 0.00001 0.00001 0.00008 0.00001 0.00014 24 2PZ 0.00001 0.00001 0.00007 0.00002 0.00013 25 3S 0.00040 0.00048 -0.02747 0.00034 0.00045 26 3PX 0.00019 -0.00001 -0.00010 -0.00001 -0.00083 27 3PY 0.00007 0.00019 -0.00016 -0.00001 -0.00032 28 3PZ 0.00004 0.00001 -0.00009 0.00002 -0.00020 29 4S -0.00098 -0.00123 0.00735 -0.00196 0.00506 30 4PX -0.00047 0.00007 0.00053 0.00008 0.00253 31 4PY -0.00013 -0.00056 0.00108 -0.00008 0.00061 32 4PZ -0.00007 -0.00005 0.00118 -0.00080 0.00032 33 5XX 0.00000 -0.00003 0.00934 0.00009 -0.00093 34 5YY -0.00004 -0.00005 0.00935 0.00006 -0.00045 35 5ZZ -0.00005 -0.00007 0.00943 -0.00017 -0.00035 36 5XY 0.00001 0.00000 0.00000 -0.00001 -0.00032 37 5XZ 0.00001 -0.00001 0.00000 -0.00001 -0.00026 38 5YZ -0.00001 -0.00001 0.00003 -0.00009 -0.00006 39 3 P 1S -0.00061 0.99624 0.00041 0.00004 -0.00442 40 2S 0.00001 0.01414 0.00005 0.00007 0.01636 41 2PX 0.00000 0.00005 0.00000 0.00000 0.00017 42 2PY -0.00001 -0.00011 -0.00002 -0.00002 -0.00021 43 2PZ 0.00000 0.00002 0.00000 0.00001 0.00004 44 3S 0.00035 -0.02729 0.00046 0.00045 0.00082 45 3PX 0.00019 -0.00011 -0.00001 0.00000 -0.00079 46 3PY -0.00009 0.00024 -0.00017 -0.00010 0.00041 47 3PZ 0.00001 -0.00004 -0.00006 0.00008 -0.00004 48 4S -0.00093 0.00660 -0.00133 -0.00161 0.00481 49 4PX -0.00046 0.00047 0.00007 0.00007 0.00253 50 4PY 0.00014 -0.00133 0.00058 0.00049 -0.00075 51 4PZ -0.00001 0.00032 0.00023 -0.00054 0.00007 52 5XX 0.00002 0.00932 -0.00002 0.00001 -0.00099 53 5YY -0.00003 0.00933 -0.00006 -0.00009 -0.00060 54 5ZZ -0.00003 0.00933 -0.00005 -0.00005 -0.00042 55 5XY -0.00004 0.00001 0.00001 0.00001 0.00045 56 5XZ 0.00001 0.00000 -0.00001 0.00000 -0.00008 57 5YZ 0.00000 -0.00001 0.00000 0.00007 0.00002 58 4 P 1S 0.99624 0.00063 0.00028 0.00016 -0.27392 59 2S 0.01414 0.00003 0.00003 0.00004 1.02288 60 2PX -0.00013 0.00000 -0.00001 -0.00002 -0.00953 61 2PY 0.00000 0.00000 0.00000 0.00000 -0.00012 62 2PZ 0.00000 0.00000 0.00000 0.00001 0.00019 63 3S -0.02715 0.00032 0.00039 0.00042 0.08220 64 3PX 0.00029 -0.00017 -0.00016 -0.00015 -0.00311 65 3PY 0.00000 0.00012 -0.00008 -0.00003 -0.00010 66 3PZ -0.00001 -0.00002 -0.00007 0.00008 0.00017 67 4S 0.00603 -0.00102 -0.00118 -0.00138 -0.02805 68 4PX -0.00124 0.00037 0.00044 0.00050 0.00758 69 4PY -0.00003 -0.00037 0.00031 0.00015 0.00015 70 4PZ 0.00005 0.00006 0.00025 -0.00042 -0.00030 71 5XX 0.00929 0.00002 -0.00002 -0.00005 -0.01866 72 5YY 0.00932 -0.00001 -0.00002 -0.00002 -0.01972 73 5ZZ 0.00932 -0.00002 -0.00003 -0.00004 -0.01981 74 5XY 0.00000 -0.00004 0.00001 -0.00001 0.00011 75 5XZ 0.00000 0.00001 0.00002 0.00001 -0.00012 76 5YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -6.57054 -6.56727 -6.56185 -4.73793 -4.73437 1 1 P 1S -0.01225 -0.04450 -0.26984 -0.00033 0.00000 2 2S 0.04547 0.16580 1.00812 0.00112 -0.00012 3 2PX 0.00013 0.00053 0.00343 -0.02997 -0.00378 4 2PY 0.00028 0.00035 0.00308 -0.00854 0.00807 5 2PZ -0.00062 -0.00228 -0.01132 0.03402 -0.00060 6 3S 0.00265 0.01299 0.08734 -0.00177 -0.00036 7 3PX 0.00019 0.00034 0.00112 0.00113 0.00019 8 3PY -0.00096 0.00080 0.00104 0.00008 0.00001 9 3PZ 0.00046 0.00050 -0.00517 0.00025 -0.00001 10 4S 0.00459 0.00089 -0.04227 0.00254 0.00174 11 4PX -0.00101 -0.00159 -0.00307 0.00091 -0.00019 12 4PY 0.00282 -0.00322 -0.00273 0.00071 0.00230 13 4PZ -0.00055 -0.00117 0.01197 -0.00166 -0.00046 14 5XX -0.00086 -0.00340 -0.02031 0.00159 0.00015 15 5YY -0.00123 -0.00331 -0.02009 0.00007 -0.00017 16 5ZZ -0.00091 -0.00332 -0.01861 0.00025 -0.00003 17 5XY 0.00002 0.00004 0.00009 0.00035 -0.00031 18 5XZ -0.00007 -0.00006 -0.00028 -0.00083 -0.00014 19 5YZ 0.00034 -0.00017 -0.00021 -0.00017 0.00011 20 2 P 1S -0.01552 -0.26958 0.04535 -0.00031 -0.00007 21 2S 0.05773 1.00688 -0.16985 0.00101 0.00003 22 2PX 0.00021 0.00384 -0.00064 -0.03286 -0.01527 23 2PY 0.00056 0.00750 -0.00116 -0.02783 -0.00023 24 2PZ 0.00048 0.00791 -0.00089 -0.02939 -0.00677 25 3S 0.00395 0.08512 -0.01570 -0.00214 -0.00095 26 3PX 0.00012 0.00125 -0.00019 0.00089 0.00039 27 3PY -0.00092 0.00278 -0.00078 -0.00018 -0.00009 28 3PZ -0.00002 0.00332 -0.00206 -0.00049 -0.00015 29 4S 0.00504 -0.03469 0.01590 0.00116 0.00489 30 4PX -0.00073 -0.00343 -0.00013 0.00087 -0.00042 31 4PY 0.00272 -0.00693 0.00120 0.00101 0.00309 32 4PZ 0.00009 -0.00675 0.00584 0.00066 0.00149 33 5XX -0.00120 -0.02015 0.00327 0.00175 0.00052 34 5YY -0.00192 -0.01962 0.00321 0.00044 -0.00026 35 5ZZ -0.00111 -0.01904 0.00284 0.00021 -0.00014 36 5XY 0.00002 0.00025 -0.00003 0.00080 0.00004 37 5XZ 0.00006 0.00026 -0.00009 0.00052 0.00028 38 5YZ -0.00016 0.00083 -0.00029 0.00022 0.00003 39 3 P 1S -0.27317 0.01739 0.00962 -0.00028 0.00032 40 2S 1.02019 -0.06522 -0.03617 0.00094 -0.00097 41 2PX 0.00367 -0.00024 -0.00013 -0.03507 0.04986 42 2PY -0.00962 0.00046 0.00022 0.04744 -0.06516 43 2PZ 0.00207 -0.00015 0.00005 -0.00935 0.01331 44 3S 0.08363 -0.00636 -0.00390 -0.00196 0.00159 45 3PX 0.00112 -0.00005 -0.00005 0.00054 0.00014 46 3PY -0.00344 0.00144 0.00094 0.00073 -0.00181 47 3PZ 0.00096 0.00014 -0.00090 -0.00023 0.00042 48 4S -0.03089 0.01109 0.00876 -0.00045 -0.00595 49 4PX -0.00303 -0.00043 -0.00034 0.00095 0.00048 50 4PY 0.00797 -0.00444 -0.00262 -0.00021 0.00480 51 4PZ -0.00194 -0.00048 0.00333 -0.00005 -0.00078 52 5XX -0.01988 0.00117 0.00066 0.00162 -0.00104 53 5YY -0.01879 0.00025 0.00032 0.00063 0.00011 54 5ZZ -0.01986 0.00121 0.00050 0.00017 0.00015 55 5XY -0.00030 0.00003 0.00004 -0.00096 0.00046 56 5XZ 0.00008 0.00003 -0.00006 0.00012 -0.00011 57 5YZ -0.00043 -0.00015 0.00046 -0.00005 -0.00003 58 4 P 1S 0.00474 0.00380 0.00245 -0.00295 0.00024 59 2S -0.01787 -0.01438 -0.00932 0.01151 -0.00093 60 2PX 0.00005 0.00002 0.00000 0.98035 -0.09434 61 2PY 0.00007 -0.00006 -0.00002 0.09875 0.98345 62 2PZ -0.00002 -0.00004 0.00007 -0.04909 0.00703 63 3S -0.00197 -0.00183 -0.00135 -0.00118 0.00028 64 3PX 0.00093 0.00098 0.00076 0.03183 -0.00271 65 3PY -0.00048 0.00045 0.00014 0.00319 0.02919 66 3PZ 0.00010 0.00026 -0.00057 -0.00174 0.00022 67 4S 0.00709 0.00827 0.00687 -0.00482 -0.00027 68 4PX -0.00263 -0.00316 -0.00258 -0.00641 0.00094 69 4PY 0.00193 -0.00209 -0.00070 -0.00082 -0.00905 70 4PZ -0.00026 -0.00085 0.00254 0.00031 -0.00007 71 5XX -0.00050 -0.00059 -0.00042 -0.00328 0.00005 72 5YY 0.00003 0.00003 0.00011 0.00123 -0.00010 73 5ZZ 0.00022 0.00012 0.00001 0.00121 -0.00023 74 5XY 0.00043 -0.00039 -0.00010 -0.00042 -0.00169 75 5XZ -0.00009 -0.00024 0.00047 0.00040 -0.00003 76 5YZ 0.00001 -0.00007 0.00008 0.00002 -0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -4.73283 -4.73261 -4.72955 -4.72914 -4.72790 1 1 P 1S 0.00000 -0.00090 -0.00067 0.00156 0.00055 2 2S 0.00034 0.00365 0.00266 -0.00660 -0.00194 3 2PX 0.02015 -0.00540 0.00701 0.01808 0.00396 4 2PY -0.00295 -0.06482 0.01372 -0.08056 0.06358 5 2PZ 0.00942 0.13685 0.13471 -0.32876 -0.08835 6 3S 0.00135 -0.00054 -0.00015 -0.00106 0.00081 7 3PX -0.00081 -0.00056 -0.00036 0.00092 0.00053 8 3PY 0.00002 -0.00003 0.00007 -0.00036 0.00066 9 3PZ 0.00036 0.00290 0.00370 -0.00942 -0.00255 10 4S -0.01010 0.00339 0.00239 0.00101 -0.00935 11 4PX 0.00070 0.00030 0.00231 0.00092 -0.00152 12 4PY -0.00055 0.00168 -0.00021 0.00134 0.00078 13 4PZ 0.00547 -0.00301 -0.00224 0.00318 0.00612 14 5XX -0.00065 0.00009 0.00030 -0.00038 0.00026 15 5YY 0.00039 0.00104 -0.00009 -0.00009 -0.00063 16 5ZZ 0.00019 -0.00018 -0.00054 0.00129 0.00083 17 5XY -0.00026 -0.00013 -0.00043 -0.00005 0.00008 18 5XZ 0.00032 0.00023 0.00035 -0.00033 -0.00007 19 5YZ 0.00000 -0.00066 0.00012 -0.00067 0.00004 20 2 P 1S -0.00023 -0.00093 -0.00126 0.00326 0.00006 21 2S 0.00069 0.00363 0.00486 -0.01302 -0.00049 22 2PX -0.02344 -0.02119 -0.04580 0.17282 0.00720 23 2PY -0.03309 -0.15145 -0.18573 0.45282 -0.04853 24 2PZ -0.02280 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65 3PY -0.04082 0.00000 0.00000 0.00000 0.51054 66 3PZ 0.00000 -0.04836 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.50515 0.00000 0.00000 68 4PX 0.00000 0.00000 0.00000 0.07392 0.00000 69 4PY -0.00645 0.00000 0.00000 0.00000 0.12030 70 4PZ 0.00000 -0.00762 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 -0.00025 0.00000 0.00000 72 5YY 0.00000 0.00000 -0.00944 0.00000 0.00000 73 5ZZ 0.00000 0.00000 -0.01295 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PZ 0.57649 67 4S 0.00000 0.47652 68 4PX 0.00000 0.00000 0.04374 69 4PY 0.00000 0.00000 0.00000 0.07380 70 4PZ 0.14875 0.00000 0.00000 0.00000 0.10028 71 5XX 0.00000 -0.01689 0.00000 0.00000 0.00000 72 5YY 0.00000 0.00353 0.00000 0.00000 0.00000 73 5ZZ 0.00000 0.00334 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5XX 0.01210 72 5YY -0.00106 0.00592 73 5ZZ -0.00126 -0.00004 0.00623 74 5XY 0.00000 0.00000 0.00000 0.01334 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.01241 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 5YZ 0.00421 Gross orbital populations: 1 1 1 P 1S 1.99857 2 2S 1.99037 3 2PX 1.98814 4 2PY 1.98868 5 2PZ 1.98881 6 3S 1.25247 7 3PX 0.79384 8 3PY 0.82843 9 3PZ 0.93683 10 4S 0.60379 11 4PX 0.16036 12 4PY 0.11399 13 4PZ 0.13201 14 5XX 0.01219 15 5YY 0.01589 16 5ZZ 0.03232 17 5XY 0.03297 18 5XZ 0.05438 19 5YZ 0.05827 20 2 P 1S 1.99858 21 2S 1.99041 22 2PX 1.98824 23 2PY 1.98816 24 2PZ 1.98938 25 3S 1.27310 26 3PX 0.78544 27 3PY 0.81765 28 3PZ 0.89724 29 4S 0.64479 30 4PX 0.18705 31 4PY 0.17393 32 4PZ 0.10465 33 5XX 0.00875 34 5YY 0.02008 35 5ZZ 0.02413 36 5XY 0.03186 37 5XZ 0.04070 38 5YZ 0.04341 39 3 P 1S 1.99859 40 2S 1.99048 41 2PX 1.98843 42 2PY 1.98791 43 2PZ 1.98948 44 3S 1.30070 45 3PX 0.77400 46 3PY 0.80083 47 3PZ 0.85705 48 4S 0.65640 49 4PX 0.20259 50 4PY 0.14390 51 4PZ 0.18676 52 5XX 0.00640 53 5YY 0.02606 54 5ZZ -0.00106 55 5XY 0.03754 56 5XZ 0.02106 57 5YZ 0.04261 58 4 P 1S 1.99860 59 2S 1.99061 60 2PX 1.98752 61 2PY 1.98877 62 2PZ 1.98953 63 3S 1.32531 64 3PX 0.75262 65 3PY 0.76925 66 3PZ 0.84740 67 4S 0.65300 68 4PX 0.13781 69 4PY 0.21163 70 4PZ 0.24644 71 5XX 0.02310 72 5YY -0.00494 73 5ZZ -0.00872 74 5XY 0.04125 75 5XZ 0.03790 76 5YZ 0.01330 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.752836 0.001601 0.090306 0.137576 2 P 0.001601 14.705710 0.152966 0.147280 3 P 0.090306 0.152966 14.623246 0.143218 4 P 0.137576 0.147280 0.143218 14.572315 Mulliken charges: 1 1 P 0.017681 2 P -0.007556 3 P -0.009736 4 P -0.000389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.017681 2 P -0.007556 3 P -0.009736 4 P -0.000389 Electronic spatial extent (au): = 413.5841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0316 Y= 0.0202 Z= 0.0240 Tot= 0.0445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8908 YY= -49.7037 ZZ= -52.1982 XY= 0.1117 XZ= -0.0583 YZ= 0.0169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3735 YY= 0.5605 ZZ= -1.9340 XY= 0.1117 XZ= -0.0583 YZ= 0.0169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6854 YYY= -2.6533 ZZZ= -2.6516 XYY= 1.8084 XXY= -0.1726 XXZ= 0.4337 XZZ= 2.2304 YZZ= 2.9949 YYZ= 2.4949 XYZ= 0.0277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.3672 YYYY= -218.6613 ZZZZ= -189.6458 XXXY= 1.1108 XXXZ= -0.9263 YYYX= 1.0669 YYYZ= -1.3160 ZZZX= 1.1066 ZZZY= 1.3949 XXYY= -76.1670 XXZZ= -72.0691 YYZZ= -68.5868 XXYZ= -0.1148 YYXZ= -0.9046 ZZXY= -1.0464 N-N= 3.711631902741D+02 E-N=-3.990721761569D+03 KE= 1.363322087410D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.095655 106.044309 2 O -77.085595 106.043397 3 O -77.073997 106.042048 4 O -77.064360 106.041223 5 O -6.575284 15.670872 6 O -6.570541 15.663320 7 O -6.567272 15.649476 8 O -6.561851 15.652624 9 O -4.737927 14.685582 10 O -4.734367 14.706704 11 O -4.732827 14.707890 12 O -4.732609 14.669684 13 O -4.729548 14.693433 14 O -4.729142 14.650586 15 O -4.727904 14.700643 16 O -4.725237 14.691154 17 O -4.724726 14.692181 18 O -4.720977 14.686724 19 O -4.719458 14.692361 20 O -4.718918 14.699681 21 O -0.957948 2.141674 22 O -0.606490 2.050998 23 O -0.593947 2.075220 24 O -0.542210 1.926031 25 O -0.387205 1.624420 26 O -0.331015 1.846646 27 O -0.302906 1.755523 28 O -0.297544 1.761660 29 O -0.274989 1.651180 30 O -0.272974 1.743801 31 V -0.026004 1.318832 32 V -0.016878 1.435528 33 V -0.004758 1.392743 34 V 0.001346 1.393796 35 V 0.024958 1.284427 36 V 0.054890 1.152517 37 V 0.110597 0.776151 38 V 0.202258 1.128277 39 V 0.215043 1.250509 40 V 0.242344 1.381790 41 V 0.245316 1.384819 42 V 0.248296 1.828259 43 V 0.270495 1.482887 44 V 0.313754 2.313464 45 V 0.362654 2.684016 46 V 0.385689 2.112575 47 V 0.390285 2.089650 48 V 0.396155 2.242907 49 V 0.411888 2.152665 50 V 0.430021 2.335726 51 V 0.438342 1.809445 52 V 0.459747 2.445010 53 V 0.514509 1.902543 54 V 0.536161 1.913100 55 V 0.565321 1.936840 56 V 0.596552 2.066383 57 V 0.621788 2.015474 58 V 0.734205 2.331720 59 V 0.753120 2.132919 60 V 0.783789 2.298354 61 V 0.790171 2.119494 62 V 0.818064 2.244747 63 V 0.842583 2.311673 64 V 0.889814 2.441553 65 V 0.904529 2.352864 66 V 0.982096 2.375953 67 V 1.124213 2.985200 68 V 1.150449 3.127788 69 V 1.210017 3.109921 70 V 1.227919 3.203006 71 V 1.333728 3.711460 72 V 1.526531 4.480868 73 V 3.281067 11.171706 74 V 3.454286 10.757694 75 V 3.482763 10.967190 76 V 3.534722 11.107340 Total kinetic energy from orbitals= 1.363322087410D+03 ******************************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: Title Card Required Storage needed: 17752 in NPA, 23367 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.31817 2 P 1 S Cor( 2S) 1.99886 -7.00877 3 P 1 S Val( 3S) 1.58485 -0.64764 4 P 1 S Ryd( 4S) 0.00940 0.84305 5 P 1 S Ryd( 5S) 0.00004 3.08049 6 P 1 px Cor( 2p) 1.99980 -4.71398 7 P 1 px Val( 3p) 0.99512 -0.17382 8 P 1 px Ryd( 4p) 0.00694 0.32076 9 P 1 py Cor( 2p) 1.99987 -4.71283 10 P 1 py Val( 3p) 1.00292 -0.16513 11 P 1 py Ryd( 4p) 0.00506 0.32782 12 P 1 pz Cor( 2p) 1.99954 -4.71314 13 P 1 pz Val( 3p) 1.29430 -0.21940 14 P 1 pz Ryd( 4p) 0.00944 0.35675 15 P 1 dxy Ryd( 3d) 0.01316 0.69059 16 P 1 dxz Ryd( 3d) 0.03032 0.77096 17 P 1 dyz Ryd( 3d) 0.02726 0.91299 18 P 1 dx2y2 Ryd( 3d) 0.01246 0.80624 19 P 1 dz2 Ryd( 3d) 0.03111 0.93573 20 P 2 S Cor( 1S) 2.00000 -76.33490 21 P 2 S Cor( 2S) 1.99896 -7.02937 22 P 2 S Val( 3S) 1.63403 -0.64776 23 P 2 S Ryd( 4S) 0.00924 0.66582 24 P 2 S Ryd( 5S) 0.00003 3.32177 25 P 2 px Cor( 2p) 1.99982 -4.72054 26 P 2 px Val( 3p) 1.00680 -0.17793 27 P 2 px Ryd( 4p) 0.00615 0.31832 28 P 2 py Cor( 2p) 1.99978 -4.72057 29 P 2 py Val( 3p) 1.07900 -0.19000 30 P 2 py Ryd( 4p) 0.00697 0.31795 31 P 2 pz Cor( 2p) 1.99964 -4.71828 32 P 2 pz Val( 3p) 1.14828 -0.18160 33 P 2 pz Ryd( 4p) 0.00400 0.34894 34 P 2 dxy Ryd( 3d) 0.01591 0.71517 35 P 2 dxz Ryd( 3d) 0.01901 0.74345 36 P 2 dyz Ryd( 3d) 0.02405 0.80115 37 P 2 dx2y2 Ryd( 3d) 0.01498 0.82885 38 P 2 dz2 Ryd( 3d) 0.01727 1.03455 39 P 3 S Cor( 1S) 2.00000 -76.42981 40 P 3 S Cor( 2S) 1.99921 -7.00154 41 P 3 S Val( 3S) 1.69877 -0.63310 42 P 3 S Ryd( 4S) 0.00947 0.58486 43 P 3 S Ryd( 5S) 0.00001 3.37227 44 P 3 px Cor( 2p) 1.99988 -4.72601 45 P 3 px Val( 3p) 1.01306 -0.17893 46 P 3 px Ryd( 4p) 0.00422 0.31972 47 P 3 py Cor( 2p) 1.99974 -4.72652 48 P 3 py Val( 3p) 1.08633 -0.19523 49 P 3 py Ryd( 4p) 0.00583 0.31781 50 P 3 pz Cor( 2p) 1.99992 -4.72380 51 P 3 pz Val( 3p) 1.09834 -0.16617 52 P 3 pz Ryd( 4p) 0.00257 0.33566 53 P 3 dxy Ryd( 3d) 0.01897 0.75932 54 P 3 dxz Ryd( 3d) 0.00763 0.69004 55 P 3 dyz Ryd( 3d) 0.01427 0.94324 56 P 3 dx2y2 Ryd( 3d) 0.01743 0.88589 57 P 3 dz2 Ryd( 3d) 0.01225 0.75936 58 P 4 S Cor( 1S) 2.00000 -76.50602 59 P 4 S Cor( 2S) 1.99937 -6.97654 60 P 4 S Val( 3S) 1.75270 -0.62571 61 P 4 S Ryd( 4S) 0.01004 0.53593 62 P 4 S Ryd( 5S) 0.00001 3.37716 63 P 4 px Cor( 2p) 1.99980 -4.73349 64 P 4 px Val( 3p) 1.02541 -0.19647 65 P 4 px Ryd( 4p) 0.00516 0.30874 66 P 4 py Cor( 2p) 1.99994 -4.73158 67 P 4 py Val( 3p) 1.01617 -0.17370 68 P 4 py Ryd( 4p) 0.00233 0.32547 69 P 4 pz Cor( 2p) 1.99995 -4.73004 70 P 4 pz Val( 3p) 1.13895 -0.17310 71 P 4 pz Ryd( 4p) 0.00235 0.33151 72 P 4 dxy Ryd( 3d) 0.01513 0.84684 73 P 4 dxz Ryd( 3d) 0.01286 0.86278 74 P 4 dyz Ryd( 3d) 0.00448 0.70495 75 P 4 dx2y2 Ryd( 3d) 0.01443 0.79792 76 P 4 dz2 Ryd( 3d) 0.00866 0.74014 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on P 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 -0.02044 9.99807 4.87719 0.14519 15.02044 P 2 0.01608 9.99820 4.86812 0.11759 14.98392 P 3 0.01209 9.99875 4.89651 0.09264 14.98791 P 4 -0.00773 9.99906 4.93323 0.07545 15.00773 ======================================================================= * Total * 0.00000 39.99409 19.57504 0.43087 60.00000 Natural Population -------------------------------------------------------- Core 39.99409 ( 99.9852% of 40) Valence 19.57504 ( 97.8752% of 20) Natural Minimal Basis 59.56913 ( 99.2819% of 60) Natural Rydberg Basis 0.43087 ( 0.7181% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.58)3p( 3.29)4S( 0.01)3d( 0.11)4p( 0.02) P 2 [core]3S( 1.63)3p( 3.23)4S( 0.01)3d( 0.09)4p( 0.02) P 3 [core]3S( 1.70)3p( 3.20)4S( 0.01)3d( 0.07)4p( 0.01) P 4 [core]3S( 1.75)3p( 3.18)4S( 0.01)3d( 0.06)4p( 0.01) 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 59.74892 0.25108 20 6 0 4 0 0 0.12 2(2) 1.90 59.74892 0.25108 20 6 0 4 0 0 0.12 3(1) 1.80 59.74892 0.25108 20 6 0 4 0 0 0.12 4(2) 1.80 59.74892 0.25108 20 6 0 4 0 0 0.12 5(1) 1.70 59.74892 0.25108 20 6 0 4 0 0 0.12 6(2) 1.70 59.74892 0.25108 20 6 0 4 0 0 0.12 7(1) 1.60 59.74892 0.25108 20 6 0 4 0 0 0.12 8(2) 1.60 59.74892 0.25108 20 6 0 4 0 0 0.12 9(1) 1.50 59.74892 0.25108 20 6 0 4 0 0 0.12 10(2) 1.50 59.74892 0.25108 20 6 0 4 0 0 0.12 11(1) 1.90 59.74892 0.25108 20 6 0 4 0 0 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on P 2 -------------------------------------------------------- Core 39.99409 ( 99.985% of 40) Valence Lewis 19.75483 ( 98.774% of 20) ================== ============================ Total Lewis 59.74892 ( 99.582% of 60) ----------------------------------------------------- Valence non-Lewis 0.06212 ( 0.104% of 60) Rydberg non-Lewis 0.18896 ( 0.315% of 60) ================== ============================ Total non-Lewis 0.25108 ( 0.418% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98846) BD ( 1) P 1 - P 2 ( 50.31%) 0.7093* P 1 s( 18.37%)p 4.35( 79.86%)d 0.10( 1.78%) 0.0000 -0.0004 -0.4250 0.0555 0.0011 0.0000 0.1832 -0.0214 0.0000 0.4772 -0.0335 0.0003 0.7319 0.0039 0.0041 -0.0063 -0.0535 0.0068 -0.1216 ( 49.69%) 0.7049* P 2 s( 17.87%)p 4.51( 80.61%)d 0.08( 1.52%) 0.0000 -0.0005 -0.4184 0.0602 0.0020 -0.0001 0.1201 -0.0204 -0.0002 0.0217 -0.0212 -0.0002 -0.8889 0.0134 0.0002 -0.0097 -0.0599 0.0085 -0.1069 2. (1.97714) BD ( 1) P 1 - P 3 ( 50.21%) 0.7086* P 1 s( 12.55%)p 6.82( 85.61%)d 0.15( 1.83%) 0.0000 0.0004 0.3519 -0.0413 0.0017 0.0000 -0.2033 0.0129 0.0003 0.8508 -0.0159 -0.0003 -0.3001 -0.0227 0.0045 0.0106 -0.1172 -0.0612 0.0269 ( 49.79%) 0.7056* P 3 s( 11.61%)p 7.50( 87.05%)d 0.12( 1.34%) 0.0000 0.0006 0.3365 -0.0532 -0.0013 0.0000 -0.1284 0.0151 -0.0003 -0.4649 0.0017 0.0001 0.7985 -0.0079 -0.0043 0.0096 -0.0979 -0.0607 0.0038 3. (1.96503) BD ( 1) P 1 - P 4 ( 49.66%) 0.7047* P 1 s( 8.66%)p10.34( 89.49%)d 0.21( 1.85%) 0.0000 0.0003 0.2928 -0.0284 0.0041 0.0004 0.9370 -0.0022 0.0001 0.0660 0.0035 -0.0002 -0.1096 -0.0249 0.0362 -0.1139 -0.0159 0.0625 -0.0089 ( 50.34%) 0.7095* P 4 s( 7.53%)p12.13( 91.28%)d 0.16( 1.19%) 0.0000 0.0006 0.2700 -0.0487 -0.0004 -0.0003 -0.5162 0.0058 0.0000 -0.2219 0.0065 0.0001 0.7727 -0.0001 0.0280 -0.0806 -0.0128 0.0633 -0.0215 4. (1.96873) BD ( 1) P 2 - P 3 ( 49.85%) 0.7061* P 2 s( 8.08%)p11.16( 90.19%)d 0.21( 1.73%) 0.0000 0.0005 0.2824 -0.0322 0.0022 0.0000 -0.1994 0.0075 0.0004 0.9180 0.0019 0.0001 -0.1386 0.0148 0.0068 -0.0104 0.0666 -0.0997 -0.0527 ( 50.15%) 0.7081* P 3 s( 7.60%)p11.96( 90.93%)d 0.19( 1.47%) 0.0000 0.0006 0.2727 -0.0406 0.0003 0.0000 -0.1840 0.0105 -0.0004 -0.7363 0.0007 0.0000 -0.5773 0.0008 -0.0013 -0.0093 0.0462 -0.0955 -0.0576 5. (1.96475) BD ( 1) P 2 - P 4 ( 49.58%) 0.7042* P 2 s( 7.22%)p12.61( 91.05%)d 0.24( 1.73%) 0.0000 0.0004 0.2675 -0.0256 0.0038 0.0004 0.9458 -0.0001 0.0002 0.1248 0.0097 0.0001 0.0056 0.0185 0.0839 0.0761 0.0236 0.0513 -0.0355 ( 50.42%) 0.7100* P 4 s( 6.45%)p14.31( 92.28%)d 0.20( 1.27%) 0.0000 0.0006 0.2504 -0.0422 0.0006 -0.0004 -0.5158 0.0025 -0.0001 -0.5504 0.0097 -0.0001 -0.5947 -0.0047 0.0671 0.0579 0.0159 0.0546 -0.0404 6. (1.97176) BD ( 1) P 3 - P 4 ( 49.78%) 0.7056* P 3 s( 6.88%)p13.31( 91.57%)d 0.23( 1.55%) 0.0000 0.0004 0.2608 -0.0278 0.0031 0.0003 0.9488 -0.0044 -0.0002 -0.1198 -0.0153 0.0000 -0.0270 0.0055 -0.1055 0.0198 -0.0057 0.0402 -0.0484 ( 50.22%) 0.7086* P 4 s( 6.54%)p14.09( 92.13%)d 0.20( 1.34%) 0.0000 0.0005 0.2531 -0.0365 0.0017 -0.0004 -0.4993 -0.0022 0.0001 0.7959 -0.0091 0.0000 -0.1958 -0.0019 -0.0922 0.0173 -0.0033 0.0480 -0.0473 7. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99886) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0003 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 9. (1.99980) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 10. (1.99987) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99955) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 12. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99896) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0003 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 14. (1.99982) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99978) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0005 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 16. (1.99965) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) P 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99921) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0003 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 19. (1.99987) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99975) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 1.0000 -0.0006 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 21. (1.99992) CR ( 5) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 1) P 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99937) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 24. (1.99980) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 25. (1.99994) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99995) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.97246) LP ( 1) P 1 s( 60.94%)p 0.64( 38.75%)d 0.01( 0.31%) 0.0000 -0.0002 0.7800 0.0311 -0.0006 -0.0002 -0.1601 -0.0108 -0.0002 -0.1490 -0.0094 0.0005 0.5816 0.0350 -0.0064 0.0243 0.0240 -0.0009 -0.0435 28. (1.97691) LP ( 1) P 2 s( 67.26%)p 0.48( 32.56%)d 0.00( 0.18%) 0.0000 -0.0002 0.8197 0.0249 -0.0004 -0.0002 -0.1793 -0.0099 -0.0003 -0.3491 -0.0175 -0.0003 -0.4132 -0.0213 -0.0160 -0.0176 -0.0328 0.0110 -0.0075 29. (1.98302) LP ( 1) P 3 s( 74.32%)p 0.34( 25.58%)d 0.00( 0.10%) 0.0000 -0.0002 0.8619 0.0190 -0.0002 -0.0001 -0.1797 -0.0079 0.0003 0.4562 0.0175 -0.0001 -0.1225 -0.0054 0.0194 -0.0046 0.0104 0.0184 0.0140 30. (1.98658) LP ( 1) P 4 s( 79.91%)p 0.25( 20.04%)d 0.00( 0.06%) 0.0000 -0.0002 0.8938 0.0152 -0.0002 0.0003 0.4473 0.0132 0.0000 -0.0037 -0.0005 0.0000 -0.0117 -0.0002 0.0013 0.0000 0.0000 -0.0210 0.0113 31. (0.03056) RY*( 1) P 1 s( 4.42%)p 6.45( 28.53%)d15.16( 67.05%) 0.0000 0.0000 0.0271 0.2077 0.0186 0.0000 0.0352 0.2144 0.0000 0.0344 0.1899 0.0000 -0.0726 -0.4422 -0.1058 0.4017 0.4148 -0.0866 -0.5642 32. (0.01874) RY*( 2) P 1 s( 0.15%)p99.99( 23.09%)d99.99( 76.76%) 0.0000 0.0000 0.0006 0.0381 0.0061 0.0000 0.0422 0.4432 0.0000 -0.0146 -0.1552 0.0000 0.0072 0.0910 0.0456 0.6136 -0.3235 0.5044 0.1730 33. (0.01309) RY*( 3) P 1 s( 0.25%)p30.42( 7.57%)d99.99( 92.18%) 0.0000 0.0000 0.0032 0.0495 0.0054 0.0000 0.0062 0.0638 0.0000 0.0182 0.2483 0.0000 0.0009 0.0982 -0.9262 -0.1405 -0.0737 0.1923 0.0408 34. (0.00175) RY*( 4) P 1 s( 0.28%)p99.99( 54.90%)d99.99( 44.82%) 0.0000 0.0000 0.0108 0.0501 0.0141 0.0000 -0.0556 -0.6426 0.0000 0.0368 0.3416 0.0000 -0.0293 -0.1184 0.1565 0.0633 0.0165 0.6420 -0.0851 35. (0.00150) RY*( 5) P 1 s( 0.47%)p99.99( 74.07%)d53.63( 25.46%) 0.0000 0.0000 0.0157 0.0636 0.0214 0.0000 -0.0234 -0.2797 0.0000 -0.0730 -0.7435 0.0000 -0.0588 -0.3169 -0.2153 -0.0598 -0.3086 0.0746 -0.3222 36. (0.00025) RY*( 6) P 1 s( 2.86%)p22.79( 65.19%)d11.17( 31.95%) 0.0000 0.0000 -0.0065 0.0815 0.1481 0.0000 -0.0165 0.1069 0.0000 -0.0172 0.1230 0.0000 0.0973 -0.7844 0.0104 -0.1324 -0.1207 -0.0239 0.5355 37. (0.00011) RY*( 7) P 1 s( 88.35%)p 0.04( 3.94%)d 0.09( 7.71%) 0.0000 0.0000 0.0163 0.9366 0.0779 0.0000 -0.0108 0.0647 0.0000 -0.0039 0.0401 0.0000 -0.0691 0.1694 0.1223 -0.1957 -0.1534 -0.0124 -0.0116 38. (0.00003) RY*( 8) P 1 s( 2.91%)p 7.40( 21.54%)d25.95( 75.55%) 39. (0.00003) RY*( 9) P 1 s( 1.84%)p14.08( 25.98%)d39.13( 72.18%) 40. (0.00000) RY*(10) P 1 s( 97.94%)p 0.02( 1.48%)d 0.01( 0.59%) 41. (0.02397) RY*( 1) P 2 s( 9.71%)p 2.99( 29.03%)d 6.31( 61.26%) 0.0000 0.0000 0.0318 0.3099 0.0074 0.0000 0.0406 0.2433 0.0000 0.0751 0.4115 0.0000 0.0447 0.2291 -0.3188 -0.3304 -0.6019 0.1974 0.0224 42. (0.01430) RY*( 2) P 2 s( 0.06%)p99.99( 32.22%)d99.99( 67.72%) 0.0000 0.0000 0.0031 0.0240 -0.0006 0.0000 -0.0395 -0.4838 0.0000 0.0261 0.2895 0.0000 0.0023 -0.0459 0.0855 0.6460 -0.4498 -0.1638 0.1530 43. (0.00927) RY*( 3) P 2 s( 0.18%)p45.59( 8.01%)d99.99( 91.81%) 0.0000 0.0000 0.0006 0.0419 0.0011 0.0000 0.0104 0.1221 0.0000 0.0043 0.1314 0.0000 -0.0057 -0.2186 -0.7543 0.4239 0.3045 0.2021 -0.1894 44. (0.00180) RY*( 4) P 2 s( 0.52%)p99.99( 62.28%)d71.66( 37.21%) 0.0000 0.0000 0.0162 0.0674 0.0198 0.0000 0.0049 0.0579 0.0000 -0.0396 -0.5088 0.0000 0.0692 0.5951 -0.2013 0.2111 -0.1927 -0.3288 -0.3764 45. (0.00145) RY*( 5) P 2 s( 0.12%)p99.99( 49.54%)d99.99( 50.33%) 0.0000 0.0000 0.0141 0.0310 0.0094 0.0000 -0.0531 -0.6254 0.0000 0.0173 0.0763 0.0000 0.0479 0.3050 0.0483 -0.1508 0.1593 0.5548 -0.3809 46. (0.00037) RY*( 6) P 2 s( 60.25%)p 0.18( 10.82%)d 0.48( 28.94%) 0.0000 0.0000 0.0031 0.7749 0.0438 0.0000 -0.0070 0.0419 0.0000 -0.0219 0.2135 0.0000 -0.0026 0.2456 0.1822 0.1277 0.4366 -0.1674 0.1459 47. (0.00003) RY*( 7) P 2 s( 23.42%)p 1.96( 45.79%)d 1.32( 30.80%) 48. (0.00002) RY*( 8) P 2 s( 1.99%)p16.90( 33.59%)d32.43( 64.43%) 49. (0.00001) RY*( 9) P 2 s( 3.64%)p 9.39( 34.19%)d17.08( 62.17%) 50. (0.00000) RY*(10) P 2 s( 99.69%)p 0.00( 0.13%)d 0.00( 0.18%) 51. (0.01945) RY*( 1) P 3 s( 17.66%)p 1.64( 29.04%)d 3.02( 53.30%) 0.0000 0.0000 0.0365 0.4187 0.0031 0.0000 0.0354 0.2127 0.0000 -0.0976 -0.4833 0.0000 0.0124 0.0256 0.4055 -0.0897 0.1803 0.3997 0.4102 52. (0.00912) RY*( 2) P 3 s( 0.34%)p93.78( 32.23%)d99.99( 67.42%) 0.0000 0.0000 0.0044 0.0584 0.0020 0.0000 -0.0385 -0.4896 0.0000 -0.0229 -0.2083 0.0000 -0.0051 -0.1929 -0.4162 0.5203 0.1465 -0.0369 0.4554 53. (0.00744) RY*( 3) P 3 s( 0.07%)p99.99( 15.98%)d99.99( 83.96%) 0.0000 0.0000 0.0034 0.0260 0.0020 0.0000 -0.0155 -0.1929 0.0000 -0.0083 -0.0062 0.0000 0.0115 0.3494 -0.4280 -0.7274 0.0990 -0.0731 0.3349 54. (0.00218) RY*( 4) P 3 s( 0.51%)p99.99( 55.01%)d87.79( 44.49%) 0.0000 0.0000 0.0078 0.0704 0.0066 0.0000 -0.0020 -0.0252 0.0000 0.0007 0.0853 0.0000 0.0676 0.7332 0.0716 0.3228 0.5477 -0.0774 -0.1719 55. (0.00105) RY*( 5) P 3 s( 1.07%)p39.21( 42.08%)d52.96( 56.84%) 0.0000 0.0000 -0.0055 0.1031 0.0088 0.0000 0.0578 0.5916 0.0000 0.0356 0.2459 0.0000 -0.0103 -0.0756 -0.0390 0.1147 0.0826 -0.5708 0.4702 56. (0.00057) RY*( 6) P 3 s( 73.67%)p 0.02( 1.53%)d 0.34( 24.80%) 0.0000 0.0000 0.0022 0.8580 0.0236 0.0000 -0.0002 -0.1192 0.0000 -0.0069 -0.0153 0.0000 0.0107 -0.0262 -0.1515 -0.0152 -0.1952 -0.2705 -0.3369 57. (0.00001) RY*( 7) P 3 s( 5.92%)p 9.52( 56.35%)d 6.37( 37.72%) 58. (0.00002) RY*( 8) P 3 s( 0.37%)p99.99( 42.39%)d99.99( 57.25%) 59. (0.00000) RY*( 9) P 3 s( 99.76%)p 0.00( 0.10%)d 0.00( 0.14%) 60. (0.00000) RY*(10) P 3 s( 0.21%)p99.99( 30.16%)d99.99( 69.63%) 61. (0.01649) RY*( 1) P 4 s( 26.86%)p 1.11( 29.87%)d 1.61( 43.27%) 0.0000 0.0000 0.0375 0.5169 0.0017 0.0000 -0.1115 -0.5347 0.0000 -0.0045 -0.0097 0.0000 0.0020 -0.0139 -0.0022 0.0010 -0.0122 -0.5300 0.3895 62. (0.00602) RY*( 2) P 4 s( 0.16%)p99.99( 26.16%)d99.99( 73.69%) 0.0000 0.0000 0.0017 0.0394 0.0019 0.0000 -0.0007 0.0215 0.0000 0.0029 0.0517 0.0000 0.0168 0.5081 0.0228 0.3763 -0.6257 0.2783 0.3546 63. (0.00558) RY*( 3) P 4 s( 0.24%)p99.99( 30.66%)d99.99( 69.11%) 0.0000 0.0000 0.0019 0.0485 0.0029 0.0000 -0.0008 0.0284 0.0000 -0.0359 -0.5506 0.0000 0.0015 0.0364 -0.3325 0.0347 0.4428 0.3793 0.4893 64. (0.00187) RY*( 4) P 4 s( 0.01%)p99.99( 41.31%)d99.99( 58.67%) 0.0000 0.0000 0.0029 0.0099 -0.0021 0.0000 -0.0064 -0.0239 0.0000 -0.0012 -0.0060 0.0000 0.0582 0.6396 0.0047 0.4296 0.4834 -0.2376 -0.3348 65. (0.00099) RY*( 5) P 4 s( 14.36%)p 2.36( 33.83%)d 3.61( 51.82%) 0.0000 0.0000 -0.0015 0.3778 0.0291 0.0000 -0.0002 0.1136 0.0000 0.0629 0.5669 0.0000 0.0002 -0.0088 0.4066 -0.0153 0.3783 0.3984 0.2253 66. (0.00086) RY*( 6) P 4 s( 57.16%)p 0.22( 12.49%)d 0.53( 30.35%) 0.0000 0.0000 -0.0005 0.7545 0.0478 0.0000 -0.0106 0.2192 0.0000 -0.0280 -0.2755 0.0000 0.0024 -0.0097 -0.1328 -0.0426 -0.1855 0.1869 -0.4634 67. (0.00002) RY*( 7) P 4 s( 0.70%)p92.78( 65.28%)d48.34( 34.01%) 68. (0.00000) RY*( 8) P 4 s( 99.83%)p 0.00( 0.17%)d 0.00( 0.00%) 69. (0.00000) RY*( 9) P 4 s( 0.23%)p99.99( 30.69%)d99.99( 69.08%) 70. (0.00000) RY*(10) P 4 s( 0.04%)p99.99( 33.82%)d99.99( 66.14%) 71. (0.00216) BD*( 1) P 1 - P 2 ( 49.69%) 0.7049* P 1 s( 18.37%)p 4.35( 79.86%)d 0.10( 1.78%) 0.0000 0.0004 0.4250 -0.0555 -0.0011 0.0000 -0.1832 0.0214 0.0000 -0.4772 0.0335 -0.0003 -0.7319 -0.0039 -0.0041 0.0063 0.0535 -0.0068 0.1216 ( 50.31%) -0.7093* P 2 s( 17.87%)p 4.51( 80.61%)d 0.08( 1.52%) 0.0000 0.0005 0.4184 -0.0602 -0.0020 0.0001 -0.1201 0.0204 0.0002 -0.0217 0.0212 0.0002 0.8889 -0.0134 -0.0002 0.0097 0.0599 -0.0085 0.1069 72. (0.00916) BD*( 1) P 1 - P 3 ( 49.79%) 0.7056* P 1 s( 12.55%)p 6.82( 85.61%)d 0.15( 1.83%) 0.0000 -0.0004 -0.3519 0.0413 -0.0017 0.0000 0.2033 -0.0129 -0.0003 -0.8508 0.0159 0.0003 0.3001 0.0227 -0.0045 -0.0106 0.1172 0.0612 -0.0269 ( 50.21%) -0.7086* P 3 s( 11.61%)p 7.50( 87.05%)d 0.12( 1.34%) 0.0000 -0.0006 -0.3365 0.0532 0.0013 0.0000 0.1284 -0.0151 0.0003 0.4649 -0.0017 -0.0001 -0.7985 0.0079 0.0043 -0.0096 0.0979 0.0607 -0.0038 73. (0.01835) BD*( 1) P 1 - P 4 ( 50.34%) 0.7095* P 1 s( 8.66%)p10.34( 89.49%)d 0.21( 1.85%) 0.0000 0.0003 0.2928 -0.0284 0.0041 0.0004 0.9370 -0.0022 0.0001 0.0660 0.0035 -0.0002 -0.1096 -0.0249 0.0362 -0.1139 -0.0159 0.0625 -0.0089 ( 49.66%) -0.7047* P 4 s( 7.53%)p12.13( 91.28%)d 0.16( 1.19%) 0.0000 0.0006 0.2700 -0.0487 -0.0004 -0.0003 -0.5162 0.0058 0.0000 -0.2219 0.0065 0.0001 0.7727 -0.0001 0.0280 -0.0806 -0.0128 0.0633 -0.0215 74. (0.00987) BD*( 1) P 2 - P 3 ( 50.15%) 0.7081* P 2 s( 8.08%)p11.16( 90.19%)d 0.21( 1.73%) 0.0000 0.0005 0.2824 -0.0322 0.0022 0.0000 -0.1994 0.0075 0.0004 0.9180 0.0019 0.0001 -0.1386 0.0148 0.0068 -0.0104 0.0666 -0.0997 -0.0527 ( 49.85%) -0.7061* P 3 s( 7.60%)p11.96( 90.93%)d 0.19( 1.47%) 0.0000 0.0006 0.2727 -0.0406 0.0003 0.0000 -0.1840 0.0105 -0.0004 -0.7363 0.0007 0.0000 -0.5773 0.0008 -0.0013 -0.0093 0.0462 -0.0955 -0.0576 75. (0.01555) BD*( 1) P 2 - P 4 ( 50.42%) 0.7100* P 2 s( 7.22%)p12.61( 91.05%)d 0.24( 1.73%) 0.0000 0.0004 0.2675 -0.0256 0.0038 0.0004 0.9458 -0.0001 0.0002 0.1248 0.0097 0.0001 0.0056 0.0185 0.0839 0.0761 0.0236 0.0513 -0.0355 ( 49.58%) -0.7042* P 4 s( 6.45%)p14.31( 92.28%)d 0.20( 1.27%) 0.0000 0.0006 0.2504 -0.0422 0.0006 -0.0004 -0.5158 0.0025 -0.0001 -0.5504 0.0097 -0.0001 -0.5947 -0.0047 0.0671 0.0579 0.0159 0.0546 -0.0404 76. (0.00703) BD*( 1) P 3 - P 4 ( 50.22%) 0.7086* P 3 s( 6.88%)p13.31( 91.57%)d 0.23( 1.55%) 0.0000 0.0004 0.2608 -0.0278 0.0031 0.0003 0.9488 -0.0044 -0.0002 -0.1198 -0.0153 0.0000 -0.0270 0.0055 -0.1055 0.0198 -0.0057 0.0402 -0.0484 ( 49.78%) -0.7056* P 4 s( 6.54%)p14.09( 92.13%)d 0.20( 1.34%) 0.0000 0.0005 0.2531 -0.0365 0.0017 -0.0004 -0.4993 -0.0022 0.0001 0.7959 -0.0091 0.0000 -0.1958 -0.0019 -0.0922 0.0173 -0.0033 0.0480 -0.0473 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) P 1 - P 2 164.0 262.6 147.3 250.0 17.4 6.5 180.2 18.0 2. BD ( 1) P 1 - P 3 128.9 92.7 110.7 102.8 20.2 31.1 256.3 22.6 3. BD ( 1) P 1 - P 4 119.6 11.6 98.2 4.3 22.6 35.7 202.9 26.0 4. BD ( 1) P 2 - P 3 75.9 90.2 97.5 101.8 24.4 127.3 256.7 26.2 5. BD ( 1) P 2 - P 4 71.1 25.0 88.5 8.1 24.1 128.8 226.5 27.2 6. BD ( 1) P 3 - P 4 84.9 328.0 91.3 351.9 24.6 102.0 122.5 26.1 27. LP ( 1) P 1 -- -- 20.7 222.8 -- -- -- -- 28. LP ( 1) P 2 -- -- 136.5 242.7 -- -- -- -- 29. LP ( 1) P 3 -- -- 104.1 111.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - P 2 / 52. RY*( 2) P 3 1.10 1.27 0.033 1. BD ( 1) P 1 - P 2 / 63. RY*( 3) P 4 0.98 1.27 0.032 2. BD ( 1) P 1 - P 3 / 41. RY*( 1) P 2 1.30 1.07 0.033 2. BD ( 1) P 1 - P 3 / 42. RY*( 2) P 2 2.89 1.14 0.051 2. BD ( 1) P 1 - P 3 / 62. RY*( 2) P 4 0.84 1.17 0.028 2. BD ( 1) P 1 - P 3 / 63. RY*( 3) P 4 0.81 1.14 0.027 2. BD ( 1) P 1 - P 3 / 74. BD*( 1) P 2 - P 3 3.24 0.72 0.043 3. BD ( 1) P 1 - P 4 / 41. RY*( 1) P 2 1.36 0.99 0.033 3. BD ( 1) P 1 - P 4 / 42. RY*( 2) P 2 4.05 1.06 0.059 3. BD ( 1) P 1 - P 4 / 43. RY*( 3) P 2 0.63 1.15 0.024 3. BD ( 1) P 1 - P 4 / 51. RY*( 1) P 3 0.55 0.95 0.020 3. BD ( 1) P 1 - P 4 / 52. RY*( 2) P 3 2.88 1.05 0.049 3. BD ( 1) P 1 - P 4 / 75. BD*( 1) P 2 - P 4 5.10 0.60 0.050 3. BD ( 1) P 1 - P 4 / 76. BD*( 1) P 3 - P 4 2.19 0.59 0.032 4. BD ( 1) P 2 - P 3 / 31. RY*( 1) P 1 3.55 1.01 0.054 4. BD ( 1) P 2 - P 3 / 32. RY*( 2) P 1 5.22 1.09 0.067 4. BD ( 1) P 2 - P 3 / 62. RY*( 2) P 4 1.91 1.08 0.041 4. BD ( 1) P 2 - P 3 / 71. BD*( 1) P 1 - P 2 1.07 0.82 0.027 4. BD ( 1) P 2 - P 3 / 72. BD*( 1) P 1 - P 3 3.89 0.71 0.047 5. BD ( 1) P 2 - P 4 / 31. RY*( 1) P 1 2.20 0.98 0.042 5. BD ( 1) P 2 - P 4 / 32. RY*( 2) P 1 3.70 1.06 0.056 5. BD ( 1) P 2 - P 4 / 33. RY*( 3) P 1 2.01 1.12 0.043 5. BD ( 1) P 2 - P 4 / 53. RY*( 3) P 3 2.83 1.09 0.050 5. BD ( 1) P 2 - P 4 / 61. RY*( 1) P 4 0.52 0.87 0.019 5. BD ( 1) P 2 - P 4 / 73. BD*( 1) P 1 - P 4 5.52 0.60 0.052 5. BD ( 1) P 2 - P 4 / 76. BD*( 1) P 3 - P 4 1.13 0.56 0.023 6. BD ( 1) P 3 - P 4 / 31. RY*( 1) P 1 1.42 0.97 0.033 6. BD ( 1) P 3 - P 4 / 32. RY*( 2) P 1 0.59 1.05 0.022 6. BD ( 1) P 3 - P 4 / 33. RY*( 3) P 1 3.98 1.11 0.060 6. BD ( 1) P 3 - P 4 / 41. RY*( 1) P 2 0.61 0.95 0.021 6. BD ( 1) P 3 - P 4 / 43. RY*( 3) P 2 3.21 1.11 0.054 6. BD ( 1) P 3 - P 4 / 72. BD*( 1) P 1 - P 3 0.81 0.67 0.021 6. BD ( 1) P 3 - P 4 / 73. BD*( 1) P 1 - P 4 2.72 0.59 0.036 6. BD ( 1) P 3 - P 4 / 74. BD*( 1) P 2 - P 3 0.68 0.59 0.018 6. BD ( 1) P 3 - P 4 / 75. BD*( 1) P 2 - P 4 1.32 0.56 0.024 8. CR ( 2) P 1 / 41. RY*( 1) P 2 0.62 7.49 0.061 8. CR ( 2) P 1 / 44. RY*( 4) P 2 0.73 7.50 0.066 8. CR ( 2) P 1 / 51. RY*( 1) P 3 0.67 7.45 0.063 8. CR ( 2) P 1 / 61. RY*( 1) P 4 0.65 7.41 0.062 13. CR ( 2) P 2 / 31. RY*( 1) P 1 0.51 7.54 0.056 13. CR ( 2) P 2 / 35. RY*( 5) P 1 1.06 7.46 0.079 13. CR ( 2) P 2 / 51. RY*( 1) P 3 0.57 7.47 0.058 13. CR ( 2) P 2 / 61. RY*( 1) P 4 0.56 7.43 0.058 16. CR ( 5) P 2 / 71. BD*( 1) P 1 - P 2 0.51 5.03 0.045 27. LP ( 1) P 1 / 31. RY*( 1) P 1 0.69 1.04 0.024 27. LP ( 1) P 1 / 41. RY*( 1) P 2 3.55 1.02 0.054 27. LP ( 1) P 1 / 51. RY*( 1) P 3 2.53 0.98 0.044 27. LP ( 1) P 1 / 61. RY*( 1) P 4 1.85 0.93 0.037 28. LP ( 1) P 2 / 31. RY*( 1) P 1 2.75 1.07 0.048 28. LP ( 1) P 2 / 51. RY*( 1) P 3 1.34 1.00 0.033 28. LP ( 1) P 2 / 61. RY*( 1) P 4 1.13 0.96 0.029 29. LP ( 1) P 3 / 31. RY*( 1) P 1 1.55 1.08 0.037 29. LP ( 1) P 3 / 41. RY*( 1) P 2 1.07 1.05 0.030 29. LP ( 1) P 3 / 61. RY*( 1) P 4 0.79 0.97 0.025 30. LP ( 1) P 4 / 31. RY*( 1) P 1 0.87 1.09 0.028 30. LP ( 1) P 4 / 41. RY*( 1) P 2 0.72 1.06 0.025 30. LP ( 1) P 4 / 51. RY*( 1) P 3 0.64 1.02 0.023 30. LP ( 1) P 4 / 73. BD*( 1) P 1 - P 4 0.59 0.71 0.018 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4) 1. BD ( 1) P 1 - P 2 1.98846 -0.72099 52(v),63(v) 2. BD ( 1) P 1 - P 3 1.97714 -0.59226 74(g),42(v),41(v),62(v) 63(v) 3. BD ( 1) P 1 - P 4 1.96503 -0.50495 75(g),42(v),52(v),76(g) 41(v),43(v),51(v) 4. BD ( 1) P 2 - P 3 1.96873 -0.50463 32(v),72(g),31(v),62(v) 71(g) 5. BD ( 1) P 2 - P 4 1.96475 -0.47399 73(g),32(v),53(v),31(v) 33(v),76(g),61(g) 6. BD ( 1) P 3 - P 4 1.97176 -0.46266 33(v),43(v),73(g),31(v) 75(g),72(g),74(g),41(v) 32(v) 7. CR ( 1) P 1 2.00000 -76.31818 8. CR ( 2) P 1 1.99886 -7.00831 44(v),51(v),61(v),41(v) 9. CR ( 3) P 1 1.99980 -4.71388 10. CR ( 4) P 1 1.99987 -4.71276 11. CR ( 5) P 1 1.99955 -4.71299 12. CR ( 1) P 2 2.00000 -76.33491 13. CR ( 2) P 2 1.99896 -7.02895 35(v),51(v),61(v),31(v) 14. CR ( 3) P 2 1.99982 -4.72045 15. CR ( 4) P 2 1.99978 -4.72046 16. CR ( 5) P 2 1.99965 -4.71821 71(g) 17. CR ( 1) P 3 2.00000 -76.42982 18. CR ( 2) P 3 1.99921 -7.00117 19. CR ( 3) P 3 1.99987 -4.72595 20. CR ( 4) P 3 1.99975 -4.72642 21. CR ( 5) P 3 1.99992 -4.72377 22. CR ( 1) P 4 2.00000 -76.50602 23. CR ( 2) P 4 1.99937 -6.97616 24. CR ( 3) P 4 1.99980 -4.73340 25. CR ( 4) P 4 1.99994 -4.73155 26. CR ( 5) P 4 1.99995 -4.73002 27. LP ( 1) P 1 1.97246 -0.53506 41(v),51(v),61(v),31(g) 28. LP ( 1) P 2 1.97691 -0.56071 31(v),51(v),61(v) 29. LP ( 1) P 3 1.98302 -0.57111 31(v),41(v),61(v) 30. LP ( 1) P 4 1.98658 -0.58087 31(v),41(v),51(v),73(g) 31. RY*( 1) P 1 0.03056 0.50666 32. RY*( 2) P 1 0.01874 0.58369 33. RY*( 3) P 1 0.01309 0.64994 34. RY*( 4) P 1 0.00175 0.47664 35. RY*( 5) P 1 0.00150 0.43204 36. RY*( 6) P 1 0.00025 0.60439 37. RY*( 7) P 1 0.00011 0.75861 38. RY*( 8) P 1 0.00003 0.90870 39. RY*( 9) P 1 0.00003 0.82385 40. RY*( 10) P 1 0.00000 3.24466 41. RY*( 1) P 2 0.02397 0.48262 42. RY*( 2) P 2 0.01430 0.55183 43. RY*( 3) P 2 0.00927 0.64779 44. RY*( 4) P 2 0.00180 0.49524 45. RY*( 5) P 2 0.00145 0.52234 46. RY*( 6) P 2 0.00037 0.90538 47. RY*( 7) P 2 0.00003 0.53698 48. RY*( 8) P 2 0.00002 0.74594 49. RY*( 9) P 2 0.00001 0.79702 50. RY*( 10) P 2 0.00000 3.35689 51. RY*( 1) P 3 0.01945 0.44127 52. RY*( 2) P 3 0.00912 0.54441 53. RY*( 3) P 3 0.00744 0.61594 54. RY*( 4) P 3 0.00218 0.52411 55. RY*( 5) P 3 0.00105 0.54891 56. RY*( 6) P 3 0.00057 0.79927 57. RY*( 7) P 3 0.00001 0.55935 58. RY*( 8) P 3 0.00002 0.69870 59. RY*( 9) P 3 0.00000 3.38363 60. RY*( 10) P 3 0.00000 0.80482 61. RY*( 1) P 4 0.01649 0.39731 62. RY*( 2) P 4 0.00602 0.57324 63. RY*( 3) P 4 0.00558 0.55143 64. RY*( 4) P 4 0.00187 0.56898 65. RY*( 5) P 4 0.00099 0.58591 66. RY*( 6) P 4 0.00086 0.66411 67. RY*( 7) P 4 0.00002 0.56961 68. RY*( 8) P 4 0.00000 3.37691 69. RY*( 9) P 4 0.00000 0.75466 70. RY*( 10) P 4 0.00000 0.74698 71. BD*( 1) P 1 - P 2 0.00216 0.31532 72. BD*( 1) P 1 - P 3 0.00916 0.20737 73. BD*( 1) P 1 - P 4 0.01835 0.12686 74. BD*( 1) P 2 - P 3 0.00987 0.13040 75. BD*( 1) P 2 - P 4 0.01555 0.09655 76. BD*( 1) P 3 - P 4 0.00703 0.08277 ------------------------------- Total Lewis 59.74892 ( 99.5815%) Valence non-Lewis 0.06212 ( 0.1035%) Rydberg non-Lewis 0.18896 ( 0.3149%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.193556962 0.443848643 0.193375564 2 15 0.077934859 -0.438083431 0.074268603 3 15 -0.019641115 -0.032800336 -0.253642184 4 15 0.135263218 0.027035124 -0.014001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.443848643 RMS 0.216099103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.378264106 RMS 0.165784828 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 1.13443 R2 0.00000 0.59692 R3 0.00000 0.00000 0.37385 R4 0.00000 0.00000 0.00000 0.39186 R5 0.00000 0.00000 0.00000 0.00000 0.31044 R6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.27502 D1 0.00000 0.04878 ITU= 0 Eigenvalues --- 0.26263 0.28115 0.36678 0.38970 0.59093 Eigenvalues --- 1.12341 RFO step: Lambda=-1.80740577D-01 EMin= 2.62625361D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.06319750 RMS(Int)= 0.00041492 Iteration 2 RMS(Cart)= 0.00029806 RMS(Int)= 0.00016400 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21993 0.37826 0.00000 0.19878 0.19882 3.41875 R2 3.49485 0.18271 0.00000 0.15894 0.15889 3.65374 R3 3.73569 0.07204 0.00000 0.09430 0.09437 3.83006 R4 3.70974 0.07537 0.00000 0.09358 0.09363 3.80338 R5 3.84228 0.05767 0.00000 0.06881 0.06866 3.91094 R6 3.91540 0.03319 0.00000 0.05328 0.05332 3.96872 D1 -1.28655 0.02504 0.00000 0.01132 0.01093 -1.27562 Item Value Threshold Converged? Maximum Force 0.378264 0.000450 NO RMS Force 0.165785 0.000300 NO Maximum Displacement 0.101611 0.001800 NO RMS Displacement 0.063231 0.001200 NO Predicted change in Energy=-8.963204D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.061191 3.811901 1.231320 2 15 0 -0.577867 2.069327 1.178769 3 15 0 -0.838473 3.077748 -0.543432 4 15 0 0.848441 3.470458 0.644317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 1.809123 0.000000 3 P 1.933476 2.012661 0.000000 4 P 2.026783 2.069579 2.100154 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.399960 -0.364689 0.997661 2 15 0 -0.472625 -0.778633 -0.761968 3 15 0 -0.434130 1.153382 -0.199261 4 15 0 1.306715 -0.010060 -0.036431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4258388 4.1876876 3.7517733 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.5223898393 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 4.94D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\SMacer_P4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.015604 -0.000282 0.011201 Ang= -2.20 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.32419471 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.127008642 0.276611585 0.126149045 2 15 0.045143381 -0.278332390 0.052809785 3 15 -0.017059152 -0.018567762 -0.169572085 4 15 0.098924413 0.020288567 -0.009386745 ------------------------------------------------------------------- Cartesian Forces: Max 0.278332390 RMS 0.138603363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231361241 RMS 0.103724232 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.00D-01 DEPred=-8.96D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0063D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.87401 R2 -0.08905 0.56895 R3 -0.05111 -0.01874 0.36446 R4 -0.05999 -0.02265 -0.01069 0.37989 R5 -0.01812 -0.00541 -0.00396 -0.00485 0.30943 R6 -0.02552 -0.00977 -0.00448 -0.00498 -0.00211 D1 0.02983 0.01390 0.00398 0.00369 0.00325 R6 D1 R6 0.27296 D1 0.00137 0.05086 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08318373 RMS(Int)= 0.08693978 Iteration 2 RMS(Cart)= 0.06232887 RMS(Int)= 0.00128592 Iteration 3 RMS(Cart)= 0.00069503 RMS(Int)= 0.00078231 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00078231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41875 0.23136 0.39764 0.00000 0.39786 3.81661 R2 3.65374 0.11464 0.31779 0.00000 0.31756 3.97130 R3 3.83006 0.05225 0.18874 0.00000 0.18900 4.01907 R4 3.80338 0.05690 0.18727 0.00000 0.18749 3.99087 R5 3.91094 0.04179 0.13731 0.00000 0.13664 4.04757 R6 3.96872 0.02628 0.10664 0.00000 0.10686 4.07557 D1 -1.27562 0.01533 0.02186 0.00000 0.01997 -1.25565 Item Value Threshold Converged? Maximum Force 0.231361 0.000450 NO RMS Force 0.103724 0.000300 NO Maximum Displacement 0.201779 0.001800 NO RMS Displacement 0.125395 0.001200 NO Predicted change in Energy=-6.745776D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.104519 3.918677 1.291388 2 15 0 -0.559218 1.976921 1.185278 3 15 0 -0.836798 3.058504 -0.607248 4 15 0 0.871446 3.475331 0.641556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.019660 0.000000 3 P 2.101521 2.111876 0.000000 4 P 2.126799 2.141883 2.156700 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.452606 -0.515596 1.055520 2 15 0 -0.563670 -0.612262 -0.958766 3 15 0 -0.305394 1.271697 -0.040063 4 15 0 1.321670 -0.143838 -0.056691 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7797515 3.7075668 3.5155027 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 338.7671367271 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 7.67D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\SMacer_P4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995559 -0.077098 -0.001783 0.053988 Ang= -10.80 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.42161931 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.042208951 0.083087675 0.037173648 2 15 0.011504545 -0.090903409 0.022627267 3 15 -0.010485816 -0.001489340 -0.057219719 4 15 0.041190222 0.009305075 -0.002581196 ------------------------------------------------------------------- Cartesian Forces: Max 0.090903409 RMS 0.044861791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068473576 RMS 0.032096414 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64101 R2 -0.18368 0.53197 R3 -0.06789 -0.02394 0.36505 R4 -0.07308 -0.02618 -0.00964 0.38136 R5 -0.03317 -0.01043 -0.00382 -0.00434 0.30929 R6 -0.02828 -0.00998 -0.00367 -0.00401 -0.00160 D1 0.01367 0.00724 0.00271 0.00267 0.00213 R6 D1 R6 0.27350 D1 0.00112 0.04974 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.691 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.15151. Iteration 1 RMS(Cart)= 0.08642641 RMS(Int)= 0.11619273 Iteration 2 RMS(Cart)= 0.06691549 RMS(Int)= 0.02154383 Iteration 3 RMS(Cart)= 0.01692592 RMS(Int)= 0.00087546 Iteration 4 RMS(Cart)= 0.00007531 RMS(Int)= 0.00086881 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00086881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81661 0.06847 0.45814 0.00000 0.45838 4.27498 R2 3.97130 0.03057 0.36567 0.00000 0.36542 4.33672 R3 4.01907 0.02053 0.21764 0.00000 0.21787 4.23694 R4 3.99087 0.02558 0.21590 0.00000 0.21614 4.20701 R5 4.04757 0.01771 0.15734 0.00000 0.15662 4.20419 R6 4.07557 0.01312 0.12304 0.00000 0.12329 4.19886 D1 -1.25565 0.00517 0.02300 0.00000 0.02088 -1.23477 Item Value Threshold Converged? Maximum Force 0.068474 0.000450 NO RMS Force 0.032096 0.000300 NO Maximum Displacement 0.231431 0.001800 NO RMS Displacement 0.143035 0.001200 NO Predicted change in Energy=-1.472320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.152466 4.041146 1.358940 2 15 0 -0.536801 1.870688 1.192416 3 15 0 -0.835657 3.037028 -0.680159 4 15 0 0.895834 3.480571 0.639778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.262224 0.000000 3 P 2.294896 2.226253 0.000000 4 P 2.242091 2.224764 2.221943 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.300684 0.052992 0.517044 2 15 0 -0.338811 -1.296542 -0.263004 3 15 0 -0.915327 0.518343 0.890263 4 15 0 -0.046546 0.725207 -1.144303 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3184001 3.2086841 3.1836836 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 318.2047431033 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.01D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\SMacer_P4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.681016 0.016707 -0.560432 -0.471015 Ang= 94.15 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.44014506 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.008051608 -0.015990472 -0.015803622 2 15 -0.001345616 0.009605772 -0.000226087 3 15 -0.002175700 0.006553799 0.014311001 4 15 -0.004530292 -0.000169099 0.001718708 ------------------------------------------------------------------- Cartesian Forces: Max 0.015990472 RMS 0.008852530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015578389 RMS 0.006921010 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.48303 R2 -0.25763 0.49832 R3 -0.08789 -0.03189 0.36459 R4 -0.09060 -0.03269 -0.00938 0.38238 R5 -0.04750 -0.01598 -0.00394 -0.00391 0.30937 R6 -0.03330 -0.01132 -0.00281 -0.00279 -0.00083 D1 0.00349 0.00242 0.00134 0.00144 0.00115 R6 D1 R6 0.27441 D1 0.00074 0.04909 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14072 0.26774 0.29549 0.38170 0.43080 Eigenvalues --- 0.74599 RFO step: Lambda=-1.96159576D-04 EMin= 1.40724474D-01 Quartic linear search produced a step of -0.22831. Iteration 1 RMS(Cart)= 0.03371763 RMS(Int)= 0.00015361 Iteration 2 RMS(Cart)= 0.00008392 RMS(Int)= 0.00005530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27498 -0.00859 -0.10465 0.00405 -0.10062 4.17437 R2 4.33672 -0.01558 -0.08343 -0.01477 -0.09818 4.23854 R3 4.23694 -0.00400 -0.04974 -0.00102 -0.05078 4.18616 R4 4.20701 -0.00063 -0.04935 0.00866 -0.04070 4.16631 R5 4.20419 -0.00135 -0.03576 0.00314 -0.03257 4.17162 R6 4.19886 0.00002 -0.02815 0.00714 -0.02102 4.17784 D1 -1.23477 0.00078 -0.00477 0.00284 -0.00179 -1.23656 Item Value Threshold Converged? Maximum Force 0.015578 0.000450 NO RMS Force 0.006921 0.000300 NO Maximum Displacement 0.053866 0.001800 NO RMS Displacement 0.033767 0.001200 NO Predicted change in Energy=-7.971456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.141866 4.012641 1.338571 2 15 0 -0.540162 1.892201 1.192691 3 15 0 -0.839272 3.045467 -0.662376 4 15 0 0.892211 3.479125 0.642088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.208981 0.000000 3 P 2.242939 2.204714 0.000000 4 P 2.215220 2.207528 2.210818 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.169577 -0.192964 0.677712 2 15 0 -0.039371 -0.834413 -1.056237 3 15 0 -1.068927 -0.253851 0.804871 4 15 0 -0.061279 1.281228 -0.426346 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3683735 3.3161027 3.2927169 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 322.5293180240 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.85D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\SMacer_P4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.934353 -0.338370 0.084162 -0.073529 Ang= -41.75 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.44158257 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000517505 -0.000339395 -0.005367544 2 15 -0.000017891 -0.005276526 0.003135674 3 15 -0.002809368 0.004201935 0.001809953 4 15 0.003344764 0.001413986 0.000421917 ------------------------------------------------------------------- Cartesian Forces: Max 0.005367544 RMS 0.003014653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006367252 RMS 0.003051052 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.44D-03 DEPred=-7.97D-04 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4853D-01 4.7911D-01 Trust test= 1.80D+00 RLast= 1.60D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.48138 R2 -0.27999 0.42387 R3 -0.08879 -0.04525 0.36376 R4 -0.08534 -0.02785 -0.00645 0.38469 R5 -0.04563 -0.01934 -0.00306 -0.00177 0.31061 R6 -0.03071 -0.00811 -0.00131 -0.00184 0.00017 D1 0.00141 -0.00155 0.00028 0.00119 0.00063 R6 D1 R6 0.27478 D1 0.00067 0.04892 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09952 0.26681 0.29314 0.38110 0.41513 Eigenvalues --- 0.73408 RFO step: Lambda=-1.35546029D-04 EMin= 9.95165028D-02 Quartic linear search produced a step of 0.04399. Iteration 1 RMS(Cart)= 0.00575363 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17437 0.00224 -0.00443 0.00237 -0.00205 4.17231 R2 4.23854 -0.00637 -0.00432 -0.01137 -0.01569 4.22285 R3 4.18616 0.00071 -0.00223 0.00225 0.00001 4.18617 R4 4.16631 0.00329 -0.00179 0.00909 0.00730 4.17361 R5 4.17162 0.00205 -0.00143 0.00592 0.00448 4.17611 R6 4.17784 0.00177 -0.00092 0.00711 0.00618 4.18402 D1 -1.23656 0.00096 -0.00008 0.00169 0.00160 -1.23496 Item Value Threshold Converged? Maximum Force 0.006367 0.000450 NO RMS Force 0.003051 0.000300 NO Maximum Displacement 0.009021 0.001800 NO RMS Displacement 0.005752 0.001200 NO Predicted change in Energy=-7.079585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.142018 4.010458 1.333797 2 15 0 -0.539534 1.890893 1.195045 3 15 0 -0.842153 3.049015 -0.661025 4 15 0 0.894615 3.479068 0.643157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.207894 0.000000 3 P 2.234637 2.208579 0.000000 4 P 2.215227 2.209902 2.214090 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.124185 -0.251161 0.726000 2 15 0 0.035132 -0.728974 -1.134229 3 15 0 -1.108737 -0.337887 0.714131 4 15 0 -0.050580 1.318022 -0.305902 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3552425 3.3203866 3.3010907 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 322.5208715794 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.88D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\SMacer_P4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998374 -0.048214 0.030068 -0.004552 Ang= -6.54 deg. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.44170041 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000724762 0.000678461 -0.003611740 2 15 0.000144397 -0.004607324 0.002118882 3 15 -0.001710476 0.002939235 0.001443127 4 15 0.002290841 0.000989628 0.000049731 ------------------------------------------------------------------- Cartesian Forces: Max 0.004607324 RMS 0.002229451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004386017 RMS 0.002218492 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.18D-04 DEPred=-7.08D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7284D-02 Trust test= 1.66D+00 RLast= 1.91D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44560 R2 -0.16025 0.21348 R3 -0.10006 -0.01164 0.35986 R4 -0.14565 0.08326 -0.02364 0.32610 R5 -0.07536 0.04122 -0.01197 -0.03348 0.29354 R6 -0.06620 0.04196 -0.01086 -0.02903 -0.01518 D1 -0.00181 -0.00834 -0.00045 0.00407 0.00149 R6 D1 R6 0.26411 D1 0.00380 0.05046 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11528 0.13112 0.27207 0.31211 0.38300 Eigenvalues --- 0.64777 RFO step: Lambda=-3.92463527D-05 EMin= 1.15279671D-01 Quartic linear search produced a step of 1.78020. Iteration 1 RMS(Cart)= 0.01082790 RMS(Int)= 0.00004151 Iteration 2 RMS(Cart)= 0.00002069 RMS(Int)= 0.00002323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17231 0.00246 -0.00366 0.01211 0.00846 4.18078 R2 4.22285 -0.00439 -0.02793 0.00386 -0.02408 4.19878 R3 4.18617 0.00061 0.00002 0.00533 0.00536 4.19154 R4 4.17361 0.00224 0.01300 0.00596 0.01897 4.19258 R5 4.17611 0.00157 0.00798 0.00528 0.01325 4.18935 R6 4.18402 0.00093 0.01101 0.00089 0.01190 4.19593 D1 -1.23496 0.00068 0.00285 0.00053 0.00332 -1.23164 Item Value Threshold Converged? Maximum Force 0.004386 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.015319 0.001800 NO RMS Displacement 0.010830 0.001200 NO Predicted change in Energy=-1.121381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.143645 4.009321 1.325690 2 15 0 -0.537824 1.885235 1.199899 3 15 0 -0.847188 3.055834 -0.659203 4 15 0 0.899568 3.479044 0.644588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.212371 0.000000 3 P 2.221897 2.218619 0.000000 4 P 2.218065 2.216911 2.220390 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.803267 -0.497616 0.974706 2 15 0 0.421365 -0.458874 -1.204109 3 15 0 -1.282654 -0.400972 0.215481 4 15 0 0.058022 1.357462 0.013921 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3242877 3.3177422 3.3075774 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 322.0815853520 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.99D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\SMacer_P4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978082 -0.117282 0.170800 0.020680 Ang= -24.04 deg. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.44181670 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000132822 0.000833798 -0.000918740 2 15 0.000278474 -0.001269896 -0.000252657 3 15 0.000314715 0.000439473 0.001481540 4 15 -0.000460367 -0.000003376 -0.000310143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481540 RMS 0.000713340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001364219 RMS 0.000698628 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.16D-04 DEPred=-1.12D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 8.4853D-01 1.1097D-01 Trust test= 1.04D+00 RLast= 3.70D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.41184 R2 -0.13323 0.18914 R3 -0.10731 -0.01489 0.35895 R4 -0.16128 0.07931 -0.02140 0.33863 R5 -0.08599 0.04270 -0.01172 -0.02933 0.29414 R6 -0.06901 0.03251 -0.00732 -0.01530 -0.00906 D1 -0.00042 -0.00536 0.00117 0.00749 0.00282 R6 D1 R6 0.27569 D1 0.00697 0.05083 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10248 0.13097 0.27320 0.30897 0.38305 Eigenvalues --- 0.63010 RFO step: Lambda=-5.12977087D-06 EMin= 1.02475514D-01 Quartic linear search produced a step of 0.15666. Iteration 1 RMS(Cart)= 0.00192400 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18078 0.00136 0.00133 0.00191 0.00323 4.18401 R2 4.19878 -0.00106 -0.00377 -0.00097 -0.00474 4.19404 R3 4.19154 -0.00012 0.00084 -0.00019 0.00065 4.19218 R4 4.19258 -0.00025 0.00297 -0.00081 0.00216 4.19474 R5 4.18935 0.00014 0.00207 0.00022 0.00229 4.19165 R6 4.19593 -0.00055 0.00186 -0.00226 -0.00040 4.19553 D1 -1.23164 0.00012 0.00052 -0.00012 0.00039 -1.23124 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.002720 0.001800 NO RMS Displacement 0.001924 0.001200 NO Predicted change in Energy=-4.666128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.143991 4.009610 1.324251 2 15 0 -0.537490 1.883818 1.200476 3 15 0 -0.847575 3.056979 -0.658254 4 15 0 0.899965 3.479027 0.644502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.214081 0.000000 3 P 2.219390 2.219761 0.000000 4 P 2.218407 2.218124 2.220179 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.591263 -0.524681 1.103200 2 15 0 0.658720 -0.425737 -1.107640 3 15 0 -1.296782 -0.406516 -0.057411 4 15 0 0.046799 1.356935 0.061850 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3203077 3.3174273 3.3093316 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 322.0403530948 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.00D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\SMacer_P4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994749 -0.013690 0.101416 -0.001254 Ang= -11.75 deg. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.44182352 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000009286 0.000676452 -0.000388230 2 15 0.000263368 -0.000540758 -0.000526621 3 15 0.000419281 -0.000001455 0.001119932 4 15 -0.000673363 -0.000134240 -0.000205081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119932 RMS 0.000515675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940218 RMS 0.000488275 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -6.83D-06 DEPred=-4.67D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-03 DXNew= 8.4853D-01 1.9796D-02 Trust test= 1.46D+00 RLast= 6.60D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25407 R2 -0.02551 0.13962 R3 -0.08818 -0.03806 0.36067 R4 -0.11732 0.02124 -0.01465 0.36038 R5 -0.09001 0.02955 -0.00451 -0.00879 0.30490 R6 -0.00211 -0.02326 -0.00981 -0.01926 0.00110 D1 -0.00511 -0.00629 0.00356 0.01420 0.00561 R6 D1 R6 0.25408 D1 0.01134 0.05152 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.10347 0.13130 0.25488 0.29592 0.38163 Eigenvalues --- 0.46811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.00665318D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64678 -0.64678 Iteration 1 RMS(Cart)= 0.00147700 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18401 0.00094 0.00209 0.00154 0.00363 4.18764 R2 4.19404 -0.00042 -0.00306 0.00014 -0.00293 4.19111 R3 4.19218 -0.00021 0.00042 -0.00047 -0.00006 4.19213 R4 4.19474 -0.00053 0.00140 -0.00161 -0.00022 4.19453 R5 4.19165 -0.00011 0.00148 -0.00054 0.00094 4.19259 R6 4.19553 -0.00052 -0.00026 -0.00201 -0.00227 4.19326 D1 -1.23124 0.00005 0.00026 -0.00012 0.00014 -1.23111 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.002205 0.001800 NO RMS Displacement 0.001477 0.001200 NO Predicted change in Energy=-2.919149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.144197 4.010344 1.323448 2 15 0 -0.537195 1.882651 1.200394 3 15 0 -0.847416 3.057451 -0.657143 4 15 0 0.899718 3.478989 0.644276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.216003 0.000000 3 P 2.217842 2.219648 0.000000 4 P 2.218377 2.218621 2.218979 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.461356 -0.454865 1.192767 2 15 0 0.973962 -0.127065 -0.938067 3 15 0 -1.086900 -0.726308 -0.371857 4 15 0 -0.348417 1.308238 0.117157 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3185438 3.3171002 3.3121239 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 322.0516342993 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.00D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\SMacer_P4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983260 -0.033334 0.114134 -0.138068 Ang= -21.00 deg. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.44182769 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000068542 0.000373417 -0.000064525 2 15 0.000193474 -0.000012895 -0.000503740 3 15 0.000267342 -0.000205983 0.000601576 4 15 -0.000529358 -0.000154538 -0.000033312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601576 RMS 0.000318938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508508 RMS 0.000296965 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -4.17D-06 DEPred=-2.92D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-03 DXNew= 8.4853D-01 1.5831D-02 Trust test= 1.43D+00 RLast= 5.28D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.16638 R2 -0.01138 0.14097 R3 -0.05497 -0.04928 0.35535 R4 -0.03299 -0.00294 -0.03125 0.30949 R5 -0.05456 0.01340 -0.00704 -0.01953 0.30758 R6 0.04808 -0.02265 -0.02945 -0.07347 -0.02119 D1 0.00209 -0.00917 0.00278 0.01146 0.00589 R6 D1 R6 0.21950 D1 0.00621 0.05157 ITU= 1 1 1 1 1 0 0 1 Eigenvalues --- 0.10675 0.12866 0.18158 0.29019 0.36567 Eigenvalues --- 0.38874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.37446454D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.75219 -2.85232 1.10013 Iteration 1 RMS(Cart)= 0.00148860 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18764 0.00045 0.00281 -0.00010 0.00271 4.19035 R2 4.19111 -0.00003 0.00008 -0.00049 -0.00040 4.19071 R3 4.19213 -0.00021 -0.00081 -0.00034 -0.00115 4.19098 R4 4.19453 -0.00051 -0.00275 -0.00046 -0.00321 4.19132 R5 4.19259 -0.00021 -0.00088 -0.00044 -0.00132 4.19127 R6 4.19326 -0.00026 -0.00353 0.00044 -0.00309 4.19017 D1 -1.23111 0.00002 -0.00020 0.00015 -0.00004 -1.23115 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.001910 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in Energy=-1.322437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.144091 4.011325 1.323453 2 15 0 -0.536938 1.882237 1.199460 3 15 0 -0.846917 3.056966 -0.656133 4 15 0 0.898857 3.478906 0.644194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.217437 0.000000 3 P 2.217628 2.217950 0.000000 4 P 2.217769 2.217923 2.217342 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.554679 -0.999760 0.732722 2 15 0 0.983764 0.775330 -0.525041 3 15 0 -0.741666 -0.533053 -1.004963 4 15 0 -0.796776 0.757482 0.797283 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3185313 3.3173171 3.3170327 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 322.1343744886 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.00D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\SMacer_P4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.919861 -0.347059 0.079517 -0.164568 Ang= -46.19 deg. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.44183011 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000025145 0.000048691 -0.000017692 2 15 0.000054052 0.000042060 -0.000093840 3 15 -0.000054657 -0.000062016 0.000028548 4 15 -0.000024540 -0.000028735 0.000082984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093840 RMS 0.000052262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090155 RMS 0.000061120 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -2.42D-06 DEPred=-1.32D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-03 DXNew= 8.4853D-01 1.6547D-02 Trust test= 1.83D+00 RLast= 5.52D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.14440 R2 -0.00900 0.13518 R3 -0.03903 -0.04632 0.34403 R4 -0.00225 0.00533 -0.05794 0.24863 R5 -0.02881 0.01595 -0.02245 -0.05740 0.28850 R6 0.02999 -0.01218 -0.03518 -0.07939 -0.03673 D1 0.00613 -0.00853 -0.00021 0.00451 0.00240 R6 D1 R6 0.24871 D1 0.00287 0.05101 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.10396 0.12885 0.13926 0.28610 0.33013 Eigenvalues --- 0.38387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-4.97806900D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.74449 -1.92935 1.90011 -0.71525 Iteration 1 RMS(Cart)= 0.00030673 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19035 0.00006 0.00002 0.00029 0.00032 4.19066 R2 4.19071 0.00000 -0.00022 0.00021 -0.00001 4.19070 R3 4.19098 -0.00005 -0.00033 0.00008 -0.00025 4.19073 R4 4.19132 -0.00009 -0.00059 0.00005 -0.00054 4.19077 R5 4.19127 -0.00007 -0.00045 -0.00001 -0.00046 4.19081 R6 4.19017 0.00008 0.00010 0.00023 0.00033 4.19050 D1 -1.23115 0.00002 0.00009 0.00005 0.00014 -1.23101 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-3.428925D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2174 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.2176 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2178 -DE/DX = 0.0 ! ! R4 R(2,3) 2.2179 -DE/DX = -0.0001 ! ! R5 R(2,4) 2.2179 -DE/DX = -0.0001 ! ! R6 R(3,4) 2.2173 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -70.5397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.144091 4.011325 1.323453 2 15 0 -0.536938 1.882237 1.199460 3 15 0 -0.846917 3.056966 -0.656133 4 15 0 0.898857 3.478906 0.644194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.217437 0.000000 3 P 2.217628 2.217950 0.000000 4 P 2.217769 2.217923 2.217342 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.554679 -0.999760 0.732722 2 15 0 0.983764 0.775330 -0.525041 3 15 0 -0.741666 -0.533053 -1.004963 4 15 0 -0.796776 0.757482 0.797283 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3185313 3.3173171 3.3170327 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.10800 -77.10799 -77.10799 -77.10797 -6.58090 Alpha occ. eigenvalues -- -6.58081 -6.58080 -6.58080 -4.74230 -4.74189 Alpha occ. eigenvalues -- -4.74188 -4.74188 -4.74058 -4.74058 -4.74054 Alpha occ. eigenvalues -- -4.74054 -4.74054 -4.74045 -4.74045 -4.74044 Alpha occ. eigenvalues -- -0.81541 -0.54750 -0.54738 -0.54735 -0.35089 Alpha occ. eigenvalues -- -0.30068 -0.30066 -0.30064 -0.27216 -0.27203 Alpha virt. eigenvalues -- -0.03766 -0.03763 -0.03762 -0.02564 -0.02557 Alpha virt. eigenvalues -- -0.02555 0.19717 0.23542 0.26363 0.26368 Alpha virt. eigenvalues -- 0.26369 0.26495 0.26508 0.30722 0.30726 Alpha virt. eigenvalues -- 0.30727 0.38547 0.38549 0.38550 0.43968 Alpha virt. eigenvalues -- 0.43972 0.43978 0.52763 0.52767 0.52768 Alpha virt. eigenvalues -- 0.54642 0.54645 0.71581 0.71587 0.71589 Alpha virt. eigenvalues -- 0.73738 0.73741 0.73754 0.77441 0.81510 Alpha virt. eigenvalues -- 0.81526 1.05643 1.05660 1.05667 1.08514 Alpha virt. eigenvalues -- 1.08529 1.08532 3.25718 3.42186 3.42202 Alpha virt. eigenvalues -- 3.42206 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.10800 -77.10799 -77.10799 -77.10797 -6.58090 1 1 P 1S -0.14523 -0.22605 0.73672 0.61445 -0.13158 2 2S -0.00206 -0.00321 0.01045 0.00872 0.49133 3 2PX 0.00000 0.00001 -0.00004 -0.00002 -0.00162 4 2PY -0.00002 -0.00003 0.00007 0.00005 0.00293 5 2PZ 0.00002 0.00000 -0.00006 -0.00003 -0.00215 6 3S 0.00401 0.00620 -0.02017 -0.01657 0.03890 7 3PX 0.00008 -0.00006 0.00017 -0.00003 -0.00022 8 3PY 0.00012 0.00017 -0.00021 0.00000 0.00038 9 3PZ -0.00010 0.00005 0.00021 -0.00001 -0.00028 10 4S -0.00117 -0.00158 0.00479 0.00240 -0.00611 11 4PX -0.00024 0.00017 -0.00052 -0.00007 0.00051 12 4PY -0.00032 -0.00048 0.00063 0.00024 -0.00077 13 4PZ 0.00026 -0.00013 -0.00063 -0.00015 0.00059 14 5XX -0.00138 -0.00210 0.00685 0.00580 -0.00963 15 5YY -0.00130 -0.00203 0.00686 0.00582 -0.00988 16 5ZZ -0.00133 -0.00215 0.00683 0.00581 -0.00971 17 5XY 0.00005 -0.00005 0.00003 -0.00004 0.00021 18 5XZ -0.00003 -0.00004 -0.00005 0.00003 -0.00015 19 5YZ -0.00006 0.00001 0.00003 -0.00004 0.00029 20 2 P 1S 0.92775 0.10856 -0.06723 0.33983 -0.14536 21 2S 0.01316 0.00154 -0.00095 0.00482 0.54276 22 2PX -0.00009 -0.00001 0.00000 -0.00002 -0.00317 23 2PY -0.00007 -0.00002 0.00001 -0.00001 -0.00250 24 2PZ 0.00005 0.00000 -0.00001 0.00001 0.00169 25 3S -0.02533 -0.00295 0.00182 -0.00906 0.04298 26 3PX 0.00026 -0.00002 0.00009 -0.00009 -0.00047 27 3PY 0.00019 0.00012 -0.00006 -0.00009 -0.00038 28 3PZ -0.00014 0.00009 0.00010 0.00005 0.00025 29 4S 0.00563 0.00054 -0.00030 0.00066 -0.00767 30 4PX -0.00085 0.00003 -0.00023 0.00003 0.00109 31 4PY -0.00062 -0.00035 0.00017 0.00008 0.00090 32 4PZ 0.00045 -0.00022 -0.00029 -0.00003 -0.00059 33 5XX 0.00863 0.00105 -0.00070 0.00327 -0.01081 34 5YY 0.00865 0.00097 -0.00059 0.00326 -0.01068 35 5ZZ 0.00865 0.00105 -0.00061 0.00323 -0.01058 36 5XY -0.00002 -0.00004 -0.00003 0.00006 -0.00028 37 5XZ 0.00002 -0.00007 -0.00002 -0.00003 0.00019 38 5YZ 0.00001 0.00000 -0.00006 -0.00003 0.00015 39 3 P 1S -0.18295 -0.51151 -0.64021 0.53621 -0.13390 40 2S -0.00259 -0.00726 -0.00908 0.00761 0.49996 41 2PX -0.00002 -0.00003 -0.00005 0.00003 0.00221 42 2PY -0.00002 -0.00003 -0.00002 0.00002 0.00159 43 2PZ -0.00001 -0.00005 -0.00006 0.00004 0.00299 44 3S 0.00504 0.01401 0.01749 -0.01443 0.03959 45 3PX 0.00016 0.00005 0.00017 0.00003 0.00029 46 3PY 0.00010 0.00017 0.00000 0.00000 0.00020 47 3PZ 0.00000 0.00020 0.00021 0.00005 0.00041 48 4S -0.00141 -0.00339 -0.00394 0.00190 -0.00637 49 4PX -0.00042 -0.00018 -0.00054 0.00011 -0.00061 50 4PY -0.00028 -0.00050 -0.00005 0.00014 -0.00040 51 4PZ 0.00002 -0.00059 -0.00067 0.00009 -0.00092 52 5XX -0.00164 -0.00479 -0.00595 0.00507 -0.00988 53 5YY -0.00168 -0.00474 -0.00600 0.00506 -0.00979 54 5ZZ -0.00174 -0.00472 -0.00594 0.00511 -0.01002 55 5XY 0.00007 0.00001 -0.00002 0.00001 -0.00016 56 5XZ 0.00002 -0.00001 0.00006 0.00005 -0.00028 57 5YZ 0.00001 0.00007 -0.00003 0.00002 -0.00021 58 4 P 1S -0.27789 0.81730 -0.18799 0.46040 -0.13694 59 2S -0.00394 0.01159 -0.00267 0.00653 0.51134 60 2PX -0.00003 0.00006 -0.00002 0.00002 0.00243 61 2PY 0.00001 -0.00006 0.00002 -0.00002 -0.00230 62 2PZ 0.00003 -0.00006 0.00000 -0.00002 -0.00243 63 3S 0.00764 -0.02233 0.00512 -0.01236 0.04049 64 3PX 0.00017 -0.00014 0.00011 0.00004 0.00033 65 3PY 0.00001 0.00022 -0.00007 -0.00007 -0.00033 66 3PZ -0.00012 0.00020 0.00008 -0.00004 -0.00033 67 4S -0.00201 0.00504 -0.00107 0.00142 -0.00672 68 4PX -0.00048 0.00047 -0.00033 0.00008 -0.00070 69 4PY -0.00004 -0.00069 0.00023 0.00002 0.00079 70 4PZ 0.00033 -0.00064 -0.00020 -0.00008 0.00072 71 5XX -0.00252 0.00764 -0.00172 0.00437 -0.01012 72 5YY -0.00262 0.00760 -0.00172 0.00439 -0.01008 73 5ZZ -0.00257 0.00760 -0.00182 0.00437 -0.01012 74 5XY 0.00001 0.00002 -0.00005 -0.00005 0.00022 75 5XZ -0.00007 0.00000 0.00001 -0.00003 0.00025 76 5YZ -0.00001 -0.00004 -0.00004 0.00004 -0.00023 6 7 8 9 10 O O O O O Eigenvalues -- -6.58081 -6.58080 -6.58080 -4.74230 -4.74189 1 1 P 1S 0.05390 0.07182 -0.22301 -0.00127 0.00048 2 2S -0.20130 -0.26823 0.83289 0.00459 -0.00188 3 2PX 0.00072 0.00085 -0.00263 0.20056 -0.13285 4 2PY -0.00113 -0.00149 0.00479 -0.36135 0.12936 5 2PZ 0.00082 0.00119 -0.00348 0.26459 -0.08879 6 3S -0.01597 -0.02129 0.06611 -0.00364 0.00006 7 3PX -0.00018 0.00028 -0.00098 0.00555 -0.00299 8 3PY -0.00049 -0.00076 0.00151 -0.00998 0.00431 9 3PZ 0.00040 0.00005 -0.00126 0.00731 -0.00310 10 4S 0.00583 0.00802 -0.02521 -0.00034 0.00025 11 4PX 0.00153 -0.00087 0.00337 -0.00186 0.00111 12 4PY 0.00185 0.00304 -0.00458 0.00335 -0.00098 13 4PZ -0.00161 0.00068 0.00421 -0.00245 0.00066 14 5XX 0.00396 0.00498 -0.01541 0.00096 -0.00055 15 5YY 0.00357 0.00463 -0.01538 0.00111 0.00056 16 5ZZ 0.00367 0.00526 -0.01531 0.00101 0.00014 17 5XY -0.00026 0.00021 -0.00020 -0.00013 0.00059 18 5XZ 0.00015 0.00019 0.00025 0.00009 -0.00030 19 5YZ 0.00028 -0.00002 -0.00023 -0.00018 -0.00099 20 2 P 1S -0.22935 -0.03112 0.02029 -0.00130 -0.00203 21 2S 0.85658 0.11622 -0.07579 0.00471 0.00801 22 2PX -0.00481 -0.00067 0.00048 0.36531 0.60485 23 2PY -0.00381 -0.00046 0.00030 0.28713 0.48643 24 2PZ 0.00257 0.00040 -0.00017 -0.19443 -0.32170 25 3S 0.06799 0.00923 -0.00602 -0.00364 -0.00010 26 3PX -0.00170 -0.00014 -0.00013 0.01012 0.01875 27 3PY -0.00125 -0.00049 0.00029 0.00796 0.01484 28 3PZ 0.00090 -0.00016 -0.00036 -0.00539 -0.00997 29 4S -0.02632 -0.00367 0.00241 -0.00036 -0.00111 30 4PX 0.00555 0.00025 0.00111 -0.00337 -0.00464 31 4PY 0.00386 0.00233 -0.00135 -0.00265 -0.00375 32 4PZ -0.00293 0.00123 0.00184 0.00180 0.00247 33 5XX -0.01561 -0.00222 0.00171 0.00109 -0.00094 34 5YY -0.01583 -0.00187 0.00119 0.00102 -0.00011 35 5ZZ -0.01587 -0.00230 0.00127 0.00096 0.00027 36 5XY 0.00026 0.00026 0.00007 0.00016 -0.00138 37 5XZ -0.00023 0.00030 0.00010 -0.00011 0.00109 38 5YZ -0.00012 -0.00002 0.00033 -0.00008 0.00069 39 3 P 1S 0.07533 0.16890 0.15158 -0.00128 0.00062 40 2S -0.28135 -0.63082 -0.56615 0.00461 -0.00242 41 2PX -0.00114 -0.00272 -0.00238 -0.26983 0.10185 42 2PY -0.00084 -0.00188 -0.00179 -0.19371 0.08076 43 2PZ -0.00168 -0.00363 -0.00324 -0.36435 0.22527 44 3S -0.02233 -0.05007 -0.04494 -0.00364 0.00007 45 3PX -0.00067 -0.00069 -0.00092 -0.00746 0.00392 46 3PY -0.00041 -0.00087 -0.00029 -0.00535 0.00289 47 3PZ -0.00026 -0.00126 -0.00120 -0.01008 0.00614 48 4S 0.00826 0.01904 0.01732 -0.00034 0.00034 49 4PX 0.00282 0.00170 0.00321 0.00250 -0.00073 50 4PY 0.00165 0.00334 0.00018 0.00180 -0.00060 51 4PZ 0.00013 0.00414 0.00407 0.00338 -0.00179 52 5XX 0.00495 0.01182 0.01039 0.00102 0.00072 53 5YY 0.00517 0.01160 0.01066 0.00096 0.00008 54 5ZZ 0.00551 0.01151 0.01025 0.00110 -0.00060 55 5XY -0.00032 -0.00012 0.00005 0.00010 0.00106 56 5XZ -0.00010 -0.00001 -0.00036 0.00017 0.00044 57 5YZ 0.00000 -0.00037 0.00010 0.00013 0.00012 58 4 P 1S 0.11800 -0.20112 0.04453 -0.00128 0.00098 59 2S -0.44070 0.75116 -0.16631 0.00464 -0.00387 60 2PX -0.00197 0.00346 -0.00072 -0.29164 0.20793 61 2PY 0.00197 -0.00323 0.00069 0.27622 -0.26711 62 2PZ 0.00201 -0.00342 0.00082 0.29103 -0.22911 63 3S -0.03498 0.05962 -0.01320 -0.00364 0.00009 64 3PX -0.00089 0.00100 -0.00047 -0.00806 0.00704 65 3PY 0.00034 -0.00125 0.00040 0.00765 -0.00736 66 3PZ 0.00073 -0.00122 -0.00008 0.00805 -0.00724 67 4S 0.01311 -0.02297 0.00516 -0.00035 0.00053 68 4PX 0.00342 -0.00278 0.00201 0.00270 -0.00156 69 4PY -0.00033 0.00434 -0.00163 -0.00256 0.00211 70 4PZ -0.00246 0.00402 0.00109 -0.00269 0.00175 71 5XX 0.00791 -0.01401 0.00290 0.00103 0.00076 72 5YY 0.00841 -0.01375 0.00289 0.00101 -0.00056 73 5ZZ 0.00813 -0.01377 0.00339 0.00103 0.00013 74 5XY -0.00001 -0.00019 0.00031 -0.00013 -0.00018 75 5XZ 0.00034 -0.00008 -0.00001 -0.00015 -0.00127 76 5YZ 0.00006 0.00032 0.00014 0.00014 0.00012 11 12 13 14 15 O O O O O Eigenvalues -- -4.74188 -4.74188 -4.74058 -4.74058 -4.74054 1 1 P 1S -0.00060 0.00193 -0.00001 0.00000 -0.00012 2 2S 0.00238 -0.00759 0.00006 -0.00001 0.00087 3 2PX 0.10284 -0.31326 0.43707 0.06663 0.30428 4 2PY -0.14990 0.60045 0.18893 -0.23505 0.08207 5 2PZ 0.17954 -0.41950 -0.06492 -0.37276 0.00710 6 3S -0.00005 0.00014 0.00015 -0.00002 0.00212 7 3PX 0.00315 -0.00992 0.01208 0.00184 0.00907 8 3PY -0.00532 0.01820 0.00516 -0.00646 0.00163 9 3PZ 0.00457 -0.01313 -0.00176 -0.01027 0.00072 10 4S -0.00033 0.00104 -0.00032 0.00005 -0.00464 11 4PX -0.00079 0.00239 -0.00355 -0.00056 -0.00025 12 4PY 0.00111 -0.00464 -0.00178 0.00210 -0.00290 13 4PZ -0.00144 0.00321 0.00064 0.00323 0.00176 14 5XX 0.00006 -0.00013 -0.00026 -0.00002 -0.00035 15 5YY -0.00101 0.00050 0.00004 -0.00011 -0.00056 16 5ZZ 0.00074 0.00032 0.00012 0.00014 -0.00042 17 5XY 0.00079 -0.00104 -0.00001 -0.00015 0.00060 18 5XZ 0.00048 0.00106 0.00003 -0.00019 -0.00047 19 5YZ 0.00016 -0.00122 0.00017 -0.00005 0.00040 20 2 P 1S 0.00027 -0.00015 0.00001 0.00000 -0.00004 21 2S -0.00107 0.00061 -0.00003 0.00001 0.00027 22 2PX -0.09346 0.08506 0.36832 0.02683 0.41156 23 2PY -0.02219 0.01265 -0.35063 0.28613 -0.29409 24 2PZ 0.08256 0.01330 0.17869 0.47037 0.28250 25 3S 0.00000 0.00000 -0.00005 0.00003 0.00069 26 3PX -0.00263 0.00181 0.01020 0.00075 0.01201 27 3PY -0.00157 0.00089 -0.00975 0.00795 -0.00825 28 3PZ 0.00172 -0.00039 0.00497 0.01305 0.00797 29 4S 0.00015 -0.00008 0.00013 -0.00007 -0.00151 30 4PX 0.00074 -0.00071 -0.00316 -0.00020 -0.00168 31 4PY 0.00011 -0.00006 0.00287 -0.00232 0.00240 32 4PZ -0.00069 -0.00016 -0.00149 -0.00393 -0.00212 33 5XX -0.00016 0.00078 -0.00021 -0.00004 -0.00066 34 5YY 0.00066 -0.00057 0.00012 -0.00023 0.00019 35 5ZZ -0.00038 -0.00027 0.00012 0.00025 0.00004 36 5XY 0.00081 0.00020 0.00011 0.00004 -0.00028 37 5XZ 0.00082 0.00027 -0.00010 0.00004 0.00012 38 5YZ -0.00014 0.00097 0.00011 -0.00007 -0.00035 39 3 P 1S -0.00146 -0.00134 0.00000 0.00001 0.00009 40 2S 0.00575 0.00527 -0.00001 -0.00008 -0.00064 41 2PX -0.35892 -0.28785 -0.37508 -0.15204 0.35863 42 2PY -0.20654 -0.25771 0.23975 -0.34486 -0.33801 43 2PZ -0.44020 -0.39724 0.15043 0.30340 -0.01784 44 3S -0.00011 -0.00008 0.00000 -0.00018 -0.00158 45 3PX -0.01045 -0.00918 -0.01035 -0.00416 0.01061 46 3PY -0.00699 -0.00708 0.00661 -0.00948 -0.00934 47 3PZ -0.01368 -0.01248 0.00416 0.00844 0.00002 48 4S -0.00079 -0.00073 0.00001 0.00039 0.00345 49 4PX 0.00281 0.00219 0.00319 0.00137 -0.00078 50 4PY 0.00155 0.00204 -0.00213 0.00307 0.00292 51 4PZ 0.00338 0.00304 -0.00123 -0.00230 0.00203 52 5XX 0.00029 -0.00021 -0.00021 0.00006 0.00051 53 5YY -0.00004 0.00054 0.00014 -0.00017 0.00002 54 5ZZ -0.00077 -0.00083 0.00007 0.00022 0.00045 55 5XY -0.00055 -0.00009 0.00012 0.00015 0.00019 56 5XZ -0.00050 -0.00145 0.00005 -0.00009 0.00068 57 5YZ -0.00140 -0.00001 -0.00014 -0.00001 -0.00005 58 4 P 1S 0.00177 -0.00042 0.00001 -0.00001 0.00007 59 2S -0.00698 0.00166 -0.00004 0.00007 -0.00050 60 2PX 0.45368 -0.07403 -0.39504 0.06608 0.39052 61 2PY -0.38992 0.07780 -0.17122 0.39300 -0.06481 62 2PZ -0.42248 0.14869 -0.23783 -0.29805 0.38607 63 3S 0.00010 -0.00001 -0.00008 0.00017 -0.00123 64 3PX 0.01349 -0.00288 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0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5XX 0.00790 72 5YY -0.00056 0.00757 73 5ZZ -0.00062 -0.00058 0.00799 74 5XY 0.00000 0.00000 0.00000 0.00680 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00681 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 5YZ 0.00670 Gross orbital populations: 1 1 1 P 1S 1.99861 2 2S 1.99113 3 2PX 1.98873 4 2PY 1.98854 5 2PZ 1.98867 6 3S 1.35226 7 3PX 0.74935 8 3PY 0.76102 9 3PZ 0.75338 10 4S 0.66250 11 4PX 0.24534 12 4PY 0.22475 13 4PZ 0.23863 14 5XX -0.00749 15 5YY 0.00511 16 5ZZ -0.00238 17 5XY 0.02208 18 5XZ 0.01897 19 5YZ 0.02081 20 2 P 1S 1.99861 21 2S 1.99113 22 2PX 1.98855 23 2PY 1.98865 24 2PZ 1.98874 25 3S 1.35232 26 3PX 0.76022 27 3PY 0.75439 28 3PZ 0.74901 29 4S 0.66249 30 4PX 0.22571 31 4PY 0.23667 32 4PZ 0.24652 33 5XX 0.00458 34 5YY -0.00119 35 5ZZ -0.00810 36 5XY 0.02078 37 5XZ 0.02186 38 5YZ 0.01910 39 3 P 1S 1.99861 40 2S 1.99113 41 2PX 1.98866 42 2PY 1.98873 43 2PZ 1.98854 44 3S 1.35227 45 3PX 0.75334 46 3PY 0.74913 47 3PZ 0.76125 48 4S 0.66250 49 4PX 0.23816 50 4PY 0.24618 51 4PZ 0.22441 52 5XX -0.00228 53 5YY -0.00794 54 5ZZ 0.00529 55 5XY 0.01908 56 5XZ 0.02099 57 5YZ 0.02193 58 4 P 1S 1.99861 59 2S 1.99113 60 2PX 1.98864 61 2PY 1.98866 62 2PZ 1.98864 63 3S 1.35229 64 3PX 0.75474 65 3PY 0.75393 66 3PZ 0.75503 67 4S 0.66250 68 4PX 0.23563 69 4PY 0.23752 70 4PZ 0.23563 71 5XX -0.00067 72 5YY -0.00172 73 5ZZ -0.00049 74 5XY 0.02009 75 5XZ 0.02007 76 5YZ 0.01978 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.692287 0.102500 0.102576 0.102627 2 P 0.102500 14.692148 0.102689 0.102678 3 P 0.102576 0.102689 14.692262 0.102467 4 P 0.102627 0.102678 0.102467 14.692227 Mulliken charges: 1 1 P 0.000010 2 P -0.000015 3 P 0.000005 4 P 0.000001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000010 2 P -0.000015 3 P 0.000005 4 P 0.000001 Electronic spatial extent (au): = 510.3914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6565 YY= -51.6641 ZZ= -51.6659 XY= -0.0003 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0057 YY= -0.0020 ZZ= -0.0037 XY= -0.0003 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2637 YYY= 0.3144 ZZZ= 0.3289 XYY= -0.6033 XXY= -0.7948 XXZ= 0.4153 XZZ= 0.8666 YZZ= 0.4799 YYZ= -0.7440 XYZ= 2.1273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.5463 YYYY= -266.4467 ZZZZ= -266.4190 XXXY= 0.1156 XXXZ= -0.1058 YYYX= -0.0968 YYYZ= -0.1410 ZZZX= 0.1268 ZZZY= 0.1255 XXYY= -88.5911 XXZZ= -88.5932 YYZZ= -88.5848 XXYZ= 0.0158 YYXZ= -0.0184 ZZXY= -0.0212 N-N= 3.221343744886D+02 E-N=-3.890999586987D+03 KE= 1.360980157028D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.107996 106.044336 2 O -77.107989 106.044281 3 O -77.107985 106.044273 4 O -77.107966 106.047262 5 O -6.580899 15.681102 6 O -6.580807 15.678306 7 O -6.580803 15.678302 8 O -6.580800 15.678299 9 O -4.742304 14.707974 10 O -4.741885 14.702819 11 O -4.741880 14.702834 12 O -4.741877 14.702823 13 O -4.740580 14.716623 14 O -4.740578 14.716623 15 O -4.740544 14.714494 16 O -4.740541 14.714500 17 O -4.740540 14.714493 18 O -4.740448 14.709015 19 O -4.740447 14.709016 20 O -4.740444 14.709013 21 O -0.815408 1.667818 22 O -0.547495 1.972683 23 O -0.547379 1.972579 24 O -0.547352 1.972556 25 O -0.350887 1.582385 26 O -0.300684 1.634959 27 O -0.300664 1.634900 28 O -0.300643 1.635021 29 O -0.272158 1.500480 30 O -0.272028 1.500310 31 V -0.037661 1.602888 32 V -0.037632 1.602827 33 V -0.037617 1.602806 34 V -0.025643 1.431490 35 V -0.025569 1.431278 36 V -0.025552 1.431227 37 V 0.197170 1.008936 38 V 0.235416 1.791010 39 V 0.263629 1.506289 40 V 0.263681 1.506509 41 V 0.263693 1.506567 42 V 0.264950 1.469223 43 V 0.265082 1.469925 44 V 0.307221 2.478268 45 V 0.307264 2.478542 46 V 0.307274 2.478606 47 V 0.385470 2.089026 48 V 0.385488 2.089160 49 V 0.385499 2.089215 50 V 0.439681 1.658379 51 V 0.439721 1.658514 52 V 0.439782 1.658436 53 V 0.527631 2.025978 54 V 0.527672 2.026644 55 V 0.527681 2.026792 56 V 0.546416 2.001229 57 V 0.546455 2.001496 58 V 0.715807 2.140030 59 V 0.715874 2.139774 60 V 0.715890 2.139717 61 V 0.737378 2.032684 62 V 0.737409 2.032724 63 V 0.737544 2.032892 64 V 0.774407 2.509091 65 V 0.815104 2.112066 66 V 0.815265 2.112251 67 V 1.056429 2.506064 68 V 1.056604 2.506428 69 V 1.056666 2.506562 70 V 1.085143 2.574672 71 V 1.085289 2.575189 72 V 1.085323 2.575315 73 V 3.257181 10.945604 74 V 3.421858 11.010296 75 V 3.422018 11.010380 76 V 3.422056 11.010398 Total kinetic energy from orbitals= 1.360980157028D+03 ******************************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: Title Card Required Storage needed: 17752 in NPA, 23367 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.62682 2 P 1 S Cor( 2S) 1.99949 -6.88281 3 P 1 S Val( 3S) 1.78747 -0.64037 4 P 1 S Ryd( 4S) 0.00692 0.57879 5 P 1 S Ryd( 5S) 0.00002 3.37539 6 P 1 px Cor( 2p) 1.99994 -4.73869 7 P 1 px Val( 3p) 1.04552 -0.18617 8 P 1 px Ryd( 4p) 0.00133 0.32697 9 P 1 py Cor( 2p) 1.99992 -4.73897 10 P 1 py Val( 3p) 1.06232 -0.19606 11 P 1 py Ryd( 4p) 0.00191 0.31626 12 P 1 pz Cor( 2p) 1.99994 -4.73878 13 P 1 pz Val( 3p) 1.05138 -0.18946 14 P 1 pz Ryd( 4p) 0.00152 0.32342 15 P 1 dxy Ryd( 3d) 0.00987 0.74627 16 P 1 dxz Ryd( 3d) 0.00790 0.73546 17 P 1 dyz Ryd( 3d) 0.01042 0.73027 18 P 1 dx2y2 Ryd( 3d) 0.00727 0.70565 19 P 1 dz2 Ryd( 3d) 0.00683 0.71186 20 P 2 S Cor( 1S) 2.00000 -76.62692 21 P 2 S Cor( 2S) 1.99949 -6.88279 22 P 2 S Val( 3S) 1.78756 -0.64036 23 P 2 S Ryd( 4S) 0.00692 0.57875 24 P 2 S Ryd( 5S) 0.00002 3.37538 25 P 2 px Cor( 2p) 1.99992 -4.73897 26 P 2 px Val( 3p) 1.06118 -0.19559 27 P 2 px Ryd( 4p) 0.00188 0.31676 28 P 2 py Cor( 2p) 1.99993 -4.73881 29 P 2 py Val( 3p) 1.05282 -0.19037 30 P 2 py Ryd( 4p) 0.00158 0.32243 31 P 2 pz Cor( 2p) 1.99994 -4.73868 32 P 2 pz Val( 3p) 1.04519 -0.18574 33 P 2 pz Ryd( 4p) 0.00131 0.32747 34 P 2 dxy Ryd( 3d) 0.01061 0.72961 35 P 2 dxz Ryd( 3d) 0.00959 0.74631 36 P 2 dyz Ryd( 3d) 0.00796 0.73543 37 P 2 dx2y2 Ryd( 3d) 0.00866 0.73036 38 P 2 dz2 Ryd( 3d) 0.00546 0.68770 39 P 3 S Cor( 1S) 2.00000 -76.62684 40 P 3 S Cor( 2S) 1.99949 -6.88281 41 P 3 S Val( 3S) 1.78749 -0.64037 42 P 3 S Ryd( 4S) 0.00692 0.57878 43 P 3 S Ryd( 5S) 0.00002 3.37539 44 P 3 px Cor( 2p) 1.99993 -4.73879 45 P 3 px Val( 3p) 1.05129 -0.18964 46 P 3 px Ryd( 4p) 0.00154 0.32322 47 P 3 py Cor( 2p) 1.99994 -4.73867 48 P 3 py Val( 3p) 1.04529 -0.18585 49 P 3 py Ryd( 4p) 0.00131 0.32733 50 P 3 pz Cor( 2p) 1.99992 -4.73897 51 P 3 pz Val( 3p) 1.06263 -0.19621 52 P 3 pz Ryd( 4p) 0.00192 0.31609 53 P 3 dxy Ryd( 3d) 0.00791 0.73673 54 P 3 dxz Ryd( 3d) 0.01058 0.73125 55 P 3 dyz Ryd( 3d) 0.00972 0.74521 56 P 3 dx2y2 Ryd( 3d) 0.00522 0.69055 57 P 3 dz2 Ryd( 3d) 0.00886 0.72576 58 P 4 S Cor( 1S) 2.00000 -76.62686 59 P 4 S Cor( 2S) 1.99949 -6.88280 60 P 4 S Val( 3S) 1.78751 -0.64037 61 P 4 S Ryd( 4S) 0.00692 0.57877 62 P 4 S Ryd( 5S) 0.00002 3.37539 63 P 4 px Cor( 2p) 1.99993 -4.73882 64 P 4 px Val( 3p) 1.05330 -0.19085 65 P 4 px Ryd( 4p) 0.00161 0.32191 66 P 4 py Cor( 2p) 1.99993 -4.73880 67 P 4 py Val( 3p) 1.05218 -0.18999 68 P 4 py Ryd( 4p) 0.00156 0.32285 69 P 4 pz Cor( 2p) 1.99993 -4.73882 70 P 4 pz Val( 3p) 1.05372 -0.19087 71 P 4 pz Ryd( 4p) 0.00161 0.32189 72 P 4 dxy Ryd( 3d) 0.00931 0.73417 73 P 4 dxz Ryd( 3d) 0.00948 0.73218 74 P 4 dyz Ryd( 3d) 0.00918 0.73150 75 P 4 dx2y2 Ryd( 3d) 0.00702 0.71365 76 P 4 dz2 Ryd( 3d) 0.00731 0.71798 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00001 9.99929 4.94668 0.05401 14.99999 P 2 -0.00002 9.99929 4.94675 0.05399 15.00002 P 3 0.00001 9.99929 4.94670 0.05401 14.99999 P 4 0.00000 9.99929 4.94671 0.05400 15.00000 ======================================================================= * Total * 0.00000 39.99715 19.78684 0.21601 60.00000 Natural Population -------------------------------------------------------- Core 39.99715 ( 99.9929% of 40) Valence 19.78684 ( 98.9342% of 20) Natural Minimal Basis 59.78399 ( 99.6400% of 60) Natural Rydberg Basis 0.21601 ( 0.3600% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 2 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 3 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 4 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) 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 59.88389 0.11611 20 6 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99715 ( 99.993% of 40) Valence Lewis 19.88674 ( 99.434% of 20) ================== ============================ Total Lewis 59.88389 ( 99.806% of 60) ----------------------------------------------------- Valence non-Lewis 0.03645 ( 0.061% of 60) Rydberg non-Lewis 0.07966 ( 0.133% of 60) ================== ============================ Total non-Lewis 0.11611 ( 0.194% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98484) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 6.34%)p14.63( 92.74%)d 0.15( 0.92%) 0.0000 0.0003 0.2501 -0.0293 0.0018 0.0000 0.5300 0.0148 0.0001 0.6612 -0.0062 -0.0001 -0.4572 0.0049 0.0230 -0.0165 -0.0748 -0.0530 0.0004 ( 50.00%) 0.7071* P 2 s( 6.34%)p14.63( 92.74%)d 0.15( 0.92%) 0.0000 0.0003 0.2501 -0.0293 0.0018 -0.0001 0.1852 0.0167 -0.0001 -0.7656 0.0016 0.0001 0.5538 -0.0006 0.0290 -0.0207 -0.0733 -0.0506 -0.0007 2. (1.98482) BD ( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0292 -0.0018 0.0001 0.5643 -0.0009 -0.0001 0.1691 0.0167 0.0001 0.7617 -0.0011 0.0229 -0.0739 0.0307 -0.0257 -0.0402 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0292 -0.0018 -0.0001 -0.4774 0.0047 0.0000 0.5442 0.0146 -0.0001 -0.6349 0.0066 0.0185 -0.0754 0.0249 -0.0279 -0.0420 3. (1.98482) BD ( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.5993 0.0005 0.0001 0.6497 -0.0064 -0.0001 0.3820 0.0154 -0.0788 0.0003 0.0015 -0.0218 -0.0501 ( 50.00%) 0.7071* P 4 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.4867 -0.0054 -0.0001 -0.7625 0.0014 -0.0001 0.3301 0.0157 -0.0790 -0.0045 0.0076 -0.0201 -0.0497 4. (1.98481) BD ( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2498 -0.0292 0.0018 -0.0001 -0.6369 0.0063 -0.0001 -0.4693 0.0054 0.0000 -0.5490 -0.0145 0.0756 0.0254 0.0195 0.0211 -0.0448 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2498 -0.0292 0.0018 0.0001 0.7495 -0.0013 0.0001 0.5821 -0.0005 0.0001 -0.1633 -0.0166 0.0739 0.0312 0.0238 0.0209 -0.0420 5. (1.98481) BD ( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2498 -0.0292 0.0018 -0.0001 -0.6719 0.0058 -0.0001 0.3495 0.0157 0.0001 0.5947 -0.0002 0.0035 -0.0779 -0.0040 0.0555 0.0038 ( 50.00%) 0.7071* P 4 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2498 -0.0292 0.0018 0.0001 0.7588 -0.0020 -0.0001 0.3639 0.0156 -0.0001 -0.4680 0.0057 -0.0027 -0.0785 0.0006 0.0548 0.0053 6. (1.98484) BD ( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2501 0.0293 -0.0018 -0.0001 0.3797 0.0156 -0.0001 -0.5709 0.0005 -0.0001 -0.6760 0.0061 -0.0007 0.0009 -0.0772 0.0299 -0.0485 ( 50.00%) 0.7071* P 4 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2501 0.0293 -0.0018 -0.0001 0.3354 0.0158 0.0001 0.4664 -0.0051 0.0001 0.7727 -0.0018 0.0039 0.0071 -0.0775 0.0304 -0.0470 7. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99949) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99994) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99992) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99949) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99992) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99993) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99994) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) P 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99949) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99994) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99994) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99992) CR ( 5) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 1) P 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99949) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99993) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99993) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99445) LP ( 1) P 1 s( 81.21%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 0.0001 0.1767 -0.0057 -0.0001 -0.3187 0.0103 0.0001 0.2336 -0.0075 0.0098 -0.0072 0.0130 0.0061 0.0012 28. (1.99445) LP ( 1) P 2 s( 81.22%)p 0.23( 18.74%)d 0.00( 0.04%) 0.0000 -0.0001 0.9012 0.0124 -0.0006 0.0001 0.3133 -0.0101 0.0001 0.2471 -0.0080 0.0000 -0.1674 0.0054 -0.0135 0.0092 0.0072 -0.0032 0.0052 29. (1.99445) LP ( 1) P 3 s( 81.21%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 -0.0001 -0.2362 0.0076 0.0000 -0.1699 0.0055 -0.0001 -0.3204 0.0103 -0.0070 -0.0132 -0.0095 -0.0024 -0.0061 30. (1.99445) LP ( 1) P 4 s( 81.22%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 -0.0001 -0.2538 0.0082 0.0001 0.2414 -0.0078 0.0001 0.2542 -0.0082 0.0107 0.0113 -0.0107 -0.0005 -0.0003 31. (0.01017) RY*( 1) P 1 s( 31.46%)p 0.46( 14.36%)d 1.72( 54.18%) 0.0000 0.0000 0.0225 0.5603 0.0131 0.0000 -0.0339 0.1512 0.0000 0.0611 -0.2722 0.0000 -0.0448 0.1994 0.3834 -0.2809 0.5065 0.2392 0.0465 32. (0.00380) RY*( 2) P 1 s( 0.00%)p 1.00( 20.33%)d 3.92( 79.67%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0170 0.3432 0.0000 -0.0134 0.2704 0.0000 -0.0054 0.1091 0.1262 0.2233 0.3733 -0.7572 0.1348 33. (0.00380) RY*( 3) P 1 s( 0.00%)p 1.00( 20.35%)d 3.91( 79.65%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0112 0.2262 0.0000 0.0070 -0.1407 0.0000 0.0180 -0.3634 -0.2845 -0.4033 -0.0489 -0.0589 0.7396 34. (0.00097) RY*( 4) P 1 s( 50.81%)p 0.89( 44.99%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7034 0.1154 0.0000 -0.0146 -0.2735 0.0000 0.0264 0.4930 0.0000 -0.0193 -0.3615 -0.1070 0.0785 -0.1410 -0.0662 -0.0133 35. (0.00055) RY*( 5) P 1 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0337 0.1545 0.0000 -0.0598 0.2747 0.0000 -0.0561 0.2577 -0.1894 -0.7639 -0.1540 -0.1933 -0.3820 36. (0.00055) RY*( 6) P 1 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0736 -0.3380 0.0000 0.0048 -0.0222 0.0000 -0.0492 0.2259 -0.7179 0.0535 0.5536 0.0401 0.0052 37. (0.00004) RY*( 7) P 1 s( 18.10%)p 2.27( 41.10%)d 2.25( 40.80%) 38. (0.00002) RY*( 8) P 1 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 39. (0.00002) RY*( 9) P 1 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 40. (0.00000) RY*(10) P 1 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 41. (0.01017) RY*( 1) P 2 s( 31.48%)p 0.46( 14.36%)d 1.72( 54.16%) 0.0000 0.0000 0.0225 0.5605 0.0131 0.0000 -0.0601 0.2680 0.0000 -0.0474 0.2110 0.0000 0.0321 -0.1428 -0.5271 0.3570 0.2813 -0.1266 0.2029 42. (0.00379) RY*( 2) P 2 s( 0.00%)p 1.00( 20.34%)d 3.92( 79.66%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0132 0.2668 0.0000 0.0179 -0.3614 0.0000 0.0017 -0.0336 0.1779 -0.3325 0.4659 -0.6612 -0.0123 43. (0.00380) RY*( 3) P 2 s( 0.00%)p 1.00( 20.36%)d 3.91( 79.64%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0079 0.1587 0.0000 -0.0039 0.0792 0.0000 -0.0205 0.4144 0.3064 0.0097 -0.0213 0.0467 0.8365 44. (0.00097) RY*( 4) P 2 s( 50.79%)p 0.89( 44.99%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7033 0.1154 0.0000 -0.0259 -0.4849 0.0000 -0.0204 -0.3826 0.0000 0.0139 0.2591 0.1468 -0.0993 -0.0786 0.0357 -0.0570 45. (0.00055) RY*( 5) P 2 s( 0.00%)p 1.00( 17.32%)d 4.77( 82.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 -0.0630 0.0000 0.0365 -0.1673 0.0000 0.0796 -0.3653 0.5635 0.6724 0.2310 0.0617 -0.0008 46. (0.00055) RY*( 6) P 2 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0596 -0.2734 0.0000 -0.0630 0.2891 0.0000 0.0186 -0.0855 0.0658 -0.3421 0.7203 0.4296 0.0419 47. (0.00004) RY*( 7) P 2 s( 18.09%)p 2.27( 41.09%)d 2.26( 40.82%) 48. (0.00002) RY*( 8) P 2 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 49. (0.00002) RY*( 9) P 2 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 50. (0.00000) RY*(10) P 2 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 51. (0.01017) RY*( 1) P 3 s( 31.46%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5603 0.0131 0.0000 0.0453 -0.2021 0.0000 0.0326 -0.1451 0.0000 0.0614 -0.2735 -0.2734 -0.5152 -0.3703 -0.0918 -0.2367 52. (0.00379) RY*( 2) P 3 s( 0.00%)p 1.00( 20.32%)d 3.92( 79.68%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0142 -0.2861 0.0000 -0.0172 0.3466 0.0000 -0.0014 0.0273 0.2341 0.1437 -0.1789 -0.8300 0.0198 53. (0.00380) RY*( 3) P 3 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0122 -0.2459 0.0000 0.0113 -0.2270 0.0000 -0.0150 0.3019 0.3863 -0.3229 -0.2922 0.1317 0.6634 54. (0.00097) RY*( 4) P 3 s( 50.80%)p 0.89( 44.99%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7034 0.1154 0.0000 0.0195 0.3655 0.0000 0.0141 0.2628 0.0000 0.0265 0.4959 0.0758 0.1438 0.1033 0.0260 0.0656 55. (0.00055) RY*( 5) P 3 s( 0.00%)p 1.00( 17.34%)d 4.77( 82.66%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0366 0.1684 0.0000 -0.0568 0.2611 0.0000 0.0572 -0.2627 0.7619 -0.3042 0.0320 0.1900 -0.3411 56. (0.00055) RY*( 6) P 3 s( 0.00%)p 1.00( 17.37%)d 4.76( 82.63%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0646 -0.2966 0.0000 -0.0584 0.2684 0.0000 -0.0167 0.0767 -0.1533 -0.4942 0.7330 -0.0645 0.1309 57. (0.00004) RY*( 7) P 3 s( 18.10%)p 2.27( 41.10%)d 2.25( 40.81%) 58. (0.00002) RY*( 8) P 3 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 59. (0.00002) RY*( 9) P 3 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 60. (0.00000) RY*(10) P 3 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 61. (0.01017) RY*( 1) P 4 s( 31.47%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5604 0.0131 0.0000 0.0487 -0.2171 0.0000 -0.0463 0.2062 0.0000 -0.0487 0.2170 0.4171 0.4392 -0.4174 -0.0210 -0.0125 62. (0.00379) RY*( 2) P 4 s( 0.00%)p 1.00( 20.34%)d 3.92( 79.66%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0178 -0.3582 0.0000 0.0119 -0.2403 0.0000 0.0064 -0.1297 0.2629 -0.3939 -0.1114 -0.7446 -0.0741 63. (0.00380) RY*( 3) P 4 s( 0.00%)p 1.00( 20.36%)d 3.91( 79.64%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0034 -0.0684 0.0000 -0.0142 0.2868 0.0000 0.0169 -0.3408 -0.3008 -0.0918 -0.4151 -0.0677 0.7216 64. (0.00097) RY*( 4) P 4 s( 50.80%)p 0.89( 44.99%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7033 0.1154 0.0000 0.0210 0.3927 0.0000 -0.0200 -0.3738 0.0000 -0.0211 -0.3933 -0.1165 -0.1220 0.1165 0.0063 0.0033 65. (0.00055) RY*( 5) P 4 s( 0.00%)p 1.00( 17.34%)d 4.77( 82.66%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0429 0.1969 0.0000 -0.0729 0.3347 0.0000 0.0264 -0.1214 0.5097 -0.6289 -0.1673 0.3643 -0.1031 66. (0.00055) RY*( 6) P 4 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0576 0.2644 0.0000 0.0096 -0.0442 0.0000 -0.0667 0.3064 -0.4582 -0.1893 -0.6400 -0.0939 -0.4027 67. (0.00004) RY*( 7) P 4 s( 18.09%)p 2.27( 41.10%)d 2.26( 40.81%) 68. (0.00002) RY*( 8) P 4 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 69. (0.00002) RY*( 9) P 4 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 70. (0.00000) RY*(10) P 4 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 71. (0.00606) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 6.34%)p14.63( 92.74%)d 0.15( 0.92%) 0.0000 0.0003 0.2501 -0.0293 0.0018 0.0000 0.5300 0.0148 0.0001 0.6612 -0.0062 -0.0001 -0.4572 0.0049 0.0230 -0.0165 -0.0748 -0.0530 0.0004 ( 50.00%) -0.7071* P 2 s( 6.34%)p14.63( 92.74%)d 0.15( 0.92%) 0.0000 0.0003 0.2501 -0.0293 0.0018 -0.0001 0.1852 0.0167 -0.0001 -0.7656 0.0016 0.0001 0.5538 -0.0006 0.0290 -0.0207 -0.0733 -0.0506 -0.0007 72. (0.00608) BD*( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0292 -0.0018 0.0001 0.5643 -0.0009 -0.0001 0.1691 0.0167 0.0001 0.7617 -0.0011 0.0229 -0.0739 0.0307 -0.0257 -0.0402 ( 50.00%) -0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0292 -0.0018 -0.0001 -0.4774 0.0047 0.0000 0.5442 0.0146 -0.0001 -0.6349 0.0066 0.0185 -0.0754 0.0249 -0.0279 -0.0420 73. (0.00608) BD*( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.5993 0.0005 0.0001 0.6497 -0.0064 -0.0001 0.3820 0.0154 -0.0788 0.0003 0.0015 -0.0218 -0.0501 ( 50.00%) -0.7071* P 4 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.4867 -0.0054 -0.0001 -0.7625 0.0014 -0.0001 0.3301 0.0157 -0.0790 -0.0045 0.0076 -0.0201 -0.0497 74. (0.00609) BD*( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2498 0.0292 -0.0018 0.0001 0.6369 -0.0063 0.0001 0.4693 -0.0054 0.0000 0.5490 0.0145 -0.0756 -0.0254 -0.0195 -0.0211 0.0448 ( 50.00%) -0.7071* P 3 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2498 0.0292 -0.0018 -0.0001 -0.7495 0.0013 -0.0001 -0.5821 0.0005 -0.0001 0.1633 0.0166 -0.0739 -0.0312 -0.0238 -0.0209 0.0420 75. (0.00608) BD*( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2498 0.0292 -0.0018 0.0001 0.6719 -0.0058 0.0001 -0.3495 -0.0157 -0.0001 -0.5947 0.0002 -0.0035 0.0779 0.0040 -0.0555 -0.0038 ( 50.00%) -0.7071* P 4 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2498 0.0292 -0.0018 -0.0001 -0.7588 0.0020 0.0001 -0.3639 -0.0156 0.0001 0.4680 -0.0057 0.0027 0.0785 -0.0006 -0.0548 -0.0053 76. (0.00606) BD*( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2501 0.0293 -0.0018 -0.0001 0.3797 0.0156 -0.0001 -0.5709 0.0005 -0.0001 -0.6760 0.0061 -0.0007 0.0009 -0.0772 0.0299 -0.0485 ( 50.00%) -0.7071* P 4 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2501 0.0293 -0.0018 -0.0001 0.3354 0.0158 0.0001 0.4664 -0.0051 0.0001 0.7727 -0.0018 0.0039 0.0071 -0.0775 0.0304 -0.0470 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) P 1 - P 2 124.6 76.4 118.0 50.3 23.2 55.0 284.8 23.2 2. BD ( 1) P 1 - P 3 141.6 160.2 142.0 198.2 23.2 49.3 310.2 23.2 3. BD ( 1) P 1 - P 4 88.3 127.6 65.7 132.9 23.2 69.0 302.3 23.2 4. BD ( 1) P 2 - P 3 102.5 217.2 125.7 216.3 23.3 100.7 37.9 23.3 5. BD ( 1) P 2 - P 4 53.4 180.6 51.9 151.3 23.3 118.6 26.6 23.3 6. BD ( 1) P 3 - P 4 35.6 92.4 46.0 124.7 23.2 143.1 232.7 23.2 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) P 1 - P 2 / 51. RY*( 1) P 3 0.85 0.83 0.024 1. BD ( 1) P 1 - P 2 / 52. RY*( 2) P 3 0.98 1.02 0.028 1. BD ( 1) P 1 - P 2 / 61. RY*( 1) P 4 0.85 0.83 0.024 1. BD ( 1) P 1 - P 2 / 62. RY*( 2) P 4 1.02 1.02 0.029 1. BD ( 1) P 1 - P 2 / 72. BD*( 1) P 1 - P 3 0.60 0.47 0.015 1. BD ( 1) P 1 - P 2 / 73. BD*( 1) P 1 - P 4 0.60 0.47 0.015 1. BD ( 1) P 1 - P 2 / 74. BD*( 1) P 2 - P 3 0.60 0.46 0.015 1. BD ( 1) P 1 - P 2 / 75. BD*( 1) P 2 - P 4 0.60 0.46 0.015 2. BD ( 1) P 1 - P 3 / 41. RY*( 1) P 2 0.85 0.83 0.024 2. BD ( 1) P 1 - P 3 / 42. RY*( 2) P 2 0.98 1.02 0.028 2. BD ( 1) P 1 - P 3 / 61. RY*( 1) P 4 0.85 0.83 0.024 2. BD ( 1) P 1 - P 3 / 62. RY*( 2) P 4 0.82 1.02 0.026 2. BD ( 1) P 1 - P 3 / 71. BD*( 1) P 1 - P 2 0.60 0.47 0.015 2. BD ( 1) P 1 - P 3 / 73. BD*( 1) P 1 - P 4 0.61 0.46 0.015 2. BD ( 1) P 1 - P 3 / 74. BD*( 1) P 2 - P 3 0.61 0.46 0.015 2. BD ( 1) P 1 - P 3 / 76. BD*( 1) P 3 - P 4 0.60 0.47 0.015 3. BD ( 1) P 1 - P 4 / 41. RY*( 1) P 2 0.85 0.83 0.024 3. BD ( 1) P 1 - P 4 / 43. RY*( 3) P 2 1.23 1.02 0.032 3. BD ( 1) P 1 - P 4 / 51. RY*( 1) P 3 0.85 0.83 0.024 3. BD ( 1) P 1 - P 4 / 53. RY*( 3) P 3 1.24 1.02 0.032 3. BD ( 1) P 1 - P 4 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 3. BD ( 1) P 1 - P 4 / 72. BD*( 1) P 1 - P 3 0.61 0.46 0.015 3. BD ( 1) P 1 - P 4 / 75. BD*( 1) P 2 - P 4 0.61 0.46 0.015 3. BD ( 1) P 1 - P 4 / 76. BD*( 1) P 3 - P 4 0.60 0.47 0.015 4. BD ( 1) P 2 - P 3 / 31. RY*( 1) P 1 0.85 0.83 0.024 4. BD ( 1) P 2 - P 3 / 33. RY*( 3) P 1 1.24 1.02 0.032 4. BD ( 1) P 2 - P 3 / 61. RY*( 1) P 4 0.85 0.83 0.024 4. BD ( 1) P 2 - P 3 / 63. RY*( 3) P 4 1.23 1.02 0.032 4. BD ( 1) P 2 - P 3 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 4. BD ( 1) P 2 - P 3 / 72. BD*( 1) P 1 - P 3 0.61 0.46 0.015 4. BD ( 1) P 2 - P 3 / 75. BD*( 1) P 2 - P 4 0.61 0.46 0.015 4. BD ( 1) P 2 - P 3 / 76. BD*( 1) P 3 - P 4 0.60 0.46 0.015 5. BD ( 1) P 2 - P 4 / 31. RY*( 1) P 1 0.85 0.83 0.024 5. BD ( 1) P 2 - P 4 / 32. RY*( 2) P 1 0.96 1.02 0.028 5. BD ( 1) P 2 - P 4 / 51. RY*( 1) P 3 0.85 0.83 0.024 5. BD ( 1) P 2 - P 4 / 52. RY*( 2) P 3 0.88 1.02 0.027 5. BD ( 1) P 2 - P 4 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 5. BD ( 1) P 2 - P 4 / 73. BD*( 1) P 1 - P 4 0.61 0.46 0.015 5. BD ( 1) P 2 - P 4 / 74. BD*( 1) P 2 - P 3 0.61 0.46 0.015 5. BD ( 1) P 2 - P 4 / 76. BD*( 1) P 3 - P 4 0.60 0.46 0.015 6. BD ( 1) P 3 - P 4 / 31. RY*( 1) P 1 0.85 0.83 0.024 6. BD ( 1) P 3 - P 4 / 32. RY*( 2) P 1 0.89 1.02 0.027 6. BD ( 1) P 3 - P 4 / 41. RY*( 1) P 2 0.85 0.83 0.024 6. BD ( 1) P 3 - P 4 / 42. RY*( 2) P 2 0.87 1.02 0.027 6. BD ( 1) P 3 - P 4 / 72. BD*( 1) P 1 - P 3 0.60 0.47 0.015 6. BD ( 1) P 3 - P 4 / 73. BD*( 1) P 1 - P 4 0.60 0.47 0.015 6. BD ( 1) P 3 - P 4 / 74. BD*( 1) P 2 - P 3 0.60 0.46 0.015 6. BD ( 1) P 3 - P 4 / 75. BD*( 1) P 2 - P 4 0.60 0.46 0.015 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4) 1. BD ( 1) P 1 - P 2 1.98484 -0.43287 62(v),52(v),51(v),61(v) 74(g),75(g),73(g),72(g) 2. BD ( 1) P 1 - P 3 1.98482 -0.43274 42(v),61(v),41(v),62(v) 73(g),74(g),76(g),71(g) 3. BD ( 1) P 1 - P 4 1.98482 -0.43267 53(v),43(v),51(v),41(v) 72(g),75(g),76(g),71(g) 4. BD ( 1) P 2 - P 3 1.98481 -0.43259 33(v),63(v),31(v),61(v) 75(g),72(g),71(g),76(g) 5. BD ( 1) P 2 - P 4 1.98481 -0.43261 32(v),52(v),31(v),51(v) 74(g),73(g),71(g),76(g) 6. BD ( 1) P 3 - P 4 1.98484 -0.43291 32(v),42(v),31(v),41(v) 73(g),72(g),74(g),75(g) 7. CR ( 1) P 1 2.00000 -76.62683 8. CR ( 2) P 1 1.99949 -6.88264 9. CR ( 3) P 1 1.99994 -4.73867 10. CR ( 4) P 1 1.99992 -4.73894 11. CR ( 5) P 1 1.99994 -4.73876 12. CR ( 1) P 2 2.00000 -76.62692 13. CR ( 2) P 2 1.99949 -6.88262 14. CR ( 3) P 2 1.99992 -4.73894 15. CR ( 4) P 2 1.99993 -4.73880 16. CR ( 5) P 2 1.99994 -4.73867 17. CR ( 1) P 3 2.00000 -76.62685 18. CR ( 2) P 3 1.99949 -6.88264 19. CR ( 3) P 3 1.99994 -4.73877 20. CR ( 4) P 3 1.99994 -4.73866 21. CR ( 5) P 3 1.99992 -4.73895 22. CR ( 1) P 4 2.00000 -76.62687 23. CR ( 2) P 4 1.99949 -6.88264 24. CR ( 3) P 4 1.99993 -4.73881 25. CR ( 4) P 4 1.99993 -4.73878 26. CR ( 5) P 4 1.99993 -4.73880 27. LP ( 1) P 1 1.99445 -0.58800 28. LP ( 1) P 2 1.99445 -0.58803 29. LP ( 1) P 3 1.99445 -0.58800 30. LP ( 1) P 4 1.99445 -0.58801 31. RY*( 1) P 1 0.01017 0.39489 32. RY*( 2) P 1 0.00380 0.58794 33. RY*( 3) P 1 0.00380 0.58785 34. RY*( 4) P 1 0.00097 0.52711 35. RY*( 5) P 1 0.00055 0.63854 36. RY*( 6) P 1 0.00055 0.63851 37. RY*( 7) P 1 0.00004 0.69970 38. RY*( 8) P 1 0.00002 0.54864 39. RY*( 9) P 1 0.00002 0.54866 40. RY*( 10) P 1 0.00000 3.35501 41. RY*( 1) P 2 0.01017 0.39484 42. RY*( 2) P 2 0.00379 0.58789 43. RY*( 3) P 2 0.00380 0.58780 44. RY*( 4) P 2 0.00097 0.52707 45. RY*( 5) P 2 0.00055 0.63865 46. RY*( 6) P 2 0.00055 0.63858 47. RY*( 7) P 2 0.00004 0.69974 48. RY*( 8) P 2 0.00002 0.54858 49. RY*( 9) P 2 0.00002 0.54857 50. RY*( 10) P 2 0.00000 3.35503 51. RY*( 1) P 3 0.01017 0.39488 52. RY*( 2) P 3 0.00379 0.58799 53. RY*( 3) P 3 0.00380 0.58778 54. RY*( 4) P 3 0.00097 0.52710 55. RY*( 5) P 3 0.00055 0.63858 56. RY*( 6) P 3 0.00055 0.63851 57. RY*( 7) P 3 0.00004 0.69971 58. RY*( 8) P 3 0.00002 0.54865 59. RY*( 9) P 3 0.00002 0.54863 60. RY*( 10) P 3 0.00000 3.35501 61. RY*( 1) P 4 0.01017 0.39487 62. RY*( 2) P 4 0.00379 0.58792 63. RY*( 3) P 4 0.00380 0.58783 64. RY*( 4) P 4 0.00097 0.52709 65. RY*( 5) P 4 0.00055 0.63859 66. RY*( 6) P 4 0.00055 0.63854 67. RY*( 7) P 4 0.00004 0.69972 68. RY*( 8) P 4 0.00002 0.54861 69. RY*( 9) P 4 0.00002 0.54864 70. RY*( 10) P 4 0.00000 3.35502 71. BD*( 1) P 1 - P 2 0.00606 0.03231 72. BD*( 1) P 1 - P 3 0.00608 0.03221 73. BD*( 1) P 1 - P 4 0.00608 0.03215 74. BD*( 1) P 2 - P 3 0.00609 0.03207 75. BD*( 1) P 2 - P 4 0.00608 0.03209 76. BD*( 1) P 3 - P 4 0.00606 0.03235 ------------------------------- Total Lewis 59.88389 ( 99.8065%) Valence non-Lewis 0.03645 ( 0.0607%) Rydberg non-Lewis 0.07966 ( 0.1328%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-127|FOpt|RB3LYP|6-31G(d,p)|P4|SM6415|17-Mar -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||Title Card Required||0,1|P,-1.1440908733,4.01 13250341,1.3234531006|P,-0.5369382751,1.882236704,1.1994603621|P,-0.84 69169577,3.0569657588,-0.6561326065|P,0.8988565761,3.4789061531,0.6441 936637||Version=EM64W-G09RevD.01|State=1-A|HF=-1365.4418301|RMSD=5.862 e-009|RMSF=5.226e-005|Dipole=-0.0000215,0.0000745,-0.000023|Quadrupole =-0.000131,-0.0014219,0.0015529,0.0006527,-0.0026363,-0.0020713|PG=C01 [X(P4)]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 16:05:55 2016. 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: "H:\1styearlab\SMacer_P4_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-1.1440908733,4.0113250341,1.3234531006 P,0,-0.5369382751,1.882236704,1.1994603621 P,0,-0.8469169577,3.0569657588,-0.6561326065 P,0,0.8988565761,3.4789061531,0.6441936637 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2174 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2176 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2178 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2179 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.2179 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.2173 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -70.5397 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 15 0 -1.144091 4.011325 1.323453 2 15 0 -0.536938 1.882237 1.199460 3 15 0 -0.846917 3.056966 -0.656133 4 15 0 0.898857 3.478906 0.644194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.217437 0.000000 3 P 2.217628 2.217950 0.000000 4 P 2.217769 2.217923 2.217342 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.554679 -0.999760 0.732722 2 15 0 0.983764 0.775330 -0.525041 3 15 0 -0.741666 -0.533053 -1.004963 4 15 0 -0.796776 0.757482 0.797283 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3185313 3.3173171 3.3170327 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 322.1343744886 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.00D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\SMacer_P4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.44183011 A.U. after 1 cycles NFock= 1 Conv=0.90D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 76 NOA= 30 NOB= 30 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5181068. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 9.20D-15 6.67D-09 XBig12= 1.60D+02 6.13D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 9.20D-15 6.67D-09 XBig12= 5.48D+01 2.18D+00. 12 vectors produced by pass 2 Test12= 9.20D-15 6.67D-09 XBig12= 1.97D+00 3.70D-01. 12 vectors produced by pass 3 Test12= 9.20D-15 6.67D-09 XBig12= 2.08D-02 5.80D-02. 12 vectors produced by pass 4 Test12= 9.20D-15 6.67D-09 XBig12= 9.14D-05 3.22D-03. 12 vectors produced by pass 5 Test12= 9.20D-15 6.67D-09 XBig12= 5.53D-07 1.96D-04. 11 vectors produced by pass 6 Test12= 9.20D-15 6.67D-09 XBig12= 1.48D-09 7.93D-06. 3 vectors produced by pass 7 Test12= 9.20D-15 6.67D-09 XBig12= 1.83D-12 4.08D-07. 3 vectors produced by pass 8 Test12= 9.20D-15 6.67D-09 XBig12= 1.83D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 89 with 12 vectors. Isotropic polarizability for W= 0.000000 81.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.10800 -77.10799 -77.10799 -77.10797 -6.58090 Alpha occ. eigenvalues -- -6.58081 -6.58080 -6.58080 -4.74230 -4.74189 Alpha occ. eigenvalues -- -4.74188 -4.74188 -4.74058 -4.74058 -4.74054 Alpha occ. eigenvalues -- -4.74054 -4.74054 -4.74045 -4.74045 -4.74044 Alpha occ. eigenvalues -- -0.81541 -0.54750 -0.54738 -0.54735 -0.35089 Alpha occ. eigenvalues -- -0.30068 -0.30066 -0.30064 -0.27216 -0.27203 Alpha virt. eigenvalues -- -0.03766 -0.03763 -0.03762 -0.02564 -0.02557 Alpha virt. eigenvalues -- -0.02555 0.19717 0.23542 0.26363 0.26368 Alpha virt. eigenvalues -- 0.26369 0.26495 0.26508 0.30722 0.30726 Alpha virt. eigenvalues -- 0.30727 0.38547 0.38549 0.38550 0.43968 Alpha virt. eigenvalues -- 0.43972 0.43978 0.52763 0.52767 0.52768 Alpha virt. eigenvalues -- 0.54642 0.54645 0.71581 0.71587 0.71589 Alpha virt. eigenvalues -- 0.73738 0.73741 0.73754 0.77441 0.81510 Alpha virt. eigenvalues -- 0.81526 1.05643 1.05660 1.05667 1.08514 Alpha virt. eigenvalues -- 1.08529 1.08532 3.25718 3.42186 3.42202 Alpha virt. eigenvalues -- 3.42206 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.10800 -77.10799 -77.10799 -77.10797 -6.58090 1 1 P 1S -0.14540 -0.23590 0.73567 0.61197 -0.13175 2 2S -0.00206 -0.00335 0.01044 0.00868 0.49196 3 2PX 0.00000 0.00001 -0.00004 -0.00002 -0.00162 4 2PY -0.00002 -0.00003 0.00007 0.00004 0.00293 5 2PZ 0.00002 0.00001 -0.00006 -0.00003 -0.00215 6 3S 0.00401 0.00647 -0.02014 -0.01650 0.03895 7 3PX 0.00009 -0.00006 0.00017 -0.00003 -0.00022 8 3PY 0.00012 0.00017 -0.00020 0.00000 0.00038 9 3PZ -0.00010 0.00005 0.00021 -0.00001 -0.00028 10 4S -0.00116 -0.00164 0.00478 0.00238 -0.00613 11 4PX -0.00025 0.00017 -0.00052 -0.00007 0.00051 12 4PY -0.00032 -0.00049 0.00063 0.00024 -0.00078 13 4PZ 0.00026 -0.00012 -0.00063 -0.00015 0.00060 14 5XX -0.00138 -0.00219 0.00684 0.00578 -0.00964 15 5YY -0.00130 -0.00212 0.00685 0.00580 -0.00989 16 5ZZ -0.00133 -0.00225 0.00682 0.00579 -0.00972 17 5XY 0.00005 -0.00005 0.00003 -0.00004 0.00021 18 5XZ -0.00003 -0.00004 -0.00005 0.00003 -0.00015 19 5YZ -0.00006 0.00001 0.00003 -0.00004 0.00029 20 2 P 1S 0.92587 0.11593 -0.06508 0.34292 -0.14506 21 2S 0.01313 0.00164 -0.00092 0.00487 0.54166 22 2PX -0.00009 -0.00001 0.00000 -0.00002 -0.00317 23 2PY -0.00007 -0.00002 0.00001 -0.00001 -0.00249 24 2PZ 0.00005 0.00000 -0.00001 0.00001 0.00169 25 3S -0.02528 -0.00315 0.00176 -0.00915 0.04290 26 3PX 0.00026 -0.00002 0.00009 -0.00009 -0.00047 27 3PY 0.00019 0.00012 -0.00006 -0.00009 -0.00038 28 3PZ -0.00014 0.00008 0.00010 0.00005 0.00025 29 4S 0.00563 0.00059 -0.00030 0.00068 -0.00764 30 4PX -0.00085 0.00003 -0.00023 0.00002 0.00108 31 4PY -0.00062 -0.00036 0.00017 0.00008 0.00090 32 4PZ 0.00045 -0.00022 -0.00030 -0.00003 -0.00059 33 5XX 0.00861 0.00111 -0.00068 0.00330 -0.01079 34 5YY 0.00863 0.00103 -0.00058 0.00329 -0.01066 35 5ZZ 0.00864 0.00111 -0.00058 0.00326 -0.01056 36 5XY -0.00002 -0.00004 -0.00003 0.00006 -0.00028 37 5XZ 0.00002 -0.00007 -0.00002 -0.00003 0.00019 38 5YZ 0.00001 0.00000 -0.00006 -0.00003 0.00015 39 3 P 1S -0.18161 -0.50370 -0.64510 0.53820 -0.13388 40 2S -0.00258 -0.00714 -0.00915 0.00764 0.49990 41 2PX -0.00002 -0.00003 -0.00005 0.00003 0.00221 42 2PY -0.00002 -0.00003 -0.00002 0.00002 0.00159 43 2PZ -0.00001 -0.00005 -0.00006 0.00004 0.00299 44 3S 0.00500 0.01380 0.01762 -0.01449 0.03958 45 3PX 0.00016 0.00005 0.00017 0.00002 0.00029 46 3PY 0.00010 0.00017 0.00000 0.00000 0.00020 47 3PZ 0.00000 0.00020 0.00021 0.00005 0.00041 48 4S -0.00139 -0.00334 -0.00397 0.00192 -0.00637 49 4PX -0.00042 -0.00017 -0.00054 0.00011 -0.00062 50 4PY -0.00028 -0.00050 -0.00005 0.00014 -0.00040 51 4PZ 0.00002 -0.00058 -0.00067 0.00010 -0.00092 52 5XX -0.00162 -0.00471 -0.00600 0.00509 -0.00988 53 5YY -0.00167 -0.00466 -0.00604 0.00508 -0.00979 54 5ZZ -0.00173 -0.00465 -0.00598 0.00513 -0.01002 55 5XY 0.00007 0.00002 -0.00002 0.00001 -0.00016 56 5XZ 0.00002 -0.00001 0.00006 0.00005 -0.00028 57 5YZ 0.00000 0.00007 -0.00003 0.00002 -0.00021 58 4 P 1S -0.28486 0.81835 -0.17577 0.45910 -0.13711 59 2S -0.00404 0.01161 -0.00249 0.00652 0.51196 60 2PX -0.00003 0.00006 -0.00002 0.00002 0.00243 61 2PY 0.00001 -0.00006 0.00002 -0.00002 -0.00231 62 2PZ 0.00003 -0.00006 0.00000 -0.00002 -0.00243 63 3S 0.00783 -0.02236 0.00479 -0.01232 0.04054 64 3PX 0.00017 -0.00014 0.00011 0.00004 0.00033 65 3PY 0.00001 0.00022 -0.00007 -0.00007 -0.00033 66 3PZ -0.00012 0.00020 0.00009 -0.00004 -0.00033 67 4S -0.00205 0.00504 -0.00100 0.00141 -0.00674 68 4PX -0.00048 0.00047 -0.00033 0.00008 -0.00071 69 4PY -0.00004 -0.00069 0.00022 0.00002 0.00079 70 4PZ 0.00034 -0.00063 -0.00021 -0.00008 0.00072 71 5XX -0.00259 0.00765 -0.00161 0.00436 -0.01014 72 5YY -0.00269 0.00760 -0.00161 0.00438 -0.01010 73 5ZZ -0.00263 0.00761 -0.00171 0.00436 -0.01013 74 5XY 0.00001 0.00002 -0.00005 -0.00005 0.00022 75 5XZ -0.00007 0.00000 0.00001 -0.00003 0.00025 76 5YZ -0.00001 -0.00004 -0.00004 0.00004 -0.00023 6 7 8 9 10 O O O O O Eigenvalues -- -6.58081 -6.58080 -6.58080 -4.74230 -4.74189 1 1 P 1S 0.05305 0.07693 -0.22140 -0.00127 0.00047 2 2S -0.19813 -0.28730 0.82689 0.00459 -0.00186 3 2PX 0.00071 0.00092 -0.00261 0.20062 -0.13205 4 2PY -0.00112 -0.00160 0.00476 -0.36145 0.12822 5 2PZ 0.00081 0.00127 -0.00346 0.26466 -0.08735 6 3S -0.01572 -0.02280 0.06563 -0.00364 0.00006 7 3PX -0.00018 0.00030 -0.00098 0.00555 -0.00296 8 3PY -0.00048 -0.00079 0.00149 -0.00998 0.00427 9 3PZ 0.00040 0.00008 -0.00126 0.00731 -0.00307 10 4S 0.00575 0.00859 -0.02504 -0.00034 0.00025 11 4PX 0.00154 -0.00092 0.00335 -0.00186 0.00110 12 4PY 0.00182 0.00315 -0.00451 0.00335 -0.00097 13 4PZ -0.00162 0.00058 0.00423 -0.00246 0.00065 14 5XX 0.00390 0.00534 -0.01530 0.00096 -0.00055 15 5YY 0.00351 0.00498 -0.01528 0.00111 0.00055 16 5ZZ 0.00361 0.00561 -0.01519 0.00101 0.00014 17 5XY -0.00026 0.00021 -0.00020 -0.00013 0.00060 18 5XZ 0.00015 0.00019 0.00025 0.00009 -0.00030 19 5YZ 0.00028 -0.00002 -0.00023 -0.00018 -0.00099 20 2 P 1S -0.22920 -0.03392 0.01960 -0.00130 -0.00203 21 2S 0.85602 0.12669 -0.07319 0.00471 0.00800 22 2PX -0.00481 -0.00073 0.00046 0.36514 0.60416 23 2PY -0.00381 -0.00050 0.00029 0.28700 0.48630 24 2PZ 0.00257 0.00043 -0.00017 -0.19434 -0.32103 25 3S 0.06795 0.01006 -0.00581 -0.00364 -0.00010 26 3PX -0.00170 -0.00016 -0.00013 0.01011 0.01873 27 3PY -0.00124 -0.00050 0.00028 0.00795 0.01483 28 3PZ 0.00090 -0.00014 -0.00036 -0.00538 -0.00996 29 4S -0.02629 -0.00399 0.00232 -0.00036 -0.00111 30 4PX 0.00555 0.00028 0.00112 -0.00337 -0.00464 31 4PY 0.00384 0.00239 -0.00130 -0.00265 -0.00375 32 4PZ -0.00294 0.00116 0.00186 0.00179 0.00246 33 5XX -0.01560 -0.00242 0.00166 0.00109 -0.00094 34 5YY -0.01583 -0.00206 0.00115 0.00102 -0.00010 35 5ZZ -0.01586 -0.00249 0.00122 0.00096 0.00027 36 5XY 0.00026 0.00026 0.00007 0.00016 -0.00138 37 5XZ -0.00023 0.00029 0.00011 -0.00011 0.00110 38 5YZ -0.00012 -0.00003 0.00033 -0.00008 0.00069 39 3 P 1S 0.07332 0.16660 0.15510 -0.00128 0.00060 40 2S -0.27382 -0.62221 -0.57928 0.00461 -0.00237 41 2PX -0.00111 -0.00268 -0.00244 -0.26980 0.09856 42 2PY -0.00081 -0.00186 -0.00183 -0.19369 0.07881 43 2PZ -0.00163 -0.00358 -0.00332 -0.36434 0.22120 44 3S -0.02173 -0.04939 -0.04598 -0.00364 0.00007 45 3PX -0.00066 -0.00068 -0.00094 -0.00745 0.00382 46 3PY -0.00040 -0.00087 -0.00031 -0.00535 0.00282 47 3PZ -0.00024 -0.00124 -0.00123 -0.01008 0.00601 48 4S 0.00805 0.01877 0.01771 -0.00034 0.00033 49 4PX 0.00280 0.00166 0.00325 0.00250 -0.00070 50 4PY 0.00161 0.00335 0.00025 0.00180 -0.00058 51 4PZ 0.00008 0.00405 0.00415 0.00338 -0.00176 52 5XX 0.00481 0.01166 0.01064 0.00102 0.00073 53 5YY 0.00503 0.01144 0.01090 0.00096 0.00008 54 5ZZ 0.00537 0.01136 0.01049 0.00110 -0.00061 55 5XY -0.00031 -0.00012 0.00005 0.00010 0.00105 56 5XZ -0.00010 -0.00001 -0.00036 0.00017 0.00044 57 5YZ 0.00001 -0.00037 0.00010 0.00013 0.00010 58 4 P 1S 0.11993 -0.20070 0.04057 -0.00128 0.00100 59 2S -0.44791 0.74959 -0.15153 0.00464 -0.00392 60 2PX -0.00200 0.00345 -0.00065 -0.29171 0.21171 61 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0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 P 1S -0.00005 0.00000 0.00000 0.00000 0.00000 59 2S 0.00158 0.00000 0.00000 -0.00002 0.00000 60 2PX 0.00004 0.00000 0.00000 0.00000 0.00000 61 2PY -0.00024 0.00000 0.00001 -0.00006 0.00000 62 2PZ -0.00083 0.00000 -0.00003 -0.00003 0.00000 63 3S -0.00739 -0.00021 0.00012 0.00100 0.00002 64 3PX -0.00094 0.00000 0.00002 0.00001 0.00069 65 3PY 0.00654 -0.00043 -0.00086 0.00574 -0.00003 66 3PZ 0.01620 -0.00117 0.00303 0.00200 0.00000 67 4S -0.01198 -0.00160 0.00075 -0.00012 0.00002 68 4PX -0.00064 -0.00005 0.00004 0.00001 0.00035 69 4PY -0.00010 -0.00140 -0.00067 0.00352 0.00000 70 4PZ 0.00331 -0.00381 0.00338 0.00208 0.00002 71 5XX -0.00324 0.00000 0.00000 -0.00003 0.00000 72 5YY 0.00252 -0.00002 -0.00006 0.00051 0.00000 73 5ZZ 0.00193 -0.00001 0.00033 -0.00010 -0.00001 74 5XY -0.00003 0.00000 0.00000 0.00001 0.00006 75 5XZ 0.00001 0.00000 0.00001 0.00000 0.00009 76 5YZ 0.00088 -0.00002 -0.00005 0.00055 0.00000 56 57 58 59 60 56 5XZ 0.00717 57 5YZ 0.00000 0.00740 58 4 P 1S 0.00000 0.00000 2.14657 59 2S 0.00000 -0.00005 -0.15068 2.33767 60 2PX -0.00001 0.00000 0.00000 0.00000 2.03932 61 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 62 2PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 63 3S 0.00003 0.00176 0.00006 -0.10185 0.00000 64 3PX 0.00128 -0.00003 0.00000 0.00000 -0.03911 65 3PY 0.00002 0.00106 0.00000 0.00000 0.00000 66 3PZ -0.00005 0.00494 0.00000 0.00000 0.00000 67 4S 0.00006 0.00038 0.00289 -0.09102 0.00000 68 4PX 0.00049 -0.00002 0.00000 0.00000 -0.00688 69 4PY 0.00003 0.00000 0.00000 0.00000 0.00000 70 4PZ 0.00000 0.00082 0.00000 0.00000 0.00000 71 5XX 0.00000 -0.00001 0.00007 -0.00551 0.00000 72 5YY 0.00000 -0.00009 0.00007 -0.00550 0.00000 73 5ZZ 0.00000 0.00055 0.00007 -0.00551 0.00000 74 5XY 0.00008 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00021 0.00001 0.00000 0.00000 0.00000 76 5YZ -0.00001 0.00047 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PY 2.03936 62 2PZ 0.00000 2.03936 63 3S 0.00000 0.00000 1.05674 64 3PX 0.00000 0.00000 0.00000 0.49814 65 3PY -0.03912 0.00000 0.00000 0.00000 0.49786 66 3PZ 0.00000 -0.03913 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.52249 0.00000 0.00000 68 4PX 0.00000 0.00000 0.00000 0.13333 0.00000 69 4PY -0.00689 0.00000 0.00000 0.00000 0.13352 70 4PZ 0.00000 -0.00688 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 -0.00965 0.00000 0.00000 72 5YY 0.00000 0.00000 -0.00987 0.00000 0.00000 73 5ZZ 0.00000 0.00000 -0.00965 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PZ 0.49835 67 4S 0.00000 0.43439 68 4PX 0.00000 0.00000 0.09835 69 4PY 0.00000 0.00000 0.00000 0.09810 70 4PZ 0.13339 0.00000 0.00000 0.00000 0.09841 71 5XX 0.00000 -0.00479 0.00000 0.00000 0.00000 72 5YY 0.00000 -0.00435 0.00000 0.00000 0.00000 73 5ZZ 0.00000 -0.00481 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5XX 0.00790 72 5YY -0.00056 0.00757 73 5ZZ -0.00062 -0.00058 0.00799 74 5XY 0.00000 0.00000 0.00000 0.00680 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00681 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 5YZ 0.00670 Gross orbital populations: 1 1 1 P 1S 1.99861 2 2S 1.99113 3 2PX 1.98873 4 2PY 1.98854 5 2PZ 1.98867 6 3S 1.35226 7 3PX 0.74935 8 3PY 0.76102 9 3PZ 0.75338 10 4S 0.66250 11 4PX 0.24534 12 4PY 0.22475 13 4PZ 0.23863 14 5XX -0.00749 15 5YY 0.00511 16 5ZZ -0.00238 17 5XY 0.02208 18 5XZ 0.01897 19 5YZ 0.02081 20 2 P 1S 1.99861 21 2S 1.99113 22 2PX 1.98855 23 2PY 1.98865 24 2PZ 1.98874 25 3S 1.35232 26 3PX 0.76022 27 3PY 0.75439 28 3PZ 0.74901 29 4S 0.66249 30 4PX 0.22571 31 4PY 0.23667 32 4PZ 0.24652 33 5XX 0.00458 34 5YY -0.00119 35 5ZZ -0.00810 36 5XY 0.02078 37 5XZ 0.02186 38 5YZ 0.01910 39 3 P 1S 1.99861 40 2S 1.99113 41 2PX 1.98866 42 2PY 1.98873 43 2PZ 1.98854 44 3S 1.35227 45 3PX 0.75334 46 3PY 0.74913 47 3PZ 0.76125 48 4S 0.66250 49 4PX 0.23816 50 4PY 0.24618 51 4PZ 0.22441 52 5XX -0.00228 53 5YY -0.00794 54 5ZZ 0.00529 55 5XY 0.01908 56 5XZ 0.02099 57 5YZ 0.02193 58 4 P 1S 1.99861 59 2S 1.99113 60 2PX 1.98864 61 2PY 1.98866 62 2PZ 1.98864 63 3S 1.35229 64 3PX 0.75474 65 3PY 0.75393 66 3PZ 0.75503 67 4S 0.66250 68 4PX 0.23563 69 4PY 0.23752 70 4PZ 0.23563 71 5XX -0.00067 72 5YY -0.00172 73 5ZZ -0.00049 74 5XY 0.02009 75 5XZ 0.02007 76 5YZ 0.01978 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.692288 0.102500 0.102576 0.102627 2 P 0.102500 14.692147 0.102690 0.102678 3 P 0.102576 0.102690 14.692262 0.102467 4 P 0.102627 0.102678 0.102467 14.692227 Mulliken charges: 1 1 P 0.000009 2 P -0.000014 3 P 0.000005 4 P 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000009 2 P -0.000014 3 P 0.000005 4 P 0.000000 APT charges: 1 1 P -0.000004 2 P 0.000012 3 P -0.000003 4 P -0.000004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P -0.000004 2 P 0.000012 3 P -0.000003 4 P -0.000004 Electronic spatial extent (au): = 510.3914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6565 YY= -51.6641 ZZ= -51.6659 XY= -0.0003 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0057 YY= -0.0020 ZZ= -0.0037 XY= -0.0003 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2637 YYY= 0.3144 ZZZ= 0.3289 XYY= -0.6033 XXY= -0.7948 XXZ= 0.4153 XZZ= 0.8666 YZZ= 0.4799 YYZ= -0.7440 XYZ= 2.1273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.5463 YYYY= -266.4467 ZZZZ= -266.4190 XXXY= 0.1156 XXXZ= -0.1058 YYYX= -0.0968 YYYZ= -0.1410 ZZZX= 0.1268 ZZZY= 0.1255 XXYY= -88.5911 XXZZ= -88.5932 YYZZ= -88.5848 XXYZ= 0.0158 YYXZ= -0.0184 ZZXY= -0.0212 N-N= 3.221343744886D+02 E-N=-3.890999587028D+03 KE= 1.360980157038D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.107996 106.044332 2 O -77.107989 106.044283 3 O -77.107985 106.044271 4 O -77.107966 106.047266 5 O -6.580899 15.681102 6 O -6.580807 15.678306 7 O -6.580803 15.678302 8 O -6.580801 15.678299 9 O -4.742304 14.707974 10 O -4.741885 14.702819 11 O -4.741880 14.702834 12 O -4.741877 14.702823 13 O -4.740580 14.716624 14 O -4.740578 14.716624 15 O -4.740544 14.714494 16 O -4.740541 14.714500 17 O -4.740540 14.714492 18 O -4.740448 14.709015 19 O -4.740447 14.709016 20 O -4.740444 14.709013 21 O -0.815408 1.667818 22 O -0.547495 1.972683 23 O -0.547379 1.972579 24 O -0.547352 1.972556 25 O -0.350887 1.582385 26 O -0.300684 1.634959 27 O -0.300664 1.634900 28 O -0.300643 1.635021 29 O -0.272158 1.500480 30 O -0.272028 1.500310 31 V -0.037661 1.602888 32 V -0.037632 1.602827 33 V -0.037617 1.602806 34 V -0.025643 1.431490 35 V -0.025569 1.431278 36 V -0.025552 1.431227 37 V 0.197170 1.008936 38 V 0.235416 1.791010 39 V 0.263629 1.506289 40 V 0.263681 1.506509 41 V 0.263693 1.506567 42 V 0.264950 1.469223 43 V 0.265082 1.469925 44 V 0.307221 2.478268 45 V 0.307264 2.478542 46 V 0.307274 2.478606 47 V 0.385470 2.089026 48 V 0.385488 2.089160 49 V 0.385499 2.089215 50 V 0.439681 1.658379 51 V 0.439721 1.658514 52 V 0.439782 1.658436 53 V 0.527631 2.025978 54 V 0.527672 2.026644 55 V 0.527681 2.026792 56 V 0.546416 2.001229 57 V 0.546455 2.001496 58 V 0.715807 2.140030 59 V 0.715874 2.139774 60 V 0.715890 2.139717 61 V 0.737378 2.032684 62 V 0.737409 2.032724 63 V 0.737544 2.032892 64 V 0.774407 2.509091 65 V 0.815104 2.112066 66 V 0.815265 2.112251 67 V 1.056429 2.506064 68 V 1.056604 2.506428 69 V 1.056666 2.506562 70 V 1.085143 2.574672 71 V 1.085289 2.575189 72 V 1.085323 2.575315 73 V 3.257181 10.945604 74 V 3.421858 11.010296 75 V 3.422018 11.010380 76 V 3.422056 11.010398 Total kinetic energy from orbitals= 1.360980157038D+03 Exact polarizability: 81.125 0.001 81.097 -0.001 0.000 81.090 Approx polarizability: 183.172 0.003 183.031 -0.003 0.000 182.998 ******************************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: Title Card Required Storage needed: 17752 in NPA, 23367 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.62682 2 P 1 S Cor( 2S) 1.99949 -6.88281 3 P 1 S Val( 3S) 1.78747 -0.64037 4 P 1 S Ryd( 4S) 0.00692 0.57879 5 P 1 S Ryd( 5S) 0.00002 3.37539 6 P 1 px Cor( 2p) 1.99994 -4.73869 7 P 1 px Val( 3p) 1.04552 -0.18617 8 P 1 px Ryd( 4p) 0.00133 0.32697 9 P 1 py Cor( 2p) 1.99992 -4.73897 10 P 1 py Val( 3p) 1.06232 -0.19606 11 P 1 py Ryd( 4p) 0.00191 0.31626 12 P 1 pz Cor( 2p) 1.99994 -4.73878 13 P 1 pz Val( 3p) 1.05138 -0.18946 14 P 1 pz Ryd( 4p) 0.00152 0.32342 15 P 1 dxy Ryd( 3d) 0.00987 0.74627 16 P 1 dxz Ryd( 3d) 0.00790 0.73546 17 P 1 dyz Ryd( 3d) 0.01042 0.73027 18 P 1 dx2y2 Ryd( 3d) 0.00727 0.70565 19 P 1 dz2 Ryd( 3d) 0.00683 0.71186 20 P 2 S Cor( 1S) 2.00000 -76.62692 21 P 2 S Cor( 2S) 1.99949 -6.88279 22 P 2 S Val( 3S) 1.78756 -0.64036 23 P 2 S Ryd( 4S) 0.00692 0.57875 24 P 2 S Ryd( 5S) 0.00002 3.37538 25 P 2 px Cor( 2p) 1.99992 -4.73897 26 P 2 px Val( 3p) 1.06118 -0.19559 27 P 2 px Ryd( 4p) 0.00188 0.31676 28 P 2 py Cor( 2p) 1.99993 -4.73881 29 P 2 py Val( 3p) 1.05282 -0.19037 30 P 2 py Ryd( 4p) 0.00158 0.32243 31 P 2 pz Cor( 2p) 1.99994 -4.73868 32 P 2 pz Val( 3p) 1.04519 -0.18574 33 P 2 pz Ryd( 4p) 0.00131 0.32747 34 P 2 dxy Ryd( 3d) 0.01061 0.72961 35 P 2 dxz Ryd( 3d) 0.00959 0.74631 36 P 2 dyz Ryd( 3d) 0.00796 0.73543 37 P 2 dx2y2 Ryd( 3d) 0.00866 0.73036 38 P 2 dz2 Ryd( 3d) 0.00546 0.68770 39 P 3 S Cor( 1S) 2.00000 -76.62684 40 P 3 S Cor( 2S) 1.99949 -6.88281 41 P 3 S Val( 3S) 1.78749 -0.64037 42 P 3 S Ryd( 4S) 0.00692 0.57878 43 P 3 S Ryd( 5S) 0.00002 3.37539 44 P 3 px Cor( 2p) 1.99993 -4.73879 45 P 3 px Val( 3p) 1.05129 -0.18964 46 P 3 px Ryd( 4p) 0.00154 0.32322 47 P 3 py Cor( 2p) 1.99994 -4.73867 48 P 3 py Val( 3p) 1.04529 -0.18585 49 P 3 py Ryd( 4p) 0.00131 0.32733 50 P 3 pz Cor( 2p) 1.99992 -4.73897 51 P 3 pz Val( 3p) 1.06263 -0.19621 52 P 3 pz Ryd( 4p) 0.00192 0.31609 53 P 3 dxy Ryd( 3d) 0.00791 0.73673 54 P 3 dxz Ryd( 3d) 0.01058 0.73125 55 P 3 dyz Ryd( 3d) 0.00972 0.74521 56 P 3 dx2y2 Ryd( 3d) 0.00522 0.69055 57 P 3 dz2 Ryd( 3d) 0.00886 0.72576 58 P 4 S Cor( 1S) 2.00000 -76.62686 59 P 4 S Cor( 2S) 1.99949 -6.88280 60 P 4 S Val( 3S) 1.78751 -0.64037 61 P 4 S Ryd( 4S) 0.00692 0.57877 62 P 4 S Ryd( 5S) 0.00002 3.37539 63 P 4 px Cor( 2p) 1.99993 -4.73882 64 P 4 px Val( 3p) 1.05330 -0.19085 65 P 4 px Ryd( 4p) 0.00161 0.32191 66 P 4 py Cor( 2p) 1.99993 -4.73880 67 P 4 py Val( 3p) 1.05218 -0.18999 68 P 4 py Ryd( 4p) 0.00156 0.32285 69 P 4 pz Cor( 2p) 1.99993 -4.73882 70 P 4 pz Val( 3p) 1.05372 -0.19087 71 P 4 pz Ryd( 4p) 0.00161 0.32189 72 P 4 dxy Ryd( 3d) 0.00931 0.73417 73 P 4 dxz Ryd( 3d) 0.00948 0.73218 74 P 4 dyz Ryd( 3d) 0.00918 0.73150 75 P 4 dx2y2 Ryd( 3d) 0.00702 0.71365 76 P 4 dz2 Ryd( 3d) 0.00731 0.71798 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00001 9.99929 4.94668 0.05401 14.99999 P 2 -0.00002 9.99929 4.94675 0.05399 15.00002 P 3 0.00001 9.99929 4.94669 0.05401 14.99999 P 4 0.00000 9.99929 4.94671 0.05400 15.00000 ======================================================================= * Total * 0.00000 39.99715 19.78684 0.21601 60.00000 Natural Population -------------------------------------------------------- Core 39.99715 ( 99.9929% of 40) Valence 19.78684 ( 98.9342% of 20) Natural Minimal Basis 59.78399 ( 99.6400% of 60) Natural Rydberg Basis 0.21601 ( 0.3600% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 2 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 3 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 4 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) 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 59.88389 0.11611 20 6 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99715 ( 99.993% of 40) Valence Lewis 19.88674 ( 99.434% of 20) ================== ============================ Total Lewis 59.88389 ( 99.806% of 60) ----------------------------------------------------- Valence non-Lewis 0.03645 ( 0.061% of 60) Rydberg non-Lewis 0.07966 ( 0.133% of 60) ================== ============================ Total non-Lewis 0.11611 ( 0.194% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98484) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 6.34%)p14.63( 92.74%)d 0.15( 0.92%) 0.0000 0.0003 0.2501 -0.0293 0.0018 0.0000 0.5300 0.0148 0.0001 0.6612 -0.0062 -0.0001 -0.4572 0.0049 0.0230 -0.0165 -0.0748 -0.0530 0.0004 ( 50.00%) 0.7071* P 2 s( 6.34%)p14.63( 92.74%)d 0.15( 0.92%) 0.0000 0.0003 0.2501 -0.0293 0.0018 -0.0001 0.1852 0.0167 -0.0001 -0.7656 0.0016 0.0001 0.5538 -0.0006 0.0290 -0.0207 -0.0733 -0.0506 -0.0007 2. (1.98482) BD ( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0292 -0.0018 0.0001 0.5643 -0.0009 -0.0001 0.1691 0.0167 0.0001 0.7617 -0.0011 0.0229 -0.0739 0.0307 -0.0257 -0.0402 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0292 -0.0018 -0.0001 -0.4774 0.0047 0.0000 0.5442 0.0146 -0.0001 -0.6349 0.0066 0.0185 -0.0754 0.0249 -0.0279 -0.0420 3. (1.98482) BD ( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.5993 0.0005 0.0001 0.6497 -0.0064 -0.0001 0.3820 0.0154 -0.0788 0.0003 0.0015 -0.0218 -0.0501 ( 50.00%) 0.7071* P 4 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.4867 -0.0054 -0.0001 -0.7625 0.0014 -0.0001 0.3301 0.0157 -0.0790 -0.0045 0.0076 -0.0201 -0.0497 4. (1.98481) BD ( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2498 -0.0292 0.0018 -0.0001 -0.6369 0.0063 -0.0001 -0.4693 0.0054 0.0000 -0.5490 -0.0145 0.0756 0.0254 0.0195 0.0211 -0.0448 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2498 -0.0292 0.0018 0.0001 0.7495 -0.0013 0.0001 0.5821 -0.0005 0.0001 -0.1633 -0.0166 0.0739 0.0312 0.0238 0.0209 -0.0420 5. (1.98481) BD ( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2498 -0.0292 0.0018 -0.0001 -0.6719 0.0058 -0.0001 0.3495 0.0157 0.0001 0.5947 -0.0002 0.0035 -0.0779 -0.0040 0.0555 0.0038 ( 50.00%) 0.7071* P 4 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2498 -0.0292 0.0018 0.0001 0.7588 -0.0020 -0.0001 0.3639 0.0156 -0.0001 -0.4680 0.0057 -0.0027 -0.0785 0.0006 0.0548 0.0053 6. (1.98484) BD ( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2501 0.0293 -0.0018 -0.0001 0.3797 0.0156 -0.0001 -0.5709 0.0005 -0.0001 -0.6760 0.0061 -0.0007 0.0009 -0.0772 0.0299 -0.0485 ( 50.00%) 0.7071* P 4 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2501 0.0293 -0.0018 -0.0001 0.3354 0.0158 0.0001 0.4664 -0.0051 0.0001 0.7727 -0.0018 0.0039 0.0071 -0.0775 0.0304 -0.0470 7. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99949) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99994) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99992) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99949) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99992) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99993) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99994) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) P 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99949) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99994) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99994) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99992) CR ( 5) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 1) P 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99949) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99993) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99993) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99445) LP ( 1) P 1 s( 81.21%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 0.0001 0.1767 -0.0057 -0.0001 -0.3187 0.0103 0.0001 0.2336 -0.0075 0.0098 -0.0072 0.0130 0.0061 0.0012 28. (1.99445) LP ( 1) P 2 s( 81.22%)p 0.23( 18.74%)d 0.00( 0.04%) 0.0000 -0.0001 0.9012 0.0124 -0.0006 0.0001 0.3133 -0.0101 0.0001 0.2471 -0.0080 0.0000 -0.1674 0.0054 -0.0135 0.0092 0.0072 -0.0032 0.0052 29. (1.99445) LP ( 1) P 3 s( 81.21%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 -0.0001 -0.2362 0.0076 0.0000 -0.1699 0.0055 -0.0001 -0.3204 0.0103 -0.0070 -0.0132 -0.0095 -0.0024 -0.0061 30. (1.99445) LP ( 1) P 4 s( 81.22%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 -0.0001 -0.2538 0.0082 0.0001 0.2414 -0.0078 0.0001 0.2542 -0.0082 0.0107 0.0113 -0.0107 -0.0005 -0.0003 31. (0.01017) RY*( 1) P 1 s( 31.46%)p 0.46( 14.36%)d 1.72( 54.18%) 0.0000 0.0000 0.0225 0.5603 0.0131 0.0000 -0.0339 0.1512 0.0000 0.0611 -0.2722 0.0000 -0.0448 0.1994 0.3834 -0.2809 0.5065 0.2392 0.0465 32. (0.00380) RY*( 2) P 1 s( 0.00%)p 1.00( 20.33%)d 3.92( 79.67%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0170 0.3432 0.0000 -0.0134 0.2704 0.0000 -0.0054 0.1091 0.1262 0.2233 0.3733 -0.7572 0.1348 33. (0.00380) RY*( 3) P 1 s( 0.00%)p 1.00( 20.35%)d 3.91( 79.65%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0112 0.2262 0.0000 0.0070 -0.1407 0.0000 0.0180 -0.3634 -0.2845 -0.4033 -0.0489 -0.0589 0.7396 34. (0.00097) RY*( 4) P 1 s( 50.81%)p 0.89( 44.99%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7034 0.1154 0.0000 -0.0146 -0.2735 0.0000 0.0264 0.4930 0.0000 -0.0193 -0.3615 -0.1070 0.0785 -0.1410 -0.0662 -0.0133 35. (0.00055) RY*( 5) P 1 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0337 0.1545 0.0000 -0.0598 0.2747 0.0000 -0.0561 0.2577 -0.1894 -0.7639 -0.1540 -0.1933 -0.3820 36. (0.00055) RY*( 6) P 1 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0736 -0.3380 0.0000 0.0048 -0.0222 0.0000 -0.0492 0.2259 -0.7179 0.0535 0.5536 0.0401 0.0052 37. (0.00004) RY*( 7) P 1 s( 18.10%)p 2.27( 41.10%)d 2.25( 40.80%) 38. (0.00002) RY*( 8) P 1 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 39. (0.00002) RY*( 9) P 1 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 40. (0.00000) RY*(10) P 1 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 41. (0.01017) RY*( 1) P 2 s( 31.48%)p 0.46( 14.36%)d 1.72( 54.16%) 0.0000 0.0000 0.0225 0.5605 0.0131 0.0000 -0.0601 0.2680 0.0000 -0.0474 0.2110 0.0000 0.0321 -0.1428 -0.5271 0.3570 0.2813 -0.1266 0.2029 42. (0.00379) RY*( 2) P 2 s( 0.00%)p 1.00( 20.34%)d 3.92( 79.66%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0132 0.2668 0.0000 0.0179 -0.3614 0.0000 0.0017 -0.0336 0.1779 -0.3325 0.4659 -0.6612 -0.0123 43. (0.00380) RY*( 3) P 2 s( 0.00%)p 1.00( 20.36%)d 3.91( 79.64%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0079 0.1587 0.0000 -0.0039 0.0792 0.0000 -0.0205 0.4144 0.3064 0.0097 -0.0213 0.0467 0.8365 44. (0.00097) RY*( 4) P 2 s( 50.79%)p 0.89( 44.99%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7033 0.1154 0.0000 -0.0259 -0.4849 0.0000 -0.0204 -0.3826 0.0000 0.0139 0.2591 0.1468 -0.0993 -0.0786 0.0357 -0.0570 45. (0.00055) RY*( 5) P 2 s( 0.00%)p 1.00( 17.32%)d 4.77( 82.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 -0.0630 0.0000 0.0365 -0.1673 0.0000 0.0796 -0.3653 0.5635 0.6724 0.2310 0.0617 -0.0008 46. (0.00055) RY*( 6) P 2 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0596 -0.2734 0.0000 -0.0630 0.2891 0.0000 0.0186 -0.0855 0.0658 -0.3421 0.7203 0.4296 0.0419 47. (0.00004) RY*( 7) P 2 s( 18.09%)p 2.27( 41.09%)d 2.26( 40.82%) 48. (0.00002) RY*( 8) P 2 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 49. (0.00002) RY*( 9) P 2 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 50. (0.00000) RY*(10) P 2 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 51. (0.01017) RY*( 1) P 3 s( 31.46%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5603 0.0131 0.0000 0.0453 -0.2021 0.0000 0.0326 -0.1451 0.0000 0.0614 -0.2735 -0.2734 -0.5152 -0.3703 -0.0918 -0.2367 52. (0.00379) RY*( 2) P 3 s( 0.00%)p 1.00( 20.32%)d 3.92( 79.68%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0142 -0.2861 0.0000 -0.0172 0.3466 0.0000 -0.0014 0.0273 0.2341 0.1437 -0.1789 -0.8300 0.0198 53. (0.00380) RY*( 3) P 3 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0122 -0.2459 0.0000 0.0113 -0.2270 0.0000 -0.0150 0.3019 0.3863 -0.3229 -0.2922 0.1317 0.6634 54. (0.00097) RY*( 4) P 3 s( 50.80%)p 0.89( 44.99%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7034 0.1154 0.0000 0.0195 0.3655 0.0000 0.0141 0.2628 0.0000 0.0265 0.4959 0.0758 0.1438 0.1033 0.0260 0.0656 55. (0.00055) RY*( 5) P 3 s( 0.00%)p 1.00( 17.34%)d 4.77( 82.66%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0366 0.1684 0.0000 -0.0568 0.2611 0.0000 0.0572 -0.2627 0.7619 -0.3042 0.0320 0.1900 -0.3411 56. (0.00055) RY*( 6) P 3 s( 0.00%)p 1.00( 17.37%)d 4.76( 82.63%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0646 -0.2966 0.0000 -0.0584 0.2684 0.0000 -0.0167 0.0767 -0.1533 -0.4942 0.7330 -0.0645 0.1309 57. (0.00004) RY*( 7) P 3 s( 18.10%)p 2.27( 41.10%)d 2.25( 40.81%) 58. (0.00002) RY*( 8) P 3 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 59. (0.00002) RY*( 9) P 3 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 60. (0.00000) RY*(10) P 3 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 61. (0.01017) RY*( 1) P 4 s( 31.47%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5604 0.0131 0.0000 0.0487 -0.2171 0.0000 -0.0463 0.2062 0.0000 -0.0487 0.2170 0.4171 0.4392 -0.4174 -0.0210 -0.0125 62. (0.00379) RY*( 2) P 4 s( 0.00%)p 1.00( 20.34%)d 3.92( 79.66%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0178 -0.3582 0.0000 0.0119 -0.2403 0.0000 0.0064 -0.1297 0.2629 -0.3939 -0.1114 -0.7446 -0.0741 63. (0.00380) RY*( 3) P 4 s( 0.00%)p 1.00( 20.36%)d 3.91( 79.64%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0034 -0.0684 0.0000 -0.0142 0.2868 0.0000 0.0169 -0.3408 -0.3008 -0.0918 -0.4151 -0.0677 0.7216 64. (0.00097) RY*( 4) P 4 s( 50.80%)p 0.89( 44.99%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7033 0.1154 0.0000 0.0210 0.3927 0.0000 -0.0200 -0.3738 0.0000 -0.0211 -0.3933 -0.1165 -0.1220 0.1165 0.0063 0.0033 65. (0.00055) RY*( 5) P 4 s( 0.00%)p 1.00( 17.34%)d 4.77( 82.66%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0429 0.1969 0.0000 -0.0729 0.3347 0.0000 0.0264 -0.1214 0.5097 -0.6289 -0.1673 0.3643 -0.1031 66. (0.00055) RY*( 6) P 4 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0576 0.2644 0.0000 0.0096 -0.0442 0.0000 -0.0667 0.3064 -0.4582 -0.1893 -0.6400 -0.0939 -0.4027 67. (0.00004) RY*( 7) P 4 s( 18.09%)p 2.27( 41.10%)d 2.26( 40.81%) 68. (0.00002) RY*( 8) P 4 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 69. (0.00002) RY*( 9) P 4 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 70. (0.00000) RY*(10) P 4 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 71. (0.00606) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 6.34%)p14.63( 92.74%)d 0.15( 0.92%) 0.0000 0.0003 0.2501 -0.0293 0.0018 0.0000 0.5300 0.0148 0.0001 0.6612 -0.0062 -0.0001 -0.4572 0.0049 0.0230 -0.0165 -0.0748 -0.0530 0.0004 ( 50.00%) -0.7071* P 2 s( 6.34%)p14.63( 92.74%)d 0.15( 0.92%) 0.0000 0.0003 0.2501 -0.0293 0.0018 -0.0001 0.1852 0.0167 -0.0001 -0.7656 0.0016 0.0001 0.5538 -0.0006 0.0290 -0.0207 -0.0733 -0.0506 -0.0007 72. (0.00608) BD*( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0292 -0.0018 0.0001 0.5643 -0.0009 -0.0001 0.1691 0.0167 0.0001 0.7617 -0.0011 0.0229 -0.0739 0.0307 -0.0257 -0.0402 ( 50.00%) -0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0292 -0.0018 -0.0001 -0.4774 0.0047 0.0000 0.5442 0.0146 -0.0001 -0.6349 0.0066 0.0185 -0.0754 0.0249 -0.0279 -0.0420 73. (0.00608) BD*( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.5993 0.0005 0.0001 0.6497 -0.0064 -0.0001 0.3820 0.0154 -0.0788 0.0003 0.0015 -0.0218 -0.0501 ( 50.00%) -0.7071* P 4 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.4867 -0.0054 -0.0001 -0.7625 0.0014 -0.0001 0.3301 0.0157 -0.0790 -0.0045 0.0076 -0.0201 -0.0497 74. (0.00609) BD*( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2498 0.0292 -0.0018 0.0001 0.6369 -0.0063 0.0001 0.4693 -0.0054 0.0000 0.5490 0.0145 -0.0756 -0.0254 -0.0195 -0.0211 0.0448 ( 50.00%) -0.7071* P 3 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2498 0.0292 -0.0018 -0.0001 -0.7495 0.0013 -0.0001 -0.5821 0.0005 -0.0001 0.1633 0.0166 -0.0739 -0.0312 -0.0238 -0.0209 0.0420 75. (0.00608) BD*( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2498 0.0292 -0.0018 0.0001 0.6719 -0.0058 0.0001 -0.3495 -0.0157 -0.0001 -0.5947 0.0002 -0.0035 0.0779 0.0040 -0.0555 -0.0038 ( 50.00%) -0.7071* P 4 s( 6.33%)p14.66( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2498 0.0292 -0.0018 -0.0001 -0.7588 0.0020 0.0001 -0.3639 -0.0156 0.0001 0.4680 -0.0057 0.0027 0.0785 -0.0006 -0.0548 -0.0053 76. (0.00606) BD*( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2501 0.0293 -0.0018 -0.0001 0.3797 0.0156 -0.0001 -0.5709 0.0005 -0.0001 -0.6760 0.0061 -0.0007 0.0009 -0.0772 0.0299 -0.0485 ( 50.00%) -0.7071* P 4 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2501 0.0293 -0.0018 -0.0001 0.3354 0.0158 0.0001 0.4664 -0.0051 0.0001 0.7727 -0.0018 0.0039 0.0071 -0.0775 0.0304 -0.0470 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) P 1 - P 2 124.6 76.4 118.0 50.3 23.2 55.0 284.8 23.2 2. BD ( 1) P 1 - P 3 141.6 160.2 142.0 198.2 23.2 49.3 310.2 23.2 3. BD ( 1) P 1 - P 4 88.3 127.6 65.7 132.9 23.2 69.0 302.3 23.2 4. BD ( 1) P 2 - P 3 102.5 217.2 125.7 216.3 23.3 100.7 37.9 23.3 5. BD ( 1) P 2 - P 4 53.4 180.6 51.9 151.3 23.3 118.6 26.6 23.3 6. BD ( 1) P 3 - P 4 35.6 92.4 46.0 124.7 23.2 143.1 232.7 23.2 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) P 1 - P 2 / 51. RY*( 1) P 3 0.85 0.83 0.024 1. BD ( 1) P 1 - P 2 / 52. RY*( 2) P 3 0.98 1.02 0.028 1. BD ( 1) P 1 - P 2 / 61. RY*( 1) P 4 0.85 0.83 0.024 1. BD ( 1) P 1 - P 2 / 62. RY*( 2) P 4 1.02 1.02 0.029 1. BD ( 1) P 1 - P 2 / 72. BD*( 1) P 1 - P 3 0.60 0.47 0.015 1. BD ( 1) P 1 - P 2 / 73. BD*( 1) P 1 - P 4 0.60 0.47 0.015 1. BD ( 1) P 1 - P 2 / 74. BD*( 1) P 2 - P 3 0.60 0.46 0.015 1. BD ( 1) P 1 - P 2 / 75. BD*( 1) P 2 - P 4 0.60 0.46 0.015 2. BD ( 1) P 1 - P 3 / 41. RY*( 1) P 2 0.85 0.83 0.024 2. BD ( 1) P 1 - P 3 / 42. RY*( 2) P 2 0.98 1.02 0.028 2. BD ( 1) P 1 - P 3 / 61. RY*( 1) P 4 0.85 0.83 0.024 2. BD ( 1) P 1 - P 3 / 62. RY*( 2) P 4 0.82 1.02 0.026 2. BD ( 1) P 1 - P 3 / 71. BD*( 1) P 1 - P 2 0.60 0.47 0.015 2. BD ( 1) P 1 - P 3 / 73. BD*( 1) P 1 - P 4 0.61 0.46 0.015 2. BD ( 1) P 1 - P 3 / 74. BD*( 1) P 2 - P 3 0.61 0.46 0.015 2. BD ( 1) P 1 - P 3 / 76. BD*( 1) P 3 - P 4 0.60 0.47 0.015 3. BD ( 1) P 1 - P 4 / 41. RY*( 1) P 2 0.85 0.83 0.024 3. BD ( 1) P 1 - P 4 / 43. RY*( 3) P 2 1.23 1.02 0.032 3. BD ( 1) P 1 - P 4 / 51. RY*( 1) P 3 0.85 0.83 0.024 3. BD ( 1) P 1 - P 4 / 53. RY*( 3) P 3 1.24 1.02 0.032 3. BD ( 1) P 1 - P 4 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 3. BD ( 1) P 1 - P 4 / 72. BD*( 1) P 1 - P 3 0.61 0.46 0.015 3. BD ( 1) P 1 - P 4 / 75. BD*( 1) P 2 - P 4 0.61 0.46 0.015 3. BD ( 1) P 1 - P 4 / 76. BD*( 1) P 3 - P 4 0.60 0.47 0.015 4. BD ( 1) P 2 - P 3 / 31. RY*( 1) P 1 0.85 0.83 0.024 4. BD ( 1) P 2 - P 3 / 33. RY*( 3) P 1 1.24 1.02 0.032 4. BD ( 1) P 2 - P 3 / 61. RY*( 1) P 4 0.85 0.83 0.024 4. BD ( 1) P 2 - P 3 / 63. RY*( 3) P 4 1.23 1.02 0.032 4. BD ( 1) P 2 - P 3 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 4. BD ( 1) P 2 - P 3 / 72. BD*( 1) P 1 - P 3 0.61 0.46 0.015 4. BD ( 1) P 2 - P 3 / 75. BD*( 1) P 2 - P 4 0.61 0.46 0.015 4. BD ( 1) P 2 - P 3 / 76. BD*( 1) P 3 - P 4 0.60 0.46 0.015 5. BD ( 1) P 2 - P 4 / 31. RY*( 1) P 1 0.85 0.83 0.024 5. BD ( 1) P 2 - P 4 / 32. RY*( 2) P 1 0.96 1.02 0.028 5. BD ( 1) P 2 - P 4 / 51. RY*( 1) P 3 0.85 0.83 0.024 5. BD ( 1) P 2 - P 4 / 52. RY*( 2) P 3 0.88 1.02 0.027 5. BD ( 1) P 2 - P 4 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 5. BD ( 1) P 2 - P 4 / 73. BD*( 1) P 1 - P 4 0.61 0.46 0.015 5. BD ( 1) P 2 - P 4 / 74. BD*( 1) P 2 - P 3 0.61 0.46 0.015 5. BD ( 1) P 2 - P 4 / 76. BD*( 1) P 3 - P 4 0.60 0.46 0.015 6. BD ( 1) P 3 - P 4 / 31. RY*( 1) P 1 0.85 0.83 0.024 6. BD ( 1) P 3 - P 4 / 32. RY*( 2) P 1 0.89 1.02 0.027 6. BD ( 1) P 3 - P 4 / 41. RY*( 1) P 2 0.85 0.83 0.024 6. BD ( 1) P 3 - P 4 / 42. RY*( 2) P 2 0.87 1.02 0.027 6. BD ( 1) P 3 - P 4 / 72. BD*( 1) P 1 - P 3 0.60 0.47 0.015 6. BD ( 1) P 3 - P 4 / 73. BD*( 1) P 1 - P 4 0.60 0.47 0.015 6. BD ( 1) P 3 - P 4 / 74. BD*( 1) P 2 - P 3 0.60 0.46 0.015 6. BD ( 1) P 3 - P 4 / 75. BD*( 1) P 2 - P 4 0.60 0.46 0.015 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4) 1. BD ( 1) P 1 - P 2 1.98484 -0.43287 62(v),52(v),51(v),61(v) 74(g),75(g),73(g),72(g) 2. BD ( 1) P 1 - P 3 1.98482 -0.43274 42(v),61(v),41(v),62(v) 73(g),74(g),76(g),71(g) 3. BD ( 1) P 1 - P 4 1.98482 -0.43267 53(v),43(v),51(v),41(v) 72(g),75(g),76(g),71(g) 4. BD ( 1) P 2 - P 3 1.98481 -0.43259 33(v),63(v),31(v),61(v) 75(g),72(g),71(g),76(g) 5. BD ( 1) P 2 - P 4 1.98481 -0.43261 32(v),52(v),31(v),51(v) 74(g),73(g),71(g),76(g) 6. BD ( 1) P 3 - P 4 1.98484 -0.43291 32(v),42(v),31(v),41(v) 73(g),72(g),74(g),75(g) 7. CR ( 1) P 1 2.00000 -76.62683 8. CR ( 2) P 1 1.99949 -6.88264 9. CR ( 3) P 1 1.99994 -4.73867 10. CR ( 4) P 1 1.99992 -4.73894 11. CR ( 5) P 1 1.99994 -4.73876 12. CR ( 1) P 2 2.00000 -76.62692 13. CR ( 2) P 2 1.99949 -6.88262 14. CR ( 3) P 2 1.99992 -4.73894 15. CR ( 4) P 2 1.99993 -4.73880 16. CR ( 5) P 2 1.99994 -4.73867 17. CR ( 1) P 3 2.00000 -76.62685 18. CR ( 2) P 3 1.99949 -6.88264 19. CR ( 3) P 3 1.99994 -4.73877 20. CR ( 4) P 3 1.99994 -4.73866 21. CR ( 5) P 3 1.99992 -4.73895 22. CR ( 1) P 4 2.00000 -76.62687 23. CR ( 2) P 4 1.99949 -6.88264 24. CR ( 3) P 4 1.99993 -4.73881 25. CR ( 4) P 4 1.99993 -4.73878 26. CR ( 5) P 4 1.99993 -4.73880 27. LP ( 1) P 1 1.99445 -0.58800 28. LP ( 1) P 2 1.99445 -0.58803 29. LP ( 1) P 3 1.99445 -0.58800 30. LP ( 1) P 4 1.99445 -0.58801 31. RY*( 1) P 1 0.01017 0.39489 32. RY*( 2) P 1 0.00380 0.58794 33. RY*( 3) P 1 0.00380 0.58785 34. RY*( 4) P 1 0.00097 0.52711 35. RY*( 5) P 1 0.00055 0.63854 36. RY*( 6) P 1 0.00055 0.63851 37. RY*( 7) P 1 0.00004 0.69970 38. RY*( 8) P 1 0.00002 0.54864 39. RY*( 9) P 1 0.00002 0.54866 40. RY*( 10) P 1 0.00000 3.35501 41. RY*( 1) P 2 0.01017 0.39484 42. RY*( 2) P 2 0.00379 0.58789 43. RY*( 3) P 2 0.00380 0.58780 44. RY*( 4) P 2 0.00097 0.52707 45. RY*( 5) P 2 0.00055 0.63865 46. RY*( 6) P 2 0.00055 0.63858 47. RY*( 7) P 2 0.00004 0.69974 48. RY*( 8) P 2 0.00002 0.54858 49. RY*( 9) P 2 0.00002 0.54857 50. RY*( 10) P 2 0.00000 3.35503 51. RY*( 1) P 3 0.01017 0.39488 52. RY*( 2) P 3 0.00379 0.58799 53. RY*( 3) P 3 0.00380 0.58778 54. RY*( 4) P 3 0.00097 0.52710 55. RY*( 5) P 3 0.00055 0.63858 56. RY*( 6) P 3 0.00055 0.63851 57. RY*( 7) P 3 0.00004 0.69971 58. RY*( 8) P 3 0.00002 0.54865 59. RY*( 9) P 3 0.00002 0.54863 60. RY*( 10) P 3 0.00000 3.35501 61. RY*( 1) P 4 0.01017 0.39487 62. RY*( 2) P 4 0.00379 0.58792 63. RY*( 3) P 4 0.00380 0.58783 64. RY*( 4) P 4 0.00097 0.52709 65. RY*( 5) P 4 0.00055 0.63859 66. RY*( 6) P 4 0.00055 0.63854 67. RY*( 7) P 4 0.00004 0.69972 68. RY*( 8) P 4 0.00002 0.54861 69. RY*( 9) P 4 0.00002 0.54864 70. RY*( 10) P 4 0.00000 3.35502 71. BD*( 1) P 1 - P 2 0.00606 0.03231 72. BD*( 1) P 1 - P 3 0.00608 0.03221 73. BD*( 1) P 1 - P 4 0.00608 0.03215 74. BD*( 1) P 2 - P 3 0.00609 0.03207 75. BD*( 1) P 2 - P 4 0.00608 0.03209 76. BD*( 1) P 3 - P 4 0.00606 0.03235 ------------------------------- Total Lewis 59.88389 ( 99.8065%) Valence non-Lewis 0.03645 ( 0.0607%) Rydberg non-Lewis 0.07966 ( 0.1328%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8415 -0.0026 -0.0022 0.0014 3.7884 5.2902 Low frequencies --- 367.2068 367.4080 463.5852 Diagonal vibrational polarizability: 0.2152062 0.2161466 0.2163363 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 367.2068 367.4080 463.5852 Red. masses -- 30.9738 30.9738 30.9738 Frc consts -- 2.4607 2.4634 3.9220 IR Inten -- 0.0000 0.0000 1.7277 Atom AN X Y Z X Y Z X Y Z 1 15 -0.04 0.28 0.41 0.45 0.19 -0.09 -0.30 0.40 0.02 2 15 -0.01 -0.27 -0.42 0.35 -0.31 0.19 0.38 0.29 0.12 3 15 0.12 0.39 -0.29 -0.40 0.25 0.16 -0.39 -0.30 -0.13 4 15 -0.07 -0.39 0.30 -0.40 -0.13 -0.27 0.31 -0.39 -0.01 4 5 6 A A A Frequencies -- 463.6495 464.0421 606.7305 Red. masses -- 30.9738 30.9738 30.9738 Frc consts -- 3.9230 3.9297 6.7179 IR Inten -- 1.7266 1.7220 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.30 -0.12 0.39 -0.11 -0.39 0.28 -0.20 0.37 -0.27 2 15 -0.41 -0.01 0.29 0.11 0.41 -0.28 -0.36 -0.29 0.19 3 15 -0.28 0.12 -0.38 -0.02 0.28 0.41 0.27 0.20 0.37 4 15 0.40 0.01 -0.30 0.01 -0.30 -0.40 0.29 -0.28 -0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 15 and mass 30.97376 Atom 3 has atomic number 15 and mass 30.97376 Atom 4 has atomic number 15 and mass 30.97376 Molecular mass: 123.89505 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 543.83733 544.03639 544.08303 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15926 0.15921 0.15919 Rotational constants (GHZ): 3.31853 3.31732 3.31703 Zero-point vibrational energy 16344.7 (Joules/Mol) 3.90648 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 528.33 528.62 666.99 667.09 667.65 (Kelvin) 872.95 Zero-point correction= 0.006225 (Hartree/Particle) Thermal correction to Energy= 0.010656 Thermal correction to Enthalpy= 0.011601 Thermal correction to Gibbs Free Energy= -0.022524 Sum of electronic and zero-point Energies= -1365.435605 Sum of electronic and thermal Energies= -1365.431174 Sum of electronic and thermal Enthalpies= -1365.430230 Sum of electronic and thermal Free Energies= -1365.464354 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.687 14.049 71.822 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.357 Rotational 0.889 2.981 26.579 Vibrational 4.909 8.088 4.886 Vibration 1 0.740 1.540 1.091 Vibration 2 0.740 1.539 1.091 Vibration 3 0.821 1.331 0.756 Vibration 4 0.821 1.331 0.756 Vibration 5 0.822 1.330 0.754 Vibration 6 0.965 1.018 0.438 Q Log10(Q) Ln(Q) Total Bot 0.229299D+11 10.360402 23.855708 Total V=0 0.167443D+14 13.223868 30.449082 Vib (Bot) 0.294536D-02 -2.530861 -5.827524 Vib (Bot) 1 0.496737D+00 -0.303873 -0.699694 Vib (Bot) 2 0.496397D+00 -0.304170 -0.700378 Vib (Bot) 3 0.365807D+00 -0.436748 -1.005649 Vib (Bot) 4 0.365737D+00 -0.436831 -1.005841 Vib (Bot) 5 0.365308D+00 -0.437341 -1.007014 Vib (Bot) 6 0.244400D+00 -0.611898 -1.408947 Vib (V=0) 0.215082D+01 0.332605 0.765850 Vib (V=0) 1 0.120480D+01 0.080916 0.186316 Vib (V=0) 2 0.120456D+01 0.080830 0.186118 Vib (V=0) 3 0.111953D+01 0.049035 0.112907 Vib (V=0) 4 0.111949D+01 0.049019 0.112870 Vib (V=0) 5 0.111923D+01 0.048921 0.112644 Vib (V=0) 6 0.105654D+01 0.023884 0.054995 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.542046D+08 7.734036 17.808276 Rotational 0.143624D+06 5.157227 11.874955 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000025090 0.000048714 -0.000017652 2 15 0.000054058 0.000042113 -0.000093898 3 15 -0.000054651 -0.000062063 0.000028573 4 15 -0.000024497 -0.000028765 0.000082977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093898 RMS 0.000052277 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090218 RMS 0.000061132 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 0.13067 R2 -0.00486 0.12990 R3 -0.01152 -0.00490 0.13051 R4 -0.01152 -0.00490 0.00452 0.13044 R5 0.00075 -0.00247 0.00071 0.00070 0.10731 R6 0.00451 -0.00487 -0.01152 -0.01152 0.00075 D1 0.01289 -0.01598 0.01293 0.01292 -0.03561 R6 D1 R6 0.13073 D1 0.01290 0.01963 ITU= 0 Eigenvalues --- 0.10787 0.12010 0.12596 0.12619 0.14091 Eigenvalues --- 0.15814 Angle between quadratic step and forces= 7.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038339 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19035 0.00006 0.00000 0.00035 0.00035 4.19070 R2 4.19071 0.00000 0.00000 -0.00001 -0.00001 4.19070 R3 4.19098 -0.00005 0.00000 -0.00029 -0.00029 4.19069 R4 4.19132 -0.00009 0.00000 -0.00062 -0.00062 4.19070 R5 4.19127 -0.00007 0.00000 -0.00058 -0.00058 4.19069 R6 4.19017 0.00008 0.00000 0.00052 0.00052 4.19069 D1 -1.23115 0.00002 0.00000 0.00019 0.00019 -1.23096 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000505 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-8.897922D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2174 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.2176 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2178 -DE/DX = 0.0 ! ! R4 R(2,3) 2.2179 -DE/DX = -0.0001 ! ! R5 R(2,4) 2.2179 -DE/DX = -0.0001 ! ! R6 R(3,4) 2.2173 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -70.5397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-127|Freq|RB3LYP|6-31G(d,p)|P4|SM6415|17-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||Title Card Required||0,1|P,-1.1440908733,4.0113250341,1.323 4531006|P,-0.5369382751,1.882236704,1.1994603621|P,-0.8469169577,3.056 9657588,-0.6561326065|P,0.8988565761,3.4789061531,0.6441936637||Versio n=EM64W-G09RevD.01|State=1-A|HF=-1365.4418301|RMSD=9.036e-009|RMSF=5.2 28e-005|ZeroPoint=0.0062254|Thermal=0.0106563|Dipole=-0.0000223,0.0000 694,-0.0000236|DipoleDeriv=0.0097141,0.0897492,0.0690413,0.0896466,-0. 0273447,-0.0846426,0.068988,-0.0847013,0.017618,0.0805526,-0.021433,0. 0099902,-0.0212748,-0.119339,0.0941643,0.0099512,0.0943729,0.0388219,0 .056685,-0.0030135,-0.0759548,-0.0029727,0.0824572,-0.0086752,-0.07610 24,-0.0088448,-0.1391524,-0.1469517,-0.0653027,-0.0030767,-0.0653991,0 .0642265,-0.0008466,-0.0028368,-0.0008269,0.0827125|Polar=81.1022432,0 .003909,81.0991426,-0.0124608,-0.0117192,81.1103167|PG=C01 [X(P4)]|NIm ag=0||0.11894271,-0.05884676,0.14335405,-0.04526333,0.05555338,0.11381 107,-0.01394051,0.03664015,-0.00394424,0.07248537,0.02216146,-0.107939 06,0.00267009,0.01392838,0.20361674,0.00075372,-0.01676975,-0.00359129 ,-0.00653745,-0.06174078,0.09979654,-0.00585214,0.00636687,0.02393199, -0.00918921,0.00641251,-0.00852167,0.08825441,0.00018229,-0.02597664,- 0.05121943,0.01397587,-0.03360813,0.06213042,0.00200203,0.07124019,0.0 0615147,-0.03523090,-0.09352773,-0.01444980,0.03938207,-0.08241713,0.0 4992175,0.00581056,0.21660052,-0.09915006,0.01583974,0.02527558,-0.049 35565,-0.04250234,0.01430540,-0.07321307,-0.01616019,-0.04162342,0.221 71877,0.03650301,-0.00943835,-0.00700405,-0.06454440,-0.06206955,0.016 38011,-0.01478140,-0.01165542,-0.00996173,0.04282279,0.08316333,0.0383 5814,-0.00355273,-0.01669205,0.02493148,0.01968861,-0.01378813,-0.0653 3207,-0.01672155,-0.04065566,0.00204245,0.00058567,0.07113585||-0.0000 2509,-0.00004871,0.00001765,-0.00005406,-0.00004211,0.00009390,0.00005 465,0.00006206,-0.00002857,0.00002450,0.00002876,-0.00008298|||@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 16:06:16 2016.