AMBER Archive (2005)

Subject: AMBER: RED II and Gaussian

From: Raviprasad Aduri (rpaduri_at_chem.wayne.edu)
Date: Wed Aug 24 2005 - 21:01:46 CDT


Dear RED users,
I am having trouble in doing a multi-orientation fit using RED-II. I did
the Gaussian calculations using "Gaussian Development Version Revision
D.01+" and when I run the RED perl script, the output looks like this

                      ---------------------------
                      * Welcome to R.E.D. II *
                         RESP ESP charge Derive
                                                                                                                                                             

                       MOLECULE = PSU
                       CHARGE = RESP
                      ---------------------------
                                                                                                                                                             

                        * Selected QM Software *
                                GAUSSIAN
                                                                                                                                                             

                    * Selected optimization output *
                                GAUSSIAN
                                                                                                                                                             

                     Optimization OUTPUT looks nice !
                                                                                                                                                             

                     * 1 Conformation(s) selected *
                                                                                                                                                             

            * Selected three atom based re-orientation(s) *
                            1 2 3
                            2 3 4
                            3 4 5
                            4 5 6
                            5 6 7
                            6 7 8
                            7 8 1
                            2 4 6
                            3 5 7
                            5 4 2
                            1 7 8
                            1 3 8
                                                                                                                                                             

                         * Software checking *
           g03 [ OK ]
           resp [ OK ]
                                                                                                                                                             

   The MEP is/are being computed ... [ FAILED ]
        See the file(s) "JOB2-gau1-(X).log"
                                                                                                                                                             

        Press Enter to exit

What I don't understand is that when it says OUTPUT looks nice in the
validation step, why is it giving an error message during the MEP
calculation part. I am tattaching the ".log" file for your perusal.

Any suggestion will be greatly appreciated
Thanking you in advance
Ravi


 Entering Gaussian System, Link 0=gdv
 Input=PSU.com
 Output=PSU.log
 Initial command:
 /export/home/ak2328/gdvd01+/gdv/l1.exe /tmp/ai2462_run/Gau-18011.inp -scrdir=/tmp/ai2462_run/
 Entering Link 1 = /export/home/ak2328/gdvd01+/gdv/l1.exe PID= 18012.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
                  All Rights Reserved.
  
 This is the private, development version of the
 the Gaussian(R) DV system of programs. 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 Development Version, Revision D.01+,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
 M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
 K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
 V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
 G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
 R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
 H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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,
 P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
 V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
 O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
 J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
 J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
 I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
 C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
 B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
 Gaussian, Inc., Wallingford CT, 2004.
 
 *******************************************
 Gaussian DV: IA32L-GDVRevD.01+ 11-Nov-2004
                 27-Jun-2005
 *******************************************
 %chk=PSU.chk
 %mem=1000mb
 %nproc=1
 Will use up to 1 processors via shared memory.
 Default route: Use=L123
 ------------------------------------------------------------
 #p opt hf/6-31g(d) geom=connectivity test iop(6/33=2) pop=mk
 ------------------------------------------------------------
 1/18=20,38=1,57=2/1,3;
 2/9=110,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2/1,2;
 7//1,2,3,16;
 1/18=20/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3;
 4/5=5,16=3/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/18=20/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2/1,2;
 99/9=1/99;
 Leave Link 1 at Mon Jun 27 17:05:55 2005, MaxMem= 131072000 cpu: 0.2
 (Enter /export/home/ak2328/gdvd01+/gdv/l101.exe)
 -------------
 Pseudouridine
 -------------
 Symbolic Z-matrix:
 Charge = 0 Multiplicity = 1
 N -1.63723 0.92293 -1.89186
 C -1.30223 1.69193 -2.99686
 N 0.01777 1.62593 -3.36686
 C 1.01077 0.89493 -2.75986
 C 0.58977 0.13693 -1.61886
 C -0.69223 0.17293 -1.23886
 O -2.11223 2.38193 -3.60186
 O 2.15777 0.93593 -3.21686
 H -0.99285 -0.40675 -0.39122
 C 1.62609 -0.70292 -0.84926
 H 2.05111 -1.43361 -1.50526
 H 2.39966 -0.06309 -0.47899
 H 1.14754 -1.1956 -0.0288
 H 0.28574 2.16778 -4.16347
 H -2.58267 0.9152 -1.56616
 
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom 1 2 3 4 5 6 7 8 9 10
 IAtWgt= 14 12 14 12 12 12 16 16 1 12
 AtmWgt= 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000
 NucSpn= 2 0 2 0 0 0 0 0 1 0
 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
 NQMom= 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
 NMagM= 0.4037610 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000

  Atom 11 12 13 14 15
 IAtWgt= 1 1 1 1 1
 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
 NucSpn= 1 1 1 1 1
 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
 Leave Link 101 at Mon Jun 27 17:06:00 2005, MaxMem= 131072000 cpu: 0.1
 (Enter /export/home/ak2328/gdvd01+/gdv/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           ! Initial Parameters !
                           ! (Angstroms and Degrees) !
 -------------------------- --------------------------
 ! Name Definition Value Derivative Info. !
 --------------------------------------------------------------------------------
 ! R1 R(1,2) 1.3873 estimate D2E/DX2 !
 ! R2 R(1,6) 1.3718 estimate D2E/DX2 !
 ! R3 R(1,15) 1.0 estimate D2E/DX2 !
 ! R4 R(2,3) 1.3725 estimate D2E/DX2 !
 ! R5 R(2,7) 1.224 estimate D2E/DX2 !
 ! R6 R(3,4) 1.3744 estimate D2E/DX2 !
 ! R7 R(3,14) 1.0 estimate D2E/DX2 !
 ! R8 R(4,5) 1.4331 estimate D2E/DX2 !
 ! R9 R(4,8) 1.2354 estimate D2E/DX2 !
 ! R10 R(5,6) 1.3376 estimate D2E/DX2 !
 ! R11 R(5,10) 1.54 estimate D2E/DX2 !
 ! R12 R(6,9) 1.07 estimate D2E/DX2 !
 ! R13 R(10,11) 1.07 estimate D2E/DX2 !
 ! R14 R(10,12) 1.07 estimate D2E/DX2 !
 ! R15 R(10,13) 1.07 estimate D2E/DX2 !
 ! A1 A(2,1,6) 121.0542 estimate D2E/DX2 !
 ! A2 A(2,1,15) 119.4729 estimate D2E/DX2 !
 ! A3 A(6,1,15) 119.4729 estimate D2E/DX2 !
 ! A4 A(1,2,3) 114.8547 estimate D2E/DX2 !
 ! A5 A(1,2,7) 123.1184 estimate D2E/DX2 !
 ! A6 A(3,2,7) 122.0268 estimate D2E/DX2 !
 ! A7 A(2,3,4) 126.9711 estimate D2E/DX2 !
 ! A8 A(2,3,14) 116.5145 estimate D2E/DX2 !
 ! A9 A(4,3,14) 116.5145 estimate D2E/DX2 !
 ! A10 A(3,4,5) 114.8802 estimate D2E/DX2 !
 ! A11 A(3,4,8) 119.3274 estimate D2E/DX2 !
 ! A12 A(5,4,8) 125.7924 estimate D2E/DX2 !
 ! A13 A(4,5,6) 119.5717 estimate D2E/DX2 !
 ! A14 A(4,5,10) 119.2525 estimate D2E/DX2 !
 ! A15 A(6,5,10) 121.1756 estimate D2E/DX2 !
 ! A16 A(1,6,5) 122.6634 estimate D2E/DX2 !
 ! A17 A(1,6,9) 118.6683 estimate D2E/DX2 !
 ! A18 A(5,6,9) 118.6683 estimate D2E/DX2 !
 ! A19 A(5,10,11) 109.4712 estimate D2E/DX2 !
 ! A20 A(5,10,12) 109.4712 estimate D2E/DX2 !
 ! A21 A(5,10,13) 109.4712 estimate D2E/DX2 !
 ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 !
 ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 !
 ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 !
 ! D1 D(6,1,2,3) 0.3978 estimate D2E/DX2 !
 ! D2 D(6,1,2,7) -179.4771 estimate D2E/DX2 !
 ! D3 D(15,1,2,3) -179.6022 estimate D2E/DX2 !
 ! D4 D(15,1,2,7) 0.5229 estimate D2E/DX2 !
 ! D5 D(2,1,6,5) 0.05 estimate D2E/DX2 !
 ! D6 D(2,1,6,9) -179.95 estimate D2E/DX2 !
 ! D7 D(15,1,6,5) -179.95 estimate D2E/DX2 !
 ! D8 D(15,1,6,9) 0.05 estimate D2E/DX2 !
 ! D9 D(1,2,3,4) -0.2689 estimate D2E/DX2 !
 ! D10 D(1,2,3,14) 179.7311 estimate D2E/DX2 !
 ! D11 D(7,2,3,4) 179.6076 estimate D2E/DX2 !
 ! D12 D(7,2,3,14) -0.3924 estimate D2E/DX2 !
 ! D13 D(2,3,4,5) -0.2815 estimate D2E/DX2 !
 ! D14 D(2,3,4,8) 179.7556 estimate D2E/DX2 !
 ! D15 D(14,3,4,5) 179.7185 estimate D2E/DX2 !
 ! D16 D(14,3,4,8) -0.2444 estimate D2E/DX2 !
 ! D17 D(3,4,5,6) 0.7295 estimate D2E/DX2 !
 ! D18 D(3,4,5,10) -179.1051 estimate D2E/DX2 !
 ! D19 D(8,4,5,6) -179.3103 estimate D2E/DX2 !
 ! D20 D(8,4,5,10) 0.855 estimate D2E/DX2 !
 ! D21 D(4,5,6,1) -0.6433 estimate D2E/DX2 !
 ! D22 D(4,5,6,9) 179.3567 estimate D2E/DX2 !
 ! D23 D(10,5,6,1) 179.1881 estimate D2E/DX2 !
 ! D24 D(10,5,6,9) -0.8119 estimate D2E/DX2 !
 ! D25 D(4,5,10,11) -60.3834 estimate D2E/DX2 !
 ! D26 D(4,5,10,12) 59.6167 estimate D2E/DX2 !
 ! D27 D(4,5,10,13) 179.6166 estimate D2E/DX2 !
 ! D28 D(6,5,10,11) 119.7847 estimate D2E/DX2 !
 ! D29 D(6,5,10,12) -120.2153 estimate D2E/DX2 !
 ! D30 D(6,5,10,13) -0.2153 estimate D2E/DX2 !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run= 79 maximum allowed number of steps= 100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link 103 at Mon Jun 27 17:06:03 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l202.exe)
                          Input orientation:
 ---------------------------------------------------------------------
 Center Atomic Atomic Coordinates (Angstroms)
 Number Number Type X Y Z
 ---------------------------------------------------------------------
    1 7 0 -1.637231 0.922925 -1.891864
    2 6 0 -1.302231 1.691925 -2.996864
    3 7 0 0.017769 1.625925 -3.366864
    4 6 0 1.010769 0.894925 -2.759864
    5 6 0 0.589769 0.136925 -1.618864
    6 6 0 -0.692231 0.172925 -1.238864
    7 8 0 -2.112231 2.381925 -3.601864
    8 8 0 2.157769 0.935925 -3.216864
    9 1 0 -0.992846 -0.406751 -0.391216
   10 6 0 1.626090 -0.702923 -0.849258
   11 1 0 2.051115 -1.433615 -1.505264
   12 1 0 2.399661 -0.063088 -0.478988
   13 1 0 1.147535 -1.195596 -0.028795
   14 1 0 0.285737 2.167783 -4.163471
   15 1 0 -2.582670 0.915202 -1.566155
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1 2 3 4 5
     1 N 0.000000
     2 C 1.387303 0.000000
     3 N 2.325695 1.372463 0.000000
     4 C 2.786774 2.457915 1.374358 0.000000
     5 C 2.377363 2.810084 2.366392 1.433069 0.000000
     6 C 1.371836 2.402088 2.672769 2.394772 1.337617
     7 O 2.297478 1.224020 2.272369 3.559953 4.033995
     8 O 4.019679 3.548455 2.253486 1.235370 2.377105
     9 H 2.105995 3.359994 3.742672 3.364420 2.075421
    10 C 3.792054 4.350009 3.787951 2.565571 1.540000
    11 H 4.393932 4.820664 4.118353 2.842260 2.148263
    12 H 4.389185 4.808719 4.106824 2.837112 2.148263
    13 H 3.964099 4.811296 4.514427 3.442052 2.148263
    14 H 3.226093 2.027081 1.000000 2.028781 3.269839
    15 H 1.000000 2.071171 3.241907 3.786575 3.266934
                    6 7 8 9 10
     6 C 0.000000
     7 O 3.532683 0.000000
     8 O 3.552063 4.524604 0.000000
     9 H 1.070000 4.397499 4.439981 0.000000
    10 C 2.508688 5.573883 2.928150 2.675134 0.000000
    11 H 3.190280 6.023913 2.925008 3.400183 1.070000
    12 H 3.192634 6.007297 2.924466 3.410998 1.070000
    13 H 2.592654 6.015942 3.965821 2.309731 1.070000
    14 H 3.672766 2.472147 2.432702 4.742669 4.584922
    15 H 2.057147 2.552783 5.019664 2.378147 4.565734
                   11 12 13 14 15
    11 H 0.000000
    12 H 1.747303 0.000000
    13 H 1.747303 1.747303 0.000000
    14 H 4.811724 4.798007 5.399126 0.000000
    15 H 5.195441 5.192553 4.553391 4.067280 0.000000
 Stoichiometry C5H6N2O2
 Framework group C1[X(C5H6N2O2)]
 Deg. of freedom 39
 Full point group C1 NOp 1
 Largest Abelian subgroup C1 NOp 1
 Largest concise Abelian subgroup C1 NOp 1
                         Standard orientation:
 ---------------------------------------------------------------------
 Center Atomic Atomic Coordinates (Angstroms)
 Number Number Type X Y Z
 ---------------------------------------------------------------------
    1 7 0 -1.110229 -1.270577 -0.008164
    2 6 0 -1.647556 0.008406 0.001560
    3 7 0 -0.722879 1.022619 0.000287
    4 6 0 0.645405 0.893642 -0.004282
    5 6 0 1.123675 -0.457260 -0.001642
    6 6 0 0.247353 -1.467810 -0.009983
    7 8 0 -2.851691 0.227847 0.012863
    8 8 0 1.348880 1.909140 -0.009442
    9 1 0 0.620355 -2.470655 -0.018415
   10 6 0 2.641313 -0.718235 0.014658
   11 1 0 3.086986 -0.285616 -0.856615
   12 1 0 3.069610 -0.277534 0.890583
   13 1 0 2.821806 -1.772881 0.021331
   14 1 0 -1.083351 1.955385 0.002970
   15 1 0 -1.722301 -2.061358 -0.013941
 ---------------------------------------------------------------------
 Rotational constants (GHZ): 3.1737371 1.4273913 0.9905548
 Leave Link 202 at Mon Jun 27 17:06:06 2005, MaxMem= 131072000 cpu: 0.1
 (Enter /export/home/ak2328/gdvd01+/gdv/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 There are 147 symmetry adapted basis functions of A symmetry.
 Integral buffers will be 262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
   147 basis functions, 276 primitive gaussians, 147 cartesian basis functions
    33 alpha electrons 33 beta electrons
       nuclear repulsion energy 441.0129194072 Hartrees.
 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
 ScaDFX= 1.000000 1.000000 1.000000 1.000000
 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F
 Omega= 0.000000 0.000000 0.000000
 Leave Link 301 at Mon Jun 27 17:06:09 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l302.exe)
 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
         NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
 One-electron integrals computed using PRISM.
 NBasis= 147 RedAO= T NBF= 147
 NBsUse= 147 1.00D-06 NBFU= 147
 Leave Link 302 at Mon Jun 27 17:06:12 2005, MaxMem= 131072000 cpu: 0.3
 (Enter /export/home/ak2328/gdvd01+/gdv/l303.exe)
 DipDrv: MaxL=1.
 Leave Link 303 at Mon Jun 27 17:06:15 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l401.exe)
 Harris functional with IExCor= 205 diagonalized for initial guess.
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
 ScaDFX= 1.000000 1.000000 1.000000 1.000000
 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000.
 Petite list used in FoFCou.
 Harris En= -451.986652592266
 Initial guess 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) (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) (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) (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 of the initial guess is 1-A.
 Leave Link 401 at Mon Jun 27 17:06:21 2005, MaxMem= 131072000 cpu: 3.4
 (Enter /export/home/ak2328/gdvd01+/gdv/l502.exe)
 Closed shell SCF:
 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.
 Using DIIS extrapolation, IDIIS= 1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 integrals in memory in canonical form, NReq= 60869787.
 IEnd= 88947 IEndB= 88947 NGot= 131072000 MDV= 71850555
 LenX= 71850555
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

 Cycle 1 Pass 1 IDiag 1:
 E= -451.122509677893
 DIIS: error= 5.39D-02 at cycle 1 NSaved= 1.
 NSaved= 1 IEnMin= 1 EnMin= -451.122509677893 IErMin= 1 ErrMin= 5.39D-02
 ErrMax= 5.39D-02 EMaxC= 1.00D-01 BMatC= 6.45D-01 BMatP= 6.45D-01
 IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01
 Coeff-Com: 0.100D+01
 Coeff-En: 0.100D+01
 Coeff: 0.100D+01
 Gap= 0.439 Goal= None Shift= 0.000
 GapD= 0.439 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=6.34D-03 MaxDP=1.27D-01 OVMax= 1.53D-01

 Cycle 2 Pass 1 IDiag 1:
 E= -451.421161904779 Delta-E= -0.298652226886 Rises=F Damp=F
 DIIS: error= 1.78D-02 at cycle 2 NSaved= 2.
 NSaved= 2 IEnMin= 2 EnMin= -451.421161904779 IErMin= 2 ErrMin= 1.78D-02
 ErrMax= 1.78D-02 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 6.45D-01
 IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01
 Coeff-Com: 0.227D+00 0.773D+00
 Coeff-En: 0.000D+00 0.100D+01
 Coeff: 0.186D+00 0.814D+00
 Gap= 0.464 Goal= None Shift= 0.000
 RMSDP=2.78D-03 MaxDP=5.98D-02 DE=-2.99D-01 OVMax= 6.36D-02

 Cycle 3 Pass 1 IDiag 1:
 E= -451.487118761104 Delta-E= -0.065956856325 Rises=F Damp=F
 DIIS: error= 1.03D-02 at cycle 3 NSaved= 3.
 NSaved= 3 IEnMin= 3 EnMin= -451.487118761104 IErMin= 3 ErrMin= 1.03D-02
 ErrMax= 1.03D-02 EMaxC= 1.00D-01 BMatC= 1.78D-02 BMatP= 1.07D-01
 IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01
 Coeff-Com: -0.117D-01 0.267D+00 0.744D+00
 Coeff-En: 0.000D+00 0.000D+00 0.100D+01
 Coeff: -0.105D-01 0.240D+00 0.771D+00
 Gap= 0.454 Goal= None Shift= 0.000
 RMSDP=8.49D-04 MaxDP=2.47D-02 DE=-6.60D-02 OVMax= 3.49D-02

 Cycle 4 Pass 1 IDiag 1:
 E= -451.499915256007 Delta-E= -0.012796494903 Rises=F Damp=F
 DIIS: error= 2.27D-03 at cycle 4 NSaved= 4.
 NSaved= 4 IEnMin= 4 EnMin= -451.499915256007 IErMin= 4 ErrMin= 2.27D-03
 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 1.78D-02
 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02
 Coeff-Com: -0.128D-01 0.366D-01 0.263D+00 0.713D+00
 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff: -0.125D-01 0.358D-01 0.257D+00 0.720D+00
 Gap= 0.455 Goal= None Shift= 0.000
 RMSDP=2.66D-04 MaxDP=6.95D-03 DE=-1.28D-02 OVMax= 6.21D-03

 Cycle 5 Pass 1 IDiag 1:
 E= -451.501033690606 Delta-E= -0.001118434598 Rises=F Damp=F
 DIIS: error= 7.51D-04 at cycle 5 NSaved= 5.
 NSaved= 5 IEnMin= 5 EnMin= -451.501033690606 IErMin= 5 ErrMin= 7.51D-04
 ErrMax= 7.51D-04 EMaxC= 1.00D-01 BMatC= 4.17D-05 BMatP= 1.22D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.51D-03
 Coeff-Com: 0.291D-02-0.225D-01-0.969D-01-0.136D+00 0.125D+01
 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff: 0.289D-02-0.223D-01-0.962D-01-0.135D+00 0.125D+01
 Gap= 0.457 Goal= None Shift= 0.000
 RMSDP=1.23D-04 MaxDP=2.47D-03 DE=-1.12D-03 OVMax= 6.79D-03

 Cycle 6 Pass 1 IDiag 1:
 E= -451.501186087310 Delta-E= -0.000152396704 Rises=F Damp=F
 DIIS: error= 2.17D-04 at cycle 6 NSaved= 6.
 NSaved= 6 IEnMin= 6 EnMin= -451.501186087310 IErMin= 6 ErrMin= 2.17D-04
 ErrMax= 2.17D-04 EMaxC= 1.00D-01 BMatC= 8.57D-06 BMatP= 4.17D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03
 Coeff-Com: 0.176D-02-0.764D-02-0.415D-01-0.115D+00 0.189D+00 0.974D+00
 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff: 0.175D-02-0.762D-02-0.415D-01-0.115D+00 0.189D+00 0.974D+00
 Gap= 0.457 Goal= None Shift= 0.000
 RMSDP=4.85D-05 MaxDP=1.10D-03 DE=-1.52D-04 OVMax= 2.84D-03

 Cycle 7 Pass 1 IDiag 1:
 E= -451.501208172778 Delta-E= -0.000022085469 Rises=F Damp=F
 DIIS: error= 8.50D-05 at cycle 7 NSaved= 7.
 NSaved= 7 IEnMin= 7 EnMin= -451.501208172778 IErMin= 7 ErrMin= 8.50D-05
 ErrMax= 8.50D-05 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 8.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-03 0.331D-02 0.155D-01 0.516D-02-0.190D+00 0.773D-01
 Coeff-Com: 0.109D+01
 Coeff: -0.355D-03 0.331D-02 0.155D-01 0.516D-02-0.190D+00 0.773D-01
 Coeff: 0.109D+01
 Gap= 0.457 Goal= None Shift= 0.000
 RMSDP=2.17D-05 MaxDP=4.32D-04 DE=-2.21D-05 OVMax= 1.08D-03

 Cycle 8 Pass 1 IDiag 1:
 E= -451.501211668813 Delta-E= -0.000003496035 Rises=F Damp=F
 DIIS: error= 3.25D-05 at cycle 8 NSaved= 8.
 NSaved= 8 IEnMin= 8 EnMin= -451.501211668813 IErMin= 8 ErrMin= 3.25D-05
 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 1.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.318D-03 0.190D-02 0.103D-01 0.156D-01-0.640D-01-0.104D+00
 Coeff-Com: 0.243D+00 0.898D+00
 Coeff: -0.318D-03 0.190D-02 0.103D-01 0.156D-01-0.640D-01-0.104D+00
 Coeff: 0.243D+00 0.898D+00
 Gap= 0.457 Goal= None Shift= 0.000
 RMSDP=6.04D-06 MaxDP=1.39D-04 DE=-3.50D-06 OVMax= 3.00D-04

 Cycle 9 Pass 1 IDiag 1:
 E= -451.501212007787 Delta-E= -0.000000338974 Rises=F Damp=F
 DIIS: error= 1.74D-05 at cycle 9 NSaved= 9.
 NSaved= 9 IEnMin= 9 EnMin= -451.501212007787 IErMin= 9 ErrMin= 1.74D-05
 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 1.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.396D-04-0.406D-03-0.161D-02-0.166D-02 0.216D-01-0.497D-02
 Coeff-Com: -0.142D+00-0.207D-01 0.115D+01
 Coeff: 0.396D-04-0.406D-03-0.161D-02-0.166D-02 0.216D-01-0.497D-02
 Coeff: -0.142D+00-0.207D-01 0.115D+01
 Gap= 0.457 Goal= None Shift= 0.000
 RMSDP=2.64D-06 MaxDP=7.73D-05 DE=-3.39D-07 OVMax= 1.25D-04

 Cycle 10 Pass 1 IDiag 1:
 E= -451.501212068829 Delta-E= -0.000000061042 Rises=F Damp=F
 DIIS: error= 5.55D-06 at cycle 10 NSaved= 10.
 NSaved=10 IEnMin=10 EnMin= -451.501212068829 IErMin=10 ErrMin= 5.55D-06
 ErrMax= 5.55D-06 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 2.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.425D-04-0.284D-03-0.133D-02-0.250D-02 0.807D-02 0.185D-01
 Coeff-Com: -0.348D-01-0.145D+00 0.282D-01 0.113D+01
 Coeff: 0.425D-04-0.284D-03-0.133D-02-0.250D-02 0.807D-02 0.185D-01
 Coeff: -0.348D-01-0.145D+00 0.282D-01 0.113D+01
 Gap= 0.457 Goal= None Shift= 0.000
 RMSDP=1.10D-06 MaxDP=2.33D-05 DE=-6.10D-08 OVMax= 3.40D-05

 Cycle 11 Pass 1 IDiag 1:
 E= -451.501212077556 Delta-E= -0.000000008727 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle 11 NSaved= 11.
 NSaved=11 IEnMin=11 EnMin= -451.501212077556 IErMin=11 ErrMin= 1.66D-06
 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 3.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.329D-05-0.275D-05 0.390D-05-0.326D-03-0.180D-02 0.625D-02
 Coeff-Com: 0.157D-01-0.328D-01-0.156D+00 0.218D+00 0.951D+00
 Coeff: 0.329D-05-0.275D-05 0.390D-05-0.326D-03-0.180D-02 0.625D-02
 Coeff: 0.157D-01-0.328D-01-0.156D+00 0.218D+00 0.951D+00
 Gap= 0.457 Goal= None Shift= 0.000
 RMSDP=2.56D-07 MaxDP=9.36D-06 DE=-8.73D-09 OVMax= 1.35D-05

 Cycle 12 Pass 1 IDiag 1:
 E= -451.501212078441 Delta-E= -0.000000000885 Rises=F Damp=F
 DIIS: error= 3.34D-07 at cycle 12 NSaved= 12.
 NSaved=12 IEnMin=12 EnMin= -451.501212078441 IErMin=12 ErrMin= 3.34D-07
 ErrMax= 3.34D-07 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 4.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.333D-05 0.230D-04 0.118D-03 0.194D-03-0.923D-03-0.103D-02
 Coeff-Com: 0.315D-02 0.865D-02-0.718D-03-0.107D+00 0.516D-01 0.105D+01
 Coeff: -0.333D-05 0.230D-04 0.118D-03 0.194D-03-0.923D-03-0.103D-02
 Coeff: 0.315D-02 0.865D-02-0.718D-03-0.107D+00 0.516D-01 0.105D+01
 Gap= 0.457 Goal= None Shift= 0.000
 RMSDP=1.03D-07 MaxDP=1.94D-06 DE=-8.85D-10 OVMax= 3.72D-06

 Cycle 13 Pass 1 IDiag 1:
 E= -451.501212078512 Delta-E= -0.000000000070 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle 13 NSaved= 13.
 NSaved=13 IEnMin=13 EnMin= -451.501212078512 IErMin=13 ErrMin= 1.15D-07
 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 2.94D-12 BMatP= 3.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-06 0.249D-05 0.120D-04 0.503D-04 0.352D-04-0.504D-03
 Coeff-Com: -0.109D-02 0.309D-02 0.155D-01-0.335D-01-0.626D-01 0.638D-01
 Coeff-Com: 0.102D+01
 Coeff: -0.612D-06 0.249D-05 0.120D-04 0.503D-04 0.352D-04-0.504D-03
 Coeff: -0.109D-02 0.309D-02 0.155D-01-0.335D-01-0.626D-01 0.638D-01
 Coeff: 0.102D+01
 Gap= 0.457 Goal= None Shift= 0.000
 RMSDP=2.99D-08 MaxDP=5.85D-07 DE=-7.05D-11 OVMax= 1.45D-06

 Cycle 14 Pass 1 IDiag 1:
 E= -451.501212078521 Delta-E= -0.000000000009 Rises=F Damp=F
 DIIS: error= 5.79D-08 at cycle 14 NSaved= 14.
 NSaved=14 IEnMin=14 EnMin= -451.501212078521 IErMin=14 ErrMin= 5.79D-08
 ErrMax= 5.79D-08 EMaxC= 1.00D-01 BMatC= 6.00D-13 BMatP= 2.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.564D-06-0.372D-05-0.200D-04-0.335D-04 0.132D-03 0.255D-03
 Coeff-Com: -0.491D-03-0.175D-02-0.710D-04 0.155D-01 0.426D-02-0.190D+00
 Coeff-Com: 0.498D-02 0.117D+01
 Coeff: 0.564D-06-0.372D-05-0.200D-04-0.335D-04 0.132D-03 0.255D-03
 Coeff: -0.491D-03-0.175D-02-0.710D-04 0.155D-01 0.426D-02-0.190D+00
 Coeff: 0.498D-02 0.117D+01
 Gap= 0.457 Goal= None Shift= 0.000
 RMSDP=1.57D-08 MaxDP=2.71D-07 DE=-8.75D-12 OVMax= 8.02D-07

 Cycle 15 Pass 1 IDiag 1:
 E= -451.501212078522 Delta-E= -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.05D-08 at cycle 15 NSaved= 15.
 NSaved=15 IEnMin=15 EnMin= -451.501212078522 IErMin=15 ErrMin= 2.05D-08
 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 5.19D-14 BMatP= 6.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-07 0.256D-06 0.137D-05-0.912D-06-0.274D-04 0.447D-04
 Coeff-Com: 0.189D-03-0.151D-03-0.171D-02 0.915D-03 0.112D-01 0.112D-01
 Coeff-Com: -0.101D+00-0.211D+00 0.129D+01
 Coeff: -0.139D-07 0.256D-06 0.137D-05-0.912D-06-0.274D-04 0.447D-04
 Coeff: 0.189D-03-0.151D-03-0.171D-02 0.915D-03 0.112D-01 0.112D-01
 Coeff: -0.101D+00-0.211D+00 0.129D+01
 Gap= 0.457 Goal= None Shift= 0.000
 RMSDP=5.27D-09 MaxDP=1.29D-07 DE=-1.14D-12 OVMax= 3.19D-07

 SCF Done: E(RHF) = -451.501212079 A.U. after 15 cycles
             Convg = 0.5267D-08 -V/T = 2.0022
             S**2 = 0.0000
 KE= 4.504876933867D+02 PE=-1.940473211269D+03 EE= 5.974713863964D+02
 Leave Link 502 at Mon Jun 27 17:06:51 2005, MaxMem= 131072000 cpu: 26.8
 (Enter /export/home/ak2328/gdvd01+/gdv/l601.exe)
 Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 BldTbl: Degeneracy threshold= 1.00D-02
       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) (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) (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) (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 -- -20.54410 -20.53893 -15.64606 -15.62902 -11.41861
 Alpha occ. eigenvalues -- -11.37304 -11.32732 -11.25589 -11.23451 -1.42818
 Alpha occ. eigenvalues -- -1.38305 -1.30577 -1.24715 -1.10733 -0.96715
 Alpha occ. eigenvalues -- -0.92364 -0.90031 -0.77668 -0.77084 -0.71723
 Alpha occ. eigenvalues -- -0.67001 -0.66519 -0.63038 -0.60804 -0.59370
 Alpha occ. eigenvalues -- -0.55976 -0.55590 -0.55115 -0.50997 -0.47036
 Alpha occ. eigenvalues -- -0.43752 -0.42301 -0.35159
 Alpha virt. eigenvalues -- 0.10567 0.17844 0.19618 0.23804 0.25584
 Alpha virt. eigenvalues -- 0.28028 0.30163 0.32238 0.35991 0.37942
 Alpha virt. eigenvalues -- 0.39471 0.42643 0.43989 0.47769 0.51690
 Alpha virt. eigenvalues -- 0.52937 0.56602 0.65720 0.68264 0.72000
 Alpha virt. eigenvalues -- 0.73806 0.74490 0.77322 0.78556 0.81612
 Alpha virt. eigenvalues -- 0.84470 0.85844 0.88557 0.92103 0.94448
 Alpha virt. eigenvalues -- 0.95353 0.96998 0.98931 1.01941 1.04626
 Alpha virt. eigenvalues -- 1.06735 1.10020 1.10520 1.11248 1.16785
 Alpha virt. eigenvalues -- 1.16834 1.17995 1.20083 1.24195 1.27484
 Alpha virt. eigenvalues -- 1.28649 1.31492 1.34568 1.35226 1.37862
 Alpha virt. eigenvalues -- 1.40479 1.43299 1.45107 1.50860 1.58027
 Alpha virt. eigenvalues -- 1.58520 1.64535 1.65438 1.66643 1.69196
 Alpha virt. eigenvalues -- 1.70419 1.70509 1.80848 1.82726 1.87599
 Alpha virt. eigenvalues -- 2.03328 2.07321 2.08303 2.09148 2.10593
 Alpha virt. eigenvalues -- 2.11561 2.14004 2.15189 2.18649 2.21693
 Alpha virt. eigenvalues -- 2.28679 2.28888 2.31918 2.34327 2.39316
 Alpha virt. eigenvalues -- 2.45714 2.50008 2.51065 2.53753 2.59498
 Alpha virt. eigenvalues -- 2.63803 2.65546 2.66549 2.67666 2.71477
 Alpha virt. eigenvalues -- 2.75342 2.89618 2.92630 2.98135 3.00230
 Alpha virt. eigenvalues -- 3.00641 3.01274 3.13711 3.16828 3.20381
 Alpha virt. eigenvalues -- 3.32043 3.35703 3.39416 3.61049 3.82497
 Alpha virt. eigenvalues -- 4.34827 4.38319 4.42998 4.56571 4.59411
 Alpha virt. eigenvalues -- 4.72696 4.84811 5.01587 5.10559
          Condensed to atoms (all electrons):
              1 2 3 4 5 6
     1 N 7.314333 0.280976 -0.115130 -0.007877 -0.042785 0.238796
     2 C 0.280976 3.803303 0.278963 -0.014361 -0.000857 -0.036210
     3 N -0.115130 0.278963 7.502710 0.238690 -0.114286 -0.003875
     4 C -0.007877 -0.014361 0.238690 4.032012 0.370389 -0.046519
     5 C -0.042785 -0.000857 -0.114286 0.370389 5.272789 0.622480
     6 C 0.238796 -0.036210 -0.003875 -0.046519 0.622480 4.758488
     7 O -0.088047 0.658745 -0.091294 0.000476 0.000014 0.001542
     8 O -0.000058 0.000826 -0.098355 0.632463 -0.091132 0.003234
     9 H -0.035887 0.001328 -0.000397 0.002032 -0.023628 0.386751
    10 C 0.002761 0.000104 0.003130 -0.033007 0.327693 -0.042097
    11 H -0.000039 -0.000003 -0.000025 -0.003734 -0.036988 0.000285
    12 H -0.000036 -0.000003 -0.000027 -0.003860 -0.036914 0.000329
    13 H 0.000190 -0.000020 -0.000004 0.004431 -0.047753 -0.003785
    14 H 0.003346 -0.011874 0.301689 -0.010224 0.005785 -0.000840
    15 H 0.319443 -0.008052 0.003414 -0.000207 0.001837 -0.020052
              7 8 9 10 11 12
     1 N -0.088047 -0.000058 -0.035887 0.002761 -0.000039 -0.000036
     2 C 0.658745 0.000826 0.001328 0.000104 -0.000003 -0.000003
     3 N -0.091294 -0.098355 -0.000397 0.003130 -0.000025 -0.000027
     4 C 0.000476 0.632463 0.002032 -0.033007 -0.003734 -0.003860
     5 C 0.000014 -0.091132 -0.023628 0.327693 -0.036988 -0.036914
     6 C 0.001542 0.003234 0.386751 -0.042097 0.000285 0.000329
     7 O 8.135963 -0.000020 -0.000048 0.000001 0.000000 0.000000
     8 O -0.000020 8.163817 -0.000047 0.004777 0.001646 0.001644
     9 H -0.000048 -0.000047 0.426051 -0.001968 0.000079 0.000069
    10 C 0.000001 0.004777 -0.001968 5.010603 0.394943 0.395368
    11 H 0.000000 0.001646 0.000079 0.394943 0.498549 -0.026275
    12 H 0.000000 0.001644 0.000069 0.395368 -0.026275 0.498125
    13 H 0.000000 0.000213 0.002293 0.397581 -0.026286 -0.026316
    14 H 0.002948 0.005328 0.000013 -0.000070 0.000000 0.000000
    15 H 0.003395 0.000003 -0.002031 -0.000074 0.000002 0.000002
             13 14 15
     1 N 0.000190 0.003346 0.319443
     2 C -0.000020 -0.011874 -0.008052
     3 N -0.000004 0.301689 0.003414
     4 C 0.004431 -0.010224 -0.000207
     5 C -0.047753 0.005785 0.001837
     6 C -0.003785 -0.000840 -0.020052
     7 O 0.000000 0.002948 0.003395
     8 O 0.000213 0.005328 0.000003
     9 H 0.002293 0.000013 -0.002031
    10 C 0.397581 -0.000070 -0.000074
    11 H -0.026286 0.000000 0.000002
    12 H -0.026316 0.000000 0.000002
    13 H 0.538161 0.000001 -0.000004
    14 H 0.000001 0.270726 -0.000044
    15 H -0.000004 -0.000044 0.276322
 Mulliken atomic charges:
              1
     1 N -0.869988
     2 C 1.047135
     3 N -0.905204
     4 C 0.839296
     5 C -0.206642
     6 C 0.141474
     7 O -0.623674
     8 O -0.624340
     9 H 0.245391
    10 C -0.459747
    11 H 0.197846
    12 H 0.197894
    13 H 0.161298
    14 H 0.433215
    15 H 0.426047
 Sum of Mulliken charges= 0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1 N -0.443941
     2 C 1.047135
     3 N -0.471989
     4 C 0.839296
     5 C -0.206642
     6 C 0.386865
     7 O -0.623674
     8 O -0.624340
     9 H 0.000000
    10 C 0.097291
    11 H 0.000000
    12 H 0.000000
    13 H 0.000000
    14 H 0.000000
    15 H 0.000000
 Sum of Mulliken charges= 0.00000
 Entering OneElI...
 OneElI was handed 131036850 working-precision words.
 Multipole integrals L=0 to 4 MinM= 0 MaxM= 0.
 Requested accuracy = 0.1000D-12
 PrsmSu: NPrtUS= 1 ThrOK=F
 PRISM was handed 130945635 working-precision words and 1110 shell-pairs
 Electronic moments (au):
   -66.00000000 0.40423289 -1.96088766 -0.00861184
  -733.08631555 -348.20956465 -44.20613246 -2.73169071
     0.11761239 0.07940129 115.94515315 -95.49769577
    -0.46408480 -291.68236393 115.63876394 -11.07878378
   -34.73401405 8.46341258 3.68571746 4.31901781
-17710.84846237 -4160.35700995 -156.76811956 1659.16465130
     0.23277768 -790.77554025 1.27909724 -3.03648540
     0.20151342 -2441.63617600 -607.93794234 -225.88243188
     8.17614279 0.67109905 27.73612542
 Electronic spatial extent (au): <R**2>= 1125.5020
 Nuclear moments (au):
    66.00000000 0.00000000 0.00000000 0.00000000
   685.38237535 313.33131742 5.47250099 0.00000000
     0.00000000 0.00000000 -64.09227797 63.57100801
     0.52500861 255.53925976 -138.55329737 10.76669290
    31.72566742 -2.91780494 -3.78530753 -4.29313209
 14898.46276702 3131.51113811 14.88874467 -1611.26036656
     2.09514878 748.20897416 0.49084287 2.90566574
    -0.21056420 1863.42287356 184.81049863 1.66774716
    -7.76738272 -0.11892142 -16.90683234
 Total moments (au):
     0.00000000 0.40423289 -1.96088766 -0.00861184
   -47.70394020 -34.87824723 -38.73363147 -2.73169071
     0.11761239 0.07940129 51.85287517 -31.92668776
     0.06092380 -36.14310417 -22.91453343 -0.31209088
    -3.00834664 5.54560763 -0.09959006 0.02588572
 -2812.38569536 -1028.84587183 -141.87937489 47.90428474
     2.32792646 -42.56656609 1.76994010 -0.13081967
    -0.00905078 -578.21330244 -423.12744372 -224.21468472
     0.40876007 0.55217763 10.82929308
 Traceless Quadrup. (au):
    -7.26533390 5.56035907 1.70497483 -2.73169071
     0.11761239 0.07940129
 Charge= 0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X= 1.0275 Y= -4.9841 Z= -0.0219 Tot= 5.0889
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX= -64.1634 YY= -46.9124 ZZ= -52.0981
   XY= -3.6742 XZ= 0.1582 YZ= 0.1068
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX= -9.7721 YY= 7.4789 ZZ= 2.2932
   XY= -3.6742 XZ= 0.1582 YZ= 0.1068
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX= 36.9069 YYY= -22.7242 ZZZ= 0.0434 XYY= -25.7253
  XXY= -16.3097 XXZ= -0.2221 XZZ= -2.1412 YZZ= 3.9471
  YYZ= -0.0709 XYZ= 0.0184
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX= -1059.2792 YYYY= -387.5127 ZZZZ= -53.4386 XXXY= 18.0430
 XXXZ= 0.8768 YYYX= -16.0326 YYYZ= 0.6666 ZZZX= -0.0493
 ZZZY= -0.0034 XXYY= -217.7828 XXZZ= -159.3701 YYZZ= -84.4500
 XXYZ= 0.1540 YYXZ= 0.2080 ZZXY= 4.0788
 N-N= 4.410129194072D+02 E-N=-1.940473211231D+03 KE= 4.504876933867D+02
 Entering OneElI...
 OneElI was handed 130993110 working-precision words.
 Calculate electrostatic properties
    NBasis = 147 MinDer = 0 MaxDer = 0
    NGrid = 15 NMatD = 1
 Requested accuracy = 0.1000D-12
 PrsmSu: NPrtUS= 1 ThrOK=F
 PRISM was handed 130905694 working-precision words and 1069 shell-pairs
 --------------------------------------------------------
       Center ---- EFG at Nuclei ----
                      3XX-RR 3YY-RR 3ZZ-RR
 --------------------------------------------------------
     1 Atom -0.453238 -0.485024 0.938262
     2 Atom 0.354538 0.085820 -0.440358
     3 Atom -0.407662 -0.419065 0.826727
     4 Atom 0.092862 0.436359 -0.529221
     5 Atom 0.074007 0.047381 -0.121387
     6 Atom 0.021430 0.337394 -0.358824
     7 Atom -1.029129 1.458466 -0.429337
     8 Atom 0.840775 -0.120388 -0.720387
     9 Atom 0.094590 -0.273427 0.178836
    10 Atom -0.127322 0.043773 0.083549
    11 Atom 0.074031 0.092547 -0.166578
    12 Atom 0.080874 0.089389 -0.170263
    13 Atom 0.147700 -0.328218 0.180518
    14 Atom 0.097724 -0.339430 0.241706
    15 Atom -0.049625 -0.198712 0.248337
 --------------------------------------------------------
                        XY XZ YZ
 --------------------------------------------------------
     1 Atom 0.049214 0.002054 -0.010453
     2 Atom -0.030046 -0.005853 0.003031
     3 Atom -0.072292 0.003527 -0.002105
     4 Atom 0.015153 -0.001673 -0.003539
     5 Atom 0.031845 0.000402 0.000878
     6 Atom 0.110268 0.001295 0.006012
     7 Atom 0.492853 0.012490 0.004642
     8 Atom -1.293728 0.001434 0.002166
     9 Atom 0.152940 0.001034 -0.003598
    10 Atom 0.061842 -0.003021 0.000552
    11 Atom -0.082809 0.173685 0.168845
    12 Atom -0.080833 -0.167920 -0.172969
    13 Atom 0.081544 -0.000791 0.003122
    14 Atom 0.201941 0.000778 -0.001624
    15 Atom -0.286659 -0.002022 -0.003259
 --------------------------------------------------------

 ---------------------------------------------------------------------------------
              Nuclear Quadrupole in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes

              Baa -0.5209 -20.090 -7.169 -6.701 -0.5883 0.8086 0.0066
     1 N(14) Bbb -0.4174 -16.099 -5.745 -5.370 0.8087 0.5883 0.0033
              Bcc 0.9383 36.190 12.913 12.072 0.0012 -0.0073 1.0000
 
              Baa -0.4404 -59.100 -21.088 -19.714 0.0072 -0.0054 1.0000
     2 C(13) Bbb 0.0825 11.072 3.951 3.693 0.1099 0.9939 0.0045
              Bcc 0.3579 48.027 17.137 16.020 0.9939 -0.1098 -0.0077
 
              Baa -0.4859 -18.739 -6.687 -6.251 0.6788 0.7344 -0.0006
     3 N(14) Bbb -0.3409 -13.146 -4.691 -4.385 0.7344 -0.6788 -0.0034
              Bcc 0.8267 31.886 11.378 10.636 0.0030 -0.0019 1.0000
 
              Baa -0.5292 -71.019 -25.341 -23.689 0.0026 0.0036 1.0000
     4 C(13) Bbb 0.0922 12.372 4.415 4.127 0.9990 -0.0440 -0.0024
              Bcc 0.4370 58.647 20.927 19.562 0.0440 0.9990 -0.0037
 
              Baa -0.1214 -16.290 -5.813 -5.434 -0.0012 -0.0050 1.0000
     5 C(13) Bbb 0.0262 3.513 1.254 1.172 -0.5542 0.8324 0.0034
              Bcc 0.0952 12.777 4.559 4.262 0.8324 0.5542 0.0038
 
              Baa -0.3589 -48.158 -17.184 -16.064 -0.0009 -0.0085 1.0000
     6 C(13) Bbb -0.0132 -1.777 -0.634 -0.593 0.9539 -0.3000 -0.0016
              Bcc 0.3721 49.935 17.818 16.657 0.3000 0.9539 0.0084
 
              Baa -1.1234 81.289 29.006 27.115 0.9821 -0.1875 -0.0164
     7 O(17) Bbb -0.4292 31.055 11.081 10.359 0.0155 -0.0065 0.9999
              Bcc 1.5526 -112.343 -40.087 -37.474 0.1875 0.9823 0.0035
 
              Baa -1.0199 73.802 26.334 24.618 0.5708 0.8210 -0.0087
     8 O(17) Bbb -0.7204 52.125 18.600 17.387 0.0050 0.0071 1.0000
              Bcc 1.7403 -125.927 -44.934 -42.005 0.8210 -0.5709 0.0000
 
              Baa -0.3287 -175.387 -62.582 -58.503 -0.3398 0.9405 0.0074
     9 H(1) Bbb 0.1498 79.952 28.529 26.669 0.9405 0.3397 0.0086
              Bcc 0.1789 95.434 34.053 31.834 -0.0056 -0.0099 0.9999
 
              Baa -0.1474 -19.776 -7.057 -6.597 0.9514 -0.3078 0.0132
    10 C(13) Bbb 0.0638 8.558 3.054 2.855 0.3075 0.9513 0.0204
              Bcc 0.0836 11.218 4.003 3.742 -0.0188 -0.0154 0.9997
 
              Baa -0.3394 -181.079 -64.614 -60.402 -0.4219 -0.3991 0.8140
    11 H(1) Bbb 0.1631 87.049 31.061 29.036 0.8917 -0.3447 0.2932
              Bcc 0.1762 94.030 33.552 31.365 0.1636 0.8496 0.5014
 
              Baa -0.3393 -181.057 -64.606 -60.394 0.4054 0.4067 0.8187
    12 H(1) Bbb 0.1630 86.974 31.034 29.011 0.8967 -0.3508 -0.2698
              Bcc 0.1763 94.083 33.571 31.383 0.1775 0.8435 -0.5069
 
              Baa -0.3418 -182.380 -65.078 -60.835 -0.1643 0.9864 -0.0061
    13 H(1) Bbb 0.1613 86.052 30.705 28.704 0.9863 0.1644 0.0139
              Bcc 0.1805 96.328 34.372 32.132 -0.0147 0.0038 0.9999
 
              Baa -0.4184 -223.261 -79.665 -74.472 -0.3643 0.9313 0.0027
    14 H(1) Bbb 0.1767 94.295 33.647 31.453 0.9313 0.3643 -0.0020
              Bcc 0.2417 128.966 46.018 43.018 0.0029 -0.0018 1.0000
 
              Baa -0.4204 -224.296 -80.035 -74.817 0.6117 0.7911 0.0057
    15 H(1) Bbb 0.1720 91.783 32.750 30.616 0.7911 -0.6117 -0.0052
              Bcc 0.2484 132.513 47.284 44.202 0.0006 -0.0077 1.0000
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link 601 at Mon Jun 27 17:06:54 2005, MaxMem= 131072000 cpu: 0.4
 (Enter /export/home/ak2328/gdvd01+/gdv/l602.exe)
 Merz-Kollman atomic radii used.
 Atom Element Radius
    1 7 1.50
    2 6 1.50
    3 7 1.50
    4 6 1.50
    5 6 1.50
    6 6 1.50
    7 8 1.40
    8 8 1.40
    9 1 1.20
   10 6 1.50
   11 1 1.20
   12 1 1.20
   13 1 1.20
   14 1 1.20
   15 1 1.20
 Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200

 **********************************************************************

            Electrostatic Properties Using The SCF Density

 **********************************************************************

       Atomic Center 1 is at -1.110229 -1.270577 -0.008164
       Atomic Center 2 is at -1.647556 0.008406 0.001560
       Atomic Center 3 is at -0.722879 1.022619 0.000287
       Atomic Center 4 is at 0.645405 0.893642 -0.004282
       Atomic Center 5 is at 1.123675 -0.457260 -0.001642
       Atomic Center 6 is at 0.247353 -1.467810 -0.009983
       Atomic Center 7 is at -2.851691 0.227847 0.012863
       Atomic Center 8 is at 1.348880 1.909140 -0.009442
       Atomic Center 9 is at 0.620355 -2.470655 -0.018415
       Atomic Center 10 is at 2.641313 -0.718235 0.014658
       Atomic Center 11 is at 3.086986 -0.285616 -0.856615
       Atomic Center 12 is at 3.069610 -0.277534 0.890583
       Atomic Center 13 is at 2.821806 -1.772881 0.021331
       Atomic Center 14 is at -1.083351 1.955385 0.002970
       Atomic Center 15 is at -1.722301 -2.061358 -0.013941
      ESP Fit Center 16 is at -1.110229 -1.270577 2.091836
      ESP Fit Center 17 is at -0.585229 -0.361250 1.810489
      ESP Fit Center 18 is at -2.160229 -1.270577 1.810489
      ESP Fit Center 19 is at -1.635229 -2.179903 1.810489
      ESP Fit Center 20 is at -0.585229 -2.179903 1.810489
      ESP Fit Center 21 is at -0.585229 -0.361250 -1.826818
      ESP Fit Center 22 is at -2.160229 -1.270577 -1.826818
      ESP Fit Center 23 is at -1.635229 -2.179903 -1.826818
      ESP Fit Center 24 is at -0.585229 -2.179903 -1.826818
      ESP Fit Center 25 is at -1.110229 -1.270577 -2.108164
      ESP Fit Center 26 is at -1.647556 0.008406 2.101560
      ESP Fit Center 27 is at -2.172556 0.917733 1.820214
      ESP Fit Center 28 is at -2.172556 -0.900920 1.820214
      ESP Fit Center 29 is at -2.172556 0.917733 -1.817093
      ESP Fit Center 30 is at -2.172556 -0.900920 -1.817093
      ESP Fit Center 31 is at -1.647556 0.008406 -2.098440
      ESP Fit Center 32 is at -0.722879 1.022619 2.100287
      ESP Fit Center 33 is at -0.197879 1.931946 1.818940
      ESP Fit Center 34 is at -1.247879 1.931946 1.818940
      ESP Fit Center 35 is at -0.197879 0.113293 1.818940
      ESP Fit Center 36 is at -0.197879 1.931946 -1.818367
      ESP Fit Center 37 is at -1.247879 1.931946 -1.818367
      ESP Fit Center 38 is at -0.197879 0.113293 -1.818367
      ESP Fit Center 39 is at -0.722879 1.022619 -2.099713
      ESP Fit Center 40 is at 0.645405 0.893642 2.095718
      ESP Fit Center 41 is at 1.695405 0.893642 1.814372
      ESP Fit Center 42 is at 0.120405 1.802969 1.814372
      ESP Fit Center 43 is at 0.120405 -0.015685 1.814372
      ESP Fit Center 44 is at 1.695405 0.893642 -1.822935
      ESP Fit Center 45 is at 0.120405 1.802969 -1.822935
      ESP Fit Center 46 is at 0.120405 -0.015685 -1.822935
      ESP Fit Center 47 is at 0.645405 0.893642 -2.104282
      ESP Fit Center 48 is at 1.123675 -0.457260 2.098358
      ESP Fit Center 49 is at 1.648675 0.452066 1.817011
      ESP Fit Center 50 is at 1.648675 -1.366587 1.817011
      ESP Fit Center 51 is at 1.648675 0.452066 -1.820296
      ESP Fit Center 52 is at 1.648675 -1.366587 -1.820296
      ESP Fit Center 53 is at 1.123675 -0.457260 -2.101642
      ESP Fit Center 54 is at 0.247353 -1.467810 2.090017
      ESP Fit Center 55 is at -0.277647 -0.558483 1.808670
      ESP Fit Center 56 is at -0.277647 -2.377137 1.808670
      ESP Fit Center 57 is at 0.772353 -2.377137 1.808670
      ESP Fit Center 58 is at -0.277647 -0.558483 -1.828636
      ESP Fit Center 59 is at -0.277647 -2.377137 -1.828636
      ESP Fit Center 60 is at 0.772353 -2.377137 -1.828636
      ESP Fit Center 61 is at 0.247353 -1.467810 -2.109983
      ESP Fit Center 62 is at -2.851691 0.227847 1.972863
      ESP Fit Center 63 is at -2.361691 1.076552 1.710273
      ESP Fit Center 64 is at -3.341691 1.076552 1.710273
      ESP Fit Center 65 is at -3.831691 0.227847 1.710273
      ESP Fit Center 66 is at -3.341691 -0.620857 1.710273
      ESP Fit Center 67 is at -3.376220 1.842180 0.992863
      ESP Fit Center 68 is at -4.224925 1.225560 0.992863
      ESP Fit Center 69 is at -4.549101 0.227847 0.992863
      ESP Fit Center 70 is at -4.224925 -0.769865 0.992863
      ESP Fit Center 71 is at -3.376220 -1.386485 0.992863
      ESP Fit Center 72 is at -2.851691 2.187847 0.012863
      ESP Fit Center 73 is at -3.831691 1.925257 0.012863
      ESP Fit Center 74 is at -4.549101 1.207847 0.012863
      ESP Fit Center 75 is at -4.811691 0.227847 0.012863
      ESP Fit Center 76 is at -4.549101 -0.752153 0.012863
      ESP Fit Center 77 is at -3.831691 -1.469562 0.012863
      ESP Fit Center 78 is at -3.376220 1.842180 -0.967137
      ESP Fit Center 79 is at -4.224925 1.225560 -0.967137
      ESP Fit Center 80 is at -4.549101 0.227847 -0.967137
      ESP Fit Center 81 is at -4.224925 -0.769865 -0.967137
      ESP Fit Center 82 is at -3.376220 -1.386485 -0.967137
      ESP Fit Center 83 is at -2.361691 1.076552 -1.684547
      ESP Fit Center 84 is at -3.341691 1.076552 -1.684547
      ESP Fit Center 85 is at -3.831691 0.227847 -1.684547
      ESP Fit Center 86 is at -3.341691 -0.620857 -1.684547
      ESP Fit Center 87 is at -2.851691 0.227847 -1.947137
      ESP Fit Center 88 is at 1.348880 1.909140 1.950558
      ESP Fit Center 89 is at 2.328880 1.909140 1.687967
      ESP Fit Center 90 is at 1.838880 2.757845 1.687967
      ESP Fit Center 91 is at 0.858880 2.757845 1.687967
      ESP Fit Center 92 is at 3.046290 1.909140 0.970558
      ESP Fit Center 93 is at 2.722113 2.906852 0.970558
      ESP Fit Center 94 is at 1.873408 3.523473 0.970558
      ESP Fit Center 95 is at 0.824352 3.523473 0.970558
      ESP Fit Center 96 is at -0.024353 2.906852 0.970558
      ESP Fit Center 97 is at 3.308880 1.909140 -0.009442
      ESP Fit Center 98 is at 3.046290 2.889140 -0.009442
      ESP Fit Center 99 is at 2.328880 3.606550 -0.009442
      ESP Fit Center 100 is at 1.348880 3.869140 -0.009442
      ESP Fit Center 101 is at 0.368880 3.606550 -0.009442
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      ESP Fit Center 711 is at 0.358930 3.623783 1.970457
      ESP Fit Center 712 is at 3.712097 2.961312 1.062071
      ESP Fit Center 713 is at 3.079829 3.831554 1.062071
      ESP Fit Center 714 is at 2.148265 4.369393 1.062071
      ESP Fit Center 715 is at 1.078479 4.481832 1.062071
      ESP Fit Center 716 is at 0.055449 4.149429 1.062071
      ESP Fit Center 717 is at 4.148880 1.909140 -0.009442
      ESP Fit Center 718 is at 3.959802 2.920617 -0.009442
      ESP Fit Center 719 is at 3.418105 3.795488 -0.009442
      ESP Fit Center 720 is at 2.596947 4.415597 -0.009442
      ESP Fit Center 721 is at 1.607231 4.697196 -0.009442
      ESP Fit Center 722 is at 0.582624 4.602252 -0.009442
      ESP Fit Center 723 is at 3.712097 2.961312 -1.080956
      ESP Fit Center 724 is at 3.079829 3.831554 -1.080956
      ESP Fit Center 725 is at 2.148265 4.369393 -1.080956
      ESP Fit Center 726 is at 1.078479 4.481832 -1.080956
      ESP Fit Center 727 is at 0.055449 4.149429 -1.080956
      ESP Fit Center 728 is at 3.328779 1.909140 -1.989341
      ESP Fit Center 729 is at 3.063523 2.899090 -1.989341
      ESP Fit Center 730 is at 2.338829 3.623783 -1.989341
      ESP Fit Center 731 is at 1.348880 3.889039 -1.989341
      ESP Fit Center 732 is at 0.358930 3.623783 -1.989341
      ESP Fit Center 733 is at 2.420394 1.909140 -2.596305
      ESP Fit Center 734 is at 1.884637 2.837098 -2.596305
      ESP Fit Center 735 is at 0.813123 2.837098 -2.596305
      ESP Fit Center 736 is at 1.348880 1.909140 -2.809442
      ESP Fit Center 737 is at 1.141015 -3.372465 2.143910
      ESP Fit Center 738 is at 0.353316 -4.327952 1.477960
      ESP Fit Center 739 is at 1.399838 -4.177485 1.477960
      ESP Fit Center 740 is at -0.838504 -4.300005 0.515635
      ESP Fit Center 741 is at 0.099694 -4.751818 0.515635
      ESP Fit Center 742 is at 1.141015 -4.751818 0.515635
      ESP Fit Center 743 is at 2.079213 -4.300005 0.515635
      ESP Fit Center 744 is at -0.838504 -4.300005 -0.552465
      ESP Fit Center 745 is at 0.099694 -4.751818 -0.552465
      ESP Fit Center 746 is at 1.141015 -4.751818 -0.552465
      ESP Fit Center 747 is at 2.079213 -4.300005 -0.552465
      ESP Fit Center 748 is at 0.353316 -4.327952 -1.514791
      ESP Fit Center 749 is at 1.399838 -4.177485 -1.514791
      ESP Fit Center 750 is at 1.141015 -3.372465 -2.180740
      ESP Fit Center 751 is at 2.128283 -1.606829 2.833735
      ESP Fit Center 752 is at 2.366879 -2.626970 2.312791
      ESP Fit Center 753 is at 3.442384 -2.472335 2.312791
      ESP Fit Center 754 is at 5.014774 -1.774968 1.514658
      ESP Fit Center 755 is at 5.595737 -0.718235 0.535602
      ESP Fit Center 756 is at 5.396231 0.349026 0.535602
      ESP Fit Center 757 is at 5.396231 -1.785496 0.535602
      ESP Fit Center 758 is at 5.595737 -0.718235 -0.506287
      ESP Fit Center 759 is at 5.396231 0.349026 -0.506287
      ESP Fit Center 760 is at 5.396231 -1.785496 -0.506287
      ESP Fit Center 761 is at 5.014774 -1.774968 -1.485342
      ESP Fit Center 762 is at 2.366879 -2.626970 -2.283476
      ESP Fit Center 763 is at 3.442384 -2.472335 -2.283476
      ESP Fit Center 764 is at 2.128283 -1.606829 -2.804420
      ESP Fit Center 765 is at 5.426813 -0.285616 -1.390666
      ESP Fit Center 766 is at 5.195097 0.729597 -1.390666
      ESP Fit Center 767 is at 4.545844 1.543734 -1.390666
      ESP Fit Center 768 is at 4.963382 -0.285616 -2.352991
      ESP Fit Center 769 is at 4.665511 0.728840 -2.352991
      ESP Fit Center 770 is at 3.866469 1.421213 -2.352991
      ESP Fit Center 771 is at 4.665511 -1.300072 -2.352991
      ESP Fit Center 772 is at 4.128307 -0.285616 -3.018941
      ESP Fit Center 773 is at 3.607647 0.616194 -3.018941
      ESP Fit Center 774 is at 2.566326 0.616194 -3.018941
      ESP Fit Center 775 is at 2.045665 -0.285616 -3.018941
      ESP Fit Center 776 is at 2.566326 -1.187426 -3.018941
      ESP Fit Center 777 is at 3.607647 -1.187426 -3.018941
      ESP Fit Center 778 is at 3.086986 -0.285616 -3.256615
      ESP Fit Center 779 is at 3.069610 -0.277534 3.290583
      ESP Fit Center 780 is at 4.110931 -0.277534 3.052908
      ESP Fit Center 781 is at 3.590271 0.624276 3.052908
      ESP Fit Center 782 is at 2.548950 0.624276 3.052908
      ESP Fit Center 783 is at 2.028289 -0.277534 3.052908
      ESP Fit Center 784 is at 2.548950 -1.179344 3.052908
      ESP Fit Center 785 is at 3.590271 -1.179344 3.052908
      ESP Fit Center 786 is at 4.946006 -0.277534 2.386958
      ESP Fit Center 787 is at 4.648135 0.736922 2.386958
      ESP Fit Center 788 is at 3.849093 1.429295 2.386958
      ESP Fit Center 789 is at 2.802571 1.579762 2.386958
      ESP Fit Center 790 is at 4.648135 -1.291990 2.386958
      ESP Fit Center 791 is at 5.409437 -0.277534 1.424633
      ESP Fit Center 792 is at 5.177722 0.737679 1.424633
      ESP Fit Center 793 is at 4.528469 1.551816 1.424633
      ESP Fit Center 794 is at 3.342466 -2.674691 2.183656
      ESP Fit Center 795 is at 2.554767 -3.630177 1.517707
      ESP Fit Center 796 is at 3.601289 -3.479710 1.517707
      ESP Fit Center 797 is at 4.400330 -2.787337 1.517707
      ESP Fit Center 798 is at 3.342466 -4.054043 0.555381
      ESP Fit Center 799 is at 4.280664 -3.602231 0.555381
      ESP Fit Center 800 is at 4.929917 -2.788094 0.555381
      ESP Fit Center 801 is at 3.342466 -4.054043 -0.512719
      ESP Fit Center 802 is at 4.280664 -3.602231 -0.512719
      ESP Fit Center 803 is at 4.929917 -2.788094 -0.512719
      ESP Fit Center 804 is at 2.554767 -3.630177 -1.475044
      ESP Fit Center 805 is at 3.601289 -3.479710 -1.475044
      ESP Fit Center 806 is at 4.400330 -2.787337 -1.475044
      ESP Fit Center 807 is at -0.303868 3.662215 1.499346
      ESP Fit Center 808 is at -1.350390 3.812682 1.499346
      ESP Fit Center 809 is at -2.312129 3.373471 1.499346
      ESP Fit Center 810 is at -0.562691 4.236548 0.537021
      ESP Fit Center 811 is at -1.604012 4.236548 0.537021
      ESP Fit Center 812 is at -2.542209 3.784736 0.537021
      ESP Fit Center 813 is at -3.191462 2.970598 0.537021
      ESP Fit Center 814 is at -0.562691 4.236548 -0.531080
      ESP Fit Center 815 is at -1.604012 4.236548 -0.531080
      ESP Fit Center 816 is at -2.542209 3.784736 -0.531080
      ESP Fit Center 817 is at -3.191462 2.970598 -0.531080
      ESP Fit Center 818 is at -0.303868 3.662215 -1.493405
      ESP Fit Center 819 is at -1.350390 3.812682 -1.493405
      ESP Fit Center 820 is at -2.312129 3.373471 -1.493405
      ESP Fit Center 821 is at -3.522690 -2.589999 1.482435
      ESP Fit Center 822 is at -2.951079 -3.479443 1.482435
      ESP Fit Center 823 is at -1.989340 -3.918654 1.482435
      ESP Fit Center 824 is at -3.830413 -3.076571 0.520110
      ESP Fit Center 825 is at -3.181160 -3.890708 0.520110
      ESP Fit Center 826 is at -2.242962 -4.342520 0.520110
      ESP Fit Center 827 is at -1.201641 -4.342520 0.520110
      ESP Fit Center 828 is at -3.830413 -3.076571 -0.547991
      ESP Fit Center 829 is at -3.181160 -3.890708 -0.547991
      ESP Fit Center 830 is at -2.242962 -4.342520 -0.547991
      ESP Fit Center 831 is at -1.201641 -4.342520 -0.547991
      ESP Fit Center 832 is at -3.522690 -2.589999 -1.510316
      ESP Fit Center 833 is at -2.951079 -3.479443 -1.510316
      ESP Fit Center 834 is at -1.989340 -3.918654 -1.510316
 Entering OneElI...
 OneElI was handed 131048890 working-precision words.
 Calculate electrostatic properties
    NBasis = 147 MinDer = 0 MaxDer = 0
    NGrid = 834 NMatD = 1
 Requested accuracy = 0.1000D-05
 PrsmSu: NPrtUS= 1 ThrOK=F
 PRISM was handed 130952782 working-precision words and 859 shell-pairs
     819 points will be used for fitting atomic charges
 Fitting point charges to eletrostatic potential
 Charges from ESP fit, RMS= 0.00136 RRMS= 0.05697:
 Charge= 0.00000 Dipole= 1.0745 -5.0178 -0.0216 Tot= 5.1316
              1
     1 N -0.609360
     2 C 0.875145
     3 N -0.690342
     4 C 0.801200
     5 C -0.137662
     6 C 0.085653
     7 O -0.637205
     8 O -0.616007
     9 H 0.169556
    10 C -0.497990
    11 H 0.166185
    12 H 0.168303
    13 H 0.141017
    14 H 0.389392
    15 H 0.392115
 -----------------------------------------------------------------

              Electrostatic Properties (Atomic Units)

 -----------------------------------------------------------------
    Center Electric -------- Electric Field --------
               Potential X Y Z
 -----------------------------------------------------------------
    1 Atom -18.251505
    2 Atom -14.535417
    3 Atom -18.272411
    4 Atom -14.586020
    5 Atom -14.703656
    6 Atom -14.633292
    7 Atom -22.335474
    8 Atom -22.340894
    9 Atom -1.037028
   10 Atom -14.720093
   11 Atom -1.111637
   12 Atom -1.111286
   13 Atom -1.103424
   14 Atom -0.977381
   15 Atom -0.957389
   16 Fit 0.014885
   17 Fit 0.028130
   18 Fit 0.011187
   19 Fit 0.026040
   20 Fit 0.029663
   21 Fit 0.027759
   22 Fit 0.012085
   23 Fit 0.027041
   24 Fit 0.030515
   25 Fit 0.015225
   26 Fit 0.014205
   27 Fit -0.005686
   28 Fit 0.008682
   29 Fit -0.004343
   30 Fit 0.009826
   31 Fit 0.015021
   32 Fit 0.006231
   33 Fit 0.000028
   34 Fit 0.005896
   35 Fit 0.025742
   36 Fit -0.000285
   37 Fit 0.005878
   38 Fit 0.026130
   39 Fit 0.006447
   40 Fit 0.009767
   41 Fit -0.003166
   42 Fit -0.001279
   43 Fit 0.023962
   44 Fit -0.004119
   45 Fit -0.001762
   46 Fit 0.023997
   47 Fit 0.009394
   48 Fit 0.007539
   49 Fit 0.007883
   50 Fit 0.013030
   51 Fit 0.007057
   52 Fit 0.012886
   53 Fit 0.007223
   54 Fit 0.017531
   55 Fit 0.024636
   56 Fit 0.033077
   57 Fit 0.029483
   58 Fit 0.024415
   59 Fit 0.033799
   60 Fit 0.030035
   61 Fit 0.017956
   62 Fit -0.024112
   63 Fit -0.013472
   64 Fit -0.038555
   65 Fit -0.042774
   66 Fit -0.029031
   67 Fit -0.039139
   68 Fit -0.050067
   69 Fit -0.050048
   70 Fit -0.042841
   71 Fit -0.015436
   72 Fit -0.016584
   73 Fit -0.046632
   74 Fit -0.052404
   75 Fit -0.051790
   76 Fit -0.046712
   77 Fit -0.025396
   78 Fit -0.038759
   79 Fit -0.049885
   80 Fit -0.049887
   81 Fit -0.042495
   82 Fit -0.014261
   83 Fit -0.012187
   84 Fit -0.037938
   85 Fit -0.042280
   86 Fit -0.028067
   87 Fit -0.022964
   88 Fit -0.027996
   89 Fit -0.039743
   90 Fit -0.046781
   91 Fit -0.036594
   92 Fit -0.047353
   93 Fit -0.054449
   94 Fit -0.054119
   95 Fit -0.045928
   96 Fit -0.012274
   97 Fit -0.051070
   98 Fit -0.056710
   99 Fit -0.056811
  100 Fit -0.054152
  101 Fit -0.038136
  102 Fit -0.047544
  103 Fit -0.054557
  104 Fit -0.054223
  105 Fit -0.046146
  106 Fit -0.013092
  107 Fit -0.040167
  108 Fit -0.047044
  109 Fit -0.037009
  110 Fit -0.028557
  111 Fit 0.035283
  112 Fit 0.048015
  113 Fit 0.041835
  114 Fit 0.053945
  115 Fit 0.047066
  116 Fit 0.045197
  117 Fit 0.054033
  118 Fit 0.047123
  119 Fit 0.045108
  120 Fit 0.035078
  121 Fit 0.048250
  122 Fit 0.041989
  123 Fit 0.016253
  124 Fit 0.012320
  125 Fit 0.006637
  126 Fit -0.000022
  127 Fit -0.015309
  128 Fit 0.012272
  129 Fit 0.012252
  130 Fit 0.016500
  131 Fit 0.004837
  132 Fit -0.005614
  133 Fit -0.031841
  134 Fit 0.007265
  135 Fit 0.000008
  136 Fit -0.015977
  137 Fit 0.010594
  138 Fit 0.009593
  139 Fit 0.002483
  140 Fit 0.005120
  141 Fit 0.011492
  142 Fit 0.012195
  143 Fit 0.009843
  144 Fit 0.010053
  145 Fit 0.009694
  146 Fit 0.002906
  147 Fit 0.005634
  148 Fit 0.011608
  149 Fit 0.012196
  150 Fit 0.007274
  151 Fit 0.000131
  152 Fit -0.015339
  153 Fit 0.010623
  154 Fit 0.004841
  155 Fit -0.005740
  156 Fit -0.032137
  157 Fit 0.029287
  158 Fit 0.021725
  159 Fit 0.012542
  160 Fit 0.028542
  161 Fit 0.019288
  162 Fit 0.012511
  163 Fit 0.028685
  164 Fit 0.019301
  165 Fit 0.030448
  166 Fit 0.021956
  167 Fit 0.012227
  168 Fit 0.015088
  169 Fit 0.015230
  170 Fit 0.023400
  171 Fit 0.006005
  172 Fit 0.015109
  173 Fit 0.023408
  174 Fit 0.006229
  175 Fit 0.011971
  176 Fit 0.015238
  177 Fit 0.038927
  178 Fit 0.049205
  179 Fit 0.036162
  180 Fit 0.052898
  181 Fit 0.061586
  182 Fit 0.036453
  183 Fit 0.053073
  184 Fit 0.061774
  185 Fit 0.039525
  186 Fit 0.049783
  187 Fit 0.013984
  188 Fit 0.019100
  189 Fit 0.008933
  190 Fit 0.020787
  191 Fit 0.023883
  192 Fit 0.012358
  193 Fit 0.013577
  194 Fit 0.019025
  195 Fit 0.009760
  196 Fit 0.021564
  197 Fit 0.024537
  198 Fit 0.014359
  199 Fit 0.008588
  200 Fit -0.005171
  201 Fit 0.006090
  202 Fit -0.004148
  203 Fit 0.007061
  204 Fit 0.009292
  205 Fit 0.005173
  206 Fit -0.001603
  207 Fit 0.002197
  208 Fit 0.016999
  209 Fit -0.001851
  210 Fit 0.002271
  211 Fit 0.017242
  212 Fit 0.005363
  213 Fit 0.005107
  214 Fit -0.003207
  215 Fit -0.002869
  216 Fit 0.015924
  217 Fit -0.003959
  218 Fit -0.003231
  219 Fit 0.015938
  220 Fit 0.004798
  221 Fit 0.007725
  222 Fit 0.004340
  223 Fit 0.015222
  224 Fit 0.011855
  225 Fit 0.003668
  226 Fit 0.011794
  227 Fit 0.007503
  228 Fit 0.015453
  229 Fit 0.017644
  230 Fit 0.026092
  231 Fit 0.023672
  232 Fit 0.012506
  233 Fit 0.017611
  234 Fit 0.026666
  235 Fit 0.024080
  236 Fit 0.015774
  237 Fit -0.017051
  238 Fit -0.010600
  239 Fit -0.027922
  240 Fit -0.031219
  241 Fit -0.019868
  242 Fit -0.028514
  243 Fit -0.038161
  244 Fit -0.038281
  245 Fit -0.030774
  246 Fit -0.009114
  247 Fit -0.030360
  248 Fit -0.040354
  249 Fit -0.041827
  250 Fit -0.039233
  251 Fit -0.029691
  252 Fit -0.001837
  253 Fit -0.030218
  254 Fit -0.040277
  255 Fit -0.041767
  256 Fit -0.039150
  257 Fit -0.029505
  258 Fit -0.001201
  259 Fit -0.028103
  260 Fit -0.037917
  261 Fit -0.038041
  262 Fit -0.030338
  263 Fit -0.007963
  264 Fit -0.027335
  265 Fit -0.030696
  266 Fit -0.018988
  267 Fit -0.016096
  268 Fit -0.020554
  269 Fit -0.028630
  270 Fit -0.034990
  271 Fit -0.026919
  272 Fit -0.033800
  273 Fit -0.041855
  274 Fit -0.041902
  275 Fit -0.034100
  276 Fit -0.010686
  277 Fit -0.037777
  278 Fit -0.044578
  279 Fit -0.045780
  280 Fit -0.043725
  281 Fit -0.033994
  282 Fit -0.037824
  283 Fit -0.044623
  284 Fit -0.045817
  285 Fit -0.043773
  286 Fit -0.034099
  287 Fit -0.034067
  288 Fit -0.042001
  289 Fit -0.042037
  290 Fit -0.034339
  291 Fit -0.011349
  292 Fit -0.029047
  293 Fit -0.035259
  294 Fit -0.027283
  295 Fit -0.021026
  296 Fit 0.037889
  297 Fit 0.034130
  298 Fit 0.054910
  299 Fit 0.042918
  300 Fit 0.038834
  301 Fit 0.037154
  302 Fit 0.048954
  303 Fit 0.041953
  304 Fit 0.039566
  305 Fit 0.055037
  306 Fit 0.043028
  307 Fit 0.038887
  308 Fit 0.036998
  309 Fit 0.038103
  310 Fit 0.034233
  311 Fit 0.014003
  312 Fit 0.010823
  313 Fit 0.005629
  314 Fit 0.009992
  315 Fit 0.005656
  316 Fit 0.009964
  317 Fit 0.010833
  318 Fit 0.014164
  319 Fit 0.004169
  320 Fit -0.002171
  321 Fit -0.014936
  322 Fit 0.005975
  323 Fit 0.000346
  324 Fit -0.009870
  325 Fit -0.019293
  326 Fit 0.009190
  327 Fit 0.007179
  328 Fit 0.002167
  329 Fit 0.000935
  330 Fit 0.007381
  331 Fit 0.010828
  332 Fit 0.010048
  333 Fit 0.007411
  334 Fit 0.007595
  335 Fit 0.007290
  336 Fit 0.002482
  337 Fit 0.001437
  338 Fit 0.007650
  339 Fit 0.010842
  340 Fit 0.010071
  341 Fit 0.006016
  342 Fit 0.000497
  343 Fit -0.009365
  344 Fit -0.017979
  345 Fit 0.009201
  346 Fit 0.004160
  347 Fit -0.002185
  348 Fit -0.014859
  349 Fit 0.023355
  350 Fit 0.017227
  351 Fit 0.032868
  352 Fit 0.022446
  353 Fit 0.015685
  354 Fit 0.029613
  355 Fit 0.021039
  356 Fit 0.015060
  357 Fit 0.033574
  358 Fit 0.022619
  359 Fit 0.015718
  360 Fit 0.024024
  361 Fit 0.017418
  362 Fit 0.003014
  363 Fit 0.009525
  364 Fit 0.002623
  365 Fit 0.013728
  366 Fit 0.007991
  367 Fit -0.012323
  368 Fit 0.011196
  369 Fit 0.015161
  370 Fit 0.004036
  371 Fit 0.002375
  372 Fit 0.013700
  373 Fit 0.008152
  374 Fit 0.002714
  375 Fit 0.009554
  376 Fit 0.019826
  377 Fit 0.034175
  378 Fit 0.012744
  379 Fit 0.033741
  380 Fit 0.044187
  381 Fit 0.051207
  382 Fit 0.008546
  383 Fit 0.032338
  384 Fit 0.043856
  385 Fit 0.051174
  386 Fit 0.013516
  387 Fit 0.034077
  388 Fit 0.044442
  389 Fit 0.051503
  390 Fit 0.020658
  391 Fit 0.034711
  392 Fit 0.012538
  393 Fit 0.014043
  394 Fit 0.007626
  395 Fit 0.017261
  396 Fit 0.020053
  397 Fit 0.008052
  398 Fit 0.032387
  399 Fit 0.009093
  400 Fit 0.033088
  401 Fit 0.014112
  402 Fit 0.008362
  403 Fit 0.017901
  404 Fit 0.020578
  405 Fit 0.012917
  406 Fit 0.005633
  407 Fit -0.004378
  408 Fit 0.004898
  409 Fit -0.003582
  410 Fit -0.007898
  411 Fit 0.005734
  412 Fit 0.006243
  413 Fit 0.003889
  414 Fit -0.002176
  415 Fit 0.000315
  416 Fit 0.012043
  417 Fit 0.002346
  418 Fit 0.002510
  419 Fit -0.002363
  420 Fit 0.000427
  421 Fit 0.012225
  422 Fit 0.004059
  423 Fit 0.002838
  424 Fit -0.002697
  425 Fit -0.003175
  426 Fit 0.011593
  427 Fit -0.003284
  428 Fit -0.003449
  429 Fit 0.011606
  430 Fit 0.002588
  431 Fit 0.007599
  432 Fit 0.002914
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  434 Fit 0.011316
  435 Fit 0.002386
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  448 Fit 0.022036
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  461 Fit -0.030408
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  476 Fit -0.016935
  477 Fit -0.021075
  478 Fit -0.023771
  479 Fit -0.013065
  480 Fit -0.011533
  481 Fit -0.015462
  482 Fit -0.021737
  483 Fit -0.027805
  484 Fit -0.020830
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  487 Fit -0.034444
  488 Fit -0.029747
  489 Fit -0.015314
  490 Fit -0.028908
  491 Fit -0.035795
  492 Fit -0.037661
  493 Fit -0.036396
  494 Fit -0.030072
  495 Fit -0.028946
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  498 Fit -0.036437
  499 Fit -0.030144
  500 Fit -0.025830
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  529 Fit 0.003282
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  532 Fit 0.004598
  533 Fit -0.000575
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  538 Fit -0.000765
  539 Fit 0.006373
  540 Fit 0.010177
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  543 Fit 0.006077
  544 Fit 0.005666
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  546 Fit -0.000288
  547 Fit 0.006596
  548 Fit 0.010158
  549 Fit 0.009003
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  551 Fit -0.000445
  552 Fit -0.009061
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  554 Fit 0.003278
  555 Fit -0.002582
  556 Fit -0.013552
  557 Fit 0.021791
  558 Fit 0.015808
  559 Fit 0.027200
  560 Fit 0.019037
  561 Fit 0.013574
  562 Fit 0.024807
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  564 Fit 0.013006
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  567 Fit 0.013612
  568 Fit 0.022443
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  571 Fit -0.006921
  572 Fit 0.006806
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  574 Fit 0.002239
  575 Fit 0.009371
  576 Fit 0.004562
  577 Fit -0.007241
  578 Fit 0.006743
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  580 Fit 0.004988
  581 Fit 0.028454
  582 Fit 0.017615
  583 Fit 0.031380
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  586 Fit 0.015077
  587 Fit 0.030377
  588 Fit 0.038875
  589 Fit 0.045582
  590 Fit 0.018089
  591 Fit 0.031645
  592 Fit 0.039416
  593 Fit 0.046313
  594 Fit 0.028937
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  598 Fit 0.014543
  599 Fit 0.017087
  600 Fit 0.006029
  601 Fit 0.019289
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  606 Fit 0.010952
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  608 Fit 0.015087
  609 Fit 0.017522
  610 Fit 0.011332
  611 Fit 0.003940
  612 Fit -0.003690
  613 Fit -0.006218
  614 Fit 0.004164
  615 Fit -0.003054
  616 Fit -0.005347
  617 Fit 0.004885
  618 Fit 0.004469
  619 Fit 0.002705
  620 Fit -0.002419
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  623 Fit -0.000679
  624 Fit -0.001090
  625 Fit -0.000805
  626 Fit -0.000900
  627 Fit -0.002555
  628 Fit -0.000672
  629 Fit 0.009044
  630 Fit 0.002859
  631 Fit 0.001649
  632 Fit -0.002152
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  635 Fit 0.008855
  636 Fit -0.002610
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  640 Fit 0.001451
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  642 Fit 0.002234
  643 Fit 0.010198
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  647 Fit 0.007022
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  651 Fit 0.017188
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  668 Fit -0.024344
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  675 Fit -0.027531
  676 Fit -0.025082
  677 Fit -0.018317
  678 Fit -0.003630
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  683 Fit -0.026126
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  688 Fit -0.026706
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  690 Fit -0.024940
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  697 Fit -0.018373
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  701 Fit -0.009128
  702 Fit -0.008465
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  790 Fit 0.007245
  791 Fit 0.003104
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  812 Fit 0.003458
  813 Fit -0.008027
  814 Fit -0.004670
  815 Fit 0.004270
  816 Fit 0.003492
  817 Fit -0.007893
  818 Fit -0.008263
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  820 Fit 0.002335
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  825 Fit 0.028059
  826 Fit 0.034654
  827 Fit 0.040853
  828 Fit 0.017934
  829 Fit 0.028162
  830 Fit 0.034742
  831 Fit 0.040952
  832 Fit 0.014044
  833 Fit 0.025606
  834 Fit 0.032577
 -----------------------------------------------------------------
 Leave Link 602 at Mon Jun 27 17:06:58 2005, MaxMem= 131072000 cpu: 0.4
 (Enter /export/home/ak2328/gdvd01+/gdv/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number 0.
 Leave Link 701 at Mon Jun 27 17:07:01 2005, MaxMem= 131072000 cpu: 0.4
 (Enter /export/home/ak2328/gdvd01+/gdv/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link 702 at Mon Jun 27 17:07:04 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT= 0.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
 Leave Link 703 at Mon Jun 27 17:07:57 2005, MaxMem= 131072000 cpu: 49.9
 (Enter /export/home/ak2328/gdvd01+/gdv/l716.exe)
 Dipole = 4.04232893D-01-1.96088766D+00-8.61183701D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center Atomic Forces (Hartrees/Bohr)
 Number Number X Y Z
 -------------------------------------------------------------------
    1 7 0.007224460 0.003286464 -0.007586429
    2 6 -0.039999782 0.026808280 -0.019769116
    3 7 -0.010717874 -0.000646224 0.004185905
    4 6 0.062934913 0.011933569 -0.037310882
    5 6 0.003881025 -0.025460396 0.032662662
    6 6 0.016820768 0.001120382 -0.006924655
    7 8 0.031466686 -0.030410892 0.027541086
    8 8 -0.054990006 -0.004127982 0.024938129
    9 1 -0.009117118 0.002267217 0.000758643
   10 6 -0.020732725 0.018741504 -0.019213103
   11 1 0.006670364 -0.006588746 -0.003938207
   12 1 0.008931875 0.003216267 0.003243428
   13 1 -0.002837031 -0.005334444 0.008108130
   14 1 -0.002575409 -0.000218584 0.001187497
   15 1 0.003039853 0.005413586 -0.007883088
 -------------------------------------------------------------------
 Cartesian Forces: Max 0.062934913 RMS 0.020281870
 Leave Link 716 at Mon Jun 27 17:07:59 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal Forces: Max 0.060418749 RMS 0.011205225
 Search for a local minimum.
 Step number 1 out of a maximum of 79
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
     Eigenvalues --- 0.00237 0.01446 0.01807 0.01896 0.01936
     Eigenvalues --- 0.01984 0.02003 0.02044 0.02389 0.02563
     Eigenvalues --- 0.07243 0.07243 0.16000 0.16000 0.16000
     Eigenvalues --- 0.16000 0.16000 0.16000 0.22368 0.23451
     Eigenvalues --- 0.24567 0.25000 0.25000 0.25000 0.28519
     Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39217
     Eigenvalues --- 0.45553 0.46466 0.47688 0.47688 0.49925
     Eigenvalues --- 0.50418 0.56356 0.88885 0.936241000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step: Lambda=-1.45594466D-02.
 Linear search not attempted -- first point.
 Iteration 1 RMS(Cart)= 0.03205406 RMS(Int)= 0.00079247
 Iteration 2 RMS(Cart)= 0.00087506 RMS(Int)= 0.00008642
 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00008642
 Variable Old X -DE/DX Delta X Delta X Delta X New X
                                 (Linear) (Quad) (Total)
    R1 2.62162 -0.01950 0.00000 -0.04208 -0.04207 2.57955
    R2 2.59239 0.00356 0.00000 0.00539 0.00552 2.59791
    R3 1.88973 -0.00548 0.00000 -0.01116 -0.01116 1.87857
    R4 2.59358 -0.00715 0.00000 -0.01449 -0.01462 2.57896
    R5 2.31306 -0.05158 0.00000 -0.05425 -0.05425 2.25881
    R6 2.59716 0.00798 0.00000 0.01682 0.01668 2.61384
    R7 1.88973 -0.00175 0.00000 -0.00357 -0.00357 1.88616
    R8 2.70811 0.01712 0.00000 0.04363 0.04363 2.75174
    R9 2.33451 -0.06042 0.00000 -0.06688 -0.06688 2.26763
   R10 2.52773 -0.00544 0.00000 -0.00849 -0.00836 2.51937
   R11 2.91018 -0.01673 0.00000 -0.05582 -0.05582 2.85436
   R12 2.02201 0.00193 0.00000 0.00500 0.00500 2.02701
   R13 2.02201 0.00956 0.00000 0.02472 0.02472 2.04673
   R14 2.02201 0.00950 0.00000 0.02456 0.02456 2.04657
   R15 2.02201 0.00994 0.00000 0.02570 0.02570 2.04771
    A1 2.11280 0.01046 0.00000 0.03501 0.03513 2.14793
    A2 2.08520 -0.01317 0.00000 -0.06299 -0.06305 2.02214
    A3 2.08520 0.00271 0.00000 0.02798 0.02792 2.11312
    A4 2.00459 -0.00451 0.00000 -0.02459 -0.02473 1.97986
    A5 2.14882 -0.00191 0.00000 -0.00343 -0.00337 2.14545
    A6 2.12977 0.00642 0.00000 0.02803 0.02810 2.15787
    A7 2.21606 0.00322 0.00000 0.01379 0.01355 2.22961
    A8 2.03356 -0.00373 0.00000 -0.01901 -0.01889 2.01467
    A9 2.03356 0.00050 0.00000 0.00522 0.00534 2.03890
   A10 2.00504 -0.00031 0.00000 0.00545 0.00532 2.01035
   A11 2.08266 0.00427 0.00000 0.01282 0.01288 2.09554
   A12 2.19549 -0.00396 0.00000 -0.01827 -0.01820 2.17729
   A13 2.08692 -0.01128 0.00000 -0.03747 -0.03733 2.04959
   A14 2.08135 -0.00105 0.00000 -0.00656 -0.00662 2.07472
   A15 2.11491 0.01233 0.00000 0.04403 0.04396 2.15887
   A16 2.14088 0.00242 0.00000 0.00788 0.00812 2.14900
   A17 2.07115 -0.01053 0.00000 -0.05732 -0.05744 2.01371
   A18 2.07115 0.00811 0.00000 0.04944 0.04932 2.12047
   A19 1.91063 0.00328 0.00000 0.01789 0.01777 1.92841
   A20 1.91063 0.00285 0.00000 0.01507 0.01497 1.92561
   A21 1.91063 0.00178 0.00000 0.01234 0.01219 1.92282
   A22 1.91063 -0.00400 0.00000 -0.02727 -0.02733 1.88330
   A23 1.91063 -0.00198 0.00000 -0.00886 -0.00902 1.90162
   A24 1.91063 -0.00192 0.00000 -0.00917 -0.00930 1.90133
    D1 0.00694 0.00002 0.00000 -0.00074 -0.00082 0.00612
    D2 -3.13247 -0.00015 0.00000 -0.00496 -0.00494 -3.13741
    D3 -3.13465 -0.00003 0.00000 -0.00158 -0.00167 -3.13631
    D4 0.00913 -0.00020 0.00000 -0.00580 -0.00578 0.00334
    D5 0.00087 -0.00013 0.00000 -0.00349 -0.00356 -0.00269
    D6 -3.14072 -0.00009 0.00000 -0.00166 -0.00177 3.14070
    D7 -3.14072 -0.00008 0.00000 -0.00266 -0.00267 3.13979
    D8 0.00087 -0.00003 0.00000 -0.00083 -0.00088 -0.00001
    D9 -0.00469 0.00005 0.00000 0.00108 0.00110 -0.00359
   D10 3.13690 -0.00002 0.00000 -0.00002 0.00003 3.13693
   D11 3.13474 0.00020 0.00000 0.00520 0.00521 3.13995
   D12 -0.00685 0.00014 0.00000 0.00411 0.00414 -0.00271
   D13 -0.00491 0.00006 0.00000 0.00260 0.00269 -0.00222
   D14 3.13733 -0.00009 0.00000 -0.00109 -0.00108 3.13625
   D15 3.13668 0.00013 0.00000 0.00370 0.00377 3.14045
   D16 -0.00427 -0.00002 0.00000 0.00000 0.00001 -0.00426
   D17 0.01273 -0.00028 0.00000 -0.00694 -0.00694 0.00579
   D18 -3.12597 -0.00036 0.00000 -0.00932 -0.00928 -3.13526
   D19 -3.12956 -0.00012 0.00000 -0.00295 -0.00296 -3.13252
   D20 0.01492 -0.00020 0.00000 -0.00533 -0.00530 0.00962
   D21 -0.01123 0.00030 0.00000 0.00758 0.00756 -0.00367
   D22 3.13036 0.00026 0.00000 0.00575 0.00566 3.13602
   D23 3.12742 0.00036 0.00000 0.00992 0.00993 3.13735
   D24 -0.01417 0.00032 0.00000 0.00809 0.00803 -0.00614
   D25 -1.05389 0.00065 0.00000 0.00945 0.00953 -1.04436
   D26 1.04051 -0.00050 0.00000 -0.00377 -0.00375 1.03675
   D27 3.13490 -0.00002 0.00000 0.00179 0.00181 3.13671
   D28 2.09064 0.00061 0.00000 0.00717 0.00717 2.09781
   D29 -2.09815 -0.00054 0.00000 -0.00605 -0.00611 -2.10426
   D30 -0.00376 -0.00006 0.00000 -0.00049 -0.00055 -0.00430
         Item Value Threshold Converged?
 Maximum Force 0.060419 0.000450 NO
 RMS Force 0.011205 0.000300 NO
 Maximum Displacement 0.126640 0.001800 NO
 RMS Displacement 0.031985 0.001200 NO
 Predicted change in Energy=-7.548617D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link 103 at Mon Jun 27 17:08:02 2005, MaxMem= 131072000 cpu: 0.1
 (Enter /export/home/ak2328/gdvd01+/gdv/l202.exe)
                          Input orientation:
 ---------------------------------------------------------------------
 Center Atomic Atomic Coordinates (Angstroms)
 Number Number Type X Y Z
 ---------------------------------------------------------------------
    1 7 0 -1.615618 0.931839 -1.909419
    2 6 0 -1.309386 1.693381 -3.000112
    3 7 0 0.005588 1.624149 -3.358615
    4 6 0 1.011718 0.895149 -2.750777
    5 6 0 0.599391 0.117694 -1.590630
    6 6 0 -0.684605 0.176496 -1.236643
    7 8 0 -2.120130 2.352479 -3.580680
    8 8 0 2.128539 0.931117 -3.188234
    9 1 0 -1.059860 -0.373896 -0.395917
   10 6 0 1.633879 -0.703457 -0.857796
   11 1 0 2.076492 -1.435780 -1.521771
   12 1 0 2.427719 -0.065969 -0.488590
   13 1 0 1.177731 -1.217941 -0.020285
   14 1 0 0.261608 2.167063 -4.156063
   15 1 0 -2.566292 0.952090 -1.619530
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1 2 3 4 5
     1 N 0.000000
     2 C 1.365041 0.000000
     3 N 2.282055 1.364725 0.000000
     4 C 2.759008 2.467158 1.383187 0.000000
     5 C 2.381328 2.848309 2.397453 1.456157 0.000000
     6 C 1.374757 2.408551 2.659855 2.384654 1.333195
     7 O 2.250747 1.195313 2.257976 3.552608 4.043558
     8 O 3.956524 3.526438 2.239697 1.199979 2.356330
     9 H 2.074728 3.334326 3.728933 3.383383 2.102883
    10 C 3.786731 4.358574 3.784597 2.554604 1.510463
    11 H 4.403131 4.841623 4.126234 2.842082 2.144726
    12 H 4.400335 4.834151 4.118283 2.836599 2.142663
    13 H 3.999147 4.851899 4.538264 3.456631 2.141117
    14 H 3.177604 2.007142 0.998111 2.038445 3.300827
    15 H 0.994096 2.008814 3.176578 3.753015 3.273927
                    6 7 8 9 10
     6 C 0.000000
     7 O 3.505730 0.000000
     8 O 3.505986 4.497274 0.000000
     9 H 1.072646 4.324350 4.434634 0.000000
    10 C 2.508627 5.553866 2.889198 2.752848 0.000000
    11 H 3.210044 6.016780 2.895170 3.497406 1.083082
    12 H 3.210130 6.007731 2.893400 3.502373 1.082999
    13 H 2.625315 6.024964 3.944412 2.420811 1.083600
    14 H 3.657962 2.457259 2.439198 4.726674 4.582748
    15 H 2.070964 2.450767 4.950021 2.350489 4.578483
                   11 12 13 14 15
    11 H 0.000000
    12 H 1.751344 0.000000
    13 H 1.763430 1.763185 0.000000
    14 H 4.818067 4.809243 5.422379 0.000000
    15 H 5.221773 5.220691 4.613493 3.988381 0.000000
 Stoichiometry C5H6N2O2
 Framework group C1[X(C5H6N2O2)]
 Deg. of freedom 39
 Full point group C1 NOp 1
 Largest Abelian subgroup C1 NOp 1
 Largest concise Abelian subgroup C1 NOp 1
                         Standard orientation:
 ---------------------------------------------------------------------
 Center Atomic Atomic Coordinates (Angstroms)
 Number Number Type X Y Z
 ---------------------------------------------------------------------
    1 7 0 -1.107635 -1.234730 -0.004838
    2 6 0 -1.658307 0.014291 0.001742
    3 7 0 -0.731582 1.016118 0.001457
    4 6 0 0.646292 0.895023 -0.000635
    5 6 0 1.148200 -0.471900 0.000164
    6 6 0 0.249145 -1.456325 -0.004071
    7 8 0 -2.838461 0.204020 0.005257
    8 8 0 1.336075 1.876919 -0.006151
    9 1 0 0.546632 -2.486881 -0.008872
   10 6 0 2.641228 -0.700654 0.006391
   11 1 0 3.096962 -0.253298 -0.868392
   12 1 0 3.087637 -0.247546 0.882917
   13 1 0 2.856483 -1.762647 0.011221
   14 1 0 -1.102218 1.942862 0.001979
   15 1 0 -1.751242 -1.992340 -0.009577
 ---------------------------------------------------------------------
 Rotational constants (GHZ): 3.2630067 1.4279234 0.9993433
 Leave Link 202 at Mon Jun 27 17:08:05 2005, MaxMem= 131072000 cpu: 0.1
 (Enter /export/home/ak2328/gdvd01+/gdv/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 There are 147 symmetry adapted basis functions of A symmetry.
 Integral buffers will be 262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
   147 basis functions, 276 primitive gaussians, 147 cartesian basis functions
    33 alpha electrons 33 beta electrons
       nuclear repulsion energy 443.5957137914 Hartrees.
 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
 ScaDFX= 1.000000 1.000000 1.000000 1.000000
 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F
 Omega= 0.000000 0.000000 0.000000
 Leave Link 301 at Mon Jun 27 17:08:08 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l302.exe)
 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
         NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
 One-electron integrals computed using PRISM.
 NBasis= 147 RedAO= T NBF= 147
 NBsUse= 147 1.00D-06 NBFU= 147
 Leave Link 302 at Mon Jun 27 17:08:11 2005, MaxMem= 131072000 cpu: 0.3
 (Enter /export/home/ak2328/gdvd01+/gdv/l303.exe)
 DipDrv: MaxL=1.
 Leave Link 303 at Mon Jun 27 17:08:14 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l401.exe)
 Initial guess read from the read-write file:
 Guess basis will be translated and rotated to current coordinates.
 Initial guess 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) (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) (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) (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 of the initial guess is 1-A.
 Generating alternative initial guess.
 Harris functional with IExCor= 205 diagonalized for initial guess.
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
 ScaDFX= 1.000000 1.000000 1.000000 1.000000
 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000.
 Petite list used in FoFCou.
 Harris En= -451.990337911841
 Leave Link 401 at Mon Jun 27 17:08:20 2005, MaxMem= 131072000 cpu: 3.5
 (Enter /export/home/ak2328/gdvd01+/gdv/l502.exe)
 Closed shell SCF:
 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.
 Using DIIS extrapolation, IDIIS= 1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 integrals in memory in canonical form, NReq= 60869787.
 IEnd= 88947 IEndB= 88947 NGot= 131072000 MDV= 71850555
 LenX= 71850555
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

 Cycle 1 Pass 1 IDiag 1:
 E= -451.505413331926
 DIIS: error= 2.27D-03 at cycle 1 NSaved= 1.
 NSaved= 1 IEnMin= 1 EnMin= -451.505413331926 IErMin= 1 ErrMin= 2.27D-03
 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 2.85D-03 BMatP= 2.85D-03
 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02
 Coeff-Com: 0.100D+01
 Coeff-En: 0.100D+01
 Coeff: 0.100D+01
 Gap= 0.465 Goal= None Shift= 0.000
 GapD= 0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.99D-04 MaxDP=9.82D-03 OVMax= 9.32D-03

 Cycle 2 Pass 1 IDiag 1:
 E= -451.508879419571 Delta-E= -0.003466087645 Rises=F Damp=F
 DIIS: error= 8.61D-04 at cycle 2 NSaved= 2.
 NSaved= 2 IEnMin= 2 EnMin= -451.508879419571 IErMin= 2 ErrMin= 8.61D-04
 ErrMax= 8.61D-04 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 2.85D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.61D-03
 Coeff-Com: -0.167D-01 0.102D+01
 Coeff-En: 0.000D+00 0.100D+01
 Coeff: -0.165D-01 0.102D+01
 Gap= 0.464 Goal= None Shift= 0.000
 RMSDP=1.75D-04 MaxDP=3.61D-03 DE=-3.47D-03 OVMax= 5.20D-03

 Cycle 3 Pass 1 IDiag 1:
 E= -451.509192141054 Delta-E= -0.000312721483 Rises=F Damp=F
 DIIS: error= 7.45D-04 at cycle 3 NSaved= 3.
 NSaved= 3 IEnMin= 3 EnMin= -451.509192141054 IErMin= 3 ErrMin= 7.45D-04
 ErrMax= 7.45D-04 EMaxC= 1.00D-01 BMatC= 8.72D-05 BMatP= 2.71D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.45D-03
 Coeff-Com: -0.105D+00 0.332D+00 0.774D+00
 Coeff-En: 0.000D+00 0.000D+00 0.100D+01
 Coeff: -0.104D+00 0.329D+00 0.775D+00
 Gap= 0.465 Goal= None Shift= 0.000
 RMSDP=7.50D-05 MaxDP=1.94D-03 DE=-3.13D-04 OVMax= 1.85D-03

 Cycle 4 Pass 1 IDiag 1:
 E= -451.509271144868 Delta-E= -0.000079003814 Rises=F Damp=F
 DIIS: error= 2.67D-04 at cycle 4 NSaved= 4.
 NSaved= 4 IEnMin= 4 EnMin= -451.509271144868 IErMin= 4 ErrMin= 2.67D-04
 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 8.72D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03
 Coeff-Com: -0.166D-01-0.147D-01 0.117D+00 0.914D+00
 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff: -0.166D-01-0.147D-01 0.117D+00 0.914D+00
 Gap= 0.465 Goal= None Shift= 0.000
 RMSDP=2.32D-05 MaxDP=6.17D-04 DE=-7.90D-05 OVMax= 9.06D-04

 Cycle 5 Pass 1 IDiag 1:
 E= -451.509277908426 Delta-E= -0.000006763558 Rises=F Damp=F
 DIIS: error= 7.40D-05 at cycle 5 NSaved= 5.
 NSaved= 5 IEnMin= 5 EnMin= -451.509277908426 IErMin= 5 ErrMin= 7.40D-05
 ErrMax= 7.40D-05 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 3.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.111D-01-0.378D-01-0.102D+00 0.144D+00 0.985D+00
 Coeff: 0.111D-01-0.378D-01-0.102D+00 0.144D+00 0.985D+00
 Gap= 0.465 Goal= None Shift= 0.000
 RMSDP=1.14D-05 MaxDP=2.23D-04 DE=-6.76D-06 OVMax= 4.78D-04

 Cycle 6 Pass 1 IDiag 1:
 E= -451.509279330907 Delta-E= -0.000001422481 Rises=F Damp=F
 DIIS: error= 2.87D-05 at cycle 6 NSaved= 6.
 NSaved= 6 IEnMin= 6 EnMin= -451.509279330907 IErMin= 6 ErrMin= 2.87D-05
 ErrMax= 2.87D-05 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 8.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.202D-02 0.271D-02-0.230D-01-0.776D-01-0.589D-01 0.115D+01
 Coeff: 0.202D-02 0.271D-02-0.230D-01-0.776D-01-0.589D-01 0.115D+01
 Gap= 0.465 Goal= None Shift= 0.000
 RMSDP=5.15D-06 MaxDP=1.34D-04 DE=-1.42D-06 OVMax= 2.98D-04

 Cycle 7 Pass 1 IDiag 1:
 E= -451.509279583518 Delta-E= -0.000000252611 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle 7 NSaved= 7.
 NSaved= 7 IEnMin= 7 EnMin= -451.509279583518 IErMin= 7 ErrMin= 1.23D-05
 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 8.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-02 0.614D-02 0.104D-01-0.193D-01-0.167D+00 0.111D+00
 Coeff-Com: 0.106D+01
 Coeff: -0.141D-02 0.614D-02 0.104D-01-0.193D-01-0.167D+00 0.111D+00
 Coeff: 0.106D+01
 Gap= 0.465 Goal= None Shift= 0.000
 RMSDP=2.38D-06 MaxDP=5.94D-05 DE=-2.53D-07 OVMax= 1.05D-04

 Cycle 8 Pass 1 IDiag 1:
 E= -451.509279625403 Delta-E= -0.000000041885 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle 8 NSaved= 8.
 NSaved= 8 IEnMin= 8 EnMin= -451.509279625403 IErMin= 8 ErrMin= 3.67D-06
 ErrMax= 3.67D-06 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 1.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.541D-03 0.623D-03 0.511D-02 0.128D-01-0.230D-01-0.172D+00
 Coeff-Com: 0.201D+00 0.975D+00
 Coeff: -0.541D-03 0.623D-03 0.511D-02 0.128D-01-0.230D-01-0.172D+00
 Coeff: 0.201D+00 0.975D+00
 Gap= 0.465 Goal= None Shift= 0.000
 RMSDP=9.68D-07 MaxDP=1.95D-05 DE=-4.19D-08 OVMax= 5.06D-05

 Cycle 9 Pass 1 IDiag 1:
 E= -451.509279631002 Delta-E= -0.000000005599 Rises=F Damp=F
 DIIS: error= 8.13D-07 at cycle 9 NSaved= 9.
 NSaved= 9 IEnMin= 9 EnMin= -451.509279631002 IErMin= 9 ErrMin= 8.13D-07
 ErrMax= 8.13D-07 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 2.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.158D-03-0.744D-03-0.115D-02 0.302D-02 0.188D-01-0.196D-01
 Coeff-Com: -0.129D+00 0.537D-01 0.107D+01
 Coeff: 0.158D-03-0.744D-03-0.115D-02 0.302D-02 0.188D-01-0.196D-01
 Coeff: -0.129D+00 0.537D-01 0.107D+01
 Gap= 0.465 Goal= None Shift= 0.000
 RMSDP=3.55D-07 MaxDP=7.88D-06 DE=-5.60D-09 OVMax= 1.36D-05

 Cycle 10 Pass 1 IDiag 1:
 E= -451.509279631544 Delta-E= -0.000000000542 Rises=F Damp=F
 DIIS: error= 2.45D-07 at cycle 10 NSaved= 10.
 NSaved=10 IEnMin=10 EnMin= -451.509279631544 IErMin=10 ErrMin= 2.45D-07
 ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 2.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.870D-04-0.230D-03-0.707D-03-0.820D-03 0.599D-02 0.138D-01
 Coeff-Com: -0.473D-01-0.869D-01 0.175D+00 0.941D+00
 Coeff: 0.870D-04-0.230D-03-0.707D-03-0.820D-03 0.599D-02 0.138D-01
 Coeff: -0.473D-01-0.869D-01 0.175D+00 0.941D+00
 Gap= 0.465 Goal= None Shift= 0.000
 RMSDP=9.34D-08 MaxDP=1.74D-06 DE=-5.42D-10 OVMax= 3.71D-06

 Cycle 11 Pass 1 IDiag 1:
 E= -451.509279631585 Delta-E= -0.000000000041 Rises=F Damp=F
 DIIS: error= 7.24D-08 at cycle 11 NSaved= 11.
 NSaved=11 IEnMin=11 EnMin= -451.509279631585 IErMin=11 ErrMin= 7.24D-08
 ErrMax= 7.24D-08 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 2.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-04 0.519D-04 0.924D-04-0.315D-03-0.134D-02 0.231D-02
 Coeff-Com: 0.970D-02-0.348D-02-0.853D-01 0.834D-02 0.107D+01
 Coeff: -0.101D-04 0.519D-04 0.924D-04-0.315D-03-0.134D-02 0.231D-02
 Coeff: 0.970D-02-0.348D-02-0.853D-01 0.834D-02 0.107D+01
 Gap= 0.465 Goal= None Shift= 0.000
 RMSDP=1.84D-08 MaxDP=4.57D-07 DE=-4.12D-11 OVMax= 1.10D-06

 Cycle 12 Pass 1 IDiag 1:
 E= -451.509279631589 Delta-E= -0.000000000004 Rises=F Damp=F
 DIIS: error= 3.78D-08 at cycle 12 NSaved= 12.
 NSaved=12 IEnMin=12 EnMin= -451.509279631589 IErMin=12 ErrMin= 3.78D-08
 ErrMax= 3.78D-08 EMaxC= 1.00D-01 BMatC= 3.22D-13 BMatP= 1.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-04 0.345D-04 0.102D-03 0.130D-04-0.888D-03-0.123D-02
 Coeff-Com: 0.652D-02 0.876D-02-0.351D-01-0.112D+00 0.184D+00 0.950D+00
 Coeff: -0.117D-04 0.345D-04 0.102D-03 0.130D-04-0.888D-03-0.123D-02
 Coeff: 0.652D-02 0.876D-02-0.351D-01-0.112D+00 0.184D+00 0.950D+00
 Gap= 0.465 Goal= None Shift= 0.000
 RMSDP=8.72D-09 MaxDP=1.50D-07 DE=-3.87D-12 OVMax= 4.49D-07

 SCF Done: E(RHF) = -451.509279632 A.U. after 12 cycles
             Convg = 0.8721D-08 -V/T = 2.0016
             S**2 = 0.0000
 KE= 4.507776785606D+02 PE=-1.945908095740D+03 EE= 6.000254237560D+02
 Leave Link 502 at Mon Jun 27 17:08:48 2005, MaxMem= 131072000 cpu: 25.1
 (Enter /export/home/ak2328/gdvd01+/gdv/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number 0.
 Leave Link 701 at Mon Jun 27 17:08:51 2005, MaxMem= 131072000 cpu: 0.4
 (Enter /export/home/ak2328/gdvd01+/gdv/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link 702 at Mon Jun 27 17:08:54 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT= 0.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
 Leave Link 703 at Mon Jun 27 17:09:39 2005, MaxMem= 131072000 cpu: 42.3
 (Enter /export/home/ak2328/gdvd01+/gdv/l716.exe)
 Dipole = 4.21738293D-01-1.79072063D+00-1.57667593D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center Atomic Forces (Hartrees/Bohr)
 Number Number X Y Z
 -------------------------------------------------------------------
    1 7 0.000783612 -0.002201999 0.002651281
    2 6 -0.005799941 0.002206774 -0.001303042
    3 7 -0.000021673 0.001983465 -0.002235298
    4 6 0.013506901 0.002805336 -0.009143105
    5 6 -0.004768048 -0.005955311 0.009663573
    6 6 0.004378595 -0.001785868 0.000582300
    7 8 0.000531452 0.000262509 -0.000521400
    8 8 -0.005541437 -0.000415381 0.002992614
    9 1 -0.001786105 0.000585283 0.000130764
   10 6 -0.004583139 0.004211578 -0.004120398
   11 1 0.001007829 -0.000385301 0.000481293
   12 1 0.001058068 -0.000761533 0.000365548
   13 1 0.000959378 -0.000549414 0.000366102
   14 1 0.001152048 -0.000198406 -0.000101733
   15 1 -0.000877540 0.000198269 0.000191501
 -------------------------------------------------------------------
 Cartesian Forces: Max 0.013506901 RMS 0.003700917
 Leave Link 716 at Mon Jun 27 17:09:41 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal Forces: Max 0.008735460 RMS 0.001843100
 Search for a local minimum.
 Step number 2 out of a maximum of 79
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points 1 2
 Trust test= 1.07D+00 RLast= 1.92D-01 DXMaxT set to 4.24D-01
     Eigenvalues --- 0.00237 0.01427 0.01809 0.01900 0.01940
     Eigenvalues --- 0.01986 0.02004 0.02044 0.02392 0.02578
     Eigenvalues --- 0.07053 0.07081 0.15375 0.16000 0.16000
     Eigenvalues --- 0.16000 0.16000 0.16280 0.22284 0.23300
     Eigenvalues --- 0.24482 0.24838 0.25000 0.25366 0.27892
     Eigenvalues --- 0.36635 0.37230 0.37230 0.37238 0.38043
     Eigenvalues --- 0.45382 0.47567 0.47688 0.48910 0.50106
     Eigenvalues --- 0.50200 0.56389 0.86455 0.958031000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step: Lambda=-5.94781365D-04.
 Quartic linear search produced a step of 0.09066.
 Iteration 1 RMS(Cart)= 0.00830295 RMS(Int)= 0.00006606
 Iteration 2 RMS(Cart)= 0.00006927 RMS(Int)= 0.00001674
 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001674
 Variable Old X -DE/DX Delta X Delta X Delta X New X
                                 (Linear) (Quad) (Total)
    R1 2.57955 0.00422 -0.00381 0.01196 0.00814 2.58770
    R2 2.59791 0.00127 0.00050 0.00186 0.00236 2.60028
    R3 1.87857 0.00090 -0.00101 0.00270 0.00169 1.88026
    R4 2.57896 0.00488 -0.00133 0.01187 0.01053 2.58949
    R5 2.25881 0.00004 -0.00492 0.00299 -0.00193 2.25689
    R6 2.61384 0.00359 0.00151 0.00741 0.00892 2.62276
    R7 1.88616 0.00027 -0.00032 0.00082 0.00050 1.88665
    R8 2.75174 0.00874 0.00396 0.02095 0.02491 2.77665
    R9 2.26763 -0.00626 -0.00606 -0.00403 -0.01009 2.25754
   R10 2.51937 -0.00179 -0.00076 -0.00333 -0.00408 2.51529
   R11 2.85436 -0.00385 -0.00506 -0.01115 -0.01621 2.83815
   R12 2.02701 0.00043 0.00045 0.00095 0.00140 2.02841
   R13 2.04673 0.00038 0.00224 -0.00038 0.00186 2.04858
   R14 2.04657 0.00045 0.00223 -0.00016 0.00207 2.04864
   R15 2.04771 0.00014 0.00233 -0.00114 0.00119 2.04890
    A1 2.14793 0.00151 0.00318 0.00366 0.00685 2.15477
    A2 2.02214 -0.00091 -0.00572 0.00041 -0.00531 2.01683
    A3 2.11312 -0.00059 0.00253 -0.00407 -0.00154 2.11158
    A4 1.97986 -0.00064 -0.00224 -0.00038 -0.00264 1.97722
    A5 2.14545 0.00121 -0.00031 0.00510 0.00479 2.15024
    A6 2.15787 -0.00057 0.00255 -0.00470 -0.00216 2.15571
    A7 2.22961 -0.00051 0.00123 -0.00119 0.00003 2.22964
    A8 2.01467 0.00133 -0.00171 0.00880 0.00709 2.02176
    A9 2.03890 -0.00082 0.00048 -0.00760 -0.00712 2.03179
   A10 2.01035 -0.00159 0.00048 -0.00599 -0.00551 2.00484
   A11 2.09554 0.00163 0.00117 0.00564 0.00680 2.10234
   A12 2.17729 -0.00004 -0.00165 0.00037 -0.00129 2.17599
   A13 2.04959 0.00133 -0.00338 0.00726 0.00388 2.05347
   A14 2.07472 -0.00307 -0.00060 -0.01248 -0.01308 2.06164
   A15 2.15887 0.00175 0.00399 0.00522 0.00920 2.16807
   A16 2.14900 -0.00009 0.00074 -0.00334 -0.00259 2.14641
   A17 2.01371 -0.00181 -0.00521 -0.00700 -0.01222 2.00150
   A18 2.12047 0.00189 0.00447 0.01034 0.01481 2.13528
   A19 1.92841 0.00094 0.00161 0.00448 0.00605 1.93446
   A20 1.92561 0.00124 0.00136 0.00708 0.00840 1.93401
   A21 1.92282 0.00126 0.00110 0.00850 0.00954 1.93237
   A22 1.88330 -0.00140 -0.00248 -0.00918 -0.01168 1.87162
   A23 1.90162 -0.00104 -0.00082 -0.00586 -0.00672 1.89489
   A24 1.90133 -0.00110 -0.00084 -0.00568 -0.00658 1.89475
    D1 0.00612 -0.00010 -0.00007 -0.00503 -0.00511 0.00101
    D2 -3.13741 0.00002 -0.00045 0.00175 0.00131 -3.13609
    D3 -3.13631 -0.00012 -0.00015 -0.00582 -0.00598 3.14089
    D4 0.00334 -0.00001 -0.00052 0.00096 0.00045 0.00379
    D5 -0.00269 0.00002 -0.00032 0.00208 0.00175 -0.00093
    D6 3.14070 -0.00005 -0.00016 -0.00094 -0.00109 3.13961
    D7 3.13979 0.00005 -0.00024 0.00292 0.00267 -3.14072
    D8 -0.00001 -0.00002 -0.00008 -0.00011 -0.00017 -0.00018
    D9 -0.00359 0.00012 0.00010 0.00606 0.00616 0.00256
   D10 3.13693 0.00011 0.00000 0.00570 0.00570 -3.14056
   D11 3.13995 0.00001 0.00047 -0.00079 -0.00030 3.13965
   D12 -0.00271 0.00000 0.00037 -0.00115 -0.00076 -0.00347
   D13 -0.00222 -0.00005 0.00024 -0.00365 -0.00341 -0.00563
   D14 3.13625 0.00009 -0.00010 0.00584 0.00577 -3.14117
   D15 3.14045 -0.00003 0.00034 -0.00329 -0.00296 3.13750
   D16 -0.00426 0.00010 0.00000 0.00620 0.00622 0.00196
   D17 0.00579 -0.00003 -0.00063 0.00003 -0.00060 0.00519
   D18 -3.13526 -0.00005 -0.00084 -0.00006 -0.00089 -3.13615
   D19 -3.13252 -0.00018 -0.00027 -0.00998 -0.01023 3.14044
   D20 0.00962 -0.00019 -0.00048 -0.01006 -0.01052 -0.00090
   D21 -0.00367 0.00004 0.00068 0.00062 0.00131 -0.00236
   D22 3.13602 0.00011 0.00051 0.00381 0.00434 3.14036
   D23 3.13735 0.00006 0.00090 0.00071 0.00161 3.13896
   D24 -0.00614 0.00013 0.00073 0.00389 0.00464 -0.00150
   D25 -1.04436 0.00018 0.00086 0.00410 0.00498 -1.03939
   D26 1.03675 -0.00018 -0.00034 0.00004 -0.00032 1.03643
   D27 3.13671 0.00005 0.00016 0.00299 0.00317 3.13988
   D28 2.09781 0.00016 0.00065 0.00401 0.00467 2.10248
   D29 -2.10426 -0.00019 -0.00055 -0.00005 -0.00063 -2.10489
   D30 -0.00430 0.00004 -0.00005 0.00290 0.00286 -0.00144
         Item Value Threshold Converged?
 Maximum Force 0.008735 0.000450 NO
 RMS Force 0.001843 0.000300 NO
 Maximum Displacement 0.033982 0.001800 NO
 RMS Displacement 0.008295 0.001200 NO
 Predicted change in Energy=-3.662701D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link 103 at Mon Jun 27 17:09:44 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l202.exe)
                          Input orientation:
 ---------------------------------------------------------------------
 Center Atomic Atomic Coordinates (Angstroms)
 Number Number Type X Y Z
 ---------------------------------------------------------------------
    1 7 0 -1.616163 0.930315 -1.907074
    2 6 0 -1.313992 1.692061 -3.004139
    3 7 0 0.006845 1.625348 -3.362830
    4 6 0 1.016919 0.894184 -2.753374
    5 6 0 0.594203 0.112825 -1.583012
    6 6 0 -0.687701 0.173495 -1.229889
    7 8 0 -2.122568 2.351561 -3.585176
    8 8 0 2.132801 0.932168 -3.178260
    9 1 0 -1.077843 -0.367311 -0.388772
   10 6 0 1.631122 -0.700647 -0.862785
   11 1 0 2.079570 -1.429824 -1.527909
   12 1 0 2.430282 -0.067256 -0.494792
   13 1 0 1.191236 -1.224930 -0.021844
   14 1 0 0.269541 2.167905 -4.158678
   15 1 0 -2.567479 0.954520 -1.616526
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1 2 3 4 5
     1 N 0.000000
     2 C 1.369349 0.000000
     3 N 2.288330 1.370300 0.000000
     4 C 2.765981 2.476417 1.387907 0.000000
     5 C 2.378870 2.855661 2.408416 1.469339 0.000000
     6 C 1.376008 2.417901 2.672023 2.397108 1.331035
     7 O 2.256638 1.194294 2.260802 3.559806 4.049870
     8 O 3.958617 3.533856 2.243713 1.194640 2.362927
     9 H 2.068541 3.337203 3.740623 3.401579 2.110089
    10 C 3.780930 4.357080 3.781368 2.548540 1.501887
    11 H 4.401416 4.841661 4.122765 2.834078 2.142222
    12 H 4.400387 4.838555 4.118689 2.832518 2.141924
    13 H 4.010070 4.866116 4.548522 3.461544 2.140860
    14 H 3.187041 2.016672 0.998374 2.038582 3.311014
    15 H 0.994990 2.010140 3.182253 3.760847 3.271973
                    6 7 8 9 10
     6 C 0.000000
     7 O 3.514284 0.000000
     8 O 3.510978 4.504267 0.000000
     9 H 1.073387 4.324432 4.447260 0.000000
    10 C 2.505160 5.551357 2.877358 2.770251 0.000000
    11 H 3.212045 6.015744 2.881926 3.520770 1.084064
    12 H 3.212498 6.010790 2.878949 3.522530 1.084094
    13 H 2.635407 6.039033 3.937332 2.453337 1.084231
    14 H 3.670393 2.466743 2.441311 4.738666 4.576614
    15 H 2.071969 2.454638 4.952993 2.339580 4.575582
                   11 12 13 14 15
    11 H 0.000000
    12 H 1.745543 0.000000
    13 H 1.760498 1.760433 0.000000
    14 H 4.810488 4.805081 5.429019 0.000000
    15 H 5.223793 5.223019 4.628277 3.997939 0.000000
 Stoichiometry C5H6N2O2
 Framework group C1[X(C5H6N2O2)]
 Deg. of freedom 39
 Full point group C1 NOp 1
 Largest Abelian subgroup C1 NOp 1
 Largest concise Abelian subgroup C1 NOp 1
                         Standard orientation:
 ---------------------------------------------------------------------
 Center Atomic Atomic Coordinates (Angstroms)
 Number Number Type X Y Z
 ---------------------------------------------------------------------
    1 7 0 -1.107464 -1.235489 -0.002481
    2 6 0 -1.662877 0.016162 -0.000934
    3 7 0 -0.732113 1.021846 0.000102
    4 6 0 0.650434 0.900031 -0.003060
    5 6 0 1.148970 -0.482146 -0.000589
    6 6 0 0.249552 -1.463318 -0.001792
    7 8 0 -2.841562 0.208559 0.003957
    8 8 0 1.344004 1.872718 -0.001199
    9 1 0 0.530019 -2.499415 -0.001276
   10 6 0 2.635160 -0.698679 0.003454
   11 1 0 3.093023 -0.246958 -0.869188
   12 1 0 3.088434 -0.242756 0.876344
   13 1 0 2.868473 -1.757504 0.006700
   14 1 0 -1.096032 1.951529 0.002176
   15 1 0 -1.753854 -1.991917 -0.002639
 ---------------------------------------------------------------------
 Rotational constants (GHZ): 3.2531186 1.4258124 0.9973343
 Leave Link 202 at Mon Jun 27 17:09:47 2005, MaxMem= 131072000 cpu: 0.1
 (Enter /export/home/ak2328/gdvd01+/gdv/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 There are 147 symmetry adapted basis functions of A symmetry.
 Integral buffers will be 262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
   147 basis functions, 276 primitive gaussians, 147 cartesian basis functions
    33 alpha electrons 33 beta electrons
       nuclear repulsion energy 443.0948141237 Hartrees.
 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
 ScaDFX= 1.000000 1.000000 1.000000 1.000000
 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F
 Omega= 0.000000 0.000000 0.000000
 Leave Link 301 at Mon Jun 27 17:09:50 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l302.exe)
 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
         NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
 One-electron integrals computed using PRISM.
 NBasis= 147 RedAO= T NBF= 147
 NBsUse= 147 1.00D-06 NBFU= 147
 Leave Link 302 at Mon Jun 27 17:09:53 2005, MaxMem= 131072000 cpu: 0.3
 (Enter /export/home/ak2328/gdvd01+/gdv/l303.exe)
 DipDrv: MaxL=1.
 Leave Link 303 at Mon Jun 27 17:09:55 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l401.exe)
 Initial guess read from the read-write file:
 Guess basis will be translated and rotated to current coordinates.
 Initial guess 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) (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) (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) (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 of the initial guess is 1-A.
 Generating alternative initial guess.
 Harris functional with IExCor= 205 diagonalized for initial guess.
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
 ScaDFX= 1.000000 1.000000 1.000000 1.000000
 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000.
 Petite list used in FoFCou.
 Harris En= -451.989882196177
 Leave Link 401 at Mon Jun 27 17:10:02 2005, MaxMem= 131072000 cpu: 3.6
 (Enter /export/home/ak2328/gdvd01+/gdv/l502.exe)
 Closed shell SCF:
 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.
 Using DIIS extrapolation, IDIIS= 1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 integrals in memory in canonical form, NReq= 60869787.
 IEnd= 88947 IEndB= 88947 NGot= 131072000 MDV= 71850555
 LenX= 71850555
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

 Cycle 1 Pass 1 IDiag 1:
 E= -451.509341386071
 DIIS: error= 6.44D-04 at cycle 1 NSaved= 1.
 NSaved= 1 IEnMin= 1 EnMin= -451.509341386071 IErMin= 1 ErrMin= 6.44D-04
 ErrMax= 6.44D-04 EMaxC= 1.00D-01 BMatC= 2.03D-04 BMatP= 2.03D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03
 Coeff-Com: 0.100D+01
 Coeff-En: 0.100D+01
 Coeff: 0.100D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=1.48D-04 MaxDP=2.06D-03 OVMax= 2.93D-03

 Cycle 2 Pass 1 IDiag 1:
 E= -451.509608032684 Delta-E= -0.000266646613 Rises=F Damp=F
 DIIS: error= 2.91D-04 at cycle 2 NSaved= 2.
 NSaved= 2 IEnMin= 2 EnMin= -451.509608032684 IErMin= 2 ErrMin= 2.91D-04
 ErrMax= 2.91D-04 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.03D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03
 Coeff-Com: -0.325D-01 0.103D+01
 Coeff-En: 0.000D+00 0.100D+01
 Coeff: -0.324D-01 0.103D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=4.76D-05 MaxDP=1.12D-03 DE=-2.67D-04 OVMax= 1.71D-03

 Cycle 3 Pass 1 IDiag 1:
 E= -451.509632855508 Delta-E= -0.000024822824 Rises=F Damp=F
 DIIS: error= 2.40D-04 at cycle 3 NSaved= 3.
 NSaved= 3 IEnMin= 3 EnMin= -451.509632855508 IErMin= 3 ErrMin= 2.40D-04
 ErrMax= 2.40D-04 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 2.24D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03
 Coeff-Com: -0.134D+00 0.423D+00 0.712D+00
 Coeff-En: 0.000D+00 0.000D+00 0.100D+01
 Coeff: -0.134D+00 0.422D+00 0.713D+00
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=2.35D-05 MaxDP=5.44D-04 DE=-2.48D-05 OVMax= 5.02D-04

 Cycle 4 Pass 1 IDiag 1:
 E= -451.509641767441 Delta-E= -0.000008911934 Rises=F Damp=F
 DIIS: error= 3.45D-05 at cycle 4 NSaved= 4.
 NSaved= 4 IEnMin= 4 EnMin= -451.509641767441 IErMin= 4 ErrMin= 3.45D-05
 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 1.00D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.134D-01-0.898D-01-0.729D-01 0.115D+01
 Coeff: 0.134D-01-0.898D-01-0.729D-01 0.115D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=7.15D-06 MaxDP=9.72D-05 DE=-8.91D-06 OVMax= 3.95D-04

 Cycle 5 Pass 1 IDiag 1:
 E= -451.509642322016 Delta-E= -0.000000554575 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle 5 NSaved= 5.
 NSaved= 5 IEnMin= 5 EnMin= -451.509642322016 IErMin= 5 ErrMin= 1.29D-05
 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 1.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.121D-01-0.396D-01-0.759D-01 0.847D-01 0.102D+01
 Coeff: 0.121D-01-0.396D-01-0.759D-01 0.847D-01 0.102D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=2.81D-06 MaxDP=3.69D-05 DE=-5.55D-07 OVMax= 1.54D-04

 Cycle 6 Pass 1 IDiag 1:
 E= -451.509642413666 Delta-E= -0.000000091650 Rises=F Damp=F
 DIIS: error= 6.24D-06 at cycle 6 NSaved= 6.
 NSaved= 6 IEnMin= 6 EnMin= -451.509642413666 IErMin= 6 ErrMin= 6.24D-06
 ErrMax= 6.24D-06 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 3.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-02 0.148D-01 0.203D-02-0.179D+00 0.304D-01 0.113D+01
 Coeff: -0.161D-02 0.148D-01 0.203D-02-0.179D+00 0.304D-01 0.113D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=1.49D-06 MaxDP=2.52D-05 DE=-9.17D-08 OVMax= 9.55D-05

 Cycle 7 Pass 1 IDiag 1:
 E= -451.509642433925 Delta-E= -0.000000020258 Rises=F Damp=F
 DIIS: error= 2.27D-06 at cycle 7 NSaved= 7.
 NSaved= 7 IEnMin= 7 EnMin= -451.509642433925 IErMin= 7 ErrMin= 2.27D-06
 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 9.79D-10 BMatP= 5.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-02 0.762D-02 0.939D-02-0.277D-01-0.160D+00 0.161D+00
 Coeff-Com: 0.101D+01
 Coeff: -0.188D-02 0.762D-02 0.939D-02-0.277D-01-0.160D+00 0.161D+00
 Coeff: 0.101D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=5.82D-07 MaxDP=1.08D-05 DE=-2.03D-08 OVMax= 2.85D-05

 Cycle 8 Pass 1 IDiag 1:
 E= -451.509642436440 Delta-E= -0.000000002515 Rises=F Damp=F
 DIIS: error= 7.06D-07 at cycle 8 NSaved= 8.
 NSaved= 8 IEnMin= 8 EnMin= -451.509642436440 IErMin= 8 ErrMin= 7.06D-07
 ErrMax= 7.06D-07 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 9.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.696D-05-0.114D-02 0.939D-03 0.256D-01-0.379D-01-0.143D+00
 Coeff-Com: 0.188D+00 0.968D+00
 Coeff: -0.696D-05-0.114D-02 0.939D-03 0.256D-01-0.379D-01-0.143D+00
 Coeff: 0.188D+00 0.968D+00
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=2.14D-07 MaxDP=3.20D-06 DE=-2.52D-09 OVMax= 9.97D-06

 Cycle 9 Pass 1 IDiag 1:
 E= -451.509642436731 Delta-E= -0.000000000291 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle 9 NSaved= 9.
 NSaved= 9 IEnMin= 9 EnMin= -451.509642436731 IErMin= 9 ErrMin= 2.15D-07
 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 9.08D-12 BMatP= 1.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.175D-03-0.679D-03-0.956D-03 0.154D-02 0.168D-01-0.629D-02
 Coeff-Com: -0.112D+00-0.683D-01 0.117D+01
 Coeff: 0.175D-03-0.679D-03-0.956D-03 0.154D-02 0.168D-01-0.629D-02
 Coeff: -0.112D+00-0.683D-01 0.117D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=7.25D-08 MaxDP=1.22D-06 DE=-2.91D-10 OVMax= 2.93D-06

 Cycle 10 Pass 1 IDiag 1:
 E= -451.509642436762 Delta-E= -0.000000000031 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle 10 NSaved= 10.
 NSaved=10 IEnMin=10 EnMin= -451.509642436762 IErMin=10 ErrMin= 1.03D-07
 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 9.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.103D-05 0.118D-03-0.134D-03-0.269D-02 0.430D-02 0.153D-01
 Coeff-Com: -0.206D-01-0.108D+00 0.369D-01 0.107D+01
 Coeff: 0.103D-05 0.118D-03-0.134D-03-0.269D-02 0.430D-02 0.153D-01
 Coeff: -0.206D-01-0.108D+00 0.369D-01 0.107D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=2.12D-08 MaxDP=4.55D-07 DE=-3.12D-11 OVMax= 1.17D-06

 Cycle 11 Pass 1 IDiag 1:
 E= -451.509642436767 Delta-E= -0.000000000005 Rises=F Damp=F
 DIIS: error= 4.91D-08 at cycle 11 NSaved= 11.
 NSaved=11 IEnMin=11 EnMin= -451.509642436767 IErMin=11 ErrMin= 4.91D-08
 ErrMax= 4.91D-08 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 1.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-04 0.123D-03 0.167D-03-0.307D-03-0.285D-02 0.784D-03
 Coeff-Com: 0.202D-01 0.942D-02-0.192D+00-0.334D-01 0.120D+01
 Coeff: -0.308D-04 0.123D-03 0.167D-03-0.307D-03-0.285D-02 0.784D-03
 Coeff: 0.202D-01 0.942D-02-0.192D+00-0.334D-01 0.120D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=1.00D-08 MaxDP=2.73D-07 DE=-4.89D-12 OVMax= 6.63D-07

 Cycle 12 Pass 1 IDiag 1:
 E= -451.509642436767 Delta-E= 0.000000000000 Rises=F Damp=F
 DIIS: error= 1.80D-08 at cycle 12 NSaved= 12.
 NSaved=12 IEnMin=12 EnMin= -451.509642436767 IErMin=12 ErrMin= 1.80D-08
 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 2.83D-14 BMatP= 2.23D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.154D-05-0.235D-04 0.103D-04 0.384D-03-0.400D-03-0.229D-02
 Coeff-Com: 0.243D-02 0.135D-01 0.595D-02-0.152D+00-0.372D-01 0.117D+01
 Coeff: 0.154D-05-0.235D-04 0.103D-04 0.384D-03-0.400D-03-0.229D-02
 Coeff: 0.243D-02 0.135D-01 0.595D-02-0.152D+00-0.372D-01 0.117D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=3.73D-09 MaxDP=1.02D-07 DE=-3.41D-13 OVMax= 2.55D-07

 SCF Done: E(RHF) = -451.509642437 A.U. after 12 cycles
             Convg = 0.3730D-08 -V/T = 2.0017
             S**2 = 0.0000
 KE= 4.507435802963D+02 PE=-1.944885571367D+03 EE= 5.995375345103D+02
 Leave Link 502 at Mon Jun 27 17:10:29 2005, MaxMem= 131072000 cpu: 24.6
 (Enter /export/home/ak2328/gdvd01+/gdv/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number 0.
 Leave Link 701 at Mon Jun 27 17:10:32 2005, MaxMem= 131072000 cpu: 0.4
 (Enter /export/home/ak2328/gdvd01+/gdv/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link 702 at Mon Jun 27 17:10:35 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT= 0.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
 Leave Link 703 at Mon Jun 27 17:11:20 2005, MaxMem= 131072000 cpu: 41.9
 (Enter /export/home/ak2328/gdvd01+/gdv/l716.exe)
 Dipole = 4.21198872D-01-1.75736136D+00-4.59903079D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center Atomic Forces (Hartrees/Bohr)
 Number Number X Y Z
 -------------------------------------------------------------------
    1 7 -0.000671338 0.000836368 -0.001379423
    2 6 -0.000022547 0.000189902 0.001114479
    3 7 0.000296387 -0.000551259 -0.000202443
    4 6 -0.000361348 0.001235727 0.000152599
    5 6 -0.002000747 -0.000742407 0.001110051
    6 6 0.001460743 -0.000255575 -0.000041517
    7 8 -0.000217312 -0.000241073 -0.000222303
    8 8 0.000714069 -0.000277672 -0.000454827
    9 1 0.000151441 0.000076333 -0.000074535
   10 6 0.000410107 -0.000083563 -0.000116844
   11 1 0.000073266 -0.000033642 0.000094131
   12 1 0.000024613 -0.000109394 0.000024711
   13 1 0.000225614 -0.000055929 -0.000025104
   14 1 -0.000093805 0.000037392 -0.000039850
   15 1 0.000010859 -0.000025209 0.000060875
 -------------------------------------------------------------------
 Cartesian Forces: Max 0.002000747 RMS 0.000590737
 Leave Link 716 at Mon Jun 27 17:11:22 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal Forces: Max 0.001060224 RMS 0.000306034
 Search for a local minimum.
 Step number 3 out of a maximum of 79
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points 1 2 3
 Trust test= 9.91D-01 RLast= 5.66D-02 DXMaxT set to 4.24D-01
     Eigenvalues --- 0.00237 0.01434 0.01838 0.01903 0.01938
     Eigenvalues --- 0.01999 0.02006 0.02044 0.02392 0.02579
     Eigenvalues --- 0.06945 0.06999 0.15203 0.16000 0.16000
     Eigenvalues --- 0.16000 0.16116 0.16309 0.22300 0.22920
     Eigenvalues --- 0.23802 0.24821 0.25022 0.25374 0.28966
     Eigenvalues --- 0.35690 0.37230 0.37234 0.37247 0.37609
     Eigenvalues --- 0.45487 0.47625 0.47689 0.48857 0.50020
     Eigenvalues --- 0.50326 0.56722 0.88557 0.958761000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step: Lambda=-3.97612141D-05.
 Quartic linear search produced a step of 0.01495.
 Iteration 1 RMS(Cart)= 0.00460421 RMS(Int)= 0.00002508
 Iteration 2 RMS(Cart)= 0.00002582 RMS(Int)= 0.00001256
 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256
 Variable Old X -DE/DX Delta X Delta X Delta X New X
                                 (Linear) (Quad) (Total)
    R1 2.58770 -0.00080 0.00012 -0.00149 -0.00137 2.58633
    R2 2.60028 0.00106 0.00004 0.00221 0.00224 2.60252
    R3 1.88026 0.00001 0.00003 0.00006 0.00008 1.88034
    R4 2.58949 0.00019 0.00016 0.00076 0.00092 2.59041
    R5 2.25689 0.00012 -0.00003 -0.00005 -0.00008 2.25681
    R6 2.62276 -0.00013 0.00013 0.00013 0.00027 2.62304
    R7 1.88665 0.00003 0.00001 0.00007 0.00008 1.88673
    R8 2.77665 0.00082 0.00037 0.00309 0.00347 2.78011
    R9 2.25754 0.00082 -0.00015 0.00041 0.00026 2.25781
   R10 2.51529 -0.00099 -0.00006 -0.00193 -0.00199 2.51330
   R11 2.83815 0.00065 -0.00024 0.00159 0.00135 2.83950
   R12 2.02841 -0.00015 0.00002 -0.00035 -0.00033 2.02808
   R13 2.04858 0.00000 0.00003 0.00011 0.00013 2.04872
   R14 2.04864 -0.00004 0.00003 0.00003 0.00006 2.04870
   R15 2.04890 -0.00008 0.00002 -0.00013 -0.00012 2.04878
    A1 2.15477 0.00002 0.00010 0.00032 0.00043 2.15520
    A2 2.01683 0.00005 -0.00008 0.00007 -0.00001 2.01682
    A3 2.11158 -0.00007 -0.00002 -0.00039 -0.00041 2.11116
    A4 1.97722 0.00000 -0.00004 -0.00016 -0.00022 1.97700
    A5 2.15024 -0.00009 0.00007 -0.00018 -0.00014 2.15010
    A6 2.15571 0.00010 -0.00003 0.00040 0.00033 2.15605
    A7 2.22964 0.00001 0.00000 0.00014 0.00015 2.22979
    A8 2.02176 -0.00011 0.00011 -0.00044 -0.00034 2.02141
    A9 2.03179 0.00009 -0.00011 0.00031 0.00019 2.03198
   A10 2.00484 0.00003 -0.00008 0.00000 -0.00012 2.00471
   A11 2.10234 0.00005 0.00010 0.00050 0.00055 2.10288
   A12 2.17599 -0.00008 -0.00002 -0.00039 -0.00047 2.17553
   A13 2.05347 -0.00023 0.00006 -0.00086 -0.00080 2.05268
   A14 2.06164 -0.00061 -0.00020 -0.00299 -0.00318 2.05846
   A15 2.16807 0.00084 0.00014 0.00385 0.00398 2.17205
   A16 2.14641 0.00017 -0.00004 0.00061 0.00057 2.14698
   A17 2.00150 0.00001 -0.00018 -0.00029 -0.00048 2.00102
   A18 2.13528 -0.00018 0.00022 -0.00031 -0.00009 2.13518
   A19 1.93446 0.00010 0.00009 0.00081 0.00090 1.93535
   A20 1.93401 0.00007 0.00013 0.00076 0.00089 1.93489
   A21 1.93237 0.00027 0.00014 0.00220 0.00234 1.93471
   A22 1.87162 -0.00012 -0.00017 -0.00150 -0.00168 1.86995
   A23 1.89489 -0.00018 -0.00010 -0.00130 -0.00140 1.89349
   A24 1.89475 -0.00016 -0.00010 -0.00116 -0.00126 1.89349
    D1 0.00101 0.00006 -0.00008 0.00240 0.00232 0.00333
    D2 -3.13609 -0.00022 0.00002 -0.01171 -0.01169 3.13540
    D3 3.14089 0.00008 -0.00009 0.00400 0.00391 -3.13838
    D4 0.00379 -0.00019 0.00001 -0.01011 -0.01010 -0.00631
    D5 -0.00093 -0.00005 0.00003 -0.00142 -0.00140 -0.00233
    D6 3.13961 0.00002 -0.00002 0.00132 0.00130 3.14091
    D7 -3.14072 -0.00007 0.00004 -0.00311 -0.00307 3.13939
    D8 -0.00018 -0.00001 0.00000 -0.00036 -0.00037 -0.00055
    D9 0.00256 -0.00014 0.00009 -0.00757 -0.00748 -0.00492
   D10 -3.14056 -0.00013 0.00009 -0.00676 -0.00668 3.13595
   D11 3.13965 0.00013 0.00000 0.00659 0.00659 -3.13695
   D12 -0.00347 0.00014 -0.00001 0.00740 0.00739 0.00392
   D13 -0.00563 0.00020 -0.00005 0.01057 0.01052 0.00489
   D14 -3.14117 -0.00014 0.00009 -0.00721 -0.00713 3.13489
   D15 3.13750 0.00019 -0.00004 0.00976 0.00971 -3.13598
   D16 0.00196 -0.00015 0.00009 -0.00802 -0.00794 -0.00598
   D17 0.00519 -0.00017 -0.00001 -0.00830 -0.00831 -0.00311
   D18 -3.13615 -0.00018 -0.00001 -0.00899 -0.00900 3.13804
   D19 3.14044 0.00019 -0.00015 0.01034 0.01019 -3.13256
   D20 -0.00090 0.00017 -0.00016 0.00966 0.00950 0.00859
   D21 -0.00236 0.00011 0.00002 0.00445 0.00447 0.00210
   D22 3.14036 0.00004 0.00006 0.00150 0.00156 -3.14126
   D23 3.13896 0.00012 0.00002 0.00518 0.00520 -3.13902
   D24 -0.00150 0.00005 0.00007 0.00223 0.00230 0.00080
   D25 -1.03939 0.00003 0.00007 0.00259 0.00267 -1.03672
   D26 1.03643 -0.00001 0.00000 0.00173 0.00172 1.03816
   D27 3.13988 0.00001 0.00005 0.00223 0.00228 -3.14103
   D28 2.10248 0.00002 0.00007 0.00186 0.00193 2.10440
   D29 -2.10489 -0.00003 -0.00001 0.00099 0.00098 -2.10391
   D30 -0.00144 0.00000 0.00004 0.00150 0.00154 0.00010
         Item Value Threshold Converged?
 Maximum Force 0.001060 0.000450 NO
 RMS Force 0.000306 0.000300 NO
 Maximum Displacement 0.014274 0.001800 NO
 RMS Displacement 0.004602 0.001200 NO
 Predicted change in Energy=-1.999174D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link 103 at Mon Jun 27 17:11:25 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l202.exe)
                          Input orientation:
 ---------------------------------------------------------------------
 Center Atomic Atomic Coordinates (Angstroms)
 Number Number Type X Y Z
 ---------------------------------------------------------------------
    1 7 0 -1.616874 0.933566 -1.906629
    2 6 0 -1.314145 1.694948 -3.002889
    3 7 0 0.007064 1.626531 -3.361759
    4 6 0 1.018054 0.900178 -2.747760
    5 6 0 0.592944 0.114699 -1.578720
    6 6 0 -0.688292 0.176601 -1.227365
    7 8 0 -2.124911 2.344683 -3.591731
    8 8 0 2.132526 0.929878 -3.177374
    9 1 0 -1.080082 -0.364876 -0.387670
   10 6 0 1.631897 -0.702055 -0.863672
   11 1 0 2.081380 -1.427120 -1.532697
   12 1 0 2.431460 -0.070694 -0.492988
   13 1 0 1.195644 -1.232483 -0.024772
   14 1 0 0.268957 2.164450 -4.161064
   15 1 0 -2.568850 0.956109 -1.617971
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1 2 3 4 5
     1 N 0.000000
     2 C 1.368625 0.000000
     3 N 2.287964 1.370788 0.000000
     4 C 2.766128 2.477075 1.388051 0.000000
     5 C 2.379362 2.856997 2.410004 1.471173 0.000000
     6 C 1.377193 2.418586 2.672350 2.397245 1.329980
     7 O 2.255864 1.194250 2.261404 3.560493 4.051146
     8 O 3.958890 3.534871 2.244306 1.194779 2.364429
     9 H 2.069138 3.337219 3.740694 3.401847 2.108935
    10 C 3.783851 4.359018 3.781909 2.548283 1.502599
    11 H 4.403379 4.841318 4.119834 2.832553 2.143540
    12 H 4.404081 4.842174 4.121665 2.832721 2.143204
    13 H 4.017887 4.872174 4.552161 3.463300 2.143106
    14 H 3.186520 2.016931 0.998415 2.038862 3.312846
    15 H 0.995033 2.009520 3.182075 3.761042 3.272072
                    6 7 8 9 10
     6 C 0.000000
     7 O 3.514923 0.000000
     8 O 3.510979 4.505456 0.000000
     9 H 1.073212 4.324279 4.447436 0.000000
    10 C 2.507505 5.553245 2.875249 2.774004 0.000000
    11 H 3.215000 6.013235 2.874546 3.526229 1.084135
    12 H 3.214547 6.016376 2.880354 3.525416 1.084124
    13 H 2.642151 6.045279 3.936046 2.462390 1.084170
    14 H 3.670757 2.467231 2.442274 4.738765 4.576817
    15 H 2.072850 2.453763 4.953319 2.339887 4.578728
                   11 12 13 14 15
    11 H 0.000000
    12 H 1.744547 0.000000
    13 H 1.759617 1.759608 0.000000
    14 H 4.805472 4.809061 5.432018 0.000000
    15 H 5.226059 5.227142 4.636770 3.997569 0.000000
 Stoichiometry C5H6N2O2
 Framework group C1[X(C5H6N2O2)]
 Deg. of freedom 39
 Full point group C1 NOp 1
 Largest Abelian subgroup C1 NOp 1
 Largest concise Abelian subgroup C1 NOp 1
                         Standard orientation:
 ---------------------------------------------------------------------
 Center Atomic Atomic Coordinates (Angstroms)
 Number Number Type X Y Z
 ---------------------------------------------------------------------
    1 7 0 1.109216 -1.234540 0.000056
    2 6 0 1.663692 0.016732 -0.003029
    3 7 0 0.731856 1.022089 -0.002438
    4 6 0 -0.650764 0.899450 -0.004573
    5 6 0 -1.148938 -0.484806 -0.001312
    6 6 0 -0.248753 -1.463843 -0.000407
    7 8 0 2.842249 0.209589 0.003575
    8 8 0 -1.345521 1.871433 0.003181
    9 1 0 -0.527709 -2.500165 0.001631
   10 6 0 -2.636368 -0.697763 0.001350
   11 1 0 -3.090741 -0.240568 0.873053
   12 1 0 -3.092780 -0.244808 -0.871488
   13 1 0 -2.874765 -1.755393 0.004197
   14 1 0 1.095424 1.951951 0.000446
   15 1 0 1.756032 -1.990657 0.002611
 ---------------------------------------------------------------------
 Rotational constants (GHZ): 3.2548592 1.4244673 0.9968329
 Leave Link 202 at Mon Jun 27 17:11:28 2005, MaxMem= 131072000 cpu: 0.1
 (Enter /export/home/ak2328/gdvd01+/gdv/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 There are 147 symmetry adapted basis functions of A symmetry.
 Integral buffers will be 262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
   147 basis functions, 276 primitive gaussians, 147 cartesian basis functions
    33 alpha electrons 33 beta electrons
       nuclear repulsion energy 443.0120260748 Hartrees.
 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
 ScaDFX= 1.000000 1.000000 1.000000 1.000000
 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F
 Omega= 0.000000 0.000000 0.000000
 Leave Link 301 at Mon Jun 27 17:11:30 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l302.exe)
 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
         NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
 One-electron integrals computed using PRISM.
 NBasis= 147 RedAO= T NBF= 147
 NBsUse= 147 1.00D-06 NBFU= 147
 Leave Link 302 at Mon Jun 27 17:11:33 2005, MaxMem= 131072000 cpu: 0.3
 (Enter /export/home/ak2328/gdvd01+/gdv/l303.exe)
 DipDrv: MaxL=1.
 Leave Link 303 at Mon Jun 27 17:11:36 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l401.exe)
 Initial guess read from the read-write file:
 Guess basis will be translated and rotated to current coordinates.
 Initial guess 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) (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) (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) (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 of the initial guess is 1-A.
 Leave Link 401 at Mon Jun 27 17:11:39 2005, MaxMem= 131072000 cpu: 0.2
 (Enter /export/home/ak2328/gdvd01+/gdv/l502.exe)
 Closed shell SCF:
 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.
 Using DIIS extrapolation, IDIIS= 1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 integrals in memory in canonical form, NReq= 60869787.
 IEnd= 88947 IEndB= 88947 NGot= 131072000 MDV= 71850555
 LenX= 71850555
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

 Cycle 1 Pass 1 IDiag 1:
 E= -444.488637544133
 DIIS: error= 9.94D-02 at cycle 1 NSaved= 1.
 NSaved= 1 IEnMin= 1 EnMin= -444.488637544133 IErMin= 1 ErrMin= 9.94D-02
 ErrMax= 9.94D-02 EMaxC= 1.00D-01 BMatC= 3.42D+00 BMatP= 3.42D+00
 IDIUse=3 WtCom= 5.90D-03 WtEn= 9.94D-01
 Coeff-Com: 0.100D+01
 Coeff-En: 0.100D+01
 Coeff: 0.100D+01
 Gap= 0.522 Goal= None Shift= 0.000
 GapD= 0.522 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=2.12D-02 MaxDP=6.38D-01 OVMax= 8.42D-01

 Cycle 2 Pass 1 IDiag 1:
 E= -451.123991316296 Delta-E= -6.635353772163 Rises=F Damp=F
 DIIS: error= 2.76D-02 at cycle 2 NSaved= 2.
 NSaved= 2 IEnMin= 2 EnMin= -451.123991316296 IErMin= 2 ErrMin= 2.76D-02
 ErrMax= 2.76D-02 EMaxC= 1.00D-01 BMatC= 3.07D-01 BMatP= 3.42D+00
 IDIUse=3 WtCom= 7.24D-01 WtEn= 2.76D-01
 Coeff-Com: -0.779D-02 0.101D+01
 Coeff-En: 0.000D+00 0.100D+01
 Coeff: -0.564D-02 0.101D+01
 Gap= 0.712 Goal= None Shift= 0.000
 RMSDP=4.83D-03 MaxDP=7.93D-02 DE=-6.64D+00 OVMax= 1.10D-01

 Cycle 3 Pass 1 IDiag 1:
 E= -451.453180942944 Delta-E= -0.329189626648 Rises=F Damp=F
 DIIS: error= 1.24D-02 at cycle 3 NSaved= 3.
 NSaved= 3 IEnMin= 3 EnMin= -451.453180942944 IErMin= 3 ErrMin= 1.24D-02
 ErrMax= 1.24D-02 EMaxC= 1.00D-01 BMatC= 6.05D-02 BMatP= 3.07D-01
 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01
 Coeff-Com: -0.816D-01 0.250D+00 0.831D+00
 Coeff-En: 0.000D+00 0.000D+00 0.100D+01
 Coeff: -0.715D-01 0.219D+00 0.852D+00
 Gap= 0.470 Goal= None Shift= 0.000
 RMSDP=1.76D-03 MaxDP=3.97D-02 DE=-3.29D-01 OVMax= 3.97D-02

 Cycle 4 Pass 1 IDiag 1:
 E= -451.504402871891 Delta-E= -0.051221928947 Rises=F Damp=F
 DIIS: error= 6.94D-03 at cycle 4 NSaved= 4.
 NSaved= 4 IEnMin= 4 EnMin= -451.504402871891 IErMin= 4 ErrMin= 6.94D-03
 ErrMax= 6.94D-03 EMaxC= 1.00D-01 BMatC= 4.12D-03 BMatP= 6.05D-02
 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.94D-02
 Coeff-Com: -0.501D-02-0.202D-01 0.150D+00 0.876D+00
 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff: -0.467D-02-0.188D-01 0.139D+00 0.884D+00
 Gap= 0.465 Goal= None Shift= 0.000
 RMSDP=6.15D-04 MaxDP=1.59D-02 DE=-5.12D-02 OVMax= 1.98D-02

 Cycle 5 Pass 1 IDiag 1:
 E= -451.508575243678 Delta-E= -0.004172371786 Rises=F Damp=F
 DIIS: error= 2.19D-03 at cycle 5 NSaved= 5.
 NSaved= 5 IEnMin= 5 EnMin= -451.508575243678 IErMin= 5 ErrMin= 2.19D-03
 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 9.23D-04 BMatP= 4.12D-03
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02
 Coeff-Com: 0.590D-02-0.322D-01-0.482D-01 0.316D+00 0.759D+00
 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff: 0.577D-02-0.315D-01-0.471D-01 0.309D+00 0.764D+00
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=2.64D-04 MaxDP=7.20D-03 DE=-4.17D-03 OVMax= 7.41D-03

 Cycle 6 Pass 1 IDiag 1:
 E= -451.509502904161 Delta-E= -0.000927660484 Rises=F Damp=F
 DIIS: error= 6.79D-04 at cycle 6 NSaved= 6.
 NSaved= 6 IEnMin= 6 EnMin= -451.509502904161 IErMin= 6 ErrMin= 6.79D-04
 ErrMax= 6.79D-04 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 9.23D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.79D-03
 Coeff-Com: 0.997D-04 0.226D-02-0.146D-01-0.866D-01-0.925D-01 0.119D+01
 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff: 0.990D-04 0.224D-02-0.145D-01-0.860D-01-0.919D-01 0.119D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=1.26D-04 MaxDP=2.74D-03 DE=-9.28D-04 OVMax= 3.93D-03

 Cycle 7 Pass 1 IDiag 1:
 E= -451.509620240026 Delta-E= -0.000117335864 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle 7 NSaved= 7.
 NSaved= 7 IEnMin= 7 EnMin= -451.509620240026 IErMin= 7 ErrMin= 2.50D-04
 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 7.51D-06 BMatP= 4.21D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03
 Coeff-Com: -0.558D-03 0.359D-02 0.189D-02-0.398D-01-0.993D-01 0.172D+00
 Coeff-Com: 0.962D+00
 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En: 0.100D+01
 Coeff: -0.556D-03 0.358D-02 0.189D-02-0.397D-01-0.991D-01 0.172D+00
 Coeff: 0.962D+00
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=4.42D-05 MaxDP=1.05D-03 DE=-1.17D-04 OVMax= 1.24D-03

 Cycle 8 Pass 1 IDiag 1:
 E= -451.509636301702 Delta-E= -0.000016061677 Rises=F Damp=F
 DIIS: error= 9.75D-05 at cycle 8 NSaved= 8.
 NSaved= 8 IEnMin= 8 EnMin= -451.509636301702 IErMin= 8 ErrMin= 9.75D-05
 ErrMax= 9.75D-05 EMaxC= 1.00D-01 BMatC= 8.92D-07 BMatP= 7.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-04-0.859D-04 0.164D-02 0.130D-01 0.915D-02-0.156D+00
 Coeff-Com: -0.363D-01 0.117D+01
 Coeff: -0.271D-04-0.859D-04 0.164D-02 0.130D-01 0.915D-02-0.156D+00
 Coeff: -0.363D-01 0.117D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=2.09D-05 MaxDP=5.39D-04 DE=-1.61D-05 OVMax= 1.08D-03

 Cycle 9 Pass 1 IDiag 1:
 E= -451.509639433354 Delta-E= -0.000003131652 Rises=F Damp=F
 DIIS: error= 3.18D-05 at cycle 9 NSaved= 9.
 NSaved= 9 IEnMin= 9 EnMin= -451.509639433354 IErMin= 9 ErrMin= 3.18D-05
 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 8.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.777D-05-0.293D-03 0.244D-03 0.577D-02 0.872D-02-0.363D-01
 Coeff-Com: -0.144D+00 0.203D+00 0.962D+00
 Coeff: 0.777D-05-0.293D-03 0.244D-03 0.577D-02 0.872D-02-0.363D-01
 Coeff: -0.144D+00 0.203D+00 0.962D+00
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=7.49D-06 MaxDP=1.86D-04 DE=-3.13D-06 OVMax= 2.80D-04

 Cycle 10 Pass 1 IDiag 1:
 E= -451.509639845424 Delta-E= -0.000000412070 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle 10 NSaved= 10.
 NSaved=10 IEnMin=10 EnMin= -451.509639845424 IErMin=10 ErrMin= 1.29D-05
 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 1.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.104D-04-0.329D-04-0.258D-03-0.146D-02-0.870D-03 0.259D-01
 Coeff-Com: -0.161D-01-0.148D+00 0.188D-01 0.112D+01
 Coeff: 0.104D-04-0.329D-04-0.258D-03-0.146D-02-0.870D-03 0.259D-01
 Coeff: -0.161D-01-0.148D+00 0.188D-01 0.112D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=2.76D-06 MaxDP=5.74D-05 DE=-4.12D-07 OVMax= 1.72D-04

 Cycle 11 Pass 1 IDiag 1:
 E= -451.509639901600 Delta-E= -0.000000056176 Rises=F Damp=F
 DIIS: error= 2.97D-06 at cycle 11 NSaved= 11.
 NSaved=11 IEnMin=11 EnMin= -451.509639901600 IErMin=11 ErrMin= 2.97D-06
 ErrMax= 2.97D-06 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 1.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.208D-05 0.188D-04-0.421D-04-0.732D-03-0.109D-02 0.685D-02
 Coeff-Com: 0.119D-01-0.285D-01-0.121D+00 0.157D+00 0.975D+00
 Coeff: 0.208D-05 0.188D-04-0.421D-04-0.732D-03-0.109D-02 0.685D-02
 Coeff: 0.119D-01-0.285D-01-0.121D+00 0.157D+00 0.975D+00
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=7.30D-07 MaxDP=1.34D-05 DE=-5.62D-08 OVMax= 3.92D-05

 Cycle 12 Pass 1 IDiag 1:
 E= -451.509639906743 Delta-E= -0.000000005143 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle 12 NSaved= 12.
 NSaved=12 IEnMin=12 EnMin= -451.509639906743 IErMin=12 ErrMin= 1.17D-06
 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 2.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-05 0.632D-05 0.342D-04 0.381D-04-0.141D-03-0.190D-02
 Coeff-Com: 0.361D-02 0.137D-01-0.340D-01-0.104D+00 0.164D+00 0.959D+00
 Coeff: -0.109D-05 0.632D-05 0.342D-04 0.381D-04-0.141D-03-0.190D-02
 Coeff: 0.361D-02 0.137D-01-0.340D-01-0.104D+00 0.164D+00 0.959D+00
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=3.10D-07 MaxDP=5.61D-06 DE=-5.14D-09 OVMax= 1.72D-05

 Cycle 13 Pass 1 IDiag 1:
 E= -451.509639907394 Delta-E= -0.000000000651 Rises=F Damp=F
 DIIS: error= 3.80D-07 at cycle 13 NSaved= 13.
 NSaved=13 IEnMin=13 EnMin= -451.509639907394 IErMin=13 ErrMin= 3.80D-07
 ErrMax= 3.80D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-06-0.179D-05 0.100D-04 0.724D-04 0.103D-03-0.818D-03
 Coeff-Com: -0.106D-02 0.521D-02 0.821D-02-0.194D-01-0.859D-01 0.668D-01
 Coeff-Com: 0.103D+01
 Coeff: -0.339D-06-0.179D-05 0.100D-04 0.724D-04 0.103D-03-0.818D-03
 Coeff: -0.106D-02 0.521D-02 0.821D-02-0.194D-01-0.859D-01 0.668D-01
 Coeff: 0.103D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=6.87D-08 MaxDP=1.41D-06 DE=-6.51D-10 OVMax= 4.25D-06

 Cycle 14 Pass 1 IDiag 1:
 E= -451.509639907446 Delta-E= -0.000000000052 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle 14 NSaved= 14.
 NSaved=14 IEnMin=14 EnMin= -451.509639907446 IErMin=14 ErrMin= 1.38D-07
 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 2.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.820D-07-0.747D-06-0.144D-05-0.797D-06 0.347D-04 0.102D-03
 Coeff-Com: -0.589D-03-0.651D-03 0.375D-02 0.906D-02-0.311D-01-0.101D+00
 Coeff-Com: 0.174D+00 0.946D+00
 Coeff: 0.820D-07-0.747D-06-0.144D-05-0.797D-06 0.347D-04 0.102D-03
 Coeff: -0.589D-03-0.651D-03 0.375D-02 0.906D-02-0.311D-01-0.101D+00
 Coeff: 0.174D+00 0.946D+00
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=3.11D-08 MaxDP=4.94D-07 DE=-5.23D-11 OVMax= 1.57D-06

 Cycle 15 Pass 1 IDiag 1:
 E= -451.509639907454 Delta-E= -0.000000000008 Rises=F Damp=F
 DIIS: error= 3.66D-08 at cycle 15 NSaved= 15.
 NSaved=15 IEnMin=15 EnMin= -451.509639907454 IErMin=15 ErrMin= 3.66D-08
 ErrMax= 3.66D-08 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 3.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.338D-07 0.202D-06-0.803D-06-0.902D-05-0.894D-05 0.787D-04
 Coeff-Com: 0.156D-03-0.402D-03-0.162D-02 0.209D-02 0.124D-01 0.137D-02
 Coeff-Com: -0.118D+00-0.131D+00 0.124D+01
 Coeff: 0.338D-07 0.202D-06-0.803D-06-0.902D-05-0.894D-05 0.787D-04
 Coeff: 0.156D-03-0.402D-03-0.162D-02 0.209D-02 0.124D-01 0.137D-02
 Coeff: -0.118D+00-0.131D+00 0.124D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=1.17D-08 MaxDP=2.17D-07 DE=-7.73D-12 OVMax= 5.56D-07

 Cycle 16 Pass 1 IDiag 1:
 E= -451.509639907455 Delta-E= 0.000000000000 Rises=F Damp=F
 DIIS: error= 1.23D-08 at cycle 16 NSaved= 16.
 NSaved=16 IEnMin=16 EnMin= -451.509639907455 IErMin=16 ErrMin= 1.23D-08
 ErrMax= 1.23D-08 EMaxC= 1.00D-01 BMatC= 2.96D-14 BMatP= 3.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-07 0.786D-07 0.251D-06 0.247D-06-0.128D-05-0.174D-04
 Coeff-Com: 0.416D-04 0.117D-03-0.306D-03-0.749D-03 0.139D-02 0.793D-02
 Coeff-Com: -0.517D-03-0.736D-01-0.127D+00 0.119D+01
 Coeff: -0.201D-07 0.786D-07 0.251D-06 0.247D-06-0.128D-05-0.174D-04
 Coeff: 0.416D-04 0.117D-03-0.306D-03-0.749D-03 0.139D-02 0.793D-02
 Coeff: -0.517D-03-0.736D-01-0.127D+00 0.119D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=3.60D-09 MaxDP=6.71D-08 DE=-4.55D-13 OVMax= 1.67D-07

 SCF Done: E(RHF) = -451.509639907 A.U. after 16 cycles
             Convg = 0.3605D-08 -V/T = 2.0017
             S**2 = 0.0000
 KE= 4.507377907848D+02 PE=-1.944716254635D+03 EE= 5.994567978677D+02
 Leave Link 502 at Mon Jun 27 17:12:09 2005, MaxMem= 131072000 cpu: 27.1
 (Enter /export/home/ak2328/gdvd01+/gdv/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number 0.
 Leave Link 701 at Mon Jun 27 17:12:12 2005, MaxMem= 131072000 cpu: 0.4
 (Enter /export/home/ak2328/gdvd01+/gdv/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link 702 at Mon Jun 27 17:12:15 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT= 0.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
 Leave Link 703 at Mon Jun 27 17:13:00 2005, MaxMem= 131072000 cpu: 42.7
 (Enter /export/home/ak2328/gdvd01+/gdv/l716.exe)
 Dipole =-4.24132855D-01-1.75445479D+00-8.85947776D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center Atomic Forces (Hartrees/Bohr)
 Number Number X Y Z
 -------------------------------------------------------------------
    1 7 -0.000026837 0.000846545 -0.000032529
    2 6 -0.000119825 -0.001715638 -0.000518897
    3 7 0.000539739 0.000562358 0.000628256
    4 6 -0.001082911 -0.001366655 -0.001066918
    5 6 0.000119493 0.000481789 0.000309849
    6 6 0.000027730 -0.000157417 0.000038293
    7 8 0.000061093 0.000688567 0.000231663
    8 8 0.000433877 0.000622180 0.000352085
    9 1 0.000030518 -0.000077241 -0.000030446
   10 6 0.000324422 -0.000065648 0.000134045
   11 1 -0.000160727 0.000098773 -0.000090892
   12 1 -0.000082953 0.000059796 -0.000025884
   13 1 -0.000078995 0.000041394 -0.000015207
   14 1 -0.000055489 0.000035357 0.000013103
   15 1 0.000070864 -0.000054161 0.000073476
 -------------------------------------------------------------------
 Cartesian Forces: Max 0.001715638 RMS 0.000493133
 Leave Link 716 at Mon Jun 27 17:13:03 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal Forces: Max 0.000458820 RMS 0.000188895
 Search for a local minimum.
 Step number 4 out of a maximum of 79
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points 1 2 4 3
 Trust test=-1.27D-01 RLast= 3.58D-02 DXMaxT set to 2.12D-01
     Eigenvalues --- 0.00237 0.01435 0.01835 0.01930 0.01957
     Eigenvalues --- 0.02004 0.02044 0.02350 0.02572 0.05321
     Eigenvalues --- 0.06925 0.06982 0.15138 0.15940 0.16000
     Eigenvalues --- 0.16000 0.16176 0.16218 0.20879 0.22381
     Eigenvalues --- 0.23453 0.24807 0.24988 0.25443 0.28479
     Eigenvalues --- 0.35272 0.37207 0.37231 0.37240 0.37407
     Eigenvalues --- 0.45384 0.47471 0.47679 0.47763 0.49191
     Eigenvalues --- 0.50290 0.55387 0.86816 0.955701000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step: Lambda=-9.20568218D-06.
 Quartic linear search produced a step of -0.52987.
 Iteration 1 RMS(Cart)= 0.00217055 RMS(Int)= 0.00000901
 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000101
 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101
 Variable Old X -DE/DX Delta X Delta X Delta X New X
                                 (Linear) (Quad) (Total)
    R1 2.58633 -0.00028 0.00073 -0.00153 -0.00080 2.58553
    R2 2.60252 0.00014 -0.00119 0.00178 0.00059 2.60311
    R3 1.88034 -0.00005 -0.00004 -0.00003 -0.00007 1.88027
    R4 2.59041 -0.00008 -0.00049 0.00031 -0.00018 2.59024
    R5 2.25681 0.00022 0.00004 0.00013 0.00018 2.25698
    R6 2.62304 -0.00046 -0.00014 -0.00051 -0.00066 2.62238
    R7 1.88673 -0.00001 -0.00004 0.00004 0.00000 1.88673
    R8 2.78011 -0.00013 -0.00184 0.00173 -0.00010 2.78001
    R9 2.25781 0.00029 -0.00014 0.00068 0.00054 2.25835
   R10 2.51330 -0.00005 0.00106 -0.00142 -0.00036 2.51294
   R11 2.83950 -0.00007 -0.00071 0.00140 0.00069 2.84019
   R12 2.02808 0.00000 0.00018 -0.00029 -0.00011 2.02796
   R13 2.04872 -0.00008 -0.00007 -0.00006 -0.00013 2.04859
   R14 2.04870 -0.00004 -0.00003 -0.00007 -0.00010 2.04859
   R15 2.04878 0.00000 0.00006 -0.00014 -0.00007 2.04871
    A1 2.15520 -0.00008 -0.00023 -0.00001 -0.00024 2.15496
    A2 2.01682 0.00014 0.00001 0.00052 0.00052 2.01735
    A3 2.11116 -0.00006 0.00022 -0.00051 -0.00029 2.11087
    A4 1.97700 0.00012 0.00012 0.00015 0.00026 1.97726
    A5 2.15010 0.00006 0.00008 -0.00011 -0.00003 2.15006
    A6 2.15605 -0.00018 -0.00018 -0.00001 -0.00019 2.15586
    A7 2.22979 -0.00003 -0.00008 -0.00002 -0.00010 2.22969
    A8 2.02141 -0.00004 0.00018 -0.00057 -0.00039 2.02103
    A9 2.03198 0.00007 -0.00010 0.00059 0.00049 2.03247
   A10 2.00471 0.00008 0.00007 0.00018 0.00025 2.00496
   A11 2.10288 -0.00005 -0.00029 0.00017 -0.00012 2.10276
   A12 2.17553 -0.00003 0.00025 -0.00032 -0.00007 2.17546
   A13 2.05268 0.00001 0.00042 -0.00065 -0.00023 2.05245
   A14 2.05846 -0.00011 0.00169 -0.00226 -0.00057 2.05789
   A15 2.17205 0.00010 -0.00211 0.00290 0.00079 2.17285
   A16 2.14698 -0.00010 -0.00030 0.00036 0.00006 2.14704
   A17 2.00102 0.00010 0.00025 0.00024 0.00049 2.00151
   A18 2.13518 0.00000 0.00005 -0.00060 -0.00055 2.13463
   A19 1.93535 -0.00024 -0.00047 -0.00023 -0.00070 1.93465
   A20 1.93489 -0.00007 -0.00047 0.00026 -0.00021 1.93469
   A21 1.93471 -0.00007 -0.00124 0.00130 0.00006 1.93476
   A22 1.86995 0.00016 0.00089 -0.00043 0.00046 1.87041
   A23 1.89349 0.00014 0.00074 -0.00052 0.00023 1.89371
   A24 1.89349 0.00009 0.00067 -0.00046 0.00021 1.89370
    D1 0.00333 -0.00018 -0.00123 -0.00217 -0.00340 -0.00007
    D2 3.13540 0.00039 0.00619 0.00090 0.00709 -3.14069
    D3 -3.13838 -0.00020 -0.00207 -0.00182 -0.00390 3.14091
    D4 -0.00631 0.00037 0.00535 0.00124 0.00660 0.00028
    D5 -0.00233 0.00012 0.00074 0.00105 0.00179 -0.00054
    D6 3.14091 0.00001 -0.00069 0.00097 0.00028 3.14119
    D7 3.13939 0.00015 0.00163 0.00068 0.00231 -3.14148
    D8 -0.00055 0.00004 0.00019 0.00060 0.00080 0.00025
    D9 -0.00492 0.00031 0.00396 0.00198 0.00595 0.00103
   D10 3.13595 0.00030 0.00354 0.00216 0.00570 -3.14153
   D11 -3.13695 -0.00026 -0.00349 -0.00110 -0.00458 -3.14154
   D12 0.00392 -0.00028 -0.00392 -0.00091 -0.00483 -0.00091
   D13 0.00489 -0.00035 -0.00558 -0.00060 -0.00617 -0.00128
   D14 3.13489 0.00030 0.00378 0.00213 0.00591 3.14080
   D15 -3.13598 -0.00034 -0.00515 -0.00078 -0.00593 3.14128
   D16 -0.00598 0.00032 0.00420 0.00195 0.00616 0.00018
   D17 -0.00311 0.00024 0.00440 -0.00073 0.00367 0.00056
   D18 3.13804 0.00026 0.00477 -0.00073 0.00404 -3.14110
   D19 -3.13256 -0.00044 -0.00540 -0.00359 -0.00899 -3.14155
   D20 0.00859 -0.00042 -0.00503 -0.00359 -0.00862 -0.00002
   D21 0.00210 -0.00015 -0.00237 0.00052 -0.00185 0.00026
   D22 -3.14126 -0.00003 -0.00083 0.00061 -0.00022 -3.14148
   D23 -3.13902 -0.00017 -0.00276 0.00052 -0.00224 -3.14126
   D24 0.00080 -0.00005 -0.00122 0.00061 -0.00061 0.00019
   D25 -1.03672 -0.00002 -0.00141 0.00124 -0.00018 -1.03689
   D26 1.03816 -0.00002 -0.00091 0.00072 -0.00019 1.03797
   D27 -3.14103 0.00000 -0.00121 0.00118 -0.00003 -3.14106
   D28 2.10440 0.00000 -0.00102 0.00124 0.00022 2.10462
   D29 -2.10391 0.00000 -0.00052 0.00073 0.00020 -2.10370
   D30 0.00010 0.00003 -0.00082 0.00118 0.00037 0.00046
         Item Value Threshold Converged?
 Maximum Force 0.000459 0.000450 NO
 RMS Force 0.000189 0.000300 YES
 Maximum Displacement 0.007195 0.001800 NO
 RMS Displacement 0.002171 0.001200 NO
 Predicted change in Energy=-1.397857D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link 103 at Mon Jun 27 17:13:05 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l202.exe)
                          Input orientation:
 ---------------------------------------------------------------------
 Center Atomic Atomic Coordinates (Angstroms)
 Number Number Type X Y Z
 ---------------------------------------------------------------------
    1 7 0 -1.617420 0.933083 -1.907569
    2 6 0 -1.314639 1.692331 -3.004766
    3 7 0 0.006855 1.625034 -3.362441
    4 6 0 1.016721 0.896370 -2.750116
    5 6 0 0.592089 0.112988 -1.579566
    6 6 0 -0.688913 0.175554 -1.228197
    7 8 0 -2.123656 2.348062 -3.589543
    8 8 0 2.133158 0.932248 -3.174929
    9 1 0 -1.080073 -0.364703 -0.387500
   10 6 0 1.632307 -0.701898 -0.863460
   11 1 0 2.081359 -1.427654 -1.531911
   12 1 0 2.431557 -0.069147 -0.494635
   13 1 0 1.197001 -1.231123 -0.023360
   14 1 0 0.269288 2.165825 -4.159627
   15 1 0 -2.568864 0.957444 -1.617440
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1 2 3 4 5
     1 N 0.000000
     2 C 1.368201 0.000000
     3 N 2.287732 1.370696 0.000000
     4 C 2.765851 2.476618 1.387704 0.000000
     5 C 2.379511 2.856769 2.409860 1.471118 0.000000
     6 C 1.377506 2.418335 2.672094 2.396873 1.329789
     7 O 2.255543 1.194343 2.261287 3.560058 4.051029
     8 O 3.958919 3.534684 2.244166 1.195067 2.364586
     9 H 2.069686 3.337138 3.740420 3.401295 2.108396
    10 C 3.784713 4.359130 3.781747 2.548113 1.502964
    11 H 4.403994 4.841117 4.119868 2.831708 2.143309
    12 H 4.403982 4.841234 4.119920 2.832168 2.143336
    13 H 4.019328 4.872751 4.552312 3.463225 2.143439
    14 H 3.186077 2.016613 0.998415 2.038846 3.312862
    15 H 0.994995 2.009431 3.181986 3.760732 3.272027
                    6 7 8 9 10
     6 C 0.000000
     7 O 3.514859 0.000000
     8 O 3.510903 4.505208 0.000000
     9 H 1.073152 4.324493 4.447100 0.000000
    10 C 2.508190 5.553471 2.874748 2.774390 0.000000
    11 H 3.215109 6.014319 2.875992 3.526215 1.084065
    12 H 3.214859 6.014259 2.876770 3.525673 1.084069
    13 H 2.643301 6.046072 3.935601 2.463401 1.084130
    14 H 3.670506 2.466655 2.442408 4.738490 4.576721
    15 H 2.072940 2.453817 4.953324 2.340368 4.579491
                   11 12 13 14 15
    11 H 0.000000
    12 H 1.744741 0.000000
    13 H 1.759671 1.759664 0.000000
    14 H 4.806411 4.806524 5.432183 0.000000
    15 H 5.226910 5.226737 4.638173 3.997250 0.000000
 Stoichiometry C5H6N2O2
 Framework group C1[X(C5H6N2O2)]
 Deg. of freedom 39
 Full point group C1 NOp 1
 Largest Abelian subgroup C1 NOp 1
 Largest concise Abelian subgroup C1 NOp 1
                         Standard orientation:
 ---------------------------------------------------------------------
 Center Atomic Atomic Coordinates (Angstroms)
 Number Number Type X Y Z
 ---------------------------------------------------------------------
    1 7 0 -1.109738 -1.234337 -0.000366
    2 6 0 -1.663529 0.016778 -0.000289
    3 7 0 -0.731606 1.021928 0.000384
    4 6 0 0.650640 0.898970 -0.000163
    5 6 0 1.148785 -0.485241 0.000064
    6 6 0 0.248500 -1.463928 0.000098
    7 8 0 -2.842127 0.210066 0.000208
    8 8 0 1.345684 1.871132 -0.000261
    9 1 0 0.527770 -2.500105 0.000359
   10 6 0 2.636696 -0.697420 0.000148
   11 1 0 3.091443 -0.241619 -0.872004
   12 1 0 3.091285 -0.242291 0.872737
   13 1 0 2.875741 -1.754868 -0.000229
   14 1 0 -1.095395 1.951707 0.000522
   15 1 0 -1.756443 -1.990504 -0.000232
 ---------------------------------------------------------------------
 Rotational constants (GHZ): 3.2556735 1.4244075 0.9968780
 Leave Link 202 at Mon Jun 27 17:13:08 2005, MaxMem= 131072000 cpu: 0.1
 (Enter /export/home/ak2328/gdvd01+/gdv/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 There are 147 symmetry adapted basis functions of A symmetry.
 Integral buffers will be 262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
   147 basis functions, 276 primitive gaussians, 147 cartesian basis functions
    33 alpha electrons 33 beta electrons
       nuclear repulsion energy 443.0235591502 Hartrees.
 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
 ScaDFX= 1.000000 1.000000 1.000000 1.000000
 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F
 Omega= 0.000000 0.000000 0.000000
 Leave Link 301 at Mon Jun 27 17:13:11 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l302.exe)
 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
         NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
 One-electron integrals computed using PRISM.
 NBasis= 147 RedAO= T NBF= 147
 NBsUse= 147 1.00D-06 NBFU= 147
 Leave Link 302 at Mon Jun 27 17:13:14 2005, MaxMem= 131072000 cpu: 0.3
 (Enter /export/home/ak2328/gdvd01+/gdv/l303.exe)
 DipDrv: MaxL=1.
 Leave Link 303 at Mon Jun 27 17:13:17 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l401.exe)
 Initial guess read from the read-write file:
 Guess basis will be translated and rotated to current coordinates.
 Initial guess 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) (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) (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) (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 of the initial guess is 1-A.
 Leave Link 401 at Mon Jun 27 17:13:19 2005, MaxMem= 131072000 cpu: 0.2
 (Enter /export/home/ak2328/gdvd01+/gdv/l502.exe)
 Closed shell SCF:
 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.
 Using DIIS extrapolation, IDIIS= 1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 integrals in memory in canonical form, NReq= 60869787.
 IEnd= 88947 IEndB= 88947 NGot= 131072000 MDV= 71850555
 LenX= 71850555
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

 Cycle 1 Pass 1 IDiag 1:
 E= -444.487810366064
 DIIS: error= 9.95D-02 at cycle 1 NSaved= 1.
 NSaved= 1 IEnMin= 1 EnMin= -444.487810366064 IErMin= 1 ErrMin= 9.95D-02
 ErrMax= 9.95D-02 EMaxC= 1.00D-01 BMatC= 3.42D+00 BMatP= 3.42D+00
 IDIUse=3 WtCom= 5.19D-03 WtEn= 9.95D-01
 Coeff-Com: 0.100D+01
 Coeff-En: 0.100D+01
 Coeff: 0.100D+01
 Gap= 0.522 Goal= None Shift= 0.000
 GapD= 0.522 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=2.13D-02 MaxDP=6.38D-01 OVMax= 8.42D-01

 Cycle 2 Pass 1 IDiag 1:
 E= -451.123812044505 Delta-E= -6.636001678441 Rises=F Damp=F
 DIIS: error= 2.77D-02 at cycle 2 NSaved= 2.
 NSaved= 2 IEnMin= 2 EnMin= -451.123812044505 IErMin= 2 ErrMin= 2.77D-02
 ErrMax= 2.77D-02 EMaxC= 1.00D-01 BMatC= 3.07D-01 BMatP= 3.42D+00
 IDIUse=3 WtCom= 7.23D-01 WtEn= 2.77D-01
 Coeff-Com: -0.758D-02 0.101D+01
 Coeff-En: 0.000D+00 0.100D+01
 Coeff: -0.548D-02 0.101D+01
 Gap= 0.712 Goal= None Shift= 0.000
 RMSDP=4.83D-03 MaxDP=7.93D-02 DE=-6.64D+00 OVMax= 1.10D-01

 Cycle 3 Pass 1 IDiag 1:
 E= -451.453061048047 Delta-E= -0.329249003542 Rises=F Damp=F
 DIIS: error= 1.24D-02 at cycle 3 NSaved= 3.
 NSaved= 3 IEnMin= 3 EnMin= -451.453061048047 IErMin= 3 ErrMin= 1.24D-02
 ErrMax= 1.24D-02 EMaxC= 1.00D-01 BMatC= 6.06D-02 BMatP= 3.07D-01
 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01
 Coeff-Com: -0.817D-01 0.250D+00 0.831D+00
 Coeff-En: 0.000D+00 0.000D+00 0.100D+01
 Coeff: -0.715D-01 0.219D+00 0.852D+00
 Gap= 0.471 Goal= None Shift= 0.000
 RMSDP=1.77D-03 MaxDP=3.99D-02 DE=-3.29D-01 OVMax= 3.97D-02

 Cycle 4 Pass 1 IDiag 1:
 E= -451.504386030798 Delta-E= -0.051324982751 Rises=F Damp=F
 DIIS: error= 6.97D-03 at cycle 4 NSaved= 4.
 NSaved= 4 IEnMin= 4 EnMin= -451.504386030798 IErMin= 4 ErrMin= 6.97D-03
 ErrMax= 6.97D-03 EMaxC= 1.00D-01 BMatC= 4.15D-03 BMatP= 6.06D-02
 IDIUse=3 WtCom= 9.30D-01 WtEn= 6.97D-02
 Coeff-Com: -0.508D-02-0.201D-01 0.150D+00 0.875D+00
 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff: -0.472D-02-0.187D-01 0.140D+00 0.884D+00
 Gap= 0.465 Goal= None Shift= 0.000
 RMSDP=6.17D-04 MaxDP=1.59D-02 DE=-5.13D-02 OVMax= 1.97D-02

 Cycle 5 Pass 1 IDiag 1:
 E= -451.508585930185 Delta-E= -0.004199899387 Rises=F Damp=F
 DIIS: error= 2.20D-03 at cycle 5 NSaved= 5.
 NSaved= 5 IEnMin= 5 EnMin= -451.508585930185 IErMin= 5 ErrMin= 2.20D-03
 ErrMax= 2.20D-03 EMaxC= 1.00D-01 BMatC= 9.26D-04 BMatP= 4.15D-03
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02
 Coeff-Com: 0.590D-02-0.322D-01-0.482D-01 0.315D+00 0.760D+00
 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff: 0.578D-02-0.315D-01-0.472D-01 0.308D+00 0.765D+00
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=2.65D-04 MaxDP=7.22D-03 DE=-4.20D-03 OVMax= 7.43D-03

 Cycle 6 Pass 1 IDiag 1:
 E= -451.509517503676 Delta-E= -0.000931573491 Rises=F Damp=F
 DIIS: error= 6.80D-04 at cycle 6 NSaved= 6.
 NSaved= 6 IEnMin= 6 EnMin= -451.509517503676 IErMin= 6 ErrMin= 6.80D-04
 ErrMax= 6.80D-04 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 9.26D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.80D-03
 Coeff-Com: 0.101D-03 0.226D-02-0.146D-01-0.865D-01-0.930D-01 0.119D+01
 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff: 0.100D-03 0.225D-02-0.145D-01-0.859D-01-0.924D-01 0.119D+01
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=1.26D-04 MaxDP=2.75D-03 DE=-9.32D-04 OVMax= 3.96D-03

 Cycle 7 Pass 1 IDiag 1:
 E= -451.509635619298 Delta-E= -0.000118115622 Rises=F Damp=F
 DIIS: error= 2.51D-04 at cycle 7 NSaved= 7.
 NSaved= 7 IEnMin= 7 EnMin= -451.509635619298 IErMin= 7 ErrMin= 2.51D-04
 ErrMax= 2.51D-04 EMaxC= 1.00D-01 BMatC= 7.56D-06 BMatP= 4.23D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03
 Coeff-Com: -0.561D-03 0.360D-02 0.191D-02-0.397D-01-0.997D-01 0.172D+00
 Coeff-Com: 0.962D+00
 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En: 0.100D+01
 Coeff: -0.559D-03 0.359D-02 0.191D-02-0.396D-01-0.995D-01 0.172D+00
 Coeff: 0.962D+00
 Gap= 0.466 Goal= None Shift= 0.000
 RMSDP=4.44D-05 MaxDP=1.05D-03 DE=-1.18D-04 OVMax= 1.24D-03

 Cycle 8 Pass 1 IDiag 1:
 E= -451.509651825633 Delta-E= -0.000016206334 Rises=F Damp=F
 DIIS: error= 9.77D-05 at cycle 8 NSaved= 8.
 NSaved= 8 IEnMin= 8 EnMin= -451.509651825633 IErMin= 8 ErrMin= 9.77D-05
 ErrMax= 9.77D-05 EMaxC= 1.00D-01 BMatC= 8.99D-07 BMatP= 7.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-04-0.880D-04 0.165D-02 0.130D-01 0.923D-02-0.156D+00
 Coeff-Com: -0.365D-01 0.117D+01
 Coeff: -0.268D-04-0.880D-04 0.165D-02 0.130D-01 0.923D-02-0.156D+00
 Coeff: -0.365D-01 0.117D+01
 Gap= 0.467 Goal= None Shift= 0.000
 RMSDP=2.10D-05 MaxDP=5.41D-04 DE=-1.62D-05 OVMax= 1.09D-03

 Cycle 9 Pass 1 IDiag 1:
 E= -451.509654986088 Delta-E= -0.000003160455 Rises=F Damp=F
 DIIS: error= 3.18D-05 at cycle 9 NSaved= 9.
 NSaved= 9 IEnMin= 9 EnMin= -451.509654986088 IErMin= 9 ErrMin= 3.18D-05
 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 8.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.796D-05-0.294D-03 0.245D-03 0.578D-02 0.877D-02-0.364D-01
 Coeff-Com: -0.144D+00 0.204D+00 0.962D+00
 Coeff: 0.796D-05-0.294D-03 0.245D-03 0.578D-02 0.877D-02-0.364D-01
 Coeff: -0.144D+00 0.204D+00 0.962D+00
 Gap= 0.467 Goal= None Shift= 0.000
 RMSDP=7.52D-06 MaxDP=1.86D-04 DE=-3.16D-06 OVMax= 2.81D-04

 Cycle 10 Pass 1 IDiag 1:
 E= -451.509655401778 Delta-E= -0.000000415690 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle 10 NSaved= 10.
 NSaved=10 IEnMin=10 EnMin= -451.509655401778 IErMin=10 ErrMin= 1.29D-05
 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 1.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.104D-04-0.329D-04-0.260D-03-0.146D-02-0.878D-03 0.260D-01
 Coeff-Com: -0.162D-01-0.148D+00 0.196D-01 0.112D+01
 Coeff: 0.104D-04-0.329D-04-0.260D-03-0.146D-02-0.878D-03 0.260D-01
 Coeff: -0.162D-01-0.148D+00 0.196D-01 0.112D+01
 Gap= 0.467 Goal= None Shift= 0.000
 RMSDP=2.77D-06 MaxDP=5.77D-05 DE=-4.16D-07 OVMax= 1.72D-04

 Cycle 11 Pass 1 IDiag 1:
 E= -451.509655458394 Delta-E= -0.000000056617 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle 11 NSaved= 11.
 NSaved=11 IEnMin=11 EnMin= -451.509655458394 IErMin=11 ErrMin= 2.96D-06
 ErrMax= 2.96D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 1.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.210D-05 0.189D-04-0.426D-04-0.733D-03-0.110D-02 0.687D-02
 Coeff-Com: 0.119D-01-0.287D-01-0.120D+00 0.157D+00 0.975D+00
 Coeff: 0.210D-05 0.189D-04-0.426D-04-0.733D-03-0.110D-02 0.687D-02
 Coeff: 0.119D-01-0.287D-01-0.120D+00 0.157D+00 0.975D+00
 Gap= 0.467 Goal= None Shift= 0.000
 RMSDP=7.32D-07 MaxDP=1.33D-05 DE=-5.66D-08 OVMax= 3.91D-05

 Cycle 12 Pass 1 IDiag 1:
 E= -451.509655463575 Delta-E= -0.000000005181 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle 12 NSaved= 12.
 NSaved=12 IEnMin=12 EnMin= -451.509655463575 IErMin=12 ErrMin= 1.16D-06
 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 2.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-05 0.634D-05 0.344D-04 0.386D-04-0.141D-03-0.191D-02
 Coeff-Com: 0.361D-02 0.137D-01-0.338D-01-0.105D+00 0.164D+00 0.959D+00
 Coeff: -0.109D-05 0.634D-05 0.344D-04 0.386D-04-0.141D-03-0.191D-02
 Coeff: 0.361D-02 0.137D-01-0.338D-01-0.105D+00 0.164D+00 0.959D+00
 Gap= 0.467 Goal= None Shift= 0.000
 RMSDP=3.12D-07 MaxDP=5.62D-06 DE=-5.18D-09 OVMax= 1.72D-05

 Cycle 13 Pass 1 IDiag 1:
 E= -451.509655464237 Delta-E= -0.000000000662 Rises=F Damp=F
 DIIS: error= 3.76D-07 at cycle 13 NSaved= 13.
 NSaved=13 IEnMin=13 EnMin= -451.509655464237 IErMin=13 ErrMin= 3.76D-07
 ErrMax= 3.76D-07 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 3.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-06-0.182D-05 0.100D-04 0.729D-04 0.105D-03-0.822D-03
 Coeff-Com: -0.107D-02 0.520D-02 0.838D-02-0.195D-01-0.866D-01 0.650D-01
 Coeff-Com: 0.103D+01
 Coeff: -0.342D-06-0.182D-05 0.100D-04 0.729D-04 0.105D-03-0.822D-03
 Coeff: -0.107D-02 0.520D-02 0.838D-02-0.195D-01-0.866D-01 0.650D-01
 Coeff: 0.103D+01
 Gap= 0.467 Goal= None Shift= 0.000
 RMSDP=7.03D-08 MaxDP=1.42D-06 DE=-6.62D-10 OVMax= 4.22D-06

 Cycle 14 Pass 1 IDiag 1:
 E= -451.509655464293 Delta-E= -0.000000000056 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle 14 NSaved= 14.
 NSaved=14 IEnMin=14 EnMin= -451.509655464293 IErMin=14 ErrMin= 1.35D-07
 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 3.83D-12 BMatP= 2.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.873D-07-0.750D-06-0.159D-05-0.137D-05 0.346D-04 0.111D-03
 Coeff-Com: -0.591D-03-0.720D-03 0.379D-02 0.937D-02-0.309D-01-0.103D+00
 Coeff-Com: 0.168D+00 0.954D+00
 Coeff: 0.873D-07-0.750D-06-0.159D-05-0.137D-05 0.346D-04 0.111D-03
 Coeff: -0.591D-03-0.720D-03 0.379D-02 0.937D-02-0.309D-01-0.103D+00
 Coeff: 0.168D+00 0.954D+00
 Gap= 0.467 Goal= None Shift= 0.000
 RMSDP=3.22D-08 MaxDP=4.95D-07 DE=-5.56D-11 OVMax= 1.56D-06

 Cycle 15 Pass 1 IDiag 1:
 E= -451.509655464301 Delta-E= -0.000000000008 Rises=F Damp=F
 DIIS: error= 3.79D-08 at cycle 15 NSaved= 15.
 NSaved=15 IEnMin=15 EnMin= -451.509655464301 IErMin=15 ErrMin= 3.79D-08
 ErrMax= 3.79D-08 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 3.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: 0.346D-07 0.231D-06-0.850D-06-0.951D-05-0.103D-04 0.819D-04
 Coeff-Com: 0.178D-03-0.425D-03-0.176D-02 0.201D-02 0.137D-01 0.337D-02
 Coeff-Com: -0.130D+00-0.147D+00 0.126D+01
 Coeff: 0.346D-07 0.231D-06-0.850D-06-0.951D-05-0.103D-04 0.819D-04
 Coeff: 0.178D-03-0.425D-03-0.176D-02 0.201D-02 0.137D-01 0.337D-02
 Coeff: -0.130D+00-0.147D+00 0.126D+01
 Gap= 0.467 Goal= None Shift= 0.000
 RMSDP=1.30D-08 MaxDP=2.22D-07 DE=-8.07D-12 OVMax= 5.46D-07

 Cycle 16 Pass 1 IDiag 1:
 E= -451.509655464302 Delta-E= -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.52D-08 at cycle 16 NSaved= 16.
 NSaved=16 IEnMin=16 EnMin= -451.509655464302 IErMin=16 ErrMin= 1.52D-08
 ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 3.91D-14 BMatP= 3.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-07 0.824D-07 0.303D-06 0.661D-06-0.134D-05-0.225D-04
 Coeff-Com: 0.432D-04 0.142D-03-0.276D-03-0.969D-03 0.122D-02 0.919D-02
 Coeff-Com: 0.231D-02-0.776D-01-0.169D+00 0.123D+01
 Coeff: -0.234D-07 0.824D-07 0.303D-06 0.661D-06-0.134D-05-0.225D-04
 Coeff: 0.432D-04 0.142D-03-0.276D-03-0.969D-03 0.122D-02 0.919D-02
 Coeff: 0.231D-02-0.776D-01-0.169D+00 0.123D+01
 Gap= 0.467 Goal= None Shift= 0.000
 RMSDP=4.41D-09 MaxDP=7.01D-08 DE=-1.48D-12 OVMax= 2.27D-07

 SCF Done: E(RHF) = -451.509655464 A.U. after 16 cycles
             Convg = 0.4406D-08 -V/T = 2.0017
             S**2 = 0.0000
 KE= 4.507382355014D+02 PE=-1.944739801874D+03 EE= 5.994683517583D+02
 Leave Link 502 at Mon Jun 27 17:13:49 2005, MaxMem= 131072000 cpu: 27.1
 (Enter /export/home/ak2328/gdvd01+/gdv/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number 0.
 Leave Link 701 at Mon Jun 27 17:13:52 2005, MaxMem= 131072000 cpu: 0.4
 (Enter /export/home/ak2328/gdvd01+/gdv/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link 702 at Mon Jun 27 17:13:55 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT= 0.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
 Leave Link 703 at Mon Jun 27 17:14:39 2005, MaxMem= 131072000 cpu: 40.1
 (Enter /export/home/ak2328/gdvd01+/gdv/l716.exe)
 Dipole = 4.24823515D-01-1.75558148D+00-2.26297595D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center Atomic Forces (Hartrees/Bohr)
 Number Number X Y Z
 -------------------------------------------------------------------
    1 7 0.000041024 -0.000035457 -0.000009860
    2 6 0.000047668 -0.000025039 0.000319762
    3 7 0.000222344 -0.000127571 -0.000047464
    4 6 -0.000040073 0.000165571 -0.000103206
    5 6 0.000331130 -0.000038107 -0.000101358
    6 6 -0.000172979 -0.000068621 0.000108051
    7 8 -0.000021041 0.000061684 -0.000194863
    8 8 -0.000152495 -0.000035804 0.000071409
    9 1 -0.000061451 -0.000012075 0.000030809
   10 6 0.000029221 0.000019297 -0.000018394
   11 1 -0.000082831 0.000047800 -0.000057530
   12 1 -0.000072949 0.000067837 -0.000042989
   13 1 -0.000089568 0.000023301 0.000000415
   14 1 -0.000005649 -0.000004372 0.000004877
   15 1 0.000027651 -0.000038443 0.000040342
 -------------------------------------------------------------------
 Cartesian Forces: Max 0.000331130 RMS 0.000105254
 Leave Link 716 at Mon Jun 27 17:14:42 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal Forces: Max 0.000291837 RMS 0.000078635
 Search for a local minimum.
 Step number 5 out of a maximum of 79
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points 1 2 4 3 5

 Trust test= 9.32D-01 RLast= 1.64D-02 DXMaxT set to 2.12D-01
     Eigenvalues --- 0.00237 0.01435 0.01800 0.01936 0.01964
     Eigenvalues --- 0.02005 0.02044 0.02373 0.02583 0.05661
     Eigenvalues --- 0.06929 0.06986 0.15237 0.15722 0.16000
     Eigenvalues --- 0.16035 0.16200 0.16604 0.19816 0.22549
     Eigenvalues --- 0.23386 0.24813 0.25012 0.25810 0.30153
     Eigenvalues --- 0.36068 0.37193 0.37232 0.37314 0.37416
     Eigenvalues --- 0.44613 0.47476 0.47675 0.47710 0.49410
     Eigenvalues --- 0.51262 0.56589 0.87588 0.958261000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step: Lambda=-1.30628233D-06.
 Quartic linear search produced a step of -0.06373.
 Iteration 1 RMS(Cart)= 0.00057896 RMS(Int)= 0.00000025
 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000016
 Variable Old X -DE/DX Delta X Delta X Delta X New X
                                 (Linear) (Quad) (Total)
    R1 2.58553 0.00005 0.00014 -0.00014 0.00000 2.58553
    R2 2.60311 -0.00009 -0.00018 0.00013 -0.00005 2.60306
    R3 1.88027 -0.00002 0.00000 -0.00003 -0.00004 1.88023
    R4 2.59024 0.00005 -0.00005 0.00012 0.00007 2.59031
    R5 2.25698 0.00014 -0.00001 0.00014 0.00013 2.25711
    R6 2.62238 -0.00027 0.00002 -0.00055 -0.00053 2.62185
    R7 1.88673 -0.00001 0.00000 -0.00001 -0.00001 1.88672
    R8 2.78001 -0.00006 -0.00021 0.00015 -0.00006 2.77995
    R9 2.25835 -0.00017 -0.00005 -0.00008 -0.00013 2.25822
   R10 2.51294 0.00016 0.00015 0.00003 0.00018 2.51311
   R11 2.84019 -0.00029 -0.00013 -0.00069 -0.00082 2.83937
   R12 2.02796 0.00005 0.00003 0.00008 0.00011 2.02807
   R13 2.04859 -0.00003 0.00000 -0.00007 -0.00007 2.04851
   R14 2.04859 -0.00003 0.00000 -0.00007 -0.00007 2.04853
   R15 2.04871 0.00002 0.00001 0.00004 0.00006 2.04877
    A1 2.15496 -0.00002 -0.00001 -0.00002 -0.00003 2.15494
    A2 2.01735 0.00007 -0.00003 0.00038 0.00035 2.01769
    A3 2.11087 -0.00004 0.00004 -0.00036 -0.00032 2.11055
    A4 1.97726 0.00007 0.00000 0.00026 0.00026 1.97753
    A5 2.15006 0.00011 0.00001 0.00036 0.00037 2.15043
    A6 2.15586 -0.00018 -0.00001 -0.00062 -0.00063 2.15523
    A7 2.22969 -0.00003 0.00000 -0.00018 -0.00018 2.22950
    A8 2.02103 0.00001 0.00005 -0.00002 0.00003 2.02106
    A9 2.03247 0.00002 -0.00004 0.00020 0.00015 2.03262
   A10 2.00496 0.00002 -0.00001 0.00004 0.00003 2.00499
   A11 2.10276 0.00002 -0.00003 0.00014 0.00011 2.10287
   A12 2.17546 -0.00004 0.00003 -0.00017 -0.00014 2.17532
   A13 2.05245 0.00009 0.00007 0.00025 0.00031 2.05276
   A14 2.05789 -0.00003 0.00024 -0.00046 -0.00022 2.05767
   A15 2.17285 -0.00007 -0.00030 0.00021 -0.00009 2.17275
   A16 2.14704 -0.00013 -0.00004 -0.00035 -0.00039 2.14665
   A17 2.00151 0.00002 0.00000 -0.00003 -0.00003 2.00148
   A18 2.13463 0.00011 0.00004 0.00039 0.00043 2.13506
   A19 1.93465 -0.00011 -0.00001 -0.00062 -0.00063 1.93402
   A20 1.93469 -0.00010 -0.00004 -0.00050 -0.00055 1.93414
   A21 1.93476 -0.00008 -0.00015 -0.00024 -0.00039 1.93438
   A22 1.87041 0.00011 0.00008 0.00055 0.00063 1.87104
   A23 1.89371 0.00010 0.00008 0.00043 0.00050 1.89421
   A24 1.89370 0.00010 0.00007 0.00045 0.00051 1.89421
    D1 -0.00007 0.00002 0.00007 0.00040 0.00047 0.00040
    D2 -3.14069 -0.00004 0.00029 -0.00155 -0.00126 3.14124
    D3 3.14091 0.00002 0.00000 0.00067 0.00067 3.14157
    D4 0.00028 -0.00003 0.00022 -0.00128 -0.00105 -0.00077
    D5 -0.00054 0.00000 -0.00002 0.00020 0.00017 -0.00037
    D6 3.14119 0.00000 -0.00010 0.00011 0.00000 3.14119
    D7 -3.14148 -0.00001 0.00005 -0.00009 -0.00004 -3.14152
    D8 0.00025 -0.00001 -0.00003 -0.00018 -0.00021 0.00004
    D9 0.00103 -0.00003 0.00010 -0.00103 -0.00094 0.00009
   D10 -3.14153 -0.00002 0.00006 -0.00064 -0.00058 3.14108
   D11 -3.14154 0.00003 -0.00013 0.00092 0.00079 -3.14074
   D12 -0.00091 0.00004 -0.00016 0.00132 0.00115 0.00024
   D13 -0.00128 0.00003 -0.00028 0.00099 0.00071 -0.00057
   D14 3.14080 0.00001 0.00008 0.00059 0.00066 3.14147
   D15 3.14128 0.00002 -0.00024 0.00059 0.00035 -3.14155
   D16 0.00018 0.00000 0.00011 0.00019 0.00030 0.00048
   D17 0.00056 0.00000 0.00030 -0.00028 0.00002 0.00057
   D18 -3.14110 -0.00001 0.00032 -0.00037 -0.00006 -3.14116
   D19 -3.14155 0.00002 -0.00008 0.00014 0.00007 -3.14148
   D20 -0.00002 0.00002 -0.00006 0.00005 -0.00001 -0.00003
   D21 0.00026 -0.00001 -0.00017 -0.00025 -0.00042 -0.00016
   D22 -3.14148 -0.00001 -0.00009 -0.00015 -0.00024 3.14147
   D23 -3.14126 -0.00001 -0.00019 -0.00015 -0.00034 3.14159
   D24 0.00019 -0.00001 -0.00011 -0.00005 -0.00016 0.00003
   D25 -1.03689 0.00000 -0.00016 -0.00027 -0.00043 -1.03733
   D26 1.03797 0.00000 -0.00010 -0.00031 -0.00041 1.03756
   D27 -3.14106 0.00000 -0.00014 -0.00024 -0.00039 -3.14144
   D28 2.10462 0.00000 -0.00014 -0.00038 -0.00051 2.10411
   D29 -2.10370 0.00000 -0.00008 -0.00041 -0.00049 -2.10419
   D30 0.00046 0.00000 -0.00012 -0.00034 -0.00046 0.00000
         Item Value Threshold Converged?
 Maximum Force 0.000292 0.000450 YES
 RMS Force 0.000079 0.000300 YES
 Maximum Displacement 0.001669 0.001800 YES
 RMS Displacement 0.000579 0.001200 YES
 Predicted change in Energy=-7.138865D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           ! Optimized Parameters !
                           ! (Angstroms and Degrees) !
 -------------------------- --------------------------
 ! Name Definition Value Derivative Info. !
 --------------------------------------------------------------------------------
 ! R1 R(1,2) 1.3682 -DE/DX = 0.0001 !
 ! R2 R(1,6) 1.3775 -DE/DX = -0.0001 !
 ! R3 R(1,15) 0.995 -DE/DX = 0.0 !
 ! R4 R(2,3) 1.3707 -DE/DX = 0.0 !
 ! R5 R(2,7) 1.1943 -DE/DX = 0.0001 !
 ! R6 R(3,4) 1.3877 -DE/DX = -0.0003 !
 ! R7 R(3,14) 0.9984 -DE/DX = 0.0 !
 ! R8 R(4,5) 1.4711 -DE/DX = -0.0001 !
 ! R9 R(4,8) 1.1951 -DE/DX = -0.0002 !
 ! R10 R(5,6) 1.3298 -DE/DX = 0.0002 !
 ! R11 R(5,10) 1.503 -DE/DX = -0.0003 !
 ! R12 R(6,9) 1.0732 -DE/DX = 0.0001 !
 ! R13 R(10,11) 1.0841 -DE/DX = 0.0 !
 ! R14 R(10,12) 1.0841 -DE/DX = 0.0 !
 ! R15 R(10,13) 1.0841 -DE/DX = 0.0 !
 ! A1 A(2,1,6) 123.4703 -DE/DX = 0.0 !
 ! A2 A(2,1,15) 115.5856 -DE/DX = 0.0001 !
 ! A3 A(6,1,15) 120.9441 -DE/DX = 0.0 !
 ! A4 A(1,2,3) 113.2889 -DE/DX = 0.0001 !
 ! A5 A(1,2,7) 123.1895 -DE/DX = 0.0001 !
 ! A6 A(3,2,7) 123.5216 -DE/DX = -0.0002 !
 ! A7 A(2,3,4) 127.7517 -DE/DX = 0.0 !
 ! A8 A(2,3,14) 115.7963 -DE/DX = 0.0 !
 ! A9 A(4,3,14) 116.452 -DE/DX = 0.0 !
 ! A10 A(3,4,5) 114.876 -DE/DX = 0.0 !
 ! A11 A(3,4,8) 120.4793 -DE/DX = 0.0 !
 ! A12 A(5,4,8) 124.6447 -DE/DX = 0.0 !
 ! A13 A(4,5,6) 117.5967 -DE/DX = 0.0001 !
 ! A14 A(4,5,10) 117.9084 -DE/DX = 0.0 !
 ! A15 A(6,5,10) 124.4949 -DE/DX = -0.0001 !
 ! A16 A(1,6,5) 123.0163 -DE/DX = -0.0001 !
 ! A17 A(1,6,9) 114.6783 -DE/DX = 0.0 !
 ! A18 A(5,6,9) 122.3054 -DE/DX = 0.0001 !
 ! A19 A(5,10,11) 110.8474 -DE/DX = -0.0001 !
 ! A20 A(5,10,12) 110.8493 -DE/DX = -0.0001 !
 ! A21 A(5,10,13) 110.8538 -DE/DX = -0.0001 !
 ! A22 A(11,10,12) 107.1665 -DE/DX = 0.0001 !
 ! A23 A(11,10,13) 108.5018 -DE/DX = 0.0001 !
 ! A24 A(12,10,13) 108.5009 -DE/DX = 0.0001 !
 ! D1 D(6,1,2,3) -0.0039 -DE/DX = 0.0 !
 ! D2 D(6,1,2,7) 180.0516 -DE/DX = 0.0 !
 ! D3 D(15,1,2,3) 179.9606 -DE/DX = 0.0 !
 ! D4 D(15,1,2,7) 0.0162 -DE/DX = 0.0 !
 ! D5 D(2,1,6,5) -0.031 -DE/DX = 0.0 !
 ! D6 D(2,1,6,9) 179.9768 -DE/DX = 0.0 !
 ! D7 D(15,1,6,5) -179.9937 -DE/DX = 0.0 !
 ! D8 D(15,1,6,9) 0.0141 -DE/DX = 0.0 !
 ! D9 D(1,2,3,4) 0.0589 -DE/DX = 0.0 !
 ! D10 D(1,2,3,14) 180.0037 -DE/DX = 0.0 !
 ! D11 D(7,2,3,4) -179.9968 -DE/DX = 0.0 !
 ! D12 D(7,2,3,14) -0.0521 -DE/DX = 0.0 !
 ! D13 D(2,3,4,5) -0.0733 -DE/DX = 0.0 !
 ! D14 D(2,3,4,8) 179.9548 -DE/DX = 0.0 !
 ! D15 D(14,3,4,5) -180.0177 -DE/DX = 0.0 !
 ! D16 D(14,3,4,8) 0.0103 -DE/DX = 0.0 !
 ! D17 D(3,4,5,6) 0.0319 -DE/DX = 0.0 !
 ! D18 D(3,4,5,10) -179.9721 -DE/DX = 0.0 !
 ! D19 D(8,4,5,6) -179.9974 -DE/DX = 0.0 !
 ! D20 D(8,4,5,10) -0.0014 -DE/DX = 0.0 !
 ! D21 D(4,5,6,1) 0.0148 -DE/DX = 0.0 !
 ! D22 D(4,5,6,9) 180.0064 -DE/DX = 0.0 !
 ! D23 D(10,5,6,1) 180.0191 -DE/DX = 0.0 !
 ! D24 D(10,5,6,9) 0.0107 -DE/DX = 0.0 !
 ! D25 D(4,5,10,11) -59.4096 -DE/DX = 0.0 !
 ! D26 D(4,5,10,12) 59.471 -DE/DX = 0.0 !
 ! D27 D(4,5,10,13) -179.9692 -DE/DX = 0.0 !
 ! D28 D(6,5,10,11) 120.5861 -DE/DX = 0.0 !
 ! D29 D(6,5,10,12) -120.5333 -DE/DX = 0.0 !
 ! D30 D(6,5,10,13) 0.0265 -DE/DX = 0.0 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom 9 0.080 Angstoms.
 Leave Link 103 at Mon Jun 27 17:14:45 2005, MaxMem= 131072000 cpu: 0.0
 (Enter /export/home/ak2328/gdvd01+/gdv/l202.exe)
                          Input orientation:
 ---------------------------------------------------------------------
 Center Atomic Atomic Coordinates (Angstroms)
 Number Number Type X Y Z
 ---------------------------------------------------------------------
    1 7 0 -1.617420 0.933083 -1.907569
    2 6 0 -1.314639 1.692331 -3.004766
    3 7 0 0.006855 1.625034 -3.362441
    4 6 0 1.016721 0.896370 -2.750116
    5 6 0 0.592089 0.112988 -1.579566
    6 6 0 -0.688913 0.175554 -1.228197
    7 8 0 -2.123656 2.348062 -3.589543
    8 8 0 2.133158 0.932248 -3.174929
    9 1 0 -1.080073 -0.364703 -0.387500
   10 6 0 1.632307 -0.701898 -0.863460
   11 1 0 2.081359 -1.427654 -1.531911
   12 1 0 2.431557 -0.069147 -0.494635
   13 1 0 1.197001 -1.231123 -0.023360
   14 1 0 0.269288 2.165825 -4.159627
   15 1 0 -2.568864 0.957444 -1.617440
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1 2 3 4 5
     1 N 0.000000
     2 C 1.368201 0.000000
     3 N 2.287732 1.370696 0.000000
     4 C 2.765851 2.476618 1.387704 0.000000
     5 C 2.379511 2.856769 2.409860 1.471118 0.000000
     6 C 1.377506 2.418335 2.672094 2.396873 1.329789
     7 O 2.255543 1.194343 2.261287 3.560058 4.051029
     8 O 3.958919 3.534684 2.244166 1.195067 2.364586
     9 H 2.069686 3.337138 3.740420 3.401295 2.108396
    10 C 3.784713 4.359130 3.781747 2.548113 1.502964
    11 H 4.403994 4.841117 4.119868 2.831708 2.143309
    12 H 4.403982 4.841234 4.119920 2.832168 2.143336
    13 H 4.019328 4.872751 4.552312 3.463225 2.143439
    14 H 3.186077 2.016613 0.998415 2.038846 3.312862
    15 H 0.994995 2.009431 3.181986 3.760732 3.272027
                    6 7 8 9 10
     6 C 0.000000
     7 O 3.514859 0.000000
     8 O 3.510903 4.505208 0.000000
     9 H 1.073152 4.324493 4.447100 0.000000
    10 C 2.508190 5.553471 2.874748 2.774390 0.000000
    11 H 3.215109 6.014319 2.875992 3.526215 1.084065
    12 H 3.214859 6.014259 2.876770 3.525673 1.084069
    13 H 2.643301 6.046072 3.935601 2.463401 1.084130
    14 H 3.670506 2.466655 2.442408 4.738490 4.576721
    15 H 2.072940 2.453817 4.953324 2.340368 4.579491
                   11 12 13 14 15
    11 H 0.000000
    12 H 1.744741 0.000000
    13 H 1.759671 1.759664 0.000000
    14 H 4.806411 4.806524 5.432183 0.000000
    15 H 5.226910 5.226737 4.638173 3.997250 0.000000
 Stoichiometry C5H6N2O2
 Framework group C1[X(C5H6N2O2)]
 Deg. of freedom 39
 Full point group C1 NOp 1
 Largest Abelian subgroup C1 NOp 1
 Largest concise Abelian subgroup C1 NOp 1
                         Standard orientation:
 ---------------------------------------------------------------------
 Center Atomic Atomic Coordinates (Angstroms)
 Number Number Type X Y Z
 ---------------------------------------------------------------------
    1 7 0 -1.109738 -1.234337 -0.000366
    2 6 0 -1.663529 0.016778 -0.000289
    3 7 0 -0.731606 1.021928 0.000384
    4 6 0 0.650640 0.898970 -0.000163
    5 6 0 1.148785 -0.485241 0.000064
    6 6 0 0.248500 -1.463928 0.000098
    7 8 0 -2.842127 0.210066 0.000208
    8 8 0 1.345684 1.871132 -0.000261
    9 1 0 0.527770 -2.500105 0.000359
   10 6 0 2.636696 -0.697420 0.000148
   11 1 0 3.091443 -0.241619 -0.872004
   12 1 0 3.091285 -0.242291 0.872737
   13 1 0 2.875741 -1.754868 -0.000229
   14 1 0 -1.095395 1.951707 0.000522
   15 1 0 -1.756443 -1.990504 -0.000232
 ---------------------------------------------------------------------
 Rotational constants (GHZ): 3.2556735 1.4244075 0.9968780
 Leave Link 202 at Mon Jun 27 17:14:48 2005, MaxMem= 131072000 cpu: 0.1
 (Enter /export/home/ak2328/gdvd01+/gdv/l601.exe)
 Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 BldTbl: Degeneracy threshold= 1.00D-02
       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) (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) (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) (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 -- -20.54547 -20.54235 -15.63461 -15.62068 -11.40783
 Alpha occ. eigenvalues -- -11.37278 -11.32170 -11.25529 -11.23544 -1.44109
 Alpha occ. eigenvalues -- -1.40984 -1.30786 -1.24280 -1.10657 -0.96881
 Alpha occ. eigenvalues -- -0.91321 -0.89349 -0.77252 -0.76754 -0.70812
 Alpha occ. eigenvalues -- -0.67317 -0.66654 -0.63787 -0.61741 -0.59182
 Alpha occ. eigenvalues -- -0.56611 -0.56153 -0.55249 -0.50823 -0.47203
 Alpha occ. eigenvalues -- -0.43913 -0.42817 -0.34995
 Alpha virt. eigenvalues -- 0.11657 0.19016 0.20237 0.24350 0.25707
 Alpha virt. eigenvalues -- 0.28295 0.30074 0.31657 0.36400 0.38789
 Alpha virt. eigenvalues -- 0.39944 0.42449 0.44458 0.48737 0.51512
 Alpha virt. eigenvalues -- 0.53682 0.56425 0.66320 0.68550 0.71983
 Alpha virt. eigenvalues -- 0.74234 0.74503 0.78396 0.79028 0.81336
 Alpha virt. eigenvalues -- 0.84729 0.86107 0.90033 0.93479 0.95753
 Alpha virt. eigenvalues -- 0.96433 0.98942 0.99415 1.02284 1.04485
 Alpha virt. eigenvalues -- 1.07027 1.10328 1.10862 1.11533 1.15069
 Alpha virt. eigenvalues -- 1.16870 1.17795 1.19527 1.23101 1.27965
 Alpha virt. eigenvalues -- 1.28400 1.31844 1.34271 1.34767 1.38076
 Alpha virt. eigenvalues -- 1.40366 1.43657 1.46038 1.51771 1.58461
 Alpha virt. eigenvalues -- 1.59379 1.65239 1.66117 1.68068 1.69738
 Alpha virt. eigenvalues -- 1.71877 1.71967 1.81167 1.83444 1.87489
 Alpha virt. eigenvalues -- 2.02690 2.07169 2.07671 2.08717 2.09824
 Alpha virt. eigenvalues -- 2.12295 2.14779 2.15717 2.19953 2.21653
 Alpha virt. eigenvalues -- 2.28554 2.29522 2.32704 2.33791 2.41977
 Alpha virt. eigenvalues -- 2.46429 2.48692 2.50809 2.56398 2.60347
 Alpha virt. eigenvalues -- 2.64861 2.66384 2.66529 2.69474 2.73313
 Alpha virt. eigenvalues -- 2.77399 2.91047 2.95982 3.00492 3.01076
 Alpha virt. eigenvalues -- 3.01396 3.03943 3.17752 3.19411 3.24447
 Alpha virt. eigenvalues -- 3.35662 3.38841 3.41801 3.63869 3.83232
 Alpha virt. eigenvalues -- 4.34722 4.39544 4.44923 4.57794 4.59863
 Alpha virt. eigenvalues -- 4.71930 4.88597 5.03695 5.12229
          Condensed to atoms (all electrons):
              1 2 3 4 5 6
     1 N 7.331196 0.289495 -0.128487 -0.008413 -0.042390 0.237042
     2 C 0.289495 3.773665 0.279619 -0.013154 0.000577 -0.033663
     3 N -0.128487 0.279619 7.534769 0.238989 -0.116577 -0.000911
     4 C -0.008413 -0.013154 0.238989 4.000224 0.389534 -0.049806
     5 C -0.042390 0.000577 -0.116577 0.389534 5.232368 0.629141
     6 C 0.237042 -0.033663 -0.000911 -0.049806 0.629141 4.753821
     7 O -0.095328 0.687217 -0.091899 0.000243 0.000073 0.001559
     8 O -0.000053 0.000653 -0.096896 0.652474 -0.093123 0.003331
     9 H -0.039164 0.001512 -0.000449 0.001888 -0.021060 0.387176
    10 C 0.002645 0.000103 0.003208 -0.034410 0.324177 -0.042733
    11 H -0.000028 -0.000004 -0.000016 -0.004070 -0.037234 0.000253
    12 H -0.000028 -0.000004 -0.000017 -0.004067 -0.037233 0.000248
    13 H 0.000139 -0.000014 -0.000010 0.004194 -0.047687 -0.003700
    14 H 0.003815 -0.011830 0.301691 -0.009033 0.005350 -0.000873
    15 H 0.318419 -0.008703 0.004308 -0.000159 0.001510 -0.019174
              7 8 9 10 11 12
     1 N -0.095328 -0.000053 -0.039164 0.002645 -0.000028 -0.000028
     2 C 0.687217 0.000653 0.001512 0.000103 -0.000004 -0.000004
     3 N -0.091899 -0.096896 -0.000449 0.003208 -0.000016 -0.000017
     4 C 0.000243 0.652474 0.001888 -0.034410 -0.004070 -0.004067
     5 C 0.000073 -0.093123 -0.021060 0.324177 -0.037234 -0.037233
     6 C 0.001559 0.003331 0.387176 -0.042733 0.000253 0.000248
     7 O 8.093951 -0.000021 -0.000063 0.000001 0.000000 0.000000
     8 O -0.000021 8.102285 -0.000049 0.005589 0.001782 0.001778
     9 H -0.000063 -0.000049 0.430529 -0.000828 0.000026 0.000026
    10 C 0.000001 0.005589 -0.000828 5.035549 0.393836 0.393822
    11 H 0.000000 0.001782 0.000026 0.393836 0.505288 -0.029387
    12 H 0.000000 0.001778 0.000026 0.393822 -0.029387 0.505339
    13 H 0.000000 0.000200 0.002093 0.397708 -0.025785 -0.025787
    14 H 0.003219 0.005050 0.000014 -0.000071 -0.000001 -0.000001
    15 H 0.004870 0.000003 -0.002356 -0.000069 0.000001 0.000001
             13 14 15
     1 N 0.000139 0.003815 0.318419
     2 C -0.000014 -0.011830 -0.008703
     3 N -0.000010 0.301691 0.004308
     4 C 0.004194 -0.009033 -0.000159
     5 C -0.047687 0.005350 0.001510
     6 C -0.003700 -0.000873 -0.019174
     7 O 0.000000 0.003219 0.004870
     8 O 0.000200 0.005050 0.000003
     9 H 0.002093 0.000014 -0.002356
    10 C 0.397708 -0.000071 -0.000069
    11 H -0.025785 -0.000001 0.000001
    12 H -0.025787 -0.000001 0.000001
    13 H 0.533919 0.000002 -0.000004
    14 H 0.000002 0.278006 -0.000065
    15 H -0.000004 -0.000065 0.281652
 Mulliken atomic charges:
              1
     1 N -0.868861
     2 C 1.034530
     3 N -0.927322
     4 C 0.835565
     5 C -0.187426
     6 C 0.138289
     7 O -0.603821
     8 O -0.583002
     9 H 0.240705
    10 C -0.478526
    11 H 0.195338
    12 H 0.195307
    13 H 0.164732
    14 H 0.424727
    15 H 0.419766
 Sum of Mulliken charges= 0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1 N -0.449095
     2 C 1.034530
     3 N -0.502595
     4 C 0.835565
     5 C -0.187426
     6 C 0.378994
     7 O -0.603821
     8 O -0.583002
     9 H 0.000000
    10 C 0.076851
    11 H 0.000000
    12 H 0.000000
    13 H 0.000000
    14 H 0.000000
    15 H 0.000000
 Sum of Mulliken charges= 0.00000
 Entering OneElI...
 OneElI was handed 131036850 working-precision words.
 Multipole integrals L=0 to 4 MinM= 0 MaxM= 0.
 Requested accuracy = 0.1000D-12
 PrsmSu: NPrtUS= 1 ThrOK=F
 PRISM was handed 130945573 working-precision words and 1110 shell-pairs
 Electronic moments (au):
   -66.00000000 0.42482352 -1.75558148 -0.00022630
  -734.74555769 -340.46709617 -44.13233152 -2.39841353
     0.00226760 -0.00003402 96.75080020 -81.88888792
    -0.01185563 -281.18804349 118.71954121 -0.09780286
   -35.19468757 8.46912198 0.03966765 0.12216619
-17724.61221140 -3988.16336010 -156.77038020 1599.27652988
     0.06485539 -717.08844985 0.11802572 -0.06646420
     0.00334091 -2368.93352431 -609.84019798 -220.89610035
     0.07385155 0.08911171 26.94382954
 Electronic spatial extent (au): <R**2>= 1119.3450
 Nuclear moments (au):
    66.00000000 0.00000000 0.00000000 0.00000000
   687.67270950 305.66962649 5.43539309 0.00000000
     0.00000000 0.00000000 -47.16929974 54.60538573
     0.01130358 246.68214040 -139.53404384 0.09238750
    31.75254266 -2.48520637 -0.02976594 -0.12100045
 14925.80044931 2983.55153388 14.77167708 -1549.50128606
    -0.04337026 679.64556896 -0.09783324 0.06469058
    -0.01085966 1794.86145781 185.49320570 1.13640279
    -0.06776023 -0.09102153 -14.51818506
 Total moments (au):
     0.00000000 0.42482352 -1.75558148 -0.00022630
   -47.07284819 -34.79746967 -38.69693844 -2.39841353
     0.00226760 -0.00003402 49.58150046 -27.28350219
    -0.00055205 -34.50590309 -20.81450263 -0.00541535
    -3.44214491 5.98391561 0.00990171 0.00116573
 -2798.81176209 -1004.61182622 -141.99870312 49.77524383
     0.02148514 -37.44288089 0.02019248 -0.00177362
    -0.00751875 -574.07206649 -424.34699228 -219.75969756
     0.00609132 -0.00190982 12.42564447
 Traceless Quadrup. (au):
    -6.88376275 5.39161576 1.49214700 -2.39841353
     0.00226760 -0.00003402
 Charge= 0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X= 1.0798 Y= -4.4622 Z= -0.0006 Tot= 4.5910
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX= -63.3146 YY= -46.8038 ZZ= -52.0487
   XY= -3.2259 XZ= 0.0030 YZ= 0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX= -9.2589 YY= 7.2519 ZZ= 2.0070
   XY= -3.2259 XZ= 0.0030 YZ= 0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX= 35.2902 YYY= -19.4193 ZZZ= -0.0004 XYY= -24.5600
  XXY= -14.8150 XXZ= -0.0039 XZZ= -2.4500 YZZ= 4.2591
  YYZ= 0.0070 XYZ= 0.0008
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX= -1054.1666 YYYY= -378.3850 ZZZZ= -53.4835 XXXY= 18.7477
 XXXZ= 0.0081 YYYX= -14.1028 YYYZ= 0.0076 ZZZX= -0.0007
 ZZZY= -0.0028 XXYY= -216.2230 XXZZ= -159.8294 YYZZ= -82.7720
 XXYZ= 0.0023 YYXZ= -0.0007 ZZXY= 4.6801
 N-N= 4.430235591502D+02 E-N=-1.944739802242D+03 KE= 4.507382355014D+02
 Entering OneElI...
 OneElI was handed 130993110 working-precision words.
 Calculate electrostatic properties
    NBasis = 147 MinDer = 0 MaxDer = 0
    NGrid = 15 NMatD = 1
 Requested accuracy = 0.1000D-12
 PrsmSu: NPrtUS= 1 ThrOK=F
 PRISM was handed 130905504 working-precision words and 1070 shell-pairs
 --------------------------------------------------------
       Center ---- EFG at Nuclei ----
                      3XX-RR 3YY-RR 3ZZ-RR
 --------------------------------------------------------
     1 Atom -0.477837 -0.462306 0.940144
     2 Atom 0.345337 0.091151 -0.436488
     3 Atom -0.429650 -0.417520 0.847169
     4 Atom 0.083718 0.422698 -0.506416
     5 Atom 0.093415 0.033188 -0.126603
     6 Atom 0.012151 0.315310 -0.327461
     7 Atom -0.936891 1.414804 -0.477913
     8 Atom 0.802685 0.049606 -0.852291
     9 Atom 0.114352 -0.290837 0.176486
    10 Atom -0.095040 0.033049 0.061991
    11 Atom 0.067238 0.080220 -0.147458
    12 Atom 0.067303 0.080458 -0.147761
    13 Atom 0.126883 -0.293906 0.167023
    14 Atom 0.098375 -0.344577 0.246203
    15 Atom -0.073302 -0.183779 0.257081
 --------------------------------------------------------
                        XY XZ YZ
 --------------------------------------------------------
     1 Atom 0.039075 -0.000444 0.000400
     2 Atom -0.039966 -0.000094 0.000130
     3 Atom -0.048485 -0.000014 -0.000822
     4 Atom 0.032522 -0.000099 -0.000037
     5 Atom 0.041032 0.000028 0.000049
     6 Atom 0.130253 0.000023 -0.000094
     7 Atom 0.387845 0.000986 0.000347
     8 Atom -1.195942 -0.000246 0.000094
     9 Atom 0.119207 -0.000036 0.000114
    10 Atom 0.043993 -0.000003 -0.000024
    11 Atom -0.079272 0.158343 0.161120
    12 Atom -0.079120 -0.158365 -0.160962
    13 Atom 0.098308 0.000035 -0.000163
    14 Atom 0.204129 0.000024 -0.000092
    15 Atom -0.300726 0.000040 0.000086
 --------------------------------------------------------

 ---------------------------------------------------------------------------------
              Nuclear Quadrupole in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes

              Baa -0.5099 -19.666 -7.017 -6.560 0.7730 -0.6345 0.0004
     1 N(14) Bbb -0.4302 -16.593 -5.921 -5.535 0.6345 0.7730 0.0000
              Bcc 0.9401 36.259 12.938 12.095 -0.0003 0.0003 1.0000
 
              Baa -0.4365 -58.572 -20.900 -19.538 0.0001 -0.0002 1.0000
     2 C(13) Bbb 0.0850 11.408 4.071 3.805 0.1517 0.9884 0.0002
              Bcc 0.3515 47.164 16.829 15.732 0.9884 -0.1517 -0.0001
 
              Baa -0.4724 -18.221 -6.502 -6.078 0.7497 0.6618 0.0004
     3 N(14) Bbb -0.3747 -14.452 -5.157 -4.821 -0.6618 0.7497 0.0005
              Bcc 0.8472 32.673 11.659 10.899 0.0000 -0.0007 1.0000
 
              Baa -0.5064 -67.956 -24.248 -22.668 0.0002 0.0000 1.0000
     4 C(13) Bbb 0.0806 10.819 3.861 3.609 0.9955 -0.0946 -0.0002
              Bcc 0.4258 57.137 20.388 19.059 0.0946 0.9955 0.0000
 
              Baa -0.1266 -16.989 -6.062 -5.667 -0.0001 -0.0003 1.0000
     5 C(13) Bbb 0.0124 1.665 0.594 0.555 -0.4519 0.8921 0.0002
              Bcc 0.1142 15.324 5.468 5.112 0.8921 0.4519 0.0002
 
              Baa -0.3275 -43.942 -15.680 -14.658 -0.0001 0.0002 1.0000
     6 C(13) Bbb -0.0361 -4.848 -1.730 -1.617 0.9377 -0.3475 0.0002
              Bcc 0.3636 48.790 17.409 16.274 0.3475 0.9377 -0.0001
 
              Baa -0.9992 72.302 25.799 24.117 0.9873 -0.1586 -0.0018
     7 O(17) Bbb -0.4779 34.581 12.339 11.535 0.0017 -0.0005 1.0000
              Bcc 1.4771 -106.883 -38.139 -35.652 0.1586 0.9873 0.0003
 
              Baa -0.8523 61.671 22.006 20.571 0.0018 0.0022 1.0000
     8 O(17) Bbb -0.8277 59.890 21.370 19.977 0.5915 0.8063 -0.0028
              Bcc 1.6800 -121.561 -43.376 -40.548 0.8063 -0.5915 -0.0001
 
              Baa -0.3233 -172.501 -61.553 -57.540 -0.2628 0.9649 -0.0002
     9 H(1) Bbb 0.1468 78.337 27.952 26.130 0.9649 0.2628 0.0002
              Bcc 0.1765 94.164 33.600 31.410 -0.0002 0.0002 1.0000
 
              Baa -0.1087 -14.586 -5.205 -4.865 0.9551 -0.2964 0.0000
    10 C(13) Bbb 0.0467 6.267 2.236 2.090 0.2964 0.9551 0.0015
              Bcc 0.0620 8.319 2.968 2.775 -0.0004 -0.0015 1.0000
 
              Baa -0.3133 -167.156 -59.645 -55.757 -0.4219 -0.4150 0.8061
    11 H(1) Bbb 0.1493 79.654 28.423 26.570 0.8961 -0.3261 0.3011
              Bcc 0.1640 87.502 31.223 29.187 0.1379 0.8493 0.5095
 
              Baa -0.3133 -167.156 -59.645 -55.757 0.4217 0.4144 0.8065
    12 H(1) Bbb 0.1493 79.656 28.423 26.570 0.8961 -0.3262 -0.3010
              Bcc 0.1640 87.500 31.222 29.187 0.1383 0.8496 -0.5089
 
              Baa -0.3157 -168.464 -60.112 -56.194 -0.2168 0.9762 0.0003
    13 H(1) Bbb 0.1487 79.349 28.314 26.468 0.9762 0.2168 0.0001
              Bcc 0.1670 89.116 31.799 29.726 0.0000 -0.0003 1.0000
 
              Baa -0.4243 -226.386 -80.780 -75.514 -0.3638 0.9315 0.0001
    14 H(1) Bbb 0.1781 95.024 33.907 31.697 0.9315 0.3638 0.0002
              Bcc 0.2462 131.362 46.873 43.818 -0.0001 -0.0002 1.0000
 
              Baa -0.4343 -231.721 -82.684 -77.294 0.6401 0.7683 -0.0001
    15 H(1) Bbb 0.1772 94.554 33.739 31.540 0.7683 -0.6401 0.0003
              Bcc 0.2571 137.166 48.944 45.754 -0.0001 0.0003 1.0000
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link 601 at Mon Jun 27 17:14:51 2005, MaxMem= 131072000 cpu: 0.4
 (Enter /export/home/ak2328/gdvd01+/gdv/l602.exe)
 Merz-Kollman atomic radii used.
 Atom Element Radius
    1 7 1.50
    2 6 1.50
    3 7 1.50
    4 6 1.50
    5 6 1.50
    6 6 1.50
    7 8 1.40
    8 8 1.40
    9 1 1.20
   10 6 1.50
   11 1 1.20
   12 1 1.20
   13 1 1.20
   14 1 1.20
   15 1 1.20
 Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200

 **********************************************************************

            Electrostatic Properties Using The SCF Density

 **********************************************************************

       Atomic Center 1 is at -1.109738 -1.234337 -0.000366
       Atomic Center 2 is at -1.663529 0.016778 -0.000289
       Atomic Center 3 is at -0.731606 1.021928 0.000384
       Atomic Center 4 is at 0.650640 0.898970 -0.000163
       Atomic Center 5 is at 1.148785 -0.485241 0.000064
       Atomic Center 6 is at 0.248500 -1.463928 0.000098
       Atomic Center 7 is at -2.842127 0.210066 0.000208
       Atomic Center 8 is at 1.345684 1.871132 -0.000261
       Atomic Center 9 is at 0.527770 -2.500105 0.000359
       Atomic Center 10 is at 2.636696 -0.697420 0.000148
       Atomic Center 11 is at 3.091443 -0.241619 -0.872004
       Atomic Center 12 is at 3.091285 -0.242291 0.872737
       Atomic Center 13 is at 2.875741 -1.754868 -0.000229
       Atomic Center 14 is at -1.095395 1.951707 0.000522
       Atomic Center 15 is at -1.756443 -1.990504 -0.000232
      ESP Fit Center 16 is at -1.109738 -1.234337 2.099634
      ESP Fit Center 17 is at -0.584738 -0.325011 1.818287
      ESP Fit Center 18 is at -2.159738 -1.234337 1.818287
      ESP Fit Center 19 is at -1.634738 -2.143664 1.818287
      ESP Fit Center 20 is at -0.584738 -2.143664 1.818287
      ESP Fit Center 21 is at -0.584738 -0.325011 -1.819020
      ESP Fit Center 22 is at -2.159738 -1.234337 -1.819020
      ESP Fit Center 23 is at -1.634738 -2.143664 -1.819020
      ESP Fit Center 24 is at -0.584738 -2.143664 -1.819020
      ESP Fit Center 25 is at -1.109738 -1.234337 -2.100366
      ESP Fit Center 26 is at -1.663529 0.016778 2.099711
      ESP Fit Center 27 is at -2.188529 0.926105 1.818365
      ESP Fit Center 28 is at -2.188529 -0.892548 1.818365
      ESP Fit Center 29 is at -2.188529 0.926105 -1.818942
      ESP Fit Center 30 is at -2.188529 -0.892548 -1.818942
      ESP Fit Center 31 is at -1.663529 0.016778 -2.100289
      ESP Fit Center 32 is at -0.731606 1.021928 2.100384
      ESP Fit Center 33 is at -0.206606 1.931254 1.819038
      ESP Fit Center 34 is at -1.256606 1.931254 1.819038
      ESP Fit Center 35 is at -0.206606 0.112601 1.819038
      ESP Fit Center 36 is at -0.206606 1.931254 -1.818269
      ESP Fit Center 37 is at -1.256606 1.931254 -1.818269
      ESP Fit Center 38 is at -0.206606 0.112601 -1.818269
      ESP Fit Center 39 is at -0.731606 1.021928 -2.099616
      ESP Fit Center 40 is at 0.650640 0.898970 2.099837
      ESP Fit Center 41 is at 1.700640 0.898970 1.818490
      ESP Fit Center 42 is at 0.125640 1.808296 1.818490
      ESP Fit Center 43 is at 0.125640 -0.010357 1.818490
      ESP Fit Center 44 is at 1.700640 0.898970 -1.818816
      ESP Fit Center 45 is at 0.125640 1.808296 -1.818816
      ESP Fit Center 46 is at 0.125640 -0.010357 -1.818816
      ESP Fit Center 47 is at 0.650640 0.898970 -2.100163
      ESP Fit Center 48 is at 1.148785 -0.485241 2.100064
      ESP Fit Center 49 is at 1.673785 0.424086 1.818717
      ESP Fit Center 50 is at 1.673785 -1.394568 1.818717
      ESP Fit Center 51 is at 1.673785 0.424086 -1.818590
      ESP Fit Center 52 is at 1.673785 -1.394568 -1.818590
      ESP Fit Center 53 is at 1.148785 -0.485241 -2.099936
      ESP Fit Center 54 is at 0.248500 -1.463928 2.100098
      ESP Fit Center 55 is at -0.276500 -0.554601 1.818751
      ESP Fit Center 56 is at -0.276500 -2.373254 1.818751
      ESP Fit Center 57 is at 0.773500 -2.373254 1.818751
      ESP Fit Center 58 is at -0.276500 -0.554601 -1.818555
      ESP Fit Center 59 is at -0.276500 -2.373254 -1.818555
      ESP Fit Center 60 is at 0.773500 -2.373254 -1.818555
      ESP Fit Center 61 is at 0.248500 -1.463928 -2.099902
      ESP Fit Center 62 is at -2.842127 0.210066 1.960208
      ESP Fit Center 63 is at -2.352127 1.058771 1.697618
      ESP Fit Center 64 is at -3.332127 1.058771 1.697618
      ESP Fit Center 65 is at -3.822127 0.210066 1.697618
      ESP Fit Center 66 is at -3.332127 -0.638639 1.697618
      ESP Fit Center 67 is at -3.366656 1.824399 0.980208
      ESP Fit Center 68 is at -4.215361 1.207779 0.980208
      ESP Fit Center 69 is at -4.539537 0.210066 0.980208
      ESP Fit Center 70 is at -4.215361 -0.787646 0.980208
      ESP Fit Center 71 is at -3.366656 -1.404266 0.980208
      ESP Fit Center 72 is at -2.842127 2.170066 0.000208
      ESP Fit Center 73 is at -3.822127 1.907476 0.000208
      ESP Fit Center 74 is at -4.539537 1.190066 0.000208
      ESP Fit Center 75 is at -4.802127 0.210066 0.000208
      ESP Fit Center 76 is at -4.539537 -0.769934 0.000208
      ESP Fit Center 77 is at -3.822127 -1.487343 0.000208
      ESP Fit Center 78 is at -3.366656 1.824399 -0.979792
      ESP Fit Center 79 is at -4.215361 1.207779 -0.979792
      ESP Fit Center 80 is at -4.539537 0.210066 -0.979792
      ESP Fit Center 81 is at -4.215361 -0.787646 -0.979792
      ESP Fit Center 82 is at -3.366656 -1.404266 -0.979792
      ESP Fit Center 83 is at -2.352127 1.058771 -1.697202
      ESP Fit Center 84 is at -3.332127 1.058771 -1.697202
      ESP Fit Center 85 is at -3.822127 0.210066 -1.697202
      ESP Fit Center 86 is at -3.332127 -0.638639 -1.697202
      ESP Fit Center 87 is at -2.842127 0.210066 -1.959792
      ESP Fit Center 88 is at 1.345684 1.871132 1.959739
      ESP Fit Center 89 is at 2.325684 1.871132 1.697149
      ESP Fit Center 90 is at 1.835684 2.719837 1.697149
      ESP Fit Center 91 is at 0.855684 2.719837 1.697149
      ESP Fit Center 92 is at 3.043093 1.871132 0.979739
      ESP Fit Center 93 is at 2.718917 2.868845 0.979739
      ESP Fit Center 94 is at 1.870212 3.485465 0.979739
      ESP Fit Center 95 is at 0.821155 3.485465 0.979739
      ESP Fit Center 96 is at -0.027550 2.868845 0.979739
      ESP Fit Center 97 is at 3.305684 1.871132 -0.000261
      ESP Fit Center 98 is at 3.043093 2.851132 -0.000261
      ESP Fit Center 99 is at 2.325684 3.568542 -0.000261
      ESP Fit Center 100 is at 1.345684 3.831132 -0.000261
      ESP Fit Center 101 is at 0.365684 3.568542 -0.000261
      ESP Fit Center 102 is at 3.043093 1.871132 -0.980261
      ESP Fit Center 103 is at 2.718917 2.868845 -0.980261
      ESP Fit Center 104 is at 1.870212 3.485465 -0.980261
      ESP Fit Center 105 is at 0.821155 3.485465 -0.980261
      ESP Fit Center 106 is at -0.027550 2.868845 -0.980261
      ESP Fit Center 107 is at 2.325684 1.871132 -1.697671
      ESP Fit Center 108 is at 1.835684 2.719837 -1.697671
      ESP Fit Center 109 is at 0.855684 2.719837 -1.697671
      ESP Fit Center 110 is at 1.345684 1.871132 -1.960261
      ESP Fit Center 111 is at 1.515250 -2.500105 1.359508
      ESP Fit Center 112 is at -0.271117 -3.080530 1.359508
      ESP Fit Center 113 is at 0.832918 -3.439253 1.359508
      ESP Fit Center 114 is at -0.271117 -3.883818 0.519508
      ESP Fit Center 115 is at 0.805221 -4.073606 0.519508
      ESP Fit Center 116 is at 1.751737 -3.527135 0.519508
      ESP Fit Center 117 is at -0.271117 -3.883818 -0.518789
      ESP Fit Center 118 is at 0.805221 -4.073606 -0.518789
      ESP Fit Center 119 is at 1.751737 -3.527135 -0.518789
      ESP Fit Center 120 is at 1.515250 -2.500105 -1.358789
      ESP Fit Center 121 is at -0.271117 -3.080530 -1.358789
      ESP Fit Center 122 is at 0.832918 -3.439253 -1.358789
      ESP Fit Center 123 is at 2.111696 -1.606747 1.818801
      ESP Fit Center 124 is at 4.736696 -0.697420 0.000148
      ESP Fit Center 125 is at 4.496154 0.278499 0.000148
      ESP Fit Center 126 is at 3.829632 1.030846 0.000148
      ESP Fit Center 127 is at 2.111696 -1.606747 -1.818506
      ESP Fit Center 128 is at 4.689218 -0.241619 -0.352855
      ESP Fit Center 129 is at 4.315410 0.785411 -0.352855
      ESP Fit Center 130 is at 3.368894 1.331882 -0.352855
      ESP Fit Center 131 is at 4.689218 -0.241619 -1.391152
      ESP Fit Center 132 is at 4.315410 0.785411 -1.391152
      ESP Fit Center 133 is at 3.368894 1.331882 -1.391152
      ESP Fit Center 134 is at 4.315410 -1.268649 -1.391152
      ESP Fit Center 135 is at 4.078922 -0.241619 -2.231152
      ESP Fit Center 136 is at 3.396591 0.697530 -2.231152
      ESP Fit Center 137 is at 2.292556 0.338807 -2.231152
      ESP Fit Center 138 is at 2.292556 -0.822045 -2.231152
      ESP Fit Center 139 is at 3.396591 -1.180767 -2.231152
      ESP Fit Center 140 is at 3.091443 -0.241619 -2.552004
      ESP Fit Center 141 is at 3.091285 -0.242291 2.552737
      ESP Fit Center 142 is at 4.078764 -0.242291 2.231886
      ESP Fit Center 143 is at 3.396432 0.696858 2.231886
      ESP Fit Center 144 is at 2.292397 0.338135 2.231886
      ESP Fit Center 145 is at 2.292397 -0.822717 2.231886
      ESP Fit Center 146 is at 3.396432 -1.181440 2.231886
      ESP Fit Center 147 is at 4.689060 -0.242291 1.391886
      ESP Fit Center 148 is at 4.315251 0.784739 1.391886
      ESP Fit Center 149 is at 3.368735 1.331210 1.391886
      ESP Fit Center 150 is at 4.315251 -1.269321 1.391886
      ESP Fit Center 151 is at 4.689060 -0.242291 0.353589
      ESP Fit Center 152 is at 4.315251 0.784739 0.353589
      ESP Fit Center 153 is at 3.368735 1.331210 0.353589
      ESP Fit Center 154 is at 3.863220 -1.754868 1.358920
      ESP Fit Center 155 is at 2.076854 -2.335294 1.358920
      ESP Fit Center 156 is at 3.180889 -2.694016 1.358920
      ESP Fit Center 157 is at 4.473516 -1.754868 0.518920
      ESP Fit Center 158 is at 2.076854 -3.138582 0.518920
      ESP Fit Center 159 is at 3.153192 -3.328369 0.518920
      ESP Fit Center 160 is at 4.099708 -2.781898 0.518920
      ESP Fit Center 161 is at 4.473516 -1.754868 -0.519377
      ESP Fit Center 162 is at 2.076854 -3.138582 -0.519377
      ESP Fit Center 163 is at 3.153192 -3.328369 -0.519377
      ESP Fit Center 164 is at 4.099708 -2.781898 -0.519377
      ESP Fit Center 165 is at 3.863220 -1.754868 -1.359377
      ESP Fit Center 166 is at 2.076854 -2.335294 -1.359377
      ESP Fit Center 167 is at 3.180889 -2.694016 -1.359377
      ESP Fit Center 168 is at -0.790247 2.890856 1.359670
      ESP Fit Center 169 is at -1.894282 2.532133 1.359670
      ESP Fit Center 170 is at -0.817944 3.525208 0.519670
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      ESP Fit Center 480 is at 0.798990 2.818033 2.270180
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      ESP Fit Center 487 is at 3.559200 2.937106 0.560492
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      ESP Fit Center 493 is at 2.877485 3.791950 -0.561014
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      ESP Fit Center 497 is at 3.003134 2.936311 -1.571456
      ESP Fit Center 498 is at 2.164141 3.663303 -1.571456
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      ESP Fit Center 502 is at 1.892377 2.818033 -2.270703
      ESP Fit Center 503 is at 0.798990 2.818033 -2.270703
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      ESP Fit Center 507 is at -0.697222 -3.913821 1.080359
      ESP Fit Center 508 is at 0.261554 -4.351679 1.080359
      ESP Fit Center 509 is at 1.304852 -4.201676 1.080359
      ESP Fit Center 510 is at 2.101432 -3.511435 1.080359
      ESP Fit Center 511 is at -0.238176 -4.519740 0.000359
      ESP Fit Center 512 is at 0.788130 -4.644356 0.000359
      ESP Fit Center 513 is at 1.754790 -4.277750 0.000359
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      ESP Fit Center 515 is at 0.261554 -4.351679 -1.079641
      ESP Fit Center 516 is at 1.304852 -4.201676 -1.079641
      ESP Fit Center 517 is at 2.101432 -3.511435 -1.079641
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      ESP Fit Center 519 is at 1.067770 -3.435412 -1.870255
      ESP Fit Center 520 is at 2.120074 -1.592237 2.494622
      ESP Fit Center 521 is at 4.884140 -1.779732 1.033393
      ESP Fit Center 522 is at 5.336696 -0.697420 0.000148
      ESP Fit Center 523 is at 5.131171 0.335825 0.000148
      ESP Fit Center 524 is at 4.545885 1.211768 0.000148
      ESP Fit Center 525 is at 5.131171 -1.730665 0.000148
      ESP Fit Center 526 is at 4.884140 -1.779732 -1.033098
      ESP Fit Center 527 is at 2.120074 -1.592237 -2.494327
      ESP Fit Center 528 is at 5.251443 -0.241619 -0.872004
      ESP Fit Center 529 is at 5.004028 0.762183 -0.872004
      ESP Fit Center 530 is at 4.318463 1.536026 -0.872004
      ESP Fit Center 531 is at 4.962058 -0.241619 -1.952004
      ESP Fit Center 532 is at 4.665105 0.769712 -1.952004
      ESP Fit Center 533 is at 3.868525 1.459952 -1.952004
      ESP Fit Center 534 is at 4.665105 -1.252950 -1.952004
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      ESP Fit Center 536 is at 3.631443 0.693689 -2.742619
      ESP Fit Center 537 is at 2.551443 0.693689 -2.742619
      ESP Fit Center 538 is at 2.011443 -0.241619 -2.742619
      ESP Fit Center 539 is at 2.551443 -1.176926 -2.742619
      ESP Fit Center 540 is at 3.631443 -1.176926 -2.742619
      ESP Fit Center 541 is at 3.091443 -0.241619 -3.032004
      ESP Fit Center 542 is at 3.091285 -0.242291 3.032737
      ESP Fit Center 543 is at 4.171285 -0.242291 2.743352
      ESP Fit Center 544 is at 3.631285 0.693016 2.743352
      ESP Fit Center 545 is at 2.551285 0.693016 2.743352
      ESP Fit Center 546 is at 2.011285 -0.242291 2.743352
      ESP Fit Center 547 is at 2.551285 -1.177598 2.743352
      ESP Fit Center 548 is at 3.631285 -1.177598 2.743352
      ESP Fit Center 549 is at 4.961900 -0.242291 1.952737
      ESP Fit Center 550 is at 4.664946 0.769040 1.952737
      ESP Fit Center 551 is at 3.868366 1.459280 1.952737
      ESP Fit Center 552 is at 4.664946 -1.253622 1.952737
      ESP Fit Center 553 is at 5.251285 -0.242291 0.872737
      ESP Fit Center 554 is at 5.003870 0.761511 0.872737
      ESP Fit Center 555 is at 4.318304 1.535354 0.872737
      ESP Fit Center 556 is at 2.335741 -2.690175 1.870386
      ESP Fit Center 557 is at 3.415741 -2.690175 1.870386
      ESP Fit Center 558 is at 2.609525 -3.606443 1.079771
      ESP Fit Center 559 is at 3.652823 -3.456439 1.079771
      ESP Fit Center 560 is at 4.449402 -2.766199 1.079771
      ESP Fit Center 561 is at 3.136100 -3.899119 -0.000229
      ESP Fit Center 562 is at 4.102761 -3.532513 -0.000229
      ESP Fit Center 563 is at 4.788326 -2.758670 -0.000229
      ESP Fit Center 564 is at 2.609525 -3.606443 -1.080229
      ESP Fit Center 565 is at 3.652823 -3.456439 -1.080229
      ESP Fit Center 566 is at 4.449402 -2.766199 -1.080229
      ESP Fit Center 567 is at 2.335741 -2.690175 -1.870844
      ESP Fit Center 568 is at 3.415741 -2.690175 -1.870844
      ESP Fit Center 569 is at -1.635395 2.887014 1.871136
      ESP Fit Center 570 is at -0.318313 3.653278 1.080522
      ESP Fit Center 571 is at -1.361611 3.803282 1.080522
      ESP Fit Center 572 is at -2.320387 3.365423 1.080522
      ESP Fit Center 573 is at -0.835035 4.095958 0.000522
      ESP Fit Center 574 is at -1.861341 3.971342 0.000522
      ESP Fit Center 575 is at -2.712178 3.384052 0.000522
      ESP Fit Center 576 is at -0.318313 3.653278 -1.079478
      ESP Fit Center 577 is at -1.361611 3.803282 -1.079478
      ESP Fit Center 578 is at -2.320387 3.365423 -1.079478
      ESP Fit Center 579 is at -1.635395 2.887014 -1.870093
      ESP Fit Center 580 is at -2.296443 -2.925811 1.870383
      ESP Fit Center 581 is at -3.551285 -2.517517 1.079768
      ESP Fit Center 582 is at -2.981435 -3.404220 1.079768
      ESP Fit Center 583 is at -2.022659 -3.842078 1.079768
      ESP Fit Center 584 is at -3.853677 -2.507425 -0.000232
      ESP Fit Center 585 is at -3.373226 -3.422848 -0.000232
      ESP Fit Center 586 is at -2.522390 -4.010139 -0.000232
      ESP Fit Center 587 is at -1.496084 -4.134755 -0.000232
      ESP Fit Center 588 is at -3.551285 -2.517517 -1.080232
      ESP Fit Center 589 is at -2.981435 -3.404220 -1.080232
      ESP Fit Center 590 is at -2.022659 -3.842078 -1.080232
      ESP Fit Center 591 is at -2.296443 -2.925811 -1.870847
      ESP Fit Center 592 is at -1.109738 -1.234337 2.999634
      ESP Fit Center 593 is at -0.596708 -0.345743 2.818712
      ESP Fit Center 594 is at -2.135798 -1.234337 2.818712
      ESP Fit Center 595 is at -1.622768 -2.122932 2.818712
      ESP Fit Center 596 is at -0.596708 -2.122932 2.818712
      ESP Fit Center 597 is at -2.959989 -1.777620 2.297767
      ESP Fit Center 598 is at -2.372547 -2.691697 2.297767
      ESP Fit Center 599 is at -1.384173 -3.143072 2.297767
      ESP Fit Center 600 is at -2.959989 -1.777620 -2.298500
      ESP Fit Center 601 is at -2.372547 -2.691697 -2.298500
      ESP Fit Center 602 is at -1.384173 -3.143072 -2.298500
      ESP Fit Center 603 is at -0.596708 -0.345743 -2.819444
      ESP Fit Center 604 is at -2.135798 -1.234337 -2.819444
      ESP Fit Center 605 is at -1.622768 -2.122932 -2.819444
      ESP Fit Center 606 is at -0.596708 -2.122932 -2.819444
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      ESP Fit Center 608 is at -1.663529 0.016778 2.999711
      ESP Fit Center 609 is at -2.176559 0.905373 2.818789
      ESP Fit Center 610 is at -2.689589 0.016778 2.818789
      ESP Fit Center 611 is at -2.176559 -0.871816 2.818789
      ESP Fit Center 612 is at -2.176559 0.905373 -2.819366
      ESP Fit Center 613 is at -2.689589 0.016778 -2.819366
      ESP Fit Center 614 is at -2.176559 -0.871816 -2.819366
      ESP Fit Center 615 is at -1.663529 0.016778 -3.000289
      ESP Fit Center 616 is at -0.731606 1.021928 3.000384
      ESP Fit Center 617 is at -0.218575 1.910522 2.819462
      ESP Fit Center 618 is at -1.244636 1.910522 2.819462
      ESP Fit Center 619 is at -0.218575 0.133333 2.819462
      ESP Fit Center 620 is at -1.006040 2.930663 2.298518
      ESP Fit Center 621 is at -1.994415 2.479287 2.298518
      ESP Fit Center 622 is at -1.006040 2.930663 -2.297749
      ESP Fit Center 623 is at -1.994415 2.479287 -2.297749
      ESP Fit Center 624 is at -0.218575 1.910522 -2.818693
      ESP Fit Center 625 is at -1.244636 1.910522 -2.818693
      ESP Fit Center 626 is at -0.218575 0.133333 -2.818693
      ESP Fit Center 627 is at -0.731606 1.021928 -2.999616
      ESP Fit Center 628 is at 0.650640 0.898970 2.999837
      ESP Fit Center 629 is at 1.676700 0.898970 2.818915
      ESP Fit Center 630 is at 1.163670 1.787564 2.818915
      ESP Fit Center 631 is at 0.137610 1.787564 2.818915
      ESP Fit Center 632 is at 0.137610 0.010375 2.818915
      ESP Fit Center 633 is at 1.676700 0.898970 -2.819241
      ESP Fit Center 634 is at 1.163670 1.787564 -2.819241
      ESP Fit Center 635 is at 0.137610 1.787564 -2.819241
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      ESP Fit Center 638 is at 1.148785 -0.485241 3.000064
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      ESP Fit Center 640 is at 1.661815 -1.373835 2.819141
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      ESP Fit Center 663 is at -3.832077 1.924709 1.980107
      ESP Fit Center 664 is at -4.556770 1.200016 1.980107
      ESP Fit Center 665 is at -4.822026 0.210066 1.980107
      ESP Fit Center 666 is at -4.556770 -0.779883 1.980107
      ESP Fit Center 667 is at -3.832077 -1.504576 1.980107
      ESP Fit Center 668 is at -3.112528 2.782758 1.071721
      ESP Fit Center 669 is at -4.135559 2.450355 1.071721
      ESP Fit Center 670 is at -4.934943 1.730586 1.071721
      ESP Fit Center 671 is at -5.372461 0.747905 1.071721
      ESP Fit Center 672 is at -5.372461 -0.327773 1.071721
      ESP Fit Center 673 is at -4.934943 -1.310453 1.071721
      ESP Fit Center 674 is at -4.135559 -2.030222 1.071721
      ESP Fit Center 675 is at -3.608384 2.903178 0.000208
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      ESP Fit Center 677 is at -5.222735 1.684076 0.000208
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      ESP Fit Center 685 is at -5.372461 0.747905 -1.071306
      ESP Fit Center 686 is at -5.372461 -0.327773 -1.071306
      ESP Fit Center 687 is at -4.934943 -1.310453 -1.071306
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      ESP Fit Center 690 is at -3.832077 1.924709 -1.979691
      ESP Fit Center 691 is at -4.556770 1.200016 -1.979691
      ESP Fit Center 692 is at -4.822026 0.210066 -1.979691
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      ESP Fit Center 694 is at -3.832077 -1.504576 -1.979691
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      ESP Fit Center 696 is at -3.913641 0.210066 -2.586655
      ESP Fit Center 697 is at -3.377884 -0.717892 -2.586655
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      ESP Fit Center 699 is at 1.345684 1.871132 2.799739
      ESP Fit Center 700 is at 2.417197 1.871132 2.586601
      ESP Fit Center 701 is at 1.881440 2.799090 2.586601
      ESP Fit Center 702 is at 0.809927 2.799090 2.586601
      ESP Fit Center 703 is at 3.060326 2.861082 1.979638
      ESP Fit Center 704 is at 2.335633 3.585775 1.979638
      ESP Fit Center 705 is at 1.345684 3.851031 1.979638
      ESP Fit Center 706 is at 0.355734 3.585775 1.979638
      ESP Fit Center 707 is at 3.708900 2.923304 1.071252
      ESP Fit Center 708 is at 3.076633 3.793546 1.071252
      ESP Fit Center 709 is at 2.145068 4.331385 1.071252
      ESP Fit Center 710 is at 1.075283 4.443824 1.071252
      ESP Fit Center 711 is at 0.052252 4.111421 1.071252
      ESP Fit Center 712 is at 3.956606 2.882609 -0.000261
      ESP Fit Center 713 is at 3.414909 3.757480 -0.000261
      ESP Fit Center 714 is at 2.593751 4.377590 -0.000261
      ESP Fit Center 715 is at 1.604035 4.659188 -0.000261
      ESP Fit Center 716 is at 0.579427 4.564244 -0.000261
      ESP Fit Center 717 is at 3.708900 2.923304 -1.071775
      ESP Fit Center 718 is at 3.076633 3.793546 -1.071775
      ESP Fit Center 719 is at 2.145068 4.331385 -1.071775
      ESP Fit Center 720 is at 1.075283 4.443824 -1.071775
      ESP Fit Center 721 is at 0.052252 4.111421 -1.071775
      ESP Fit Center 722 is at 3.060326 2.861082 -1.980160
      ESP Fit Center 723 is at 2.335633 3.585775 -1.980160
      ESP Fit Center 724 is at 1.345684 3.851031 -1.980160
      ESP Fit Center 725 is at 0.355734 3.585775 -1.980160
      ESP Fit Center 726 is at 2.417197 1.871132 -2.587124
      ESP Fit Center 727 is at 1.881440 2.799090 -2.587124
      ESP Fit Center 728 is at 0.809927 2.799090 -2.587124
      ESP Fit Center 729 is at 1.345684 1.871132 -2.800261
      ESP Fit Center 730 is at 1.048431 -3.401915 2.162685
      ESP Fit Center 731 is at -0.701007 -3.918190 1.496735
      ESP Fit Center 732 is at 0.260731 -4.357401 1.496735
      ESP Fit Center 733 is at 1.307253 -4.206934 1.496735
      ESP Fit Center 734 is at 2.106295 -3.514561 1.496735
      ESP Fit Center 735 is at -0.931088 -4.329455 0.534410
      ESP Fit Center 736 is at 0.007110 -4.781267 0.534410
      ESP Fit Center 737 is at 1.048431 -4.781267 0.534410
      ESP Fit Center 738 is at 1.986629 -4.329455 0.534410
      ESP Fit Center 739 is at -0.931088 -4.329455 -0.533691
      ESP Fit Center 740 is at 0.007110 -4.781267 -0.533691
      ESP Fit Center 741 is at 1.048431 -4.781267 -0.533691
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      ESP Fit Center 744 is at 0.260731 -4.357401 -1.496016
      ESP Fit Center 745 is at 1.307253 -4.206934 -1.496016
      ESP Fit Center 746 is at 2.106295 -3.514561 -1.496016
      ESP Fit Center 747 is at 1.048431 -3.401915 -2.161966
      ESP Fit Center 748 is at 2.123666 -1.586014 2.819225
      ESP Fit Center 749 is at 2.362262 -2.606155 2.298281
      ESP Fit Center 750 is at 3.437767 -2.451520 2.298281
      ESP Fit Center 751 is at 5.010157 -1.754153 1.500148
      ESP Fit Center 752 is at 5.591120 -0.697420 0.521092
      ESP Fit Center 753 is at 5.391614 0.369841 0.521092
      ESP Fit Center 754 is at 5.391614 -1.764681 0.521092
      ESP Fit Center 755 is at 5.591120 -0.697420 -0.520797
      ESP Fit Center 756 is at 5.391614 0.369841 -0.520797
      ESP Fit Center 757 is at 5.391614 -1.764681 -0.520797
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      ESP Fit Center 759 is at 2.362262 -2.606155 -2.297986
      ESP Fit Center 760 is at 3.437767 -2.451520 -2.297986
      ESP Fit Center 761 is at 2.123666 -1.586014 -2.818930
      ESP Fit Center 762 is at 5.431270 -0.241619 -1.406054
      ESP Fit Center 763 is at 5.199555 0.773594 -1.406054
      ESP Fit Center 764 is at 4.550302 1.587732 -1.406054
      ESP Fit Center 765 is at 4.967839 -0.241619 -2.368379
      ESP Fit Center 766 is at 4.669968 0.772837 -2.368379
      ESP Fit Center 767 is at 3.870926 1.465211 -2.368379
      ESP Fit Center 768 is at 2.824404 1.615678 -2.368379
      ESP Fit Center 769 is at 4.669968 -1.256075 -2.368379
      ESP Fit Center 770 is at 4.132764 -0.241619 -3.034329
      ESP Fit Center 771 is at 3.612104 0.660192 -3.034329
      ESP Fit Center 772 is at 2.570783 0.660192 -3.034329
      ESP Fit Center 773 is at 2.050122 -0.241619 -3.034329
      ESP Fit Center 774 is at 2.570783 -1.143429 -3.034329
      ESP Fit Center 775 is at 3.612104 -1.143429 -3.034329
      ESP Fit Center 776 is at 3.091443 -0.241619 -3.272004
      ESP Fit Center 777 is at 3.091285 -0.242291 3.272737
      ESP Fit Center 778 is at 4.132606 -0.242291 3.035063
      ESP Fit Center 779 is at 3.611945 0.659519 3.035063
      ESP Fit Center 780 is at 2.570624 0.659519 3.035063
      ESP Fit Center 781 is at 2.049964 -0.242291 3.035063
      ESP Fit Center 782 is at 2.570624 -1.144101 3.035063
      ESP Fit Center 783 is at 3.611945 -1.144101 3.035063
      ESP Fit Center 784 is at 4.967680 -0.242291 2.369113
      ESP Fit Center 785 is at 4.669809 0.772165 2.369113
      ESP Fit Center 786 is at 3.870768 1.464538 2.369113
      ESP Fit Center 787 is at 2.824246 1.615006 2.369113
      ESP Fit Center 788 is at 4.669809 -1.256747 2.369113
      ESP Fit Center 789 is at 5.431112 -0.242291 1.406788
      ESP Fit Center 790 is at 5.199396 0.772922 1.406788
      ESP Fit Center 791 is at 4.550143 1.587059 1.406788
      ESP Fit Center 792 is at 3.396402 -2.656678 2.162097
      ESP Fit Center 793 is at 2.608702 -3.612164 1.496147
      ESP Fit Center 794 is at 3.655224 -3.461697 1.496147
      ESP Fit Center 795 is at 4.454265 -2.769324 1.496147
      ESP Fit Center 796 is at 2.355081 -4.036031 0.533822
      ESP Fit Center 797 is at 3.396402 -4.036031 0.533822
      ESP Fit Center 798 is at 4.334599 -3.584218 0.533822
      ESP Fit Center 799 is at 4.983852 -2.770081 0.533822
      ESP Fit Center 800 is at 2.355081 -4.036031 -0.534279
      ESP Fit Center 801 is at 3.396402 -4.036031 -0.534279
      ESP Fit Center 802 is at 4.334599 -3.584218 -0.534279
      ESP Fit Center 803 is at 4.983852 -2.770081 -0.534279
      ESP Fit Center 804 is at 2.608702 -3.612164 -1.496604
      ESP Fit Center 805 is at 3.655224 -3.461697 -1.496604
      ESP Fit Center 806 is at 4.454265 -2.769324 -1.496604
      ESP Fit Center 807 is at 3.396402 -2.656678 -2.162554
      ESP Fit Center 808 is at -0.315912 3.658536 1.496897
      ESP Fit Center 809 is at -1.362433 3.809004 1.496897
      ESP Fit Center 810 is at -2.324172 3.369792 1.496897
      ESP Fit Center 811 is at -0.574734 4.232870 0.534572
      ESP Fit Center 812 is at -1.616055 4.232870 0.534572
      ESP Fit Center 813 is at -2.554253 3.781057 0.534572
      ESP Fit Center 814 is at -3.203506 2.966920 0.534572
      ESP Fit Center 815 is at -0.574734 4.232870 -0.533529
      ESP Fit Center 816 is at -1.616055 4.232870 -0.533529
      ESP Fit Center 817 is at -2.554253 3.781057 -0.533529
      ESP Fit Center 818 is at -3.203506 2.966920 -0.533529
      ESP Fit Center 819 is at -0.315912 3.658536 -1.495854
      ESP Fit Center 820 is at -1.362433 3.809004 -1.495854
      ESP Fit Center 821 is at -2.324172 3.369792 -1.495854
      ESP Fit Center 822 is at -3.556831 -2.519145 1.496144
      ESP Fit Center 823 is at -2.985221 -3.408589 1.496144
      ESP Fit Center 824 is at -2.023482 -3.847800 1.496144
      ESP Fit Center 825 is at -3.864554 -3.005716 0.533819
      ESP Fit Center 826 is at -3.215301 -3.819854 0.533819
      ESP Fit Center 827 is at -2.277103 -4.271666 0.533819
      ESP Fit Center 828 is at -1.235782 -4.271666 0.533819
      ESP Fit Center 829 is at -3.864554 -3.005716 -0.534282
      ESP Fit Center 830 is at -3.215301 -3.819854 -0.534282
      ESP Fit Center 831 is at -2.277103 -4.271666 -0.534282
      ESP Fit Center 832 is at -1.235782 -4.271666 -0.534282
      ESP Fit Center 833 is at -3.556831 -2.519145 -1.496607
      ESP Fit Center 834 is at -2.985221 -3.408589 -1.496607
      ESP Fit Center 835 is at -2.023482 -3.847800 -1.496607
 Entering OneElI...
 OneElI was handed 131048877 working-precision words.
 Calculate electrostatic properties
    NBasis = 147 MinDer = 0 MaxDer = 0
    NGrid = 835 NMatD = 1
 Requested accuracy = 0.1000D-05
 PrsmSu: NPrtUS= 1 ThrOK=F
 PRISM was handed 130952545 working-precision words and 866 shell-pairs
     820 points will be used for fitting atomic charges
 Fitting point charges to eletrostatic potential
 Charges from ESP fit, RMS= 0.00130 RRMS= 0.05903:
 Charge= 0.00000 Dipole= 1.1235 -4.4927 -0.0010 Tot= 4.6310
              1
     1 N -0.597230
     2 C 0.890374
     3 N -0.722882
     4 C 0.817365
     5 C -0.100470
     6 C 0.038967
     7 O -0.638115
     8 O -0.600396
     9 H 0.177754
    10 C -0.490956
    11 H 0.159899
    12 H 0.159931
    13 H 0.137661
    14 H 0.388639
    15 H 0.379458
 -----------------------------------------------------------------

              Electrostatic Properties (Atomic Units)

 -----------------------------------------------------------------
    Center Electric -------- Electric Field --------
               Potential X Y Z
 -----------------------------------------------------------------
    1 Atom -18.263817
    2 Atom -14.548699
    3 Atom -18.280783
    4 Atom -14.587053
    5 Atom -14.704257
    6 Atom -14.638711
    7 Atom -22.337306
    8 Atom -22.334798
    9 Atom -1.043342
   10 Atom -14.718520
   11 Atom -1.110520
   12 Atom -1.110525
   13 Atom -1.103516
   14 Atom -0.984380
   15 Atom -0.967939
   16 Fit 0.012174
   17 Fit 0.024374
   18 Fit 0.010059
   19 Fit 0.023319
   20 Fit 0.026154
   21 Fit 0.024405
   22 Fit 0.010075
   23 Fit 0.023295
   24 Fit 0.026114
   25 Fit 0.012165
   26 Fit 0.012933
   27 Fit -0.005015
   28 Fit 0.007813
   29 Fit -0.004943
   30 Fit 0.007848
   31 Fit 0.012994
   32 Fit 0.004773
   33 Fit 0.000475
   34 Fit 0.005131
   35 Fit 0.023079
   36 Fit 0.000500
   37 Fit 0.005162
   38 Fit 0.023185
   39 Fit 0.004853
   40 Fit 0.010011
   41 Fit -0.001731
   42 Fit -0.000329
   43 Fit 0.021651
   44 Fit -0.001735
   45 Fit -0.000314
   46 Fit 0.021704
   47 Fit 0.010036
   48 Fit 0.005934
   49 Fit 0.008531
   50 Fit 0.010533
   51 Fit 0.008540
   52 Fit 0.010527
   53 Fit 0.005948
   54 Fit 0.014328
   55 Fit 0.020906
   56 Fit 0.029781
   57 Fit 0.025559
   58 Fit 0.020944
   59 Fit 0.029767
   60 Fit 0.025548
   61 Fit 0.014327
   62 Fit -0.022120
   63 Fit -0.011367
   64 Fit -0.036724
   65 Fit -0.041185
   66 Fit -0.027200
   67 Fit -0.037383
   68 Fit -0.048947
   69 Fit -0.048938
   70 Fit -0.041321
   71 Fit -0.013035
   72 Fit -0.014439
   73 Fit -0.045378
   74 Fit -0.051616
   75 Fit -0.050913
   76 Fit -0.045457
   77 Fit -0.023551
   78 Fit -0.037374
   79 Fit -0.048943
   80 Fit -0.048937
   81 Fit -0.041317
   82 Fit -0.013011
   83 Fit -0.011304
   84 Fit -0.036703
   85 Fit -0.041173
   86 Fit -0.027175
   87 Fit -0.022074
   88 Fit -0.023260
   89 Fit -0.034879
   90 Fit -0.041975
   91 Fit -0.031903
   92 Fit -0.042544
   93 Fit -0.049984
   94 Fit -0.049860
   95 Fit -0.041491
   96 Fit -0.008533
   97 Fit -0.046405
   98 Fit -0.052368
   99 Fit -0.052805
  100 Fit -0.050053
  101 Fit -0.033595
  102 Fit -0.042541
  103 Fit -0.049986
  104 Fit -0.049862
  105 Fit -0.041498
  106 Fit -0.008571
  107 Fit -0.034883
  108 Fit -0.041979
  109 Fit -0.031911
  110 Fit -0.023264
  111 Fit 0.031212
  112 Fit 0.044437
  113 Fit 0.038621
  114 Fit 0.050401
  115 Fit 0.043974
  116 Fit 0.041271
  117 Fit 0.050403
  118 Fit 0.043973
  119 Fit 0.041272
  120 Fit 0.031211
  121 Fit 0.044441
  122 Fit 0.038619
  123 Fit 0.013408
  124 Fit 0.006762
  125 Fit 0.001058
  126 Fit -0.013626
  127 Fit 0.013404
  128 Fit 0.005153
  129 Fit -0.004528
  130 Fit -0.029810
  131 Fit 0.007298
  132 Fit 0.000847
  133 Fit -0.013968
  134 Fit 0.009711
  135 Fit 0.009247
  136 Fit 0.002993
  137 Fit 0.005161
  138 Fit 0.009803
  139 Fit 0.010647
  140 Fit 0.009140
  141 Fit 0.009146
  142 Fit 0.009251
  143 Fit 0.003002
  144 Fit 0.005168
  145 Fit 0.009806
  146 Fit 0.010653
  147 Fit 0.007300
  148 Fit 0.000850
  149 Fit -0.013948
  150 Fit 0.009714
  151 Fit 0.005156
  152 Fit -0.004524
  153 Fit -0.029790
  154 Fit 0.011647
  155 Fit 0.025004
  156 Fit 0.019318
  157 Fit 0.011606
  158 Fit 0.039936
  159 Fit 0.025804
  160 Fit 0.017951
  161 Fit 0.011606
  162 Fit 0.039926
  163 Fit 0.025804
  164 Fit 0.017952
  165 Fit 0.011645
  166 Fit 0.024989
  167 Fit 0.019318
  168 Fit 0.012889
  169 Fit 0.015006
  170 Fit 0.016622
  171 Fit 0.023600
  172 Fit 0.006743
  173 Fit 0.016618
  174 Fit 0.023601
  175 Fit 0.006747
  176 Fit 0.012887
  177 Fit 0.015018
  178 Fit 0.035817
  179 Fit 0.045171
  180 Fit 0.032933
  181 Fit 0.049482
  182 Fit 0.058006
  183 Fit 0.032936
  184 Fit 0.049480
  185 Fit 0.057999
  186 Fit 0.035815
  187 Fit 0.045150
  188 Fit 0.011737
  189 Fit 0.016351
  190 Fit 0.007807
  191 Fit 0.018532
  192 Fit 0.020899
  193 Fit 0.016381
  194 Fit 0.007823
  195 Fit 0.018519
  196 Fit 0.020875
  197 Fit 0.011737
  198 Fit 0.007578
  199 Fit -0.004796
  200 Fit 0.005254
  201 Fit -0.004738
  202 Fit 0.005284
  203 Fit 0.007626
  204 Fit 0.004261
  205 Fit -0.001071
  206 Fit 0.001909
  207 Fit 0.015066
  208 Fit -0.001049
  209 Fit 0.001939
  210 Fit 0.015138
  211 Fit 0.004321
  212 Fit 0.005276
  213 Fit -0.002150
  214 Fit -0.002049
  215 Fit 0.014132
  216 Fit -0.002150
  217 Fit -0.002032
  218 Fit 0.014173
  219 Fit 0.005298
  220 Fit 0.006341
  221 Fit 0.004757
  222 Fit 0.009663
  223 Fit 0.004763
  224 Fit 0.009660
  225 Fit 0.006353
  226 Fit 0.012804
  227 Fit 0.014851
  228 Fit 0.023252
  229 Fit 0.020489
  230 Fit 0.025401
  231 Fit 0.025393
  232 Fit 0.014881
  233 Fit 0.023242
  234 Fit 0.020482
  235 Fit 0.012806
  236 Fit -0.015692
  237 Fit -0.026475
  238 Fit -0.029924
  239 Fit -0.018580
  240 Fit -0.027047
  241 Fit -0.037063
  242 Fit -0.037250
  243 Fit -0.029570
  244 Fit -0.007590
  245 Fit -0.029005
  246 Fit -0.039437
  247 Fit -0.041046
  248 Fit -0.038331
  249 Fit -0.028570
  250 Fit -0.000100
  251 Fit -0.029002
  252 Fit -0.039435
  253 Fit -0.041045
  254 Fit -0.038330
  255 Fit -0.028568
  256 Fit -0.000088
  257 Fit -0.027036
  258 Fit -0.037057
  259 Fit -0.037246
  260 Fit -0.029562
  261 Fit -0.007567
  262 Fit -0.026453
  263 Fit -0.029909
  264 Fit -0.018556
  265 Fit -0.015653
  266 Fit -0.017040
  267 Fit -0.024859
  268 Fit -0.031116
  269 Fit -0.023290
  270 Fit -0.029883
  271 Fit -0.038050
  272 Fit -0.038202
  273 Fit -0.030442
  274 Fit -0.007975
  275 Fit -0.033903
  276 Fit -0.040855
  277 Fit -0.042249
  278 Fit -0.040214
  279 Fit -0.030360
  280 Fit -0.033899
  281 Fit -0.040855
  282 Fit -0.042249
  283 Fit -0.040216
  284 Fit -0.030364
  285 Fit -0.029880
  286 Fit -0.038051
  287 Fit -0.038205
  288 Fit -0.030449
  289 Fit -0.008001
  290 Fit -0.024861
  291 Fit -0.031119
  292 Fit -0.023295
  293 Fit -0.017041
  294 Fit 0.034913
  295 Fit 0.031168
  296 Fit 0.050209
  297 Fit 0.039889
  298 Fit 0.035964
  299 Fit 0.033771
  300 Fit 0.045259
  301 Fit 0.039088
  302 Fit 0.036578
  303 Fit 0.050219
  304 Fit 0.039890
  305 Fit 0.035964
  306 Fit 0.033773
  307 Fit 0.034915
  308 Fit 0.031166
  309 Fit 0.011566
  310 Fit 0.009815
  311 Fit 0.005723
  312 Fit 0.009550
  313 Fit 0.005724
  314 Fit 0.009551
  315 Fit 0.009815
  316 Fit 0.011562
  317 Fit 0.004349
  318 Fit -0.001354
  319 Fit -0.013168
  320 Fit 0.005919
  321 Fit 0.000973
  322 Fit -0.008316
  323 Fit -0.016892
  324 Fit 0.008418
  325 Fit 0.006858
  326 Fit 0.002505
  327 Fit 0.001298
  328 Fit 0.006658
  329 Fit 0.009191
  330 Fit 0.008916
  331 Fit 0.006831
  332 Fit 0.006836
  333 Fit 0.006862
  334 Fit 0.002512
  335 Fit 0.001308
  336 Fit 0.006659
  337 Fit 0.009195
  338 Fit 0.008921
  339 Fit 0.005921
  340 Fit 0.000977
  341 Fit -0.008303
  342 Fit -0.016853
  343 Fit 0.008421
  344 Fit 0.004351
  345 Fit -0.001351
  346 Fit -0.013161
  347 Fit 0.020172
  348 Fit 0.015195
  349 Fit 0.028943
  350 Fit 0.020250
  351 Fit 0.014387
  352 Fit 0.009800
  353 Fit 0.026377
  354 Fit 0.019235
  355 Fit 0.014006
  356 Fit 0.028936
  357 Fit 0.020250
  358 Fit 0.014388
  359 Fit 0.020165
  360 Fit 0.015194
  361 Fit 0.003960
  362 Fit 0.009692
  363 Fit 0.004489
  364 Fit 0.014282
  365 Fit 0.008467
  366 Fit -0.008490
  367 Fit 0.012433
  368 Fit 0.015616
  369 Fit 0.004683
  370 Fit 0.004480
  371 Fit 0.014283
  372 Fit 0.008472
  373 Fit 0.003960
  374 Fit 0.009702
  375 Fit 0.017405
  376 Fit 0.031244
  377 Fit 0.009850
  378 Fit 0.030996
  379 Fit 0.041179
  380 Fit 0.048169
  381 Fit 0.004918
  382 Fit 0.029437
  383 Fit 0.040856
  384 Fit 0.048107
  385 Fit 0.009863
  386 Fit 0.030997
  387 Fit 0.041174
  388 Fit 0.048156
  389 Fit 0.017414
  390 Fit 0.031238
  391 Fit 0.010661
  392 Fit 0.011957
  393 Fit 0.006574
  394 Fit 0.015355
  395 Fit 0.017538
  396 Fit 0.007281
  397 Fit 0.029716
  398 Fit 0.007295
  399 Fit 0.029697
  400 Fit 0.011983
  401 Fit 0.006589
  402 Fit 0.015348
  403 Fit 0.017524
  404 Fit 0.010665
  405 Fit 0.004824
  406 Fit -0.004166
  407 Fit 0.004124
  408 Fit -0.004121
  409 Fit 0.004149
  410 Fit 0.004862
  411 Fit 0.003319
  412 Fit -0.001632
  413 Fit 0.000297
  414 Fit 0.010613
  415 Fit 0.002649
  416 Fit 0.002661
  417 Fit -0.001613
  418 Fit 0.000323
  419 Fit 0.010664
  420 Fit 0.003364
  421 Fit 0.002949
  422 Fit -0.001934
  423 Fit -0.002474
  424 Fit 0.010185
  425 Fit -0.001932
  426 Fit -0.002458
  427 Fit 0.010217
  428 Fit 0.002967
  429 Fit 0.006427
  430 Fit 0.003168
  431 Fit 0.009430
  432 Fit 0.003173
  433 Fit 0.009429
  434 Fit 0.006437
  435 Fit 0.011758
  436 Fit 0.011658
  437 Fit 0.019142
  438 Fit 0.017328
  439 Fit 0.030148
  440 Fit 0.019933
  441 Fit 0.030141
  442 Fit 0.019927
  443 Fit 0.011684
  444 Fit 0.019137
  445 Fit 0.017323
  446 Fit 0.011761
  447 Fit -0.011401
  448 Fit -0.020440
  449 Fit -0.023228
  450 Fit -0.012956
  451 Fit -0.015742
  452 Fit -0.027634
  453 Fit -0.030545
  454 Fit -0.027450
  455 Fit -0.016563
  456 Fit -0.016122
  457 Fit -0.029464
  458 Fit -0.033265
  459 Fit -0.032519
  460 Fit -0.027512
  461 Fit -0.014046
  462 Fit -0.016121
  463 Fit -0.029462
  464 Fit -0.033263
  465 Fit -0.032518
  466 Fit -0.027511
  467 Fit -0.014042
  468 Fit -0.015731
  469 Fit -0.027627
  470 Fit -0.030540
  471 Fit -0.027444
  472 Fit -0.016552
  473 Fit -0.020421
  474 Fit -0.023214
  475 Fit -0.012935
  476 Fit -0.011368
  477 Fit -0.012797
  478 Fit -0.018760
  479 Fit -0.024649
  480 Fit -0.017970
  481 Fit -0.022351
  482 Fit -0.030244
  483 Fit -0.031296
  484 Fit -0.026666
  485 Fit -0.012697
  486 Fit -0.025654
  487 Fit -0.032602
  488 Fit -0.034576
  489 Fit -0.033354
  490 Fit -0.027002
  491 Fit -0.025650
  492 Fit -0.032602
  493 Fit -0.034576
  494 Fit -0.033355
  495 Fit -0.027004
  496 Fit -0.022348
  497 Fit -0.030244
  498 Fit -0.031297
  499 Fit -0.026670
  500 Fit -0.012710
  501 Fit -0.018761
  502 Fit -0.024651
  503 Fit -0.017973
  504 Fit -0.012796
  505 Fit 0.030574
  506 Fit 0.027115
  507 Fit 0.040192
  508 Fit 0.033711
  509 Fit 0.030845
  510 Fit 0.029296
  511 Fit 0.037564
  512 Fit 0.033394
  513 Fit 0.031589
  514 Fit 0.040198
  515 Fit 0.033712
  516 Fit 0.030845
  517 Fit 0.029299
  518 Fit 0.030576
  519 Fit 0.027115
  520 Fit 0.010561
  521 Fit 0.008494
  522 Fit 0.004493
  523 Fit -0.000012
  524 Fit -0.009043
  525 Fit 0.008115
  526 Fit 0.008495
  527 Fit 0.010559
  528 Fit 0.003448
  529 Fit -0.001810
  530 Fit -0.011923
  531 Fit 0.004572
  532 Fit 0.000018
  533 Fit -0.007994
  534 Fit 0.007376
  535 Fit 0.005313
  536 Fit 0.000763
  537 Fit -0.000293
  538 Fit 0.005689
  539 Fit 0.008630
  540 Fit 0.007967
  541 Fit 0.005431
  542 Fit 0.005435
  543 Fit 0.005316
  544 Fit 0.000769
  545 Fit -0.000284
  546 Fit 0.005689
  547 Fit 0.008633
  548 Fit 0.007971
  549 Fit 0.004575
  550 Fit 0.000022
  551 Fit -0.007984
  552 Fit 0.007378
  553 Fit 0.003450
  554 Fit -0.001807
  555 Fit -0.011917
  556 Fit 0.018914
  557 Fit 0.013956
  558 Fit 0.024182
  559 Fit 0.017192
  560 Fit 0.012406
  561 Fit 0.022214
  562 Fit 0.016347
  563 Fit 0.012034
  564 Fit 0.024177
  565 Fit 0.017191
  566 Fit 0.012406
  567 Fit 0.018907
  568 Fit 0.013955
  569 Fit 0.005310
  570 Fit -0.004512
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 -----------------------------------------------------------------
 Leave Link 602 at Mon Jun 27 17:14:54 2005, MaxMem= 131072000 cpu: 0.4
 (Enter /export/home/ak2328/gdvd01+/gdv/l9999.exe)

 Test job not archived.
 1\1\GINC-NODE12\FOpt\RHF\6-31G(d)\C5H6N2O2\AI2462\27-Jun-2005\0\\#p op
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 =C01 [X(C5H6N2O2)]\\@

 IF YOU GIVE EVERYONE A PIECE OF YOUR MIND,
 PRETTY SOON IT WILL BE ALL GONE.
 Job cpu time: 0 days 0 hours 8 minutes 53.8 seconds.
 File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1
 Normal termination of Gaussian DV at Mon Jun 27 17:14:57 2005.

-----------------------------------------------------------------------
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