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标题: 为什么我计算freq却没有得到能量 [打印本页]

作者
Author: jhlwc545454 时间: 2015-12-27 23:06
标题: 为什么我计算freq却没有得到能量
输入文件：%chk=C:\Users\Administrator\Documents\zr2o4yhh.chk
# opt b3lyp/genecp geom=connectivity

Title Card Required

0 1
Zr             -0.00000000 2.15819825 -0.00009907
Zr             -0.00000000 -2.15819825 -0.00009907
Zr             -0.00000000 0.00000000 2.15849621
Zr             -0.00000000 0.00000000 -2.15829146
O                -0.89903633 -1.81340704 -1.81382656
O                1.24312952 -0.91637882 -0.91644305
O                -1.24312952 0.91637882 -0.91644305
O                0.89903633 1.81340704 -1.81382656
O                1.24339290 0.91665916 0.91637143
O                0.89903988 -1.81354685 1.81388163
O                -0.89903988 1.81354685 1.81388163
O                -1.24339290 -0.91665916 0.91637143

O 0
3-21g
****
Zr    0
Lanl2dz
****

ZR    0
Lanl2dz
输出文件如下：
Entering Link 1 = c:\users\administrator\desktop\untitled_files\gaussian\l1.exe PID=    7720.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
         Gaussian, Inc.  All Rights Reserved.

This is part of the Gaussian(R) 09 program.  It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government
contracts under FAR:

                  RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.

Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492


---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------


Cite this work as:
Gaussian 09, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.

******************************************
Gaussian 09:  IA32W-G09RevB.01 12-Aug-2010
            27-Dec-2015
******************************************
%chk=C:\Users\Administrator\Documents\3D Atomistic.chk
------------------------------------
# opt b3lyp/genecp geom=connectivity
------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
Zr                   3.646    0.       10.57
Zr                   7.292    3.646    10.57
Zr                   5.469    1.823    7.928
Zr                   5.469    1.823    13.213
O                   5.469    3.646    12.177
O                   7.292    1.823    11.606
O                   3.646    1.823    11.606
O                   5.469    0.       12.177
O                   5.469    0.       9.534
O                   7.292    1.823    8.963
O                   3.646    1.823    8.963
O                   5.469    3.646    9.534

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,7)                2.0968       estimate D2E/DX2             !
! R2 R(1,8)                2.4302       estimate D2E/DX2             !
! R3 R(1,9)                2.0968       estimate D2E/DX2             !
! R4 R(1,11)                2.4302       estimate D2E/DX2             !
! R5 R(2,5)                2.4302       estimate D2E/DX2             !
! R6 R(2,6)                2.0968       estimate D2E/DX2             !
! R7 R(2,10)                2.4302       estimate D2E/DX2             !
! R8 R(2,12)                2.0968       estimate D2E/DX2             !
! R9 R(3,9)                2.4295       estimate D2E/DX2             !
! R10 R(3,10)                2.0963       estimate D2E/DX2             !
! R11 R(3,11)                2.0963       estimate D2E/DX2             !
! R12 R(3,12)                2.4295       estimate D2E/DX2             !
! R13 R(4,5)                2.0968       estimate D2E/DX2             !
! R14 R(4,6)                2.4302       estimate D2E/DX2             !
! R15 R(4,7)                2.4302       estimate D2E/DX2             !
! R16 R(4,8)                2.0968       estimate D2E/DX2             !
! A1 A(7,1,8)             70.9301       estimate D2E/DX2             !
! A2 A(7,1,9)             104.1297       estimate D2E/DX2             !
! A3 A(7,1,11)             71.0059       estimate D2E/DX2             !
! A4 A(8,1,9)             71.0059       estimate D2E/DX2             !
! A5 A(8,1,11)          115.9301       estimate D2E/DX2             !
! A6 A(9,1,11)             70.9301       estimate D2E/DX2             !
! A7 A(5,2,6)             70.9301       estimate D2E/DX2             !
! A8 A(5,2,10)          115.9301       estimate D2E/DX2             !
! A9 A(5,2,12)             71.0059       estimate D2E/DX2             !
! A10 A(6,2,10)             71.0059       estimate D2E/DX2             !
! A11 A(6,2,12)          104.1297       estimate D2E/DX2             !
! A12 A(10,2,12)          70.9301       estimate D2E/DX2             !
! A13 A(9,3,10)             70.9515       estimate D2E/DX2             !
! A14 A(9,3,11)             70.9515       estimate D2E/DX2             !
! A15 A(9,3,12)             97.2421       estimate D2E/DX2             !
! A16 A(10,3,11)          120.8289       estimate D2E/DX2             !
! A17 A(10,3,12)          70.9515       estimate D2E/DX2             !
! A18 A(11,3,12)          70.9515       estimate D2E/DX2             !
! A19 A(5,4,6)             70.9301       estimate D2E/DX2             !
! A20 A(5,4,7)             70.9301       estimate D2E/DX2             !
! A21 A(5,4,8)             120.7814       estimate D2E/DX2             !
! A22 A(6,4,7)             97.2067       estimate D2E/DX2             !
! A23 A(6,4,8)             70.9301       estimate D2E/DX2             !
! A24 A(7,4,8)             70.9301       estimate D2E/DX2             !
! A25 A(2,5,4)             109.0699       estimate D2E/DX2             !
! A26 A(2,6,4)             109.0699       estimate D2E/DX2             !
! A27 A(1,7,4)             109.0699       estimate D2E/DX2             !
! A28 A(1,8,4)             109.0699       estimate D2E/DX2             !
! A29 A(1,9,3)             109.0629       estimate D2E/DX2             !
! A30 A(2,10,3)          109.0554       estimate D2E/DX2             !
! A31 A(1,11,3)          109.0554       estimate D2E/DX2             !
! A32 A(2,12,3)          109.0629       estimate D2E/DX2             !
! D1 D(8,1,7,4)             0.0          estimate D2E/DX2             !
! D2 D(9,1,7,4)          -63.7598       estimate D2E/DX2             !
! D3 D(11,1,7,4)       -127.4666       estimate D2E/DX2             !
! D4 D(7,1,8,4)             0.0          estimate D2E/DX2             !
! D5 D(9,1,8,4)          113.0888       estimate D2E/DX2             !
! D6 D(11,1,8,4)          56.5642       estimate D2E/DX2             !
! D7 D(7,1,9,3)          -63.7426       estimate D2E/DX2             !
! D8 D(8,1,9,3)          -127.4494       estimate D2E/DX2             !
! D9 D(11,1,9,3)          0.0172       estimate D2E/DX2             !
! D10 D(7,1,11,3)          113.0689       estimate D2E/DX2             !
! D11 D(8,1,11,3)          56.5443       estimate D2E/DX2             !
! D12 D(9,1,11,3)          -0.02          estimate D2E/DX2             !
! D13 D(6,2,5,4)             0.0          estimate D2E/DX2             !
! D14 D(10,2,5,4)          56.5642       estimate D2E/DX2             !
! D15 D(12,2,5,4)          113.0888       estimate D2E/DX2             !
! D16 D(5,2,6,4)             0.0          estimate D2E/DX2             !
! D17 D(10,2,6,4)       -127.4666       estimate D2E/DX2             !
! D18 D(12,2,6,4)          -63.7598       estimate D2E/DX2             !
! D19 D(5,2,10,3)          56.5443       estimate D2E/DX2             !
! D20 D(6,2,10,3)          113.0689       estimate D2E/DX2             !
! D21 D(12,2,10,3)          -0.02          estimate D2E/DX2             !
! D22 D(5,2,12,3)       -127.4494       estimate D2E/DX2             !
! D23 D(6,2,12,3)          -63.7426       estimate D2E/DX2             !
! D24 D(10,2,12,3)          0.0172       estimate D2E/DX2             !
! D25 D(10,3,9,1)          133.831       estimate D2E/DX2             !
! D26 D(11,3,9,1)          -0.02          estimate D2E/DX2             !
! D27 D(12,3,9,1)          66.9055       estimate D2E/DX2             !
! D28 D(9,3,10,2)       -105.071       estimate D2E/DX2             !
! D29 D(11,3,10,2)       -52.5269       estimate D2E/DX2             !
! D30 D(12,3,10,2)          0.0172       estimate D2E/DX2             !
! D31 D(9,3,11,1)          0.0172       estimate D2E/DX2             !
! D32 D(10,3,11,1)       -52.5269       estimate D2E/DX2             !
! D33 D(12,3,11,1)       -105.071       estimate D2E/DX2             !
! D34 D(9,3,12,2)          66.9055       estimate D2E/DX2             !
! D35 D(10,3,12,2)          -0.02          estimate D2E/DX2             !
! D36 D(11,3,12,2)       133.831       estimate D2E/DX2             !
! D37 D(6,4,5,2)             0.0          estimate D2E/DX2             !
! D38 D(7,4,5,2)          -105.0668       estimate D2E/DX2             !
! D39 D(8,4,5,2)          -52.5334       estimate D2E/DX2             !
! D40 D(5,4,6,2)             0.0          estimate D2E/DX2             !
! D41 D(7,4,6,2)          66.9112       estimate D2E/DX2             !
! D42 D(8,4,6,2)          133.8223       estimate D2E/DX2             !
! D43 D(5,4,7,1)          133.8223       estimate D2E/DX2             !
! D44 D(6,4,7,1)          66.9112       estimate D2E/DX2             !
! D45 D(8,4,7,1)             0.0          estimate D2E/DX2             !
! D46 D(5,4,8,1)          -52.5334       estimate D2E/DX2             !
! D47 D(6,4,8,1)          -105.0668       estimate D2E/DX2             !
! D48 D(7,4,8,1)             0.0          estimate D2E/DX2             !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 100 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.646000 0.000000 10.570000
   2       40          0       7.292000 3.646000 10.570000
   3       40          0       5.469000 1.823000 7.928000
   4       40          0       5.469000 1.823000 13.213000
   5       8          0       5.469000 3.646000 12.177000
   6       8          0       7.292000 1.823000 11.606000
   7       8          0       3.646000 1.823000 11.606000
   8       8          0       5.469000 0.000000 12.177000
   9       8          0       5.469000 0.000000 9.534000
   10       8          0       7.292000 1.823000 8.963000
   11       8          0       3.646000 1.823000 8.963000
   12       8          0       5.469000 3.646000 9.534000
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 5.156223 0.000000
   3  Zr 3.691453 3.691453 0.000000
   4  Zr 3.692168 3.692168 5.285000 0.000000
   5  O 4.381677 2.430181 4.623562 2.096813 0.000000
   6  O 4.205941 2.096813 4.104999 2.430181 2.640587
   7  O 2.096813 4.205941 4.104999 2.430181 2.640587
   8  O 2.430181 4.381677 4.623562 2.096813 3.646000
   9  O 2.096813 4.205941 2.429519 4.105895 4.503195
10  O 4.381677 2.430181 2.096319 4.624481 4.120249
11  O 2.430181 4.381677 2.096319 4.624481 4.120249
12  O 4.205941 2.096813 2.429519 4.105895 2.643000
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.646000 0.000000
   8  O 2.640587 2.640587 0.000000
   9  O 3.307543 3.307543 2.643000 0.000000
10  O 2.643000 4.503195 4.120249 2.640587 0.000000
11  O 4.503195 2.643000 4.120249 2.640587 3.646000
12  O 3.307543 3.307543 4.503195 3.646000 2.640587
               11       12
11  O 0.000000
12  O 2.640587 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0    -1.823000 1.823000 -0.000179
   2       40          0       1.823000 -1.823000 -0.000179
   3       40          0       0.000000 0.000000 -2.642179
   4       40          0       0.000000 0.000000 2.642821
   5       8          0       1.823000 0.000000 1.606821
   6       8          0       0.000000 -1.823000 1.035821
   7       8          0       0.000000 1.823000 1.035821
   8       8          0    -1.823000 0.000000 1.606821
   9       8          0    -1.823000 0.000000 -1.036179
   10       8          0       0.000000 -1.823000 -1.607179
   11       8          0       0.000000 1.823000 -1.607179
   12       8          0       1.823000 0.000000 -1.036179
---------------------------------------------------------------------
Rotational constants (GHZ):    0.3118897    0.2969172    0.1744362
General basis read from cards:  (5D, 7F)
======================================================================================================
                                    Pseudopotential Parameters
======================================================================================================
  Center    Atomic    Valence    Angular    Power
  Number    Number    Electrons    Momentum    of R    Exponent       Coefficient SO-Coeffient
======================================================================================================
1       40          12
                                    F and up
                                                   0    645.9321873    -0.04258430 0.00000000
                                                   1    134.7547401    -20.22224090 0.00000000
                                                   2    42.3074619    -101.86951720 0.00000000
                                                   2    12.0003227    -41.61957840 0.00000000
                                                   2       4.1260454    -4.69861600 0.00000000
                                    S - F
                                                   0    117.6251862       2.79105590 0.00000000
                                                   1    22.9646089    41.94894590 0.00000000
                                                   2       4.5225298    67.72718660 0.00000000
                                    P - F
                                                   0    47.1953145       4.99111440 0.00000000
                                                   1    48.0356033    20.71931720 0.00000000
                                                   2    19.4541456    195.58677580 0.00000000
                                                   2       4.0512875    48.28771760 0.00000000
                                    D - F
                                                   0    79.9073983       3.00492260 0.00000000
                                                   1    45.8263798    25.93779890 0.00000000
                                                   2    26.9903522    125.12449340 0.00000000
                                                   2       9.6835718    70.76340220 0.00000000
                                                   2       2.7995666    15.04928220 0.00000000
2       40          12
                                    F and up
                                                   0    645.9321873    -0.04258430 0.00000000
                                                   1    134.7547401    -20.22224090 0.00000000
                                                   2    42.3074619    -101.86951720 0.00000000
                                                   2    12.0003227    -41.61957840 0.00000000
                                                   2       4.1260454    -4.69861600 0.00000000
                                    S - F
                                                   0    117.6251862       2.79105590 0.00000000
                                                   1    22.9646089    41.94894590 0.00000000
                                                   2       4.5225298    67.72718660 0.00000000
                                    P - F
                                                   0    47.1953145       4.99111440 0.00000000
                                                   1    48.0356033    20.71931720 0.00000000
                                                   2    19.4541456    195.58677580 0.00000000
                                                   2       4.0512875    48.28771760 0.00000000
                                    D - F
                                                   0    79.9073983       3.00492260 0.00000000
                                                   1    45.8263798    25.93779890 0.00000000
                                                   2    26.9903522    125.12449340 0.00000000
                                                   2       9.6835718    70.76340220 0.00000000
                                                   2       2.7995666    15.04928220 0.00000000
3       40          12
                                    F and up
                                                   0    645.9321873    -0.04258430 0.00000000
                                                   1    134.7547401    -20.22224090 0.00000000
                                                   2    42.3074619    -101.86951720 0.00000000
                                                   2    12.0003227    -41.61957840 0.00000000
                                                   2       4.1260454    -4.69861600 0.00000000
                                    S - F
                                                   0    117.6251862       2.79105590 0.00000000
                                                   1    22.9646089    41.94894590 0.00000000
                                                   2       4.5225298    67.72718660 0.00000000
                                    P - F
                                                   0    47.1953145       4.99111440 0.00000000
                                                   1    48.0356033    20.71931720 0.00000000
                                                   2    19.4541456    195.58677580 0.00000000
                                                   2       4.0512875    48.28771760 0.00000000
                                    D - F
                                                   0    79.9073983       3.00492260 0.00000000
                                                   1    45.8263798    25.93779890 0.00000000
                                                   2    26.9903522    125.12449340 0.00000000
                                                   2       9.6835718    70.76340220 0.00000000
                                                   2       2.7995666    15.04928220 0.00000000
4       40          12
                                    F and up
                                                   0    645.9321873    -0.04258430 0.00000000
                                                   1    134.7547401    -20.22224090 0.00000000
                                                   2    42.3074619    -101.86951720 0.00000000
                                                   2    12.0003227    -41.61957840 0.00000000
                                                   2       4.1260454    -4.69861600 0.00000000
                                    S - F
                                                   0    117.6251862       2.79105590 0.00000000
                                                   1    22.9646089    41.94894590 0.00000000
                                                   2       4.5225298    67.72718660 0.00000000
                                    P - F
                                                   0    47.1953145       4.99111440 0.00000000
                                                   1    48.0356033    20.71931720 0.00000000
                                                   2    19.4541456    195.58677580 0.00000000
                                                   2       4.0512875    48.28771760 0.00000000
                                    D - F
                                                   0    79.9073983       3.00492260 0.00000000
                                                   1    45.8263798    25.93779890 0.00000000
                                                   2    26.9903522    125.12449340 0.00000000
                                                   2       9.6835718    70.76340220 0.00000000
                                                   2       2.7995666    15.04928220 0.00000000
5       8
                                 No pseudopotential on this center.
6       8
                                 No pseudopotential on this center.
7       8
                                 No pseudopotential on this center.
8       8
                                 No pseudopotential on this center.
9       8
                                 No pseudopotential on this center.
10       8
                                 No pseudopotential on this center.
11       8
                                 No pseudopotential on this center.
12       8
                                 No pseudopotential on this center.
======================================================================================================
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    955.9056091910 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5783.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  40.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
   Occupied  (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A)
               (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B)
               (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B)
               (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A)
               (B) (B) (A) (A) (A) (B) (B) (A)
   Virtual (A) (A) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B)
               (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A)
               (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B)
               (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A)
               (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B)
               (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A)
               (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B)
               (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B)
               (B) (A) (B) (A) (B) (A) (B) (A)
The electronic state of the initial guess is 1-A.
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.
Defaulting to unpruned grid for atomic number  40.
EnCoef did    9 forward-backward iterations
SCF Done:  E(RB3LYP) =  -785.157243635    A.U. after 19 cycles
         Convg  = 0.9031D-08          -V/T =  2.2125

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

         Population analysis using the SCF density.

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

Orbital symmetries:
   Occupied  (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A)
               (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B)
               (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B)
               (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
               (B) (A) (A) (B) (B) (A) (A) (B)
   Virtual (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B)
               (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B)
               (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A)
               (B) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A)
               (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A)
               (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
               (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A)
               (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B)
               (B) (A) (B) (A) (B) (A) (B) (A)
The electronic state is 1-A.
Alpha  occ. eigenvalues --  -18.97684 -18.97683 -18.97681 -18.97646 -18.96939
Alpha  occ. eigenvalues --  -18.96933 -18.96931 -18.96884  -2.04671  -2.04659
Alpha  occ. eigenvalues -- -2.04594  -2.04591  -1.24576  -1.24483  -1.24376
Alpha  occ. eigenvalues -- -1.24257  -1.24022  -1.24009  -1.23971  -1.23881
Alpha  occ. eigenvalues -- -1.23816  -1.23791  -1.23629  -1.23532  -0.81483
Alpha  occ. eigenvalues -- -0.80399  -0.80282  -0.80025  -0.79357  -0.79050
Alpha  occ. eigenvalues -- -0.79013  -0.78823  -0.29322  -0.29053  -0.28830
Alpha  occ. eigenvalues -- -0.28766  -0.28751  -0.28077  -0.27665  -0.27490
Alpha  occ. eigenvalues -- -0.26419  -0.25852  -0.24688  -0.24557  -0.24004
Alpha  occ. eigenvalues -- -0.23254  -0.23223  -0.22477  -0.20926  -0.19819
Alpha  occ. eigenvalues -- -0.19524  -0.19040  -0.18362  -0.18080  -0.18016
Alpha  occ. eigenvalues -- -0.17179
Alpha virt. eigenvalues -- -0.09553  -0.09087  -0.08804  -0.08720  -0.06441
Alpha virt. eigenvalues -- -0.05500  -0.05379  -0.05067  -0.04508  -0.03441
Alpha virt. eigenvalues -- -0.02697  -0.01980  -0.01795  -0.01766  -0.01738
Alpha virt. eigenvalues -- -0.01473  -0.00646  -0.00288  -0.00216  -0.00060
Alpha virt. eigenvalues -- 0.01632 0.02009 0.02257 0.04036 0.04834
Alpha virt. eigenvalues -- 0.04976 0.05123 0.05168 0.05298 0.05835
Alpha virt. eigenvalues -- 0.06524 0.06572 0.06788 0.06949 0.07910
Alpha virt. eigenvalues -- 0.08940 0.16540 0.17540 0.18269 0.18855
Alpha virt. eigenvalues -- 0.19561 0.21441 0.21894 0.22367 0.23457
Alpha virt. eigenvalues -- 0.23608 0.23890 0.24558 0.24927 0.25578
Alpha virt. eigenvalues -- 0.26710 0.26775 0.27027 0.27765 0.28362
Alpha virt. eigenvalues -- 0.31735 0.35097 0.37083 0.37992 0.39111
Alpha virt. eigenvalues -- 0.39176 0.41392 0.42181 0.43131 0.44404
Alpha virt. eigenvalues -- 0.48493 0.49471 0.55188 1.27663 1.46562
Alpha virt. eigenvalues -- 1.51863 1.52853 1.54696 1.57834 1.60644
Alpha virt. eigenvalues -- 1.67481 1.67601 1.68537 1.68630 1.69139
Alpha virt. eigenvalues -- 1.72649 1.73705 1.74906 1.76402 1.76889
Alpha virt. eigenvalues -- 1.77406 1.78764 1.80473 1.83252 1.83761
Alpha virt. eigenvalues -- 1.83800 1.85350 2.08906 2.64412 2.84291
Alpha virt. eigenvalues -- 2.85473 2.88273 2.99336 3.04632 3.06480
Alpha virt. eigenvalues -- 3.07069 3.14662 3.17985 3.85710
      Condensed to atoms (all electrons):
            1       2       3       4       5       6
   1  Zr  11.487346 0.054571  -0.642679  -0.642070  -0.006755  -0.006513
   2  Zr 0.054571  11.487346  -0.642679  -0.642070 0.227289 0.284367
   3  Zr  -0.642679  -0.642679  11.498680 0.038937  -0.000518  -0.014892
   4  Zr  -0.642070  -0.642070 0.038937  11.498172 0.282856 0.230516
   5  O -0.006755 0.227289  -0.000518 0.282856 7.911488  -0.009241
   6  O -0.006513 0.284367  -0.014892 0.230516  -0.009241 7.886669
   7  O 0.284367  -0.006513  -0.014892 0.230516  -0.006882  -0.000008
   8  O 0.227289  -0.006755  -0.000518 0.282856 0.000118  -0.006882
   9  O 0.284325  -0.006544 0.230633  -0.014865 0.000000  -0.000029
10  O -0.006760 0.227319 0.282819  -0.000510 0.000005  -0.006927
11  O 0.227319  -0.006760 0.282819  -0.000510 0.000003 0.000000
12  O -0.006544 0.284325 0.230633  -0.014865  -0.006928 0.000072
            7       8       9       10       11       12
   1  Zr 0.284367 0.227289 0.284325  -0.006760 0.227319  -0.006544
   2  Zr  -0.006513  -0.006755  -0.006544 0.227319  -0.006760 0.284325
   3  Zr  -0.014892  -0.000518 0.230633 0.282819 0.282819 0.230633
   4  Zr 0.230516 0.282856  -0.014865  -0.000510  -0.000510  -0.014865
   5  O -0.006882 0.000118 0.000000 0.000005 0.000003  -0.006928
   6  O -0.000008  -0.006882  -0.000029  -0.006927 0.000000 0.000072
   7  O 7.886669  -0.009241 0.000072 0.000000  -0.006927  -0.000029
   8  O -0.009241 7.911488  -0.006928 0.000003 0.000005 0.000000
   9  O 0.000072  -0.006928 7.886736  -0.006883  -0.009243  -0.000008
10  O 0.000000 0.000003  -0.006883 7.911675 0.000118  -0.009243
11  O -0.006927 0.000005  -0.009243 0.000118 7.911675  -0.006883
12  O -0.000029 0.000000  -0.000008  -0.009243  -0.006883 7.886736
Mulliken atomic charges:
            1
   1  Zr 0.746103
   2  Zr 0.746103
   3  Zr 0.751657
   4  Zr 0.751036
   5  O -0.391435
   6  O -0.357131
   7  O -0.357131
   8  O -0.391435
   9  O -0.357267
10  O -0.391616
11  O -0.391616
12  O -0.357267
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
            1
   1  Zr 0.746103
   2  Zr 0.746103
   3  Zr 0.751657
   4  Zr 0.751036
   5  O -0.391435
   6  O -0.357131
   7  O -0.357131
   8  O -0.391435
   9  O -0.357267
10  O -0.391616
11  O -0.391616
12  O -0.357267
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au):  <R**2>=          2583.9152
Charge=             0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=             0.0000 Y=             0.0000 Z=             0.0052  Tot=             0.0052
Quadrupole moment (field-independent basis, Debye-Ang):
XX=          -121.3618 YY=          -121.3652 ZZ=          -78.0593
XY=          -41.3151 XZ=             0.0000 YZ=             0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=          -14.4331 YY=          -14.4364 ZZ=          28.8695
XY=          -41.3151 XZ=             0.0000 YZ=             0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             0.0000  YYY=             0.0000  ZZZ=             0.1021  XYY=             0.0000
  XXY=             0.0000  XXZ=          -15.3592  XZZ=             0.0000  YZZ=             0.0000
  YYZ=          15.3562  XYZ=             0.0118
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=       -1383.4091 YYYY=       -1383.4175 ZZZZ=       -1519.1017 XXXY=          184.0449
XXXZ=             0.0000 YYYX=          184.0345 YYYZ=             0.0000 ZZZX=             0.0000
ZZZY=             0.0000 XXYY=          -288.8204 XXZZ=          -728.0893 YYZZ=          -728.0997
XXYZ=             0.0000 YYXZ=             0.0000 ZZXY=          149.1025
N-N= 9.559056091910D+02 E-N=-3.702835162541D+03  KE= 6.475261008765D+02
Symmetry A KE= 3.216805116803D+02
Symmetry B KE= 3.258455891961D+02
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5783.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.144839462 0.144860549 0.000014034
   2    40       -0.144839462 -0.144860549 0.000014034
   3    40          0.000000000 0.000000000 0.196438012
   4    40          0.000000000 0.000000000 -0.196657451
   5       8          0.045732620 -0.029600759 0.042582197
   6       8       -0.004486662 0.072305569 0.017179540
   7       8          0.004486662 -0.072305569 0.017179540
   8       8       -0.045732620 0.029600759 0.042582197
   9       8       -0.072297525 0.004509061 -0.017177326
   10       8       -0.029522425 0.045745653 -0.042488725
   11       8          0.029522425 -0.045745653 -0.042488725
   12       8          0.072297525 -0.004509061 -0.017177326
-------------------------------------------------------------------
Cartesian Forces:  Max    0.196657451 RMS    0.074992670

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal  Forces:  Max    0.072977815 RMS    0.027025568
Search for a local minimum.
Step number 1 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU=  0
   Eigenvalues --- 0.00230 0.02513 0.02545 0.04755 0.05151
   Eigenvalues --- 0.05267 0.05454 0.05536 0.06776 0.06843
   Eigenvalues --- 0.07314 0.07559 0.07606 0.08474 0.08678
   Eigenvalues --- 0.08710 0.09403 0.13824 0.13925 0.14117
   Eigenvalues --- 0.14222 0.14348 0.14350 0.14388 0.15053
   Eigenvalues --- 0.15218 0.15394 0.18031 0.18136 0.21541
RFO step:  Lambda=-2.14097774D-01 EMin= 2.30000101D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.402
Iteration  1 RMS(Cart)=  0.02218878 RMS(Int)=  0.00031836
Iteration  2 RMS(Cart)=  0.00028175 RMS(Int)=  0.00012453
Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00012453
ClnCor:  largest displacement from symmetrization is 8.89D-11 for atom    8.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       3.96240  -0.07298 0.00000  -0.08210  -0.08206 3.88034
R2       4.59238  -0.03949 0.00000  -0.05718  -0.05721 4.53516
R3       3.96240  -0.07295 0.00000  -0.08207  -0.08203 3.88038
R4       4.59238  -0.03951 0.00000  -0.05720  -0.05723 4.53515
R5       4.59238  -0.03949 0.00000  -0.05718  -0.05721 4.53516
R6       3.96240  -0.07298 0.00000  -0.08210  -0.08206 3.88034
R7       4.59238  -0.03951 0.00000  -0.05720  -0.05723 4.53515
R8       3.96240  -0.07295 0.00000  -0.08207  -0.08203 3.88038
R9       4.59113  -0.04598 0.00000  -0.06364  -0.06365 4.52748
R10       3.96147  -0.06622 0.00000  -0.07636  -0.07636 3.88511
R11       3.96147  -0.06622 0.00000  -0.07636  -0.07636 3.88511
R12       4.59113  -0.04598 0.00000  -0.06364  -0.06365 4.52748
R13       3.96240  -0.06635 0.00000  -0.07654  -0.07654 3.88587
R14       4.59238  -0.04599 0.00000  -0.06368  -0.06368 4.52869
R15       4.59238  -0.04599 0.00000  -0.06368  -0.06368 4.52869
R16       3.96240  -0.06635 0.00000  -0.07654  -0.07654 3.88587
A1       1.23796 0.01101 0.00000 0.01026 0.01006 1.24802
A2       1.81741 0.02425 0.00000 0.02876 0.02895 1.84636
A3       1.23929 0.01132 0.00000 0.01771 0.01776 1.25705
A4       1.23929 0.01132 0.00000 0.01771 0.01777 1.25705
A5       2.02336 0.02103 0.00000 0.02763 0.02762 2.05098
A6       1.23796 0.01100 0.00000 0.01025 0.01005 1.24801
A7       1.23796 0.01101 0.00000 0.01026 0.01006 1.24802
A8       2.02336 0.02103 0.00000 0.02763 0.02762 2.05098
A9       1.23929 0.01132 0.00000 0.01771 0.01777 1.25705
A10       1.23929 0.01132 0.00000 0.01771 0.01776 1.25705
A11       1.81741 0.02425 0.00000 0.02876 0.02895 1.84636
A12       1.23796 0.01100 0.00000 0.01025 0.01005 1.24801
A13       1.23834 0.01072 0.00000 0.01661 0.01674 1.25508
A14       1.23834 0.01129 0.00000 0.01068 0.01050 1.24884
A15       1.69720 0.01279 0.00000 0.01740 0.01728 1.71448
A16       2.10886 0.02795 0.00000 0.03366 0.03389 2.14276
A17       1.23834 0.01129 0.00000 0.01068 0.01050 1.24884
A18       1.23834 0.01072 0.00000 0.01661 0.01674 1.25508
A19       1.23796 0.01131 0.00000 0.01071 0.01053 1.24849
A20       1.23796 0.01073 0.00000 0.01661 0.01675 1.25471
A21       2.10803 0.02796 0.00000 0.03368 0.03391 2.14194
A22       1.69658 0.01282 0.00000 0.01743 0.01732 1.71389
A23       1.23796 0.01073 0.00000 0.01661 0.01675 1.25471
A24       1.23796 0.01131 0.00000 0.01071 0.01053 1.24849
A25       1.90363  -0.01333 0.00000  -0.01248  -0.01262 1.89101
A26       1.90363  -0.00900 0.00000  -0.00849  -0.00862 1.89500
A27       1.90363  -0.00900 0.00000  -0.00849  -0.00862 1.89500
A28       1.90363  -0.01333 0.00000  -0.01248  -0.01262 1.89101
A29       1.90351  -0.00897 0.00000  -0.00846  -0.00860 1.89491
A30       1.90338  -0.01333 0.00000  -0.01249  -0.01262 1.89075
A31       1.90338  -0.01333 0.00000  -0.01249  -0.01262 1.89075
A32       1.90351  -0.00897 0.00000  -0.00846  -0.00860 1.89491
D1       0.00000 0.01787 0.00000 0.02449 0.02448 0.02448
D2    -1.11282 0.01224 0.00000 0.01415 0.01405  -1.09877
D3    -2.22471 0.00682 0.00000 0.00900 0.00886  -2.21585
D4       0.00000  -0.02072 0.00000  -0.02839  -0.02849  -0.02849
D5       1.97377  -0.00377 0.00000  -0.00906  -0.00885 1.96493
D6       0.98723  -0.01217 0.00000  -0.01679  -0.01671 0.97052
D7    -1.11252 0.01225 0.00000 0.01416 0.01406  -1.09846
D8    -2.22441 0.00681 0.00000 0.00900 0.00886  -2.21555
D9       0.00030 0.01787 0.00000 0.02449 0.02448 0.02478
D10       1.97342  -0.00376 0.00000  -0.00906  -0.00884 1.96459
D11       0.98688  -0.01216 0.00000  -0.01678  -0.01671 0.97018
D12    -0.00035  -0.02071 0.00000  -0.02839  -0.02849  -0.02883
D13       0.00000  -0.02072 0.00000  -0.02839  -0.02849  -0.02849
D14       0.98723  -0.01217 0.00000  -0.01679  -0.01671 0.97052
D15       1.97377  -0.00377 0.00000  -0.00906  -0.00885 1.96493
D16       0.00000 0.01787 0.00000 0.02449 0.02448 0.02448
D17    -2.22471 0.00682 0.00000 0.00900 0.00886  -2.21585
D18    -1.11282 0.01224 0.00000 0.01415 0.01405  -1.09877
D19       0.98688  -0.01216 0.00000  -0.01678  -0.01671 0.97018
D20       1.97342  -0.00376 0.00000  -0.00906  -0.00884 1.96459
D21    -0.00035  -0.02071 0.00000  -0.02839  -0.02849  -0.02883
D22    -2.22441 0.00681 0.00000 0.00900 0.00886  -2.21555
D23    -1.11252 0.01225 0.00000 0.01416 0.01406  -1.09846
D24       0.00030 0.01787 0.00000 0.02449 0.02448 0.02478
D25       2.33579  -0.00131 0.00000  -0.00565  -0.00551 2.33028
D26    -0.00035  -0.02072 0.00000  -0.02839  -0.02857  -0.02891
D27       1.16772  -0.01125 0.00000  -0.01462  -0.01454 1.15318
D28    -1.83383 0.01309 0.00000 0.01679 0.01669  -1.81715
D29    -0.91677 0.01561 0.00000 0.01930 0.01919  -0.89758
D30       0.00030 0.01787 0.00000 0.02449 0.02440 0.02470
D31       0.00030 0.01787 0.00000 0.02449 0.02440 0.02470
D32    -0.91677 0.01561 0.00000 0.01930 0.01919  -0.89758
D33    -1.83383 0.01309 0.00000 0.01679 0.01669  -1.81715
D34       1.16772  -0.01125 0.00000  -0.01462  -0.01454 1.15318
D35    -0.00035  -0.02072 0.00000  -0.02839  -0.02857  -0.02891
D36       2.33579  -0.00131 0.00000  -0.00565  -0.00551 2.33028
D37       0.00000 0.01787 0.00000 0.02449 0.02441 0.02441
D38    -1.83376 0.01307 0.00000 0.01677 0.01667  -1.81709
D39    -0.91688 0.01561 0.00000 0.01930 0.01918  -0.89770
D40       0.00000  -0.02072 0.00000  -0.02839  -0.02856  -0.02856
D41       1.16782  -0.01125 0.00000  -0.01463  -0.01454 1.15328
D42       2.33564  -0.00131 0.00000  -0.00565  -0.00551 2.33013
D43       2.33564  -0.00131 0.00000  -0.00565  -0.00551 2.33013
D44       1.16782  -0.01125 0.00000  -0.01463  -0.01454 1.15328
D45       0.00000  -0.02072 0.00000  -0.02839  -0.02856  -0.02856
D46    -0.91688 0.01561 0.00000 0.01930 0.01918  -0.89770
D47    -1.83376 0.01307 0.00000 0.01677 0.01667  -1.81709
D48       0.00000 0.01787 0.00000 0.02449 0.02441 0.02441
      Item             Value    Threshold  Converged?
Maximum Force          0.072978    0.000450    NO
RMS    Force          0.027026    0.000300    NO
Maximum Displacement    0.092684    0.001800    NO
RMS    Displacement    0.022295    0.001200    NO
Predicted change in Energy=-8.028825D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.684872 0.038880 10.570015
   2       40          0       7.253128 3.607120 10.570015
   3       40          0       5.469000 1.823000 7.976990
   4       40          0       5.469000 1.823000 13.163954
   5       8          0       5.472077 3.627754 12.178423
   6       8          0       7.280367 1.827977 11.594863
   7       8          0       3.657633 1.818023 11.594863
   8       8          0       5.465923 0.018246 12.178423
   9       8          0       5.464015 0.011660 9.545132
   10       8          0       7.273802 1.826092 8.961596
   11       8          0       3.664198 1.819908 8.961596
   12       8          0       5.473985 3.634340 9.545132
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 5.046265 0.000000
   3  Zr 3.618007 3.618007 0.000000
   4  Zr 3.618662 3.618662 5.186963 0.000000
   5  O 4.319849 2.399905 4.572656 2.056311 0.000000
   6  O 4.144727 2.053389 4.045995 2.396481 2.617184
   7  O 2.053389 4.144727 4.045995 2.396481 2.628283
   8  O 2.399905 4.319849 4.572656 2.056311 3.609512
   9  O 2.053406 4.144713 2.395839 4.046832 4.473301
10  O 4.319903 2.399896 2.055911 4.573525 4.103678
11  O 2.399896 4.319903 2.055911 4.573525 4.109100
12  O 4.144713 2.053406 2.395839 4.046832 2.633300
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.622747 0.000000
   8  O 2.628283 2.617184 0.000000
   9  O 3.286265 3.275265 2.633300 0.000000
10  O 2.633275 4.473347 4.109100 2.628308 0.000000
11  O 4.473347 2.633275 4.103678 2.617178 3.609610
12  O 3.275265 3.286265 4.473301 3.622694 2.617178
               11       12
11  O 0.000000
12  O 2.628308 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.523133 -0.000160
   2       40          0       0.000000 -2.523133 -0.000160
   3       40          0       0.000000 0.000000 -2.593185
   4       40          0       0.000000 0.000000 2.593779
   5       8          0       1.273981 -1.278326 1.608248
   6       8          0    -1.277308 -1.284352 1.024688
   7       8          0       1.277308 1.284352 1.024688
   8       8          0    -1.273981 1.278326 1.608248
   9       8          0    -1.277289 1.284333 -1.025043
   10       8          0    -1.273999 -1.278377 -1.608579
   11       8          0       1.273999 1.278377 -1.608579
   12       8          0       1.277289 -1.284333 -1.025043
---------------------------------------------------------------------
Rotational constants (GHZ):    0.3233365    0.3062236    0.1806910
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    968.7931852345 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5796.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A)
               (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B)
               (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B)
               (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
               (B) (A) (A) (B) (B) (A) (A) (B)
   Virtual (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B)
               (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B)
               (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A)
               (B) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A)
               (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A)
               (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
               (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A)
               (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B)
               (B) (A) (B) (A) (B) (A) (B) (A)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  40.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number  40.
SCF Done:  E(RB3LYP) =  -785.239299439    A.U. after 18 cycles
         Convg  = 0.7034D-08          -V/T =  2.2119
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5796.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.131780803 0.131808548 0.000010157
   2    40       -0.131780803 -0.131808548 0.000010157
   3    40          0.000000000 0.000000000 0.178739575
   4    40          0.000000000 0.000000000 -0.178969235
   5       8          0.044683338 -0.022954429 0.037803202
   6       8       -0.004588609 0.064665484 0.020286046
   7       8          0.004588609 -0.064665484 0.020286046
   8       8       -0.044683338 0.022954429 0.037803202
   9       8       -0.064653631 0.004607693 -0.020278504
   10       8       -0.022865407 0.044697257 -0.037706071
   11       8          0.022865407 -0.044697257 -0.037706071
   12       8          0.064653631 -0.004607693 -0.020278504
-------------------------------------------------------------------
Cartesian Forces:  Max    0.178969235 RMS    0.068252121

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.062920391 RMS    0.024275284
Search for a local minimum.
Step number 2 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -8.21D-02 DEPred=-8.03D-02 R= 1.02D+00
SS=  1.41D+00  RLast= 3.27D-01 DXNew= 5.0454D-01 9.8247D-01
Trust test= 1.02D+00 RLast= 3.27D-01 DXMaxT set to 5.05D-01
ITU=  1  0
Use linear search instead of GDIIS.
Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled.
Quartic linear search produced a step of  2.00000.
Iteration  1 RMS(Cart)=  0.04480826 RMS(Int)=  0.00143783
Iteration  2 RMS(Cart)=  0.00114007 RMS(Int)=  0.00076606
Iteration  3 RMS(Cart)=  0.00000100 RMS(Int)=  0.00076606
Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00076606
ClnCor:  largest displacement from symmetrization is 5.42D-10 for atom    8.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       3.88034  -0.06292  -0.16412 0.00000  -0.16383 3.71652
R2       4.53516  -0.03637  -0.11442 0.00000  -0.11466 4.42050
R3       3.88038  -0.06289  -0.16405 0.00000  -0.16376 3.71662
R4       4.53515  -0.03639  -0.11446 0.00000  -0.11469 4.42045
R5       4.53516  -0.03637  -0.11442 0.00000  -0.11466 4.42050
R6       3.88034  -0.06292  -0.16412 0.00000  -0.16383 3.71652
R7       4.53515  -0.03639  -0.11446 0.00000  -0.11469 4.42045
R8       3.88038  -0.06289  -0.16405 0.00000  -0.16376 3.71662
R9       4.52748  -0.04305  -0.12729 0.00000  -0.12733 4.40015
R10       3.88511  -0.05591  -0.15272 0.00000  -0.15270 3.73241
R11       3.88511  -0.05591  -0.15272 0.00000  -0.15270 3.73241
R12       4.52748  -0.04305  -0.12729 0.00000  -0.12733 4.40015
R13       3.88587  -0.05605  -0.15307 0.00000  -0.15305 3.73281
R14       4.52869  -0.04307  -0.12737 0.00000  -0.12740 4.40130
R15       4.52869  -0.04307  -0.12737 0.00000  -0.12740 4.40130
R16       3.88587  -0.05605  -0.15307 0.00000  -0.15305 3.73281
A1       1.24802 0.00941 0.02011 0.00000 0.01883 1.26685
A2       1.84636 0.02327 0.05790 0.00000 0.05905 1.90541
A3       1.25705 0.01207 0.03552 0.00000 0.03584 1.29289
A4       1.25705 0.01208 0.03553 0.00000 0.03584 1.29290
A5       2.05098 0.02091 0.05523 0.00000 0.05505 2.10603
A6       1.24801 0.00941 0.02010 0.00000 0.01882 1.26684
A7       1.24802 0.00941 0.02011 0.00000 0.01883 1.26685
A8       2.05098 0.02091 0.05523 0.00000 0.05505 2.10603
A9       1.25705 0.01208 0.03553 0.00000 0.03584 1.29290
A10       1.25705 0.01207 0.03552 0.00000 0.03584 1.29289
A11       1.84636 0.02327 0.05790 0.00000 0.05905 1.90541
A12       1.24801 0.00941 0.02010 0.00000 0.01882 1.26684
A13       1.25508 0.01106 0.03348 0.00000 0.03430 1.28938
A14       1.24884 0.00973 0.02100 0.00000 0.01985 1.26868
A15       1.71448 0.01258 0.03457 0.00000 0.03381 1.74829
A16       2.14276 0.02643 0.06779 0.00000 0.06921 2.21196
A17       1.24884 0.00973 0.02100 0.00000 0.01985 1.26868
A18       1.25508 0.01106 0.03348 0.00000 0.03430 1.28938
A19       1.24849 0.00975 0.02105 0.00000 0.01990 1.26839
A20       1.25471 0.01107 0.03349 0.00000 0.03432 1.28903
A21       2.14194 0.02645 0.06782 0.00000 0.06924 2.21119
A22       1.71389 0.01261 0.03463 0.00000 0.03388 1.74778
A23       1.25471 0.01107 0.03349 0.00000 0.03432 1.28903
A24       1.24849 0.00975 0.02105 0.00000 0.01990 1.26839
A25       1.89101  -0.01231  -0.02523 0.00000  -0.02603 1.86498
A26       1.89500  -0.00781  -0.01725 0.00000  -0.01806 1.87694
A27       1.89500  -0.00781  -0.01725 0.00000  -0.01806 1.87694
A28       1.89101  -0.01231  -0.02523 0.00000  -0.02603 1.86498
A29       1.89491  -0.00778  -0.01720 0.00000  -0.01802 1.87689
A30       1.89075  -0.01232  -0.02525 0.00000  -0.02605 1.86470
A31       1.89075  -0.01232  -0.02525 0.00000  -0.02605 1.86470
A32       1.89491  -0.00778  -0.01720 0.00000  -0.01802 1.87689
D1       0.02448 0.01767 0.04895 0.00000 0.04877 0.07324
D2    -1.09877 0.01103 0.02810 0.00000 0.02746  -1.07131
D3    -2.21585 0.00609 0.01772 0.00000 0.01681  -2.19904
D4    -0.02849  -0.02066  -0.05698 0.00000  -0.05758  -0.08607
D5       1.96493  -0.00440  -0.01769 0.00000  -0.01636 1.94857
D6       0.97052  -0.01189  -0.03342 0.00000  -0.03296 0.93756
D7    -1.09846 0.01104 0.02812 0.00000 0.02747  -1.07099
D8    -2.21555 0.00608 0.01772 0.00000 0.01681  -2.19874
D9       0.02478 0.01766 0.04895 0.00000 0.04877 0.07355
D10       1.96459  -0.00439  -0.01768 0.00000  -0.01634 1.94825
D11       0.97018  -0.01189  -0.03341 0.00000  -0.03295 0.93723
D12    -0.02883  -0.02066  -0.05697 0.00000  -0.05757  -0.08641
D13    -0.02849  -0.02066  -0.05698 0.00000  -0.05758  -0.08607
D14       0.97052  -0.01189  -0.03342 0.00000  -0.03296 0.93756
D15       1.96493  -0.00440  -0.01769 0.00000  -0.01636 1.94857
D16       0.02448 0.01767 0.04895 0.00000 0.04877 0.07324
D17    -2.21585 0.00609 0.01772 0.00000 0.01681  -2.19904
D18    -1.09877 0.01103 0.02810 0.00000 0.02746  -1.07131
D19       0.97018  -0.01189  -0.03341 0.00000  -0.03295 0.93723
D20       1.96459  -0.00439  -0.01768 0.00000  -0.01634 1.94825
D21    -0.02883  -0.02066  -0.05697 0.00000  -0.05757  -0.08641
D22    -2.21555 0.00608 0.01772 0.00000 0.01681  -2.19874
D23    -1.09846 0.01104 0.02812 0.00000 0.02747  -1.07099
D24       0.02478 0.01766 0.04895 0.00000 0.04877 0.07355
D25       2.33028  -0.00248  -0.01102 0.00000  -0.01015 2.32014
D26    -0.02891  -0.02080  -0.05713 0.00000  -0.05817  -0.08709
D27       1.15318  -0.01112  -0.02908 0.00000  -0.02858 1.12461
D28    -1.81715 0.01223 0.03337 0.00000 0.03276  -1.78439
D29    -0.89758 0.01463 0.03838 0.00000 0.03768  -0.85989
D30       0.02470 0.01753 0.04881 0.00000 0.04821 0.07292
D31       0.02470 0.01753 0.04881 0.00000 0.04821 0.07292
D32    -0.89758 0.01463 0.03838 0.00000 0.03768  -0.85989
D33    -1.81715 0.01223 0.03337 0.00000 0.03276  -1.78439
D34       1.15318  -0.01112  -0.02908 0.00000  -0.02858 1.12461
D35    -0.02891  -0.02080  -0.05713 0.00000  -0.05817  -0.08709
D36       2.33028  -0.00248  -0.01102 0.00000  -0.01015 2.32014
D37       0.02441 0.01753 0.04881 0.00000 0.04821 0.07262
D38    -1.81709 0.01221 0.03334 0.00000 0.03272  -1.78437
D39    -0.89770 0.01463 0.03837 0.00000 0.03767  -0.86002
D40    -0.02856  -0.02080  -0.05713 0.00000  -0.05816  -0.08673
D41       1.15328  -0.01113  -0.02909 0.00000  -0.02858 1.12469
D42       2.33013  -0.00248  -0.01102 0.00000  -0.01014 2.31999
D43       2.33013  -0.00248  -0.01102 0.00000  -0.01014 2.31999
D44       1.15328  -0.01113  -0.02909 0.00000  -0.02858 1.12469
D45    -0.02856  -0.02080  -0.05713 0.00000  -0.05816  -0.08673
D46    -0.89770 0.01463 0.03837 0.00000 0.03767  -0.86002
D47    -1.81709 0.01221 0.03334 0.00000 0.03272  -1.78437
D48       0.02441 0.01753 0.04881 0.00000 0.04821 0.07262
      Item             Value    Threshold  Converged?
Maximum Force          0.062920    0.000450    NO
RMS    Force          0.024275    0.000300    NO
Maximum Displacement    0.185421    0.001800    NO
RMS    Displacement    0.045245    0.001200    NO
Predicted change in Energy=-1.383618D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.762451 0.116477 10.570043
   2       40          0       7.175549 3.529523 10.570043
   3       40          0       5.469000 1.823000 8.075001
   4       40          0       5.469000 1.823000 13.065833
   5       8          0       5.479215 3.588375 12.179696
   6       8          0       7.254931 1.838419 11.570922
   7       8          0       3.683069 1.807581 11.570922
   8       8          0       5.458785 0.057625 12.179696
   9       8          0       5.453560 0.037148 9.569064
   10       8          0       7.234526 1.833261 8.960357
   11       8          0       3.703474 1.812739 8.960357
   12       8          0       5.484440 3.608852 9.569064
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.826812 0.000000
   3  Zr 3.471277 3.471277 0.000000
   4  Zr 3.471814 3.471814 4.990832 0.000000
   5  O 4.194321 2.339229 4.468240 1.975320 0.000000
   6  O 4.020479 1.966696 3.925716 2.329065 2.566343
   7  O 1.966696 4.020479 3.925716 2.329065 2.601533
   8  O 2.339229 4.194321 4.468240 1.975320 3.530808
   9  O 1.966748 4.020433 2.328461 3.926436 4.407638
10  O 4.194489 2.339202 1.975106 4.469017 4.065179
11  O 2.339202 4.194489 1.975106 4.469017 4.082925
12  O 4.020433 1.966748 2.328461 3.926436 2.610717
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.571995 0.000000
   8  O 2.601533 2.566343 0.000000
   9  O 3.239900 3.205699 2.610717 0.000000
10  O 2.610649 4.407783 4.082925 2.601613 0.000000
11  O 4.407783 2.610649 4.065179 2.566330 3.531111
12  O 3.205699 3.239900 4.407638 3.571838 2.566330
               11       12
11  O 0.000000
12  O 2.601613 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.413406 -0.000124
   2       40          0       0.000000 -2.413406 -0.000124
   3       40          0       0.000000 0.000000 -2.495166
   4       40          0       0.000000 0.000000 2.495666
   5       8          0       1.241095 -1.255522 1.609529
   6       8          0    -1.251931 -1.273756 1.000755
   7       8          0       1.251931 1.273756 1.000755
   8       8          0    -1.241095 1.255522 1.609529
   9       8          0    -1.251880 1.273696 -1.001103
   10       8          0    -1.241150 -1.255681 -1.609810
   11       8          0       1.241150 1.255681 -1.609810
   12       8          0       1.251880 -1.273696 -1.001103
---------------------------------------------------------------------
Rotational constants (GHZ):    0.3483469    0.3263911    0.1942627
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    996.3198775511 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5852.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A)
               (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B)
               (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A)
               (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B)
               (B) (A) (A) (B) (B) (A) (A) (B)
   Virtual (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B)
               (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B)
               (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A)
               (B) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A)
               (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A)
               (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
               (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A)
               (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B)
               (B) (A) (B) (A) (B) (A) (B) (A)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  40.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number  40.
SCF Done:  E(RB3LYP) =  -785.372161016    A.U. after 14 cycles
         Convg  = 0.5981D-08          -V/T =  2.2101
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5852.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.095045908 0.095079061 -0.000000783
   2    40       -0.095045908 -0.095079061 -0.000000783
   3    40          0.000000000 0.000000000 0.133685140
   4    40          0.000000000 0.000000000 -0.133914799
   5       8          0.041611947 -0.001073097 0.026441004
   6       8       -0.003637437 0.041051124 0.029846655
   7       8          0.003637437 -0.041051124 0.029846655
   8       8       -0.041611947 0.001073097 0.026441004
   9       8       -0.041037367 0.003650660 -0.029824478
   10       8       -0.000976287 0.041626772 -0.026347569
   11       8          0.000976287 -0.041626772 -0.026347569
   12       8          0.041037367 -0.003650660 -0.029824478
-------------------------------------------------------------------
Cartesian Forces:  Max    0.133914799 RMS    0.050559155

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.034928026 RMS    0.017175096
Search for a local minimum.
Step number 3 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 2 3
ITU=  0  1  0
Use linear search instead of GDIIS.
Linear search step of 0.795 exceeds DXMaxT= 0.505 but not scaled.
Quartic linear search produced a step of  1.32394.
Iteration  1 RMS(Cart)=  0.05899410 RMS(Int)=  0.00480785
Iteration  2 RMS(Cart)=  0.00420597 RMS(Int)=  0.00164866
Iteration  3 RMS(Cart)=  0.00000454 RMS(Int)=  0.00164864
Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00164864
ClnCor:  largest displacement from symmetrization is 3.98D-13 for atom    2.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       3.71652  -0.03320  -0.21690 0.00000  -0.21616 3.50036
R2       4.42050  -0.02778  -0.15180 0.00000  -0.15239 4.26812
R3       3.71662  -0.03318  -0.21681 0.00000  -0.21607 3.50055
R4       4.42045  -0.02780  -0.15185 0.00000  -0.15243 4.26802
R5       4.42050  -0.02778  -0.15180 0.00000  -0.15239 4.26812
R6       3.71652  -0.03320  -0.21690 0.00000  -0.21616 3.50036
R7       4.42045  -0.02780  -0.15185 0.00000  -0.15243 4.26802
R8       3.71662  -0.03318  -0.21681 0.00000  -0.21607 3.50055
R9       4.40015  -0.03490  -0.16857 0.00000  -0.16869 4.23146
R10       3.73241  -0.02651  -0.20217 0.00000  -0.20206 3.53035
R11       3.73241  -0.02651  -0.20217 0.00000  -0.20206 3.53035
R12       4.40015  -0.03490  -0.16857 0.00000  -0.16869 4.23146
R13       3.73281  -0.02664  -0.20263 0.00000  -0.20252 3.53030
R14       4.40130  -0.03493  -0.16867 0.00000  -0.16878 4.23251
R15       4.40130  -0.03493  -0.16867 0.00000  -0.16878 4.23251
R16       3.73281  -0.02664  -0.20263 0.00000  -0.20252 3.53030
A1       1.26685 0.00566 0.02493 0.00000 0.02209 1.28894
A2       1.90541 0.01864 0.07818 0.00000 0.08066 1.98607
A3       1.29289 0.01306 0.04745 0.00000 0.04801 1.34090
A4       1.29290 0.01306 0.04746 0.00000 0.04802 1.34092
A5       2.10603 0.02073 0.07288 0.00000 0.07222 2.17825
A6       1.26684 0.00566 0.02492 0.00000 0.02208 1.28892
A7       1.26685 0.00566 0.02493 0.00000 0.02209 1.28894
A8       2.10603 0.02073 0.07288 0.00000 0.07222 2.17825
A9       1.29290 0.01306 0.04746 0.00000 0.04802 1.34092
A10       1.29289 0.01306 0.04745 0.00000 0.04801 1.34090
A11       1.90541 0.01864 0.07818 0.00000 0.08066 1.98607
A12       1.26684 0.00566 0.02492 0.00000 0.02208 1.28892
A13       1.28938 0.01197 0.04542 0.00000 0.04719 1.33658
A14       1.26868 0.00615 0.02628 0.00000 0.02372 1.29241
A15       1.74829 0.01282 0.04476 0.00000 0.04298 1.79127
A16       2.21196 0.02259 0.09162 0.00000 0.09459 2.30655
A17       1.26868 0.00615 0.02628 0.00000 0.02372 1.29241
A18       1.28938 0.01197 0.04542 0.00000 0.04719 1.33658
A19       1.26839 0.00617 0.02635 0.00000 0.02380 1.29219
A20       1.28903 0.01198 0.04543 0.00000 0.04721 1.33624
A21       2.21119 0.02261 0.09167 0.00000 0.09465 2.30583
A22       1.74778 0.01286 0.04486 0.00000 0.04308 1.79085
A23       1.28903 0.01198 0.04543 0.00000 0.04721 1.33624
A24       1.26839 0.00617 0.02635 0.00000 0.02380 1.29219
A25       1.86498  -0.00963  -0.03447 0.00000  -0.03601 1.82896
A26       1.87694  -0.00502  -0.02391 0.00000  -0.02550 1.85144
A27       1.87694  -0.00502  -0.02391 0.00000  -0.02550 1.85144
A28       1.86498  -0.00963  -0.03447 0.00000  -0.03601 1.82896
A29       1.87689  -0.00500  -0.02385 0.00000  -0.02545 1.85144
A30       1.86470  -0.00963  -0.03449 0.00000  -0.03604 1.82866
A31       1.86470  -0.00963  -0.03449 0.00000  -0.03604 1.82866
A32       1.87689  -0.00500  -0.02385 0.00000  -0.02545 1.85144
D1       0.07324 0.01713 0.06457 0.00000 0.06390 0.13714
D2    -1.07131 0.00822 0.03635 0.00000 0.03496  -1.03635
D3    -2.19904 0.00381 0.02226 0.00000 0.02028  -2.17877
D4    -0.08607  -0.01996  -0.07624 0.00000  -0.07755  -0.16362
D5       1.94857  -0.00764  -0.02165 0.00000  -0.01881 1.92976
D6       0.93756  -0.01213  -0.04364 0.00000  -0.04272 0.89484
D7    -1.07099 0.00822 0.03637 0.00000 0.03498  -1.03601
D8    -2.19874 0.00381 0.02226 0.00000 0.02029  -2.17845
D9       0.07355 0.01713 0.06457 0.00000 0.06391 0.13746
D10       1.94825  -0.00763  -0.02163 0.00000  -0.01879 1.92946
D11       0.93723  -0.01213  -0.04362 0.00000  -0.04270 0.89453
D12    -0.08641  -0.01995  -0.07622 0.00000  -0.07753  -0.16394
D13    -0.08607  -0.01996  -0.07624 0.00000  -0.07755  -0.16362
D14       0.93756  -0.01213  -0.04364 0.00000  -0.04272 0.89484
D15       1.94857  -0.00764  -0.02165 0.00000  -0.01881 1.92976
D16       0.07324 0.01713 0.06457 0.00000 0.06390 0.13714
D17    -2.19904 0.00381 0.02226 0.00000 0.02028  -2.17877
D18    -1.07131 0.00822 0.03635 0.00000 0.03496  -1.03635
D19       0.93723  -0.01213  -0.04362 0.00000  -0.04270 0.89453
D20       1.94825  -0.00763  -0.02163 0.00000  -0.01879 1.92946
D21    -0.08641  -0.01995  -0.07622 0.00000  -0.07753  -0.16394
D22    -2.19874 0.00381 0.02226 0.00000 0.02029  -2.17845
D23    -1.07099 0.00822 0.03637 0.00000 0.03498  -1.03601
D24       0.07355 0.01713 0.06457 0.00000 0.06391 0.13746
D25       2.32014  -0.00507  -0.01343 0.00000  -0.01159 2.30854
D26    -0.08709  -0.02035  -0.07702 0.00000  -0.07917  -0.16625
D27       1.12461  -0.01052  -0.03783 0.00000  -0.03675 1.08786
D28    -1.78439 0.00972 0.04337 0.00000 0.04207  -1.74232
D29    -0.85989 0.01217 0.04989 0.00000 0.04847  -0.81142
D30       0.07292 0.01674 0.06383 0.00000 0.06238 0.13529
D31       0.07292 0.01674 0.06383 0.00000 0.06238 0.13529
D32    -0.85989 0.01217 0.04989 0.00000 0.04847  -0.81142
D33    -1.78439 0.00972 0.04337 0.00000 0.04207  -1.74232
D34       1.12461  -0.01052  -0.03783 0.00000  -0.03675 1.08786
D35    -0.08709  -0.02035  -0.07702 0.00000  -0.07917  -0.16625
D36       2.32014  -0.00507  -0.01343 0.00000  -0.01159 2.30854
D37       0.07262 0.01674 0.06383 0.00000 0.06238 0.13500
D38    -1.78437 0.00970 0.04332 0.00000 0.04201  -1.74236
D39    -0.86002 0.01216 0.04988 0.00000 0.04845  -0.81157
D40    -0.08673  -0.02036  -0.07701 0.00000  -0.07916  -0.16589
D41       1.12469  -0.01053  -0.03784 0.00000  -0.03676 1.08793
D42       2.31999  -0.00507  -0.01343 0.00000  -0.01158 2.30841
D43       2.31999  -0.00507  -0.01343 0.00000  -0.01158 2.30841
D44       1.12469  -0.01053  -0.03784 0.00000  -0.03676 1.08793
D45    -0.08673  -0.02036  -0.07701 0.00000  -0.07916  -0.16589
D46    -0.86002 0.01216 0.04988 0.00000 0.04845  -0.81157
D47    -1.78437 0.00970 0.04332 0.00000 0.04201  -1.74236
D48       0.07262 0.01674 0.06383 0.00000 0.06238 0.13500
      Item             Value    Threshold  Converged?
Maximum Force          0.034928    0.000450    NO
RMS    Force          0.017175    0.000300    NO
Maximum Displacement    0.245204    0.001800    NO
RMS    Displacement    0.061308    0.001200    NO
Predicted change in Energy=-9.822691D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.864642 0.218698 10.570076
   2       40          0       7.073358 3.427302 10.570076
   3       40          0       5.469000 1.823000 8.204618
   4       40          0       5.469000 1.823000 12.936077
   5       8          0       5.490507 3.530264 12.177936
   6       8          0       7.216809 1.853193 11.535816
   7       8          0       3.721191 1.792807 11.535816
   8       8          0       5.447493 0.115736 12.177936
   9       8          0       5.438772 0.075333 9.604166
   10       8          0       7.176562 1.844597 8.962159
   11       8          0       3.761438 1.801403 8.962159
   12       8          0       5.499228 3.570667 9.604166
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.537730 0.000000
   3  Zr 3.277673 3.277673 0.000000
   4  Zr 3.278065 3.278065 4.731458 0.000000
   5  O 4.024316 2.258590 4.324635 1.868152 0.000000
   6  O 3.852434 1.852310 3.761997 2.239750 2.490985
   7  O 1.852310 3.852434 3.761997 2.239750 2.561553
   8  O 2.258590 4.024316 4.324635 1.868152 3.414800
   9  O 1.852409 3.852344 2.239194 3.762563 4.308540
10  O 4.024644 2.258540 1.868182 4.325304 4.003183
11  O 2.258540 4.024644 1.868182 4.325304 4.039785
12  O 3.852344 1.852409 2.239194 3.762563 2.574101
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.496140 0.000000
   8  O 2.561553 2.490985 0.000000
   9  O 3.170721 3.103397 2.574101 0.000000
10  O 2.573986 4.308826 4.039785 2.561715 0.000000
11  O 4.308826 2.573986 4.003183 2.490973 3.415398
12  O 3.103397 3.170721 4.308540 3.495858 2.490973
               11       12
11  O 0.000000
12  O 2.561715 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.268865 -0.000081
   2       40          0       0.000000 -2.268865 -0.000081
   3       40          0       0.000000 0.000000 -2.365538
   4       40          0       0.000000 0.000000 2.365920
   5       8          0       1.192032 -1.222405 1.607779
   6       8          0    -1.214516 -1.257258 0.965659
   7       8          0       1.214516 1.257258 0.965659
   8       8          0    -1.192032 1.222405 1.607779
   9       8          0    -1.214435 1.257141 -0.965990
   10       8          0    -1.192136 -1.222721 -1.607998
   11       8          0       1.192136 1.222721 -1.607998
   12       8          0       1.214435 -1.257141 -0.965990
---------------------------------------------------------------------
Rotational constants (GHZ):    0.3864798    0.3567286    0.2147096
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1036.7239252208 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1549 LenP2D= 5942.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A)
               (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B)
               (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A)
               (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B)
               (B) (A) (A) (B) (B) (A) (A) (B)
   Virtual (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B)
               (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B)
               (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A)
               (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A)
               (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B)
               (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
               (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B)
               (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A)
               (B) (A) (B) (A) (B) (B) (A) (A)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  40.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number  40.
SCF Done:  E(RB3LYP) =  -785.447296283    A.U. after 13 cycles
         Convg  = 0.8484D-08          -V/T =  2.2065
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1549 LenP2D= 5942.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.018565760 0.018574648 -0.000026153
   2    40       -0.018565760 -0.018574648 -0.000026153
   3    40          0.000000000 0.000000000 0.042579778
   4    40          0.000000000 0.000000000 -0.042702900
   5       8          0.035445408 0.052502093 0.002894972
   6       8          0.002953268 -0.015132668 0.055065884
   7       8       -0.002953268 0.015132668 0.055065884
   8       8       -0.035445408 -0.052502093 0.002894972
   9       8          0.015126364 -0.002945496 -0.055013373
   10       8          0.052533941 0.035459190 -0.002859768
   11       8       -0.052533941 -0.035459190 -0.002859768
   12       8       -0.015126364 0.002945496 -0.055013373
-------------------------------------------------------------------
Cartesian Forces:  Max    0.055065884 RMS    0.030811698

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.039227634 RMS    0.015512314
Search for a local minimum.
Step number 4 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4
ITU=  0  0  1  0
Use linear search instead of GDIIS.
   Eigenvalues --- 0.00272 0.02621 0.02670 0.04185 0.04930
   Eigenvalues --- 0.05098 0.05479 0.05711 0.05989 0.06849
   Eigenvalues --- 0.07334 0.07575 0.07800 0.08898 0.08901
   Eigenvalues --- 0.08910 0.09730 0.13639 0.13874 0.14104
   Eigenvalues --- 0.14152 0.14454 0.14458 0.14994 0.15105
   Eigenvalues --- 0.15349 0.17655 0.17872 0.21071 0.31594
RFO step:  Lambda=-9.91145348D-02 EMin= 2.72149669D-03
Quartic linear search produced a step of -0.02194.
Maximum step size ( 0.505) exceeded in Quadratic search.
-- Step size scaled by 0.945
Iteration  1 RMS(Cart)=  0.05582827 RMS(Int)=  0.00282303
Iteration  2 RMS(Cart)=  0.00215082 RMS(Int)=  0.00153664
Iteration  3 RMS(Cart)=  0.00000391 RMS(Int)=  0.00153664
Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00153664
ClnCor:  largest displacement from symmetrization is 5.42D-12 for atom    8.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       3.50036 0.03495 0.00474 0.07607 0.08087 3.58123
R2       4.26812  -0.01087 0.00334  -0.10127  -0.09789 4.17023
R3       3.50055 0.03494 0.00474 0.07606 0.08085 3.58140
R4       4.26802  -0.01088 0.00334  -0.10131  -0.09793 4.17009
R5       4.26812  -0.01087 0.00334  -0.10127  -0.09789 4.17023
R6       3.50036 0.03495 0.00474 0.07607 0.08087 3.58123
R7       4.26802  -0.01088 0.00334  -0.10131  -0.09793 4.17009
R8       3.50055 0.03494 0.00474 0.07606 0.08085 3.58140
R9       4.23146  -0.01817 0.00370  -0.12499  -0.12121 4.11025
R10       3.53035 0.03923 0.00443 0.08586 0.09011 3.62046
R11       3.53035 0.03923 0.00443 0.08586 0.09011 3.62046
R12       4.23146  -0.01817 0.00370  -0.12499  -0.12121 4.11025
R13       3.53030 0.03917 0.00444 0.08562 0.08988 3.62018
R14       4.23251  -0.01820 0.00370  -0.12516  -0.12138 4.11113
R15       4.23251  -0.01820 0.00370  -0.12516  -0.12138 4.11113
R16       3.53030 0.03917 0.00444 0.08562 0.08988 3.62018
A1       1.28894  -0.00101  -0.00048  -0.00263  -0.00536 1.28357
A2       1.98607 0.00633  -0.00177 0.05034 0.04717 2.03324
A3       1.34090 0.01420  -0.00105 0.07768 0.07762 1.41852
A4       1.34092 0.01419  -0.00105 0.07761 0.07756 1.41848
A5       2.17825 0.02148  -0.00158 0.11062 0.11117 2.28943
A6       1.28892  -0.00101  -0.00048  -0.00263  -0.00535 1.28357
A7       1.28894  -0.00101  -0.00048  -0.00263  -0.00536 1.28357
A8       2.17825 0.02148  -0.00158 0.11062 0.11117 2.28943
A9       1.34092 0.01419  -0.00105 0.07761 0.07756 1.41848
A10       1.34090 0.01420  -0.00105 0.07768 0.07762 1.41852
A11       1.98607 0.00633  -0.00177 0.05034 0.04717 2.03324
A12       1.28892  -0.00101  -0.00048  -0.00263  -0.00535 1.28357
A13       1.33658 0.01151  -0.00104 0.06795 0.06746 1.40404
A14       1.29241  -0.00022  -0.00052 0.00062  -0.00241 1.29000
A15       1.79127 0.01520  -0.00094 0.07486 0.07579 1.86706
A16       2.30655 0.01081  -0.00208 0.07524 0.07194 2.37849
A17       1.29241  -0.00022  -0.00052 0.00062  -0.00241 1.29000
A18       1.33658 0.01151  -0.00104 0.06795 0.06746 1.40404
A19       1.29219  -0.00019  -0.00052 0.00071  -0.00232 1.28986
A20       1.33624 0.01151  -0.00104 0.06799 0.06750 1.40374
A21       2.30583 0.01083  -0.00208 0.07534 0.07205 2.37789
A22       1.79085 0.01523  -0.00095 0.07499 0.07592 1.86677
A23       1.33624 0.01151  -0.00104 0.06799 0.06750 1.40374
A24       1.29219  -0.00019  -0.00052 0.00071  -0.00232 1.28986
A25       1.82896  -0.00370 0.00079  -0.01816  -0.01891 1.81005
A26       1.85144 0.00016 0.00056  -0.00680  -0.00814 1.84330
A27       1.85144 0.00016 0.00056  -0.00680  -0.00814 1.84330
A28       1.82896  -0.00370 0.00079  -0.01816  -0.01891 1.81005
A29       1.85144 0.00017 0.00056  -0.00679  -0.00813 1.84331
A30       1.82866  -0.00369 0.00079  -0.01814  -0.01889 1.80977
A31       1.82866  -0.00369 0.00079  -0.01814  -0.01889 1.80977
A32       1.85144 0.00017 0.00056  -0.00679  -0.00813 1.84331
D1       0.13714 0.01606  -0.00140 0.08846 0.08948 0.22662
D2    -1.03635 0.00278  -0.00077 0.02191 0.02217  -1.01419
D3    -2.17877  -0.00153  -0.00044 0.00216 0.00175  -2.17701
D4    -0.16362  -0.01650 0.00170  -0.09647  -0.09210  -0.25573
D5       1.92976  -0.01557 0.00041  -0.07489  -0.07254 1.85723
D6       0.89484  -0.01289 0.00094  -0.06898  -0.06735 0.82748
D7    -1.03601 0.00276  -0.00077 0.02181 0.02206  -1.01395
D8    -2.17845  -0.00154  -0.00045 0.00211 0.00170  -2.17675
D9       0.13746 0.01606  -0.00140 0.08844 0.08946 0.22691
D10       1.92946  -0.01556 0.00041  -0.07484  -0.07249 1.85697
D11       0.89453  -0.01289 0.00094  -0.06898  -0.06735 0.82718
D12    -0.16394  -0.01649 0.00170  -0.09639  -0.09202  -0.25596
D13    -0.16362  -0.01650 0.00170  -0.09647  -0.09210  -0.25573
D14       0.89484  -0.01289 0.00094  -0.06898  -0.06735 0.82748
D15       1.92976  -0.01557 0.00041  -0.07489  -0.07254 1.85723
D16       0.13714 0.01606  -0.00140 0.08846 0.08948 0.22662
D17    -2.17877  -0.00153  -0.00044 0.00216 0.00175  -2.17701
D18    -1.03635 0.00278  -0.00077 0.02191 0.02217  -1.01419
D19       0.89453  -0.01289 0.00094  -0.06898  -0.06735 0.82718
D20       1.92946  -0.01556 0.00041  -0.07484  -0.07249 1.85697
D21    -0.16394  -0.01649 0.00170  -0.09639  -0.09202  -0.25596
D22    -2.17845  -0.00154  -0.00045 0.00211 0.00170  -2.17675
D23    -1.03601 0.00276  -0.00077 0.02181 0.02206  -1.01395
D24       0.13746 0.01606  -0.00140 0.08844 0.08946 0.22691
D25       2.30854  -0.01194 0.00025  -0.05510  -0.05302 2.25553
D26    -0.16625  -0.01715 0.00174  -0.09906  -0.09536  -0.26161
D27       1.08786  -0.01035 0.00081  -0.05275  -0.05068 1.03718
D28    -1.74232 0.00309  -0.00092 0.02995 0.02883  -1.71349
D29    -0.81142 0.00726  -0.00106 0.04664 0.04682  -0.76460
D30       0.13529 0.01548  -0.00137 0.08617 0.08672 0.22201
D31       0.13529 0.01548  -0.00137 0.08617 0.08672 0.22201
D32    -0.81142 0.00726  -0.00106 0.04664 0.04682  -0.76460
D33    -1.74232 0.00309  -0.00092 0.02995 0.02883  -1.71349
D34       1.08786  -0.01035 0.00081  -0.05275  -0.05068 1.03718
D35    -0.16625  -0.01715 0.00174  -0.09906  -0.09536  -0.26161
D36       2.30854  -0.01194 0.00025  -0.05510  -0.05302 2.25553
D37       0.13500 0.01548  -0.00137 0.08620 0.08675 0.22175
D38    -1.74236 0.00307  -0.00092 0.02989 0.02878  -1.71358
D39    -0.81157 0.00726  -0.00106 0.04663 0.04681  -0.76477
D40    -0.16589  -0.01716 0.00174  -0.09913  -0.09542  -0.26131
D41       1.08793  -0.01036 0.00081  -0.05280  -0.05073 1.03721
D42       2.30841  -0.01194 0.00025  -0.05512  -0.05304 2.25537
D43       2.30841  -0.01194 0.00025  -0.05512  -0.05304 2.25537
D44       1.08793  -0.01036 0.00081  -0.05280  -0.05073 1.03721
D45    -0.16589  -0.01716 0.00174  -0.09913  -0.09542  -0.26131
D46    -0.81157 0.00726  -0.00106 0.04663 0.04681  -0.76477
D47    -1.74236 0.00307  -0.00092 0.02989 0.02878  -1.71358
D48       0.13500 0.01548  -0.00137 0.08620 0.08675 0.22175
      Item             Value    Threshold  Converged?
Maximum Force          0.039228    0.000450    NO
RMS    Force          0.015512    0.000300    NO
Maximum Displacement    0.173299    0.001800    NO
RMS    Displacement    0.055929    0.001200    NO
Predicted change in Energy=-7.205121D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.880253 0.234345 10.570080
   2       40          0       7.057747 3.411655 10.570080
   3       40          0       5.469000 1.823000 8.226221
   4       40          0       5.469000 1.823000 12.914353
   5       8          0       5.582172 3.597131 12.200478
   6       8          0       7.217230 1.841827 11.619665
   7       8          0       3.720770 1.804173 11.619665
   8       8          0       5.355828 0.048869 12.200478
   9       8          0       5.450122 0.074958 9.520379
   10       8          0       7.243481 1.936303 8.939611
   11       8          0       3.694519 1.709697 8.939611
   12       8          0       5.487878 3.571042 9.520379
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.493525 0.000000
   3  Zr 3.246786 3.246786 0.000000
   4  Zr 3.247084 3.247084 4.688132 0.000000
   5  O 4.106465 2.206789 4.353742 1.915716 0.000000
   6  O 3.849811 1.895105 3.817346 2.175518 2.468167
   7  O 1.895105 3.849811 3.817346 2.175518 2.648936
   8  O 2.206789 4.106465 4.353742 1.915716 3.555474
   9  O 1.895195 3.849659 2.175052 3.817730 4.427874
10  O 4.106872 2.206716 1.915867 4.354331 4.018900
11  O 2.206716 4.106872 1.915867 4.354331 4.214131
12  O 3.849659 1.895195 2.175052 3.817730 2.681884
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.496663 0.000000
   8  O 2.648936 2.468167 0.000000
   9  O 3.263664 3.223017 2.681884 0.000000
10  O 2.681848 4.428278 4.214131 2.649157 0.000000
11  O 4.428278 2.681848 4.018900 2.468158 3.556189
12  O 3.223017 3.263664 4.427874 3.496287 2.468158
               11       12
11  O 0.000000
12  O 2.649157 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.246763 -0.000060
   2       40          0       0.000000 -2.246763 -0.000060
   3       40          0       0.000000 0.000000 -2.343920
   4       40          0       0.000000 0.000000 2.344212
   5       8          0       1.174514 -1.334491 1.630338
   6       8          0    -1.222836 -1.249533 1.049525
   7       8          0       1.222836 1.249533 1.049525
   8       8          0    -1.174514 1.334491 1.630338
   9       8          0    -1.222739 1.249366 -1.049762
   10       8          0    -1.174592 -1.334898 -1.630530
   11       8          0       1.174592 1.334898 -1.630530
   12       8          0       1.222739 -1.249366 -1.049762
---------------------------------------------------------------------
Rotational constants (GHZ):    0.3871315    0.3577955    0.2150485
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1028.2914241184 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5916.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A)
               (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B)
               (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A)
               (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B)
               (B) (A) (A) (B) (A) (B) (A) (B)
   Virtual (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A)
               (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A)
               (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A)
               (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A)
               (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B)
               (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
               (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B)
               (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A)
               (B) (B) (A) (A) (B) (B) (A) (A)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  40.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number  40.
SCF Done:  E(RB3LYP) =  -785.527362291    A.U. after 12 cycles
         Convg  = 0.9511D-08          -V/T =  2.2077
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1545 LenP2D= 5916.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.027037417 0.027063970 -0.000023515
   2    40       -0.027037417 -0.027063970 -0.000023515
   3    40          0.000000000 0.000000000 0.051757597
   4    40          0.000000000 0.000000000 -0.051829586
   5       8          0.028099319 0.030722104 0.001372161
   6       8       -0.002145276 -0.007915145 0.035792523
   7       8          0.002145276 0.007915145 0.035792523
   8       8       -0.028099319 -0.030722104 0.001372161
   9       8          0.007930852 0.002139932 -0.035745425
   10       8          0.030684771 0.028104710 -0.001359750
   11       8       -0.030684771 -0.028104710 -0.001359750
   12       8       -0.007930852 -0.002139932 -0.035745425
-------------------------------------------------------------------
Cartesian Forces:  Max    0.051829586 RMS    0.023930697

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.019523684 RMS    0.010440138
Search for a local minimum.
Step number 5 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 5
DE= -8.01D-02 DEPred=-7.21D-02 R= 1.11D+00
SS=  1.41D+00  RLast= 6.77D-01 DXNew= 8.4853D-01 2.0305D+00
Trust test= 1.11D+00 RLast= 6.77D-01 DXMaxT set to 8.49D-01
ITU=  1  0  0  1  0
Use linear search instead of GDIIS.
Linear search step of 1.006 exceeds DXMaxT= 0.849 but not scaled.
Quartic linear search produced a step of  2.00000.
Iteration  1 RMS(Cart)=  0.11155787 RMS(Int)=  0.01717654
Iteration  2 RMS(Cart)=  0.01204901 RMS(Int)=  0.00955081
Iteration  3 RMS(Cart)=  0.00005786 RMS(Int)=  0.00955062
Iteration  4 RMS(Cart)=  0.00000032 RMS(Int)=  0.00955062
ClnCor:  largest displacement from symmetrization is 1.55D-11 for atom    8.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       3.58123 0.01679 0.16174 0.00000 0.16091 3.74214
R2       4.17023  -0.01583  -0.19578 0.00000  -0.19446 3.97577
R3       3.58140 0.01678 0.16171 0.00000 0.16087 3.74227
R4       4.17009  -0.01584  -0.19587 0.00000  -0.19454 3.97554
R5       4.17023  -0.01583  -0.19578 0.00000  -0.19446 3.97577
R6       3.58123 0.01679 0.16174 0.00000 0.16091 3.74214
R7       4.17009  -0.01584  -0.19587 0.00000  -0.19454 3.97554
R8       3.58140 0.01678 0.16171 0.00000 0.16087 3.74227
R9       4.11025  -0.01950  -0.24242 0.00000  -0.24048 3.86978
R10       3.62046 0.01849 0.18022 0.00000 0.17767 3.79813
R11       3.62046 0.01849 0.18022 0.00000 0.17767 3.79813
R12       4.11025  -0.01950  -0.24242 0.00000  -0.24048 3.86978
R13       3.62018 0.01850 0.17976 0.00000 0.17722 3.79740
R14       4.11113  -0.01952  -0.24276 0.00000  -0.24080 3.87033
R15       4.11113  -0.01952  -0.24276 0.00000  -0.24080 3.87033
R16       3.62018 0.01850 0.17976 0.00000 0.17722 3.79740
A1       1.28357 0.00365  -0.01073 0.00000  -0.02519 1.25839
A2       2.03324 0.00566 0.09433 0.00000 0.08526 2.11850
A3       1.41852 0.00742 0.15524 0.00000 0.16178 1.58030
A4       1.41848 0.00741 0.15512 0.00000 0.16166 1.58013
A5       2.28943 0.01844 0.22234 0.00000 0.23379 2.52322
A6       1.28357 0.00364  -0.01070 0.00000  -0.02513 1.25844
A7       1.28357 0.00365  -0.01073 0.00000  -0.02519 1.25839
A8       2.28943 0.01844 0.22234 0.00000 0.23379 2.52322
A9       1.41848 0.00741 0.15512 0.00000 0.16166 1.58013
A10       1.41852 0.00742 0.15524 0.00000 0.16178 1.58030
A11       2.03324 0.00566 0.09433 0.00000 0.08526 2.11850
A12       1.28357 0.00364  -0.01070 0.00000  -0.02513 1.25844
A13       1.40404 0.00633 0.13492 0.00000 0.13793 1.54197
A14       1.29000 0.00400  -0.00482 0.00000  -0.02092 1.26908
A15       1.86706 0.01211 0.15158 0.00000 0.16274 2.02980
A16       2.37849 0.01169 0.14389 0.00000 0.13509 2.51359
A17       1.29000 0.00400  -0.00482 0.00000  -0.02092 1.26908
A18       1.40404 0.00633 0.13492 0.00000 0.13793 1.54197
A19       1.28986 0.00401  -0.00465 0.00000  -0.02078 1.26908
A20       1.40374 0.00633 0.13501 0.00000 0.13804 1.54178
A21       2.37789 0.01171 0.14411 0.00000 0.13534 2.51322
A22       1.86677 0.01212 0.15184 0.00000 0.16301 2.02978
A23       1.40374 0.00633 0.13501 0.00000 0.13804 1.54178
A24       1.28986 0.00401  -0.00465 0.00000  -0.02078 1.26908
A25       1.81005  -0.00734  -0.03783 0.00000  -0.04651 1.76353
A26       1.84330  -0.00576  -0.01629 0.00000  -0.02744 1.81585
A27       1.84330  -0.00576  -0.01629 0.00000  -0.02744 1.81585
A28       1.81005  -0.00734  -0.03783 0.00000  -0.04651 1.76353
A29       1.84331  -0.00576  -0.01625 0.00000  -0.02741 1.81591
A30       1.80977  -0.00733  -0.03778 0.00000  -0.04648 1.76329
A31       1.80977  -0.00733  -0.03778 0.00000  -0.04648 1.76329
A32       1.84331  -0.00576  -0.01625 0.00000  -0.02741 1.81591
D1       0.22662 0.01178 0.17896 0.00000 0.19202 0.41865
D2    -1.01419 0.00320 0.04433 0.00000 0.04863  -0.96555
D3    -2.17701  -0.00346 0.00351 0.00000 0.00270  -2.17431
D4    -0.25573  -0.01073  -0.18421 0.00000  -0.16622  -0.42195
D5       1.85723  -0.00903  -0.14508 0.00000  -0.13291 1.72432
D6       0.82748  -0.00976  -0.13470 0.00000  -0.13062 0.69686
D7    -1.01395 0.00318 0.04413 0.00000 0.04841  -0.96554
D8    -2.17675  -0.00348 0.00341 0.00000 0.00262  -2.17413
D9       0.22691 0.01177 0.17892 0.00000 0.19199 0.41890
D10       1.85697  -0.00902  -0.14498 0.00000  -0.13281 1.72416
D11       0.82718  -0.00977  -0.13470 0.00000  -0.13064 0.69654
D12    -0.25596  -0.01071  -0.18405 0.00000  -0.16606  -0.42203
D13    -0.25573  -0.01073  -0.18421 0.00000  -0.16622  -0.42195
D14       0.82748  -0.00976  -0.13470 0.00000  -0.13062 0.69686
D15       1.85723  -0.00903  -0.14508 0.00000  -0.13291 1.72432
D16       0.22662 0.01178 0.17896 0.00000 0.19202 0.41865
D17    -2.17701  -0.00346 0.00351 0.00000 0.00270  -2.17431
D18    -1.01419 0.00320 0.04433 0.00000 0.04863  -0.96555
D19       0.82718  -0.00977  -0.13470 0.00000  -0.13064 0.69654
D20       1.85697  -0.00902  -0.14498 0.00000  -0.13281 1.72416
D21    -0.25596  -0.01071  -0.18405 0.00000  -0.16606  -0.42203
D22    -2.17675  -0.00348 0.00341 0.00000 0.00262  -2.17413
D23    -1.01395 0.00318 0.04413 0.00000 0.04841  -0.96554
D24       0.22691 0.01177 0.17892 0.00000 0.19199 0.41890
D25       2.25553  -0.00400  -0.10603 0.00000  -0.09389 2.16163
D26    -0.26161  -0.01124  -0.19072 0.00000  -0.17660  -0.43822
D27       1.03718  -0.00726  -0.10135 0.00000  -0.09319 0.94399
D28    -1.71349 0.00179 0.05767 0.00000 0.05562  -1.65787
D29    -0.76460 0.00644 0.09363 0.00000 0.10031  -0.66430
D30       0.22201 0.01135 0.17343 0.00000 0.18382 0.40583
D31       0.22201 0.01135 0.17343 0.00000 0.18382 0.40583
D32    -0.76460 0.00644 0.09363 0.00000 0.10031  -0.66430
D33    -1.71349 0.00179 0.05767 0.00000 0.05562  -1.65787
D34       1.03718  -0.00726  -0.10135 0.00000  -0.09319 0.94399
D35    -0.26161  -0.01124  -0.19072 0.00000  -0.17660  -0.43822
D36       2.25553  -0.00400  -0.10603 0.00000  -0.09389 2.16163
D37       0.22175 0.01136 0.17351 0.00000 0.18391 0.40567
D38    -1.71358 0.00179 0.05756 0.00000 0.05550  -1.65808
D39    -0.76477 0.00645 0.09361 0.00000 0.10029  -0.66448
D40    -0.26131  -0.01125  -0.19085 0.00000  -0.17674  -0.43805
D41       1.03721  -0.00727  -0.10145 0.00000  -0.09328 0.94393
D42       2.25537  -0.00400  -0.10607 0.00000  -0.09390 2.16148
D43       2.25537  -0.00400  -0.10607 0.00000  -0.09390 2.16148
D44       1.03721  -0.00727  -0.10145 0.00000  -0.09328 0.94393
D45    -0.26131  -0.01125  -0.19085 0.00000  -0.17674  -0.43805
D46    -0.76477 0.00645 0.09361 0.00000 0.10029  -0.66448
D47    -1.71358 0.00179 0.05756 0.00000 0.05550  -1.65808
D48       0.22175 0.01136 0.17351 0.00000 0.18391 0.40567
      Item             Value    Threshold  Converged?
Maximum Force          0.019524    0.000450    NO
RMS    Force          0.010440    0.000300    NO
Maximum Displacement    0.388992    0.001800    NO
RMS    Displacement    0.112549    0.001200    NO
Predicted change in Energy=-7.747026D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.914453 0.268619 10.570081
   2       40          0       7.023547 3.377381 10.570081
   3       40          0       5.469000 1.823000 8.278669
   4       40          0       5.469000 1.823000 12.861658
   5       8          0       5.787944 3.707325 12.240639
   6       8          0       7.208694 1.821372 11.780855
   7       8          0       3.729306 1.824628 11.780855
   8       8          0       5.150056 -0.061325 12.240639
   9       8          0       5.470549 0.083546 9.359303
   10       8          0       7.353781 2.142148 8.899458
   11       8          0       3.584219 1.503852 8.899458
   12       8          0       5.467451 3.562454 9.359303
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.396689 0.000000
   3  Zr 3.175419 3.175419 0.000000
   4  Zr 3.175538 3.175538 4.582989 0.000000
   5  O 4.257397 2.103887 4.398819 2.009495 0.000000
   6  O 3.837843 1.980257 3.910479 2.048090 2.405567
   7  O 1.980257 3.837843 3.910479 2.048090 2.827355
   8  O 2.103887 4.257397 4.398819 2.009495 3.822253
   9  O 1.980322 3.837595 2.047797 3.910524 4.640540
10  O 4.257943 2.103768 2.009884 4.399238 4.008132
11  O 2.103768 4.257943 2.009884 4.399238 4.568938
12  O 3.837595 1.980322 2.047797 3.910524 2.902723
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.479390 0.000000
   8  O 2.827355 2.405567 0.000000
   9  O 3.450377 3.453579 2.902723 0.000000
10  O 2.902826 4.641130 4.568938 2.827696 0.000000
11  O 4.641130 2.902826 4.008132 2.405612 3.823222
12  O 3.453579 3.450377 4.640540 3.478910 2.405612
               11       12
11  O 0.000000
12  O 2.827696 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.198344 -0.000024
   2       40          0       0.000000 -2.198344 -0.000024
   3       40          0       0.000000 0.000000 -2.291437
   4       40          0       0.000000 0.000000 2.291553
   5       8          0       1.106975 -1.557887 1.670533
   6       8          0    -1.231235 -1.229064 1.210749
   7       8          0       1.231235 1.229064 1.210749
   8       8          0    -1.106975 1.557887 1.670533
   9       8          0    -1.231141 1.228818 -1.210803
   10       8          0    -1.106986 -1.558473 -1.670648
   11       8          0       1.106986 1.558473 -1.670648
   12       8          0       1.231141 -1.228818 -1.210803
---------------------------------------------------------------------
Rotational constants (GHZ):    0.3898587    0.3630856    0.2162098
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1016.5561189644 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1531 LenP2D= 5888.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A)
               (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B)
               (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A)
               (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B)
               (B) (A) (A) (B) (B) (A) (A) (B)
   Virtual (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B)
               (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B)
               (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A)
               (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A)
               (B) (B) (A) (A) (A) (A) (B) (A) (A) (B) (B) (B)
               (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B)
               (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B)
               (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A)
               (B) (B) (A) (B) (A) (A) (B) (A)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  40.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number  40.
SCF Done:  E(RB3LYP) =  -785.603125614    A.U. after 14 cycles
         Convg  = 0.6646D-08          -V/T =  2.2087
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1531 LenP2D= 5888.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.019880446 0.019936901 -0.000005001
   2    40       -0.019880446 -0.019936901 -0.000005001
   3    40          0.000000000 0.000000000 0.029625443
   4    40          0.000000000 0.000000000 -0.029624116
   5       8          0.003213066 0.007774866 -0.006198085
   6       8       -0.001597324 -0.010888463 -0.003309356
   7       8          0.001597324 0.010888463 -0.003309356
   8       8       -0.003213066 -0.007774866 -0.006198085
   9       8          0.010930563 0.001587237 0.003319468
   10       8          0.007675861 0.003207344 0.006192311
   11       8       -0.007675861 -0.003207344 0.006192311
   12       8       -0.010930563 -0.001587237 0.003319468
-------------------------------------------------------------------
Cartesian Forces:  Max    0.029625443 RMS    0.010934543

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.016266612 RMS    0.007497532
Search for a local minimum.
Step number 6 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 5 6
ITU=  0  1  0  0  1  0
Use linear search instead of GDIIS.
   Eigenvalues --- 0.00559 0.02738 0.02942 0.03444 0.03558
   Eigenvalues --- 0.04456 0.04520 0.04538 0.06167 0.06817
   Eigenvalues --- 0.07171 0.07729 0.08231 0.08473 0.08626
   Eigenvalues --- 0.09005 0.09639 0.12720 0.13748 0.13865
   Eigenvalues --- 0.13965 0.14104 0.14312 0.14502 0.14817
   Eigenvalues --- 0.15039 0.16562 0.16736 0.19727 0.23784
RFO step:  Lambda=-3.39875570D-02 EMin= 5.58600093D-03
Quartic linear search produced a step of  0.16369.
Iteration  1 RMS(Cart)=  0.06663028 RMS(Int)=  0.00306504
Iteration  2 RMS(Cart)=  0.00228039 RMS(Int)=  0.00179684
Iteration  3 RMS(Cart)=  0.00000246 RMS(Int)=  0.00179684
Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00179684
ClnCor:  largest displacement from symmetrization is 3.17D-10 for atom    8.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       3.74214  -0.00360 0.02634  -0.00263 0.02307 3.76522
R2       3.97577  -0.01626  -0.03183  -0.14735  -0.17865 3.79712
R3       3.74227  -0.00358 0.02633  -0.00255 0.02314 3.76541
R4       3.97554  -0.01627  -0.03184  -0.14744  -0.17876 3.79679
R5       3.97577  -0.01626  -0.03183  -0.14735  -0.17865 3.79712
R6       3.74214  -0.00360 0.02634  -0.00263 0.02307 3.76522
R7       3.97554  -0.01627  -0.03184  -0.14744  -0.17876 3.79679
R8       3.74227  -0.00358 0.02633  -0.00255 0.02314 3.76541
R9       3.86978  -0.00846  -0.03936  -0.08460  -0.12273 3.74704
R10       3.79813  -0.00390 0.02908  -0.00035 0.02763 3.82576
R11       3.79813  -0.00390 0.02908  -0.00035 0.02763 3.82576
R12       3.86978  -0.00846  -0.03936  -0.08460  -0.12273 3.74704
R13       3.79740  -0.00382 0.02901 0.00015 0.02805 3.82545
R14       3.87033  -0.00847  -0.03942  -0.08471  -0.12290 3.74743
R15       3.87033  -0.00847  -0.03942  -0.08471  -0.12290 3.74743
R16       3.79740  -0.00382 0.02901 0.00015 0.02805 3.82545
A1       1.25839 0.01257  -0.00412 0.06210 0.05641 1.31480
A2       2.11850 0.00118 0.01396  -0.02695  -0.01704 2.10146
A3       1.58030  -0.00654 0.02648  -0.03090  -0.00239 1.57790
A4       1.58013  -0.00654 0.02646  -0.03100  -0.00249 1.57764
A5       2.52322 0.01094 0.03827 0.07568 0.11771 2.64093
A6       1.25844 0.01256  -0.00411 0.06208 0.05641 1.31485
A7       1.25839 0.01257  -0.00412 0.06210 0.05641 1.31480
A8       2.52322 0.01094 0.03827 0.07568 0.11771 2.64093
A9       1.58013  -0.00654 0.02646  -0.03100  -0.00249 1.57764
A10       1.58030  -0.00654 0.02648  -0.03090  -0.00239 1.57790
A11       2.11850 0.00118 0.01396  -0.02695  -0.01704 2.10146
A12       1.25844 0.01256  -0.00411 0.06208 0.05641 1.31485
A13       1.54197  -0.00447 0.02258  -0.01891 0.00273 1.54470
A14       1.26908 0.01114  -0.00342 0.04908 0.04350 1.31257
A15       2.02980 0.00425 0.02664 0.00948 0.03878 2.06858
A16       2.51359 0.01008 0.02211 0.05074 0.07015 2.58374
A17       1.26908 0.01114  -0.00342 0.04908 0.04350 1.31257
A18       1.54197  -0.00447 0.02258  -0.01891 0.00273 1.54470
A19       1.26908 0.01114  -0.00340 0.04903 0.04346 1.31254
A20       1.54178  -0.00445 0.02260  -0.01882 0.00285 1.54463
A21       2.51322 0.01010 0.02215 0.05083 0.07027 2.58349
A22       2.02978 0.00424 0.02668 0.00953 0.03887 2.06866
A23       1.54178  -0.00445 0.02260  -0.01882 0.00285 1.54463
A24       1.26908 0.01114  -0.00340 0.04903 0.04346 1.31254
A25       1.76353  -0.01071  -0.00761  -0.04621  -0.05564 1.70789
A26       1.81585  -0.01389  -0.00449  -0.06833  -0.07404 1.74181
A27       1.81585  -0.01389  -0.00449  -0.06833  -0.07404 1.74181
A28       1.76353  -0.01071  -0.00761  -0.04621  -0.05564 1.70789
A29       1.81591  -0.01391  -0.00449  -0.06843  -0.07414 1.74177
A30       1.76329  -0.01068  -0.00761  -0.04606  -0.05549 1.70780
A31       1.76329  -0.01068  -0.00761  -0.04606  -0.05549 1.70780
A32       1.81591  -0.01391  -0.00449  -0.06843  -0.07414 1.74177
D1       0.41865 0.00040 0.03143 0.00466 0.03883 0.45748
D2    -0.96555 0.00055 0.00796  -0.01081  -0.00186  -0.96741
D3    -2.17431  -0.00992 0.00044  -0.07072  -0.07033  -2.24465
D4    -0.42195  -0.00050  -0.02721 0.00152  -0.02300  -0.44494
D5       1.72432 0.00075  -0.02176  -0.02787  -0.05000 1.67432
D6       0.69686  -0.00346  -0.02138  -0.03279  -0.05244 0.64442
D7    -0.96554 0.00054 0.00792  -0.01106  -0.00213  -0.96767
D8    -2.17413  -0.00994 0.00043  -0.07094  -0.07055  -2.24468
D9       0.41890 0.00039 0.03143 0.00451 0.03867 0.45758
D10       1.72416 0.00076  -0.02174  -0.02784  -0.04993 1.67423
D11       0.69654  -0.00348  -0.02138  -0.03298  -0.05264 0.64389
D12    -0.42203  -0.00049  -0.02718 0.00157  -0.02292  -0.44495
D13    -0.42195  -0.00050  -0.02721 0.00152  -0.02300  -0.44494
D14       0.69686  -0.00346  -0.02138  -0.03279  -0.05244 0.64442
D15       1.72432 0.00075  -0.02176  -0.02787  -0.05000 1.67432
D16       0.41865 0.00040 0.03143 0.00466 0.03883 0.45748
D17    -2.17431  -0.00992 0.00044  -0.07072  -0.07033  -2.24465
D18    -0.96555 0.00055 0.00796  -0.01081  -0.00186  -0.96741
D19       0.69654  -0.00348  -0.02138  -0.03298  -0.05264 0.64389
D20       1.72416 0.00076  -0.02174  -0.02784  -0.04993 1.67423
D21    -0.42203  -0.00049  -0.02718 0.00157  -0.02292  -0.44495
D22    -2.17413  -0.00994 0.00043  -0.07094  -0.07055  -2.24468
D23    -0.96554 0.00054 0.00792  -0.01106  -0.00213  -0.96767
D24       0.41890 0.00039 0.03143 0.00451 0.03867 0.45758
D25       2.16163 0.00932  -0.01537 0.05513 0.04083 2.20246
D26    -0.43822 0.00076  -0.02891 0.01035  -0.01593  -0.45414
D27       0.94399  -0.00003  -0.01525 0.01158  -0.00247 0.94152
D28    -1.65787  -0.00270 0.00910 0.00237 0.00999  -1.64788
D29    -0.66430 0.00211 0.01642 0.01890 0.03522  -0.62908
D30       0.40583 0.00125 0.03009 0.00965 0.04175 0.44757
D31       0.40583 0.00125 0.03009 0.00965 0.04175 0.44757
D32    -0.66430 0.00211 0.01642 0.01890 0.03522  -0.62908
D33    -1.65787  -0.00270 0.00910 0.00237 0.00999  -1.64788
D34       0.94399  -0.00003  -0.01525 0.01158  -0.00247 0.94152
D35    -0.43822 0.00076  -0.02891 0.01035  -0.01593  -0.45414
D36       2.16163 0.00932  -0.01537 0.05513 0.04083 2.20246
D37       0.40567 0.00126 0.03010 0.00970 0.04183 0.44749
D38    -1.65808  -0.00268 0.00908 0.00242 0.01001  -1.64807
D39    -0.66448 0.00212 0.01642 0.01893 0.03525  -0.62923
D40    -0.43805 0.00074  -0.02893 0.01023  -0.01607  -0.45413
D41       0.94393  -0.00003  -0.01527 0.01153  -0.00253 0.94140
D42       2.16148 0.00932  -0.01537 0.05507 0.04077 2.20225
D43       2.16148 0.00932  -0.01537 0.05507 0.04077 2.20225
D44       0.94393  -0.00003  -0.01527 0.01153  -0.00253 0.94140
D45    -0.43805 0.00074  -0.02893 0.01023  -0.01607  -0.45413
D46    -0.66448 0.00212 0.01642 0.01893 0.03525  -0.62923
D47    -1.65808  -0.00268 0.00908 0.00242 0.01001  -1.64807
D48       0.40567 0.00126 0.03010 0.00970 0.04183 0.44749
      Item             Value    Threshold  Converged?
Maximum Force          0.016267    0.000450    NO
RMS    Force          0.007498    0.000300    NO
Maximum Displacement    0.210426    0.001800    NO
RMS    Displacement    0.067352    0.001200    NO
Predicted change in Energy=-2.261035D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.969940 0.324155 10.570045
   2       40          0       6.968060 3.321845 10.570045
   3       40          0       5.469000 1.823000 8.389970
   4       40          0       5.469000 1.823000 12.750306
   5       8          0       5.855572 3.730252 12.192718
   6       8          0       7.170322 1.719413 11.736759
   7       8          0       3.767678 1.926587 11.736759
   8       8          0       5.082428 -0.084252 12.192718
   9       8          0       5.572606 0.121897 9.403479
   10       8          0       7.376459 2.209692 8.947361
   11       8          0       3.561541 1.436308 8.947361
   12       8          0       5.365394 3.524103 9.403479
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.239678 0.000000
   3  Zr 3.040797 3.040797 0.000000
   4  Zr 3.040930 3.040930 4.360336 0.000000
   5  O 4.217840 2.009352 4.271761 2.024340 0.000000
   6  O 3.681089 1.992466 3.755826 1.983055 2.445392
   7  O 1.992466 3.681089 3.755826 1.983055 2.796499
   8  O 2.009352 4.217840 4.271761 2.024340 3.892067
   9  O 1.992567 3.680739 1.982848 3.755761 4.569480
10  O 4.218142 2.009173 2.024504 4.272039 3.893269
11  O 2.009173 4.218142 2.024504 4.272039 4.588801
12  O 3.680739 1.992567 1.982848 3.755761 2.839476
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.408946 0.000000
   8  O 2.796499 2.445392 0.000000
   9  O 3.247915 3.458160 2.839476 0.000000
10  O 2.839649 4.569922 4.588801 2.796572 0.000000
11  O 4.569922 2.839649 3.893269 2.445425 3.892521
12  O 3.458160 3.247915 4.569480 3.408511 2.445425
               11       12
11  O 0.000000
12  O 2.796572 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.119839 -0.000043
   2       40          0       0.000000 -2.119839 -0.000043
   3       40          0       0.000000 0.000000 -2.180118
   4       40          0       0.000000 0.000000 2.180218
   5       8          0       1.075399 -1.621901 1.622630
   6       8          0    -1.276183 -1.129861 1.166671
   7       8          0       1.276183 1.129861 1.166671
   8       8          0    -1.075399 1.621901 1.622630
   9       8          0    -1.276203 1.129510 -1.166609
   10       8          0    -1.075228 -1.622286 -1.622727
   11       8          0       1.075228 1.622286 -1.622727
   12       8          0       1.276203 -1.129510 -1.166609
---------------------------------------------------------------------
Rotational constants (GHZ):    0.4088221    0.3922596    0.2330870
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1037.7733907194 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1539 LenP2D= 5938.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A)
               (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B)
               (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A)
               (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B)
               (A) (B) (A) (B) (B) (A) (A) (B)
   Virtual (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B)
               (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A)
               (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A)
               (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B)
               (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A)
               (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B)
               (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A)
               (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B)
               (B) (B) (A) (B) (A) (A) (B) (A)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  40.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number  40.
SCF Done:  E(RB3LYP) =  -785.619019552    A.U. after 13 cycles
         Convg  = 0.2268D-08          -V/T =  2.2073
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1539 LenP2D= 5938.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40       -0.014094428 -0.014100954 0.000031154
   2    40          0.014094428 0.014100954 0.000031154
   3    40          0.000000000 0.000000000 -0.016081372
   4    40          0.000000000 0.000000000 0.016020748
   5       8       -0.004099365 0.009349933 0.008279836
   6       8          0.001855860 -0.008491476 -0.006687927
   7       8       -0.001855860 0.008491476 -0.006687927
   8       8          0.004099365 -0.009349933 0.008279836
   9       8          0.008494645 -0.001875261 0.006707094
   10       8          0.009333548 -0.004110040 -0.008299845
   11       8       -0.009333548 0.004110040 -0.008299845
   12       8       -0.008494645 0.001875261 0.006707094
-------------------------------------------------------------------
Cartesian Forces:  Max    0.016081372 RMS    0.008305766

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.010199840 RMS    0.003965991
Search for a local minimum.
Step number 7 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 6 7
DE= -1.59D-02 DEPred=-2.26D-02 R= 7.03D-01
SS=  1.41D+00  RLast= 5.98D-01 DXNew= 1.4270D+00 1.7955D+00
Trust test= 7.03D-01 RLast= 5.98D-01 DXMaxT set to 1.43D+00
ITU=  1  0  1  0  0  1  0
Use linear search instead of GDIIS.
   Eigenvalues --- 0.00601 0.02501 0.02599 0.02873 0.03159
   Eigenvalues --- 0.04487 0.04641 0.04681 0.06778 0.07100
   Eigenvalues --- 0.07709 0.07920 0.08403 0.08596 0.08692
   Eigenvalues --- 0.09055 0.10683 0.12228 0.13738 0.13751
   Eigenvalues --- 0.13846 0.14017 0.14234 0.14472 0.14856
   Eigenvalues --- 0.14867 0.16432 0.16659 0.17609 0.29714
RFO step:  Lambda=-8.63166490D-03 EMin= 6.00916932D-03
Quartic linear search produced a step of -0.15125.
Iteration  1 RMS(Cart)=  0.03811829 RMS(Int)=  0.00121014
Iteration  2 RMS(Cart)=  0.00106967 RMS(Int)=  0.00040794
Iteration  3 RMS(Cart)=  0.00000090 RMS(Int)=  0.00040794
ClnCor:  largest displacement from symmetrization is 4.54D-12 for atom    8.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       3.76522 0.00669  -0.00349 0.02398 0.02062 3.78584
R2       3.79712 0.01017 0.02702 0.01322 0.04023 3.83735
R3       3.76541 0.00669  -0.00350 0.02406 0.02069 3.78610
R4       3.79679 0.01020 0.02704 0.01345 0.04048 3.83727
R5       3.79712 0.01017 0.02702 0.01322 0.04023 3.83735
R6       3.76522 0.00669  -0.00349 0.02398 0.02062 3.78584
R7       3.79679 0.01020 0.02704 0.01345 0.04048 3.83727
R8       3.76541 0.00669  -0.00350 0.02406 0.02069 3.78610
R9       3.74704 0.00864 0.01856 0.03532 0.05365 3.80069
R10       3.82576 0.00674  -0.00418 0.01831 0.01424 3.84000
R11       3.82576 0.00674  -0.00418 0.01831 0.01424 3.84000
R12       3.74704 0.00864 0.01856 0.03532 0.05365 3.80069
R13       3.82545 0.00675  -0.00424 0.01852 0.01439 3.83984
R14       3.74743 0.00861 0.01859 0.03499 0.05333 3.80076
R15       3.74743 0.00861 0.01859 0.03499 0.05333 3.80076
R16       3.82545 0.00675  -0.00424 0.01852 0.01439 3.83984
A1       1.31480  -0.00001  -0.00853 0.02266 0.01455 1.32935
A2       2.10146  -0.00552 0.00258  -0.05773  -0.05528 2.04618
A3       1.57790  -0.00126 0.00036  -0.01185  -0.01167 1.56623
A4       1.57764  -0.00126 0.00038  -0.01189  -0.01170 1.56594
A5       2.64093  -0.00018  -0.01780 0.04660 0.02806 2.66899
A6       1.31485  -0.00001  -0.00853 0.02261 0.01450 1.32935
A7       1.31480  -0.00001  -0.00853 0.02266 0.01455 1.32935
A8       2.64093  -0.00018  -0.01780 0.04660 0.02806 2.66899
A9       1.57764  -0.00126 0.00038  -0.01189  -0.01170 1.56594
A10       1.57790  -0.00126 0.00036  -0.01185  -0.01167 1.56623
A11       2.10146  -0.00552 0.00258  -0.05773  -0.05528 2.04618
A12       1.31485  -0.00001  -0.00853 0.02261 0.01450 1.32935
A13       1.54470  -0.00014  -0.00041  -0.00068  -0.00048 1.54422
A14       1.31257 0.00031  -0.00658 0.01934 0.01325 1.32582
A15       2.06858  -0.00475  -0.00587  -0.04667  -0.05361 2.01497
A16       2.58374 0.00261  -0.01061 0.05915 0.04841 2.63216
A17       1.31257 0.00031  -0.00658 0.01934 0.01325 1.32582
A18       1.54470  -0.00014  -0.00041  -0.00068  -0.00048 1.54422
A19       1.31254 0.00031  -0.00657 0.01934 0.01326 1.32580
A20       1.54463  -0.00014  -0.00043  -0.00061  -0.00043 1.54420
A21       2.58349 0.00262  -0.01063 0.05925 0.04850 2.63199
A22       2.06866  -0.00474  -0.00588  -0.04654  -0.05350 2.01516
A23       1.54463  -0.00014  -0.00043  -0.00061  -0.00043 1.54420
A24       1.31254 0.00031  -0.00657 0.01934 0.01326 1.32580
A25       1.70789 0.00038 0.00842  -0.01526  -0.00717 1.70072
A26       1.74181 0.00083 0.01120  -0.02453  -0.01367 1.72814
A27       1.74181 0.00083 0.01120  -0.02453  -0.01367 1.72814
A28       1.70789 0.00038 0.00842  -0.01526  -0.00717 1.70072
A29       1.74177 0.00083 0.01121  -0.02455  -0.01368 1.72809
A30       1.70780 0.00039 0.00839  -0.01515  -0.00709 1.70071
A31       1.70780 0.00039 0.00839  -0.01515  -0.00709 1.70071
A32       1.74177 0.00083 0.01121  -0.02455  -0.01368 1.72809
D1       0.45748  -0.00175  -0.00587  -0.00462  -0.01073 0.44675
D2    -0.96741  -0.00216 0.00028  -0.02477  -0.02387  -0.99128
D3    -2.24465  -0.00231 0.01064  -0.05384  -0.04271  -2.28736
D4    -0.44494 0.00149 0.00348 0.00131 0.00494  -0.44000
D5       1.67432  -0.00389 0.00756  -0.05885  -0.05134 1.62298
D6       0.64442  -0.00137 0.00793  -0.03592  -0.02801 0.61641
D7    -0.96767  -0.00216 0.00032  -0.02485  -0.02391  -0.99158
D8    -2.24468  -0.00232 0.01067  -0.05397  -0.04282  -2.28749
D9       0.45758  -0.00176  -0.00585  -0.00469  -0.01079 0.44679
D10       1.67423  -0.00389 0.00755  -0.05885  -0.05135 1.62288
D11       0.64389  -0.00138 0.00796  -0.03618  -0.02824 0.61565
D12    -0.44495 0.00149 0.00347 0.00131 0.00493  -0.44002
D13    -0.44494 0.00149 0.00348 0.00131 0.00494  -0.44000
D14       0.64442  -0.00137 0.00793  -0.03592  -0.02801 0.61641
D15       1.67432  -0.00389 0.00756  -0.05885  -0.05134 1.62298
D16       0.45748  -0.00175  -0.00587  -0.00462  -0.01073 0.44675
D17    -2.24465  -0.00231 0.01064  -0.05384  -0.04271  -2.28736
D18    -0.96741  -0.00216 0.00028  -0.02477  -0.02387  -0.99128
D19       0.64389  -0.00138 0.00796  -0.03618  -0.02824 0.61565
D20       1.67423  -0.00389 0.00755  -0.05885  -0.05135 1.62288
D21    -0.44495 0.00149 0.00347 0.00131 0.00493  -0.44002
D22    -2.24468  -0.00232 0.01067  -0.05397  -0.04282  -2.28749
D23    -0.96767  -0.00216 0.00032  -0.02485  -0.02391  -0.99158
D24       0.45758  -0.00176  -0.00585  -0.00469  -0.01079 0.44679
D25       2.20246 0.00431  -0.00618 0.06400 0.05722 2.25968
D26    -0.45414 0.00134 0.00241 0.00487 0.00728  -0.44687
D27       0.94152 0.00308 0.00037 0.03264 0.03255 0.97407
D28    -1.64788 0.00321  -0.00151 0.04996 0.04924  -1.59864
D29    -0.62908 0.00095  -0.00533 0.02997 0.02477  -0.60431
D30       0.44757  -0.00179  -0.00631  -0.00239  -0.00895 0.43863
D31       0.44757  -0.00179  -0.00631  -0.00239  -0.00895 0.43863
D32    -0.62908 0.00095  -0.00533 0.02997 0.02477  -0.60431
D33    -1.64788 0.00321  -0.00151 0.04996 0.04924  -1.59864
D34       0.94152 0.00308 0.00037 0.03264 0.03255 0.97407
D35    -0.45414 0.00134 0.00241 0.00487 0.00728  -0.44687
D36       2.20246 0.00431  -0.00618 0.06400 0.05722 2.25968
D37       0.44749  -0.00179  -0.00633  -0.00235  -0.00892 0.43857
D38    -1.64807 0.00320  -0.00151 0.04989 0.04916  -1.59890
D39    -0.62923 0.00095  -0.00533 0.02995 0.02474  -0.60448
D40    -0.45413 0.00133 0.00243 0.00484 0.00727  -0.44686
D41       0.94140 0.00309 0.00038 0.03266 0.03258 0.97398
D42       2.20225 0.00432  -0.00617 0.06405 0.05727 2.25952
D43       2.20225 0.00432  -0.00617 0.06405 0.05727 2.25952
D44       0.94140 0.00309 0.00038 0.03266 0.03258 0.97398
D45    -0.45413 0.00133 0.00243 0.00484 0.00727  -0.44686
D46    -0.62923 0.00095  -0.00533 0.02995 0.02474  -0.60448
D47    -1.64807 0.00320  -0.00151 0.04989 0.04916  -1.59890
D48       0.44749  -0.00179  -0.00633  -0.00235  -0.00892 0.43857
      Item             Value    Threshold  Converged?
Maximum Force          0.010200    0.000450    NO
RMS    Force          0.003966    0.000300    NO
Maximum Displacement    0.111253    0.001800    NO
RMS    Displacement    0.038277    0.001200    NO
Predicted change in Energy=-5.205425D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.958649 0.312858 10.570092
   2       40          0       6.979351 3.333142 10.570092
   3       40          0       5.469000 1.823000 8.388370
   4       40          0       5.469000 1.823000 12.751794
   5       8          0       5.898147 3.741950 12.239633
   6       8          0       7.163087 1.674102 11.677954
   7       8          0       3.774913 1.971898 11.677954
   8       8          0       5.039853 -0.095950 12.239633
   9       8          0       5.617929 0.129052 9.462352
   10       8          0       7.388058 2.252235 8.900388
   11       8          0       3.549942 1.393765 8.900388
   12       8          0       5.320071 3.516948 9.462352
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.271622 0.000000
   3  Zr 3.053130 3.053130 0.000000
   4  Zr 3.053115 3.053115 4.363425 0.000000
   5  O 4.278749 2.030639 4.324207 2.031957 0.000000
   6  O 3.653596 2.003379 3.703169 2.011277 2.488283
   7  O 2.003379 3.653596 3.703169 2.011277 2.820761
   8  O 2.030639 4.278749 4.324207 2.031957 3.932703
   9  O 2.003518 3.653320 2.011237 3.702982 4.565616
10  O 4.279012 2.030594 2.032041 4.324391 3.948372
11  O 2.030594 4.279012 2.032041 4.324391 4.709416
12  O 3.653320 2.003518 2.011237 3.702982 2.845714
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.401236 0.000000
   8  O 2.820761 2.488283 0.000000
   9  O 3.111846 3.420772 2.845714 0.000000
10  O 2.846001 4.565992 4.709416 2.820827 0.000000
11  O 4.565992 2.846001 3.948372 2.488348 3.932952
12  O 3.420772 3.111846 4.565616 3.400964 2.488348
               11       12
11  O 0.000000
12  O 2.820827 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.135811 -0.000007
   2       40          0       0.000000 -2.135811 -0.000007
   3       40          0       0.000000 0.000000 2.181716
   4       40          0       0.000000 0.000000 -2.181709
   5       8          0    -1.053565 -1.660283 -1.669547
   6       8          0       1.303111 -1.092704 -1.107868
   7       8          0    -1.303111 1.092704 -1.107868
   8       8          0       1.053565 1.660283 -1.669547
   9       8          0       1.303186 1.092403 1.107734
   10       8          0       1.053349 -1.660567 1.669698
   11       8          0    -1.053349 1.660567 1.669698
   12       8          0    -1.303186 -1.092403 1.107734
---------------------------------------------------------------------
Rotational constants (GHZ):    0.4034488    0.3910429    0.2312176
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1032.6290914652 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1543 LenP2D= 5946.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A)
               (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B)
               (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A)
               (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B)
               (A) (A) (B) (B) (B) (A) (B) (A)
   Virtual (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A)
               (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B)
               (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A)
               (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B)
               (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B)
               (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A)
               (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A)
               (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B)
               (B) (A) (B) (B) (A) (A) (B) (A)

作者
Author: jhlwc545454 时间: 2015-12-27 23:06
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  40.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number  40.
SCF Done:  E(RB3LYP) =  -785.625515042    A.U. after 16 cycles
         Convg  = 0.8931D-08          -V/T =  2.2081
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1543 LenP2D= 5946.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40       -0.003723721 -0.003745859 -0.000015962
   2    40          0.003723721 0.003745859 -0.000015962
   3    40          0.000000000 0.000000000 0.000221438
   4    40          0.000000000 0.000000000 -0.000202601
   5       8          0.001481857 0.001479334 0.004237659
   6       8       -0.009553137 0.002368126 -0.002559487
   7       8          0.009553137 -0.002368126 -0.002559487
   8       8       -0.001481857 -0.001479334 0.004237659
   9       8       -0.002392365 0.009575519 0.002558952
   10       8          0.001467038 0.001480533 -0.004230580
   11       8       -0.001467038 -0.001480533 -0.004230580
   12       8          0.002392365 -0.009575519 0.002558952
-------------------------------------------------------------------
Cartesian Forces:  Max    0.009575519 RMS    0.003943423

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.005117537 RMS    0.002216561
Search for a local minimum.
Step number 8 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 7 8
DE= -6.50D-03 DEPred=-5.21D-03 R= 1.25D+00
SS=  1.41D+00  RLast= 3.09D-01 DXNew= 2.4000D+00 9.2725D-01
Trust test= 1.25D+00 RLast= 3.09D-01 DXMaxT set to 1.43D+00
ITU=  1  1  0  1  0  0  1  0
Use linear search instead of GDIIS.
   Eigenvalues --- 0.00582 0.02299 0.02301 0.02323 0.02639
   Eigenvalues --- 0.02813 0.04491 0.04683 0.06708 0.06771
   Eigenvalues --- 0.07089 0.07782 0.08500 0.08648 0.09101
   Eigenvalues --- 0.09515 0.11132 0.12404 0.13798 0.13811
   Eigenvalues --- 0.13907 0.14209 0.14305 0.14534 0.14672
   Eigenvalues --- 0.15239 0.16657 0.16829 0.22072 0.34747
RFO step:  Lambda=-8.59018909D-03 EMin= 5.82366671D-03
Quartic linear search produced a step of  0.59739.
Iteration  1 RMS(Cart)=  0.06993747 RMS(Int)=  0.00389524
Iteration  2 RMS(Cart)=  0.00309642 RMS(Int)=  0.00136040
Iteration  3 RMS(Cart)=  0.00000571 RMS(Int)=  0.00136040
Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00136040
ClnCor:  largest displacement from symmetrization is 2.13D-12 for atom    7.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       3.78584  -0.00176 0.01232  -0.00224 0.01016 3.79600
R2       3.83735 0.00257 0.02403 0.01831 0.04242 3.87977
R3       3.78610  -0.00178 0.01236  -0.00241 0.01003 3.79613
R4       3.83727 0.00256 0.02418 0.01820 0.04246 3.87973
R5       3.83735 0.00257 0.02403 0.01831 0.04242 3.87977
R6       3.78584  -0.00176 0.01232  -0.00224 0.01016 3.79600
R7       3.83727 0.00256 0.02418 0.01820 0.04246 3.87973
R8       3.78610  -0.00178 0.01236  -0.00241 0.01003 3.79613
R9       3.80069  -0.00367 0.03205  -0.04818  -0.01657 3.78412
R10       3.84000 0.00110 0.00851 0.01174 0.02052 3.86052
R11       3.84000 0.00110 0.00851 0.01174 0.02052 3.86052
R12       3.80069  -0.00367 0.03205  -0.04818  -0.01657 3.78412
R13       3.83984 0.00111 0.00860 0.01194 0.02081 3.86065
R14       3.80076  -0.00365 0.03186  -0.04798  -0.01656 3.78420
R15       3.80076  -0.00365 0.03186  -0.04798  -0.01656 3.78420
R16       3.83984 0.00111 0.00860 0.01194 0.02081 3.86065
A1       1.32935  -0.00193 0.00869  -0.00529 0.00521 1.33456
A2       2.04618  -0.00512  -0.03303  -0.09859  -0.13285 1.91333
A3       1.56623 0.00107  -0.00697 0.00790 0.00214 1.56838
A4       1.56594 0.00108  -0.00699 0.00795 0.00219 1.56813
A5       2.66899 0.00044 0.01676 0.04440 0.05905 2.72804
A6       1.32935  -0.00193 0.00866  -0.00532 0.00516 1.33451
A7       1.32935  -0.00193 0.00869  -0.00529 0.00521 1.33456
A8       2.66899 0.00044 0.01676 0.04440 0.05905 2.72804
A9       1.56594 0.00108  -0.00699 0.00795 0.00219 1.56813
A10       1.56623 0.00107  -0.00697 0.00790 0.00214 1.56838
A11       2.04618  -0.00512  -0.03303  -0.09859  -0.13285 1.91333
A12       1.32935  -0.00193 0.00866  -0.00532 0.00516 1.33451
A13       1.54422 0.00121  -0.00029 0.00980 0.01169 1.55591
A14       1.32582  -0.00124 0.00792 0.00533 0.01515 1.34097
A15       2.01497  -0.00408  -0.03203  -0.07548  -0.11021 1.90476
A16       2.63216 0.00170 0.02892 0.06007 0.08770 2.71986
A17       1.32582  -0.00124 0.00792 0.00533 0.01515 1.34097
A18       1.54422 0.00121  -0.00029 0.00980 0.01169 1.55591
A19       1.32580  -0.00123 0.00792 0.00533 0.01516 1.34096
A20       1.54420 0.00121  -0.00026 0.00982 0.01173 1.55593
A21       2.63199 0.00170 0.02897 0.06011 0.08779 2.71978
A22       2.01516  -0.00407  -0.03196  -0.07542  -0.11009 1.90507
A23       1.54420 0.00121  -0.00026 0.00982 0.01173 1.55593
A24       1.32580  -0.00123 0.00792 0.00533 0.01516 1.34096
A25       1.70072 0.00053  -0.00428  -0.00844  -0.01443 1.68629
A26       1.72814 0.00333  -0.00817 0.01608 0.00627 1.73441
A27       1.72814 0.00333  -0.00817 0.01608 0.00627 1.73441
A28       1.70072 0.00053  -0.00428  -0.00844  -0.01443 1.68629
A29       1.72809 0.00334  -0.00817 0.01614 0.00633 1.73442
A30       1.70071 0.00053  -0.00423  -0.00840  -0.01435 1.68636
A31       1.70071 0.00053  -0.00423  -0.00840  -0.01435 1.68636
A32       1.72809 0.00334  -0.00817 0.01614 0.00633 1.73442
D1       0.44675  -0.00033  -0.00641  -0.00462  -0.01177 0.43498
D2    -0.99128  -0.00215  -0.01426  -0.04226  -0.05567  -1.04695
D3    -2.28736  -0.00130  -0.02552  -0.05523  -0.07833  -2.36569
D4    -0.44000 0.00113 0.00295 0.01367 0.01726  -0.42274
D5       1.62298  -0.00422  -0.03067  -0.09028  -0.12150 1.50148
D6       0.61641  -0.00129  -0.01673  -0.04007  -0.05641 0.56001
D7    -0.99158  -0.00214  -0.01428  -0.04224  -0.05568  -1.04726
D8    -2.28749  -0.00130  -0.02558  -0.05531  -0.07847  -2.36596
D9       0.44679  -0.00033  -0.00644  -0.00470  -0.01188 0.43491
D10       1.62288  -0.00422  -0.03068  -0.09018  -0.12140 1.50147
D11       0.61565  -0.00129  -0.01687  -0.04001  -0.05649 0.55916
D12    -0.44002 0.00114 0.00294 0.01375 0.01733  -0.42269
D13    -0.44000 0.00113 0.00295 0.01367 0.01726  -0.42274
D14       0.61641  -0.00129  -0.01673  -0.04007  -0.05641 0.56001
D15       1.62298  -0.00422  -0.03067  -0.09028  -0.12150 1.50148
D16       0.44675  -0.00033  -0.00641  -0.00462  -0.01177 0.43498
D17    -2.28736  -0.00130  -0.02552  -0.05523  -0.07833  -2.36569
D18    -0.99128  -0.00215  -0.01426  -0.04226  -0.05567  -1.04695
D19       0.61565  -0.00129  -0.01687  -0.04001  -0.05649 0.55916
D20       1.62288  -0.00422  -0.03068  -0.09018  -0.12140 1.50147
D21    -0.44002 0.00114 0.00294 0.01375 0.01733  -0.42269
D22    -2.28749  -0.00130  -0.02558  -0.05531  -0.07847  -2.36596
D23    -0.99158  -0.00214  -0.01428  -0.04224  -0.05568  -1.04726
D24       0.44679  -0.00033  -0.00644  -0.00470  -0.01188 0.43491
D25       2.25968 0.00221 0.03418 0.06726 0.09901 2.35869
D26    -0.44687 0.00023 0.00435 0.00516 0.01036  -0.43651
D27       0.97407 0.00231 0.01945 0.04373 0.06271 1.03678
D28    -1.59864 0.00344 0.02941 0.07310 0.10418  -1.49446
D29    -0.60431 0.00107 0.01480 0.03501 0.04989  -0.55442
D30       0.43863  -0.00098  -0.00534  -0.00929  -0.01520 0.42342
D31       0.43863  -0.00098  -0.00534  -0.00929  -0.01520 0.42342
D32    -0.60431 0.00107 0.01480 0.03501 0.04989  -0.55442
D33    -1.59864 0.00344 0.02941 0.07310 0.10418  -1.49446
D34       0.97407 0.00231 0.01945 0.04373 0.06271 1.03678
D35    -0.44687 0.00023 0.00435 0.00516 0.01036  -0.43651
D36       2.25968 0.00221 0.03418 0.06726 0.09901 2.35869
D37       0.43857  -0.00097  -0.00533  -0.00921  -0.01511 0.42346
D38    -1.59890 0.00344 0.02937 0.07312 0.10416  -1.49475
D39    -0.60448 0.00107 0.01478 0.03507 0.04993  -0.55456
D40    -0.44686 0.00023 0.00434 0.00509 0.01029  -0.43657
D41       0.97398 0.00231 0.01946 0.04368 0.06267 1.03665
D42       2.25952 0.00221 0.03421 0.06722 0.09901 2.35853
D43       2.25952 0.00221 0.03421 0.06722 0.09901 2.35853
D44       0.97398 0.00231 0.01946 0.04368 0.06267 1.03665
D45    -0.44686 0.00023 0.00434 0.00509 0.01029  -0.43657
D46    -0.60448 0.00107 0.01478 0.03507 0.04993  -0.55456
D47    -1.59890 0.00344 0.02937 0.07312 0.10416  -1.49475
D48       0.43857  -0.00097  -0.00533  -0.00921  -0.01511 0.42346
      Item             Value    Threshold  Converged?
Maximum Force          0.005118    0.000450    NO
RMS    Force          0.002217    0.000300    NO
Maximum Displacement    0.181472    0.001800    NO
RMS    Displacement    0.070007    0.001200    NO
Predicted change in Energy=-5.587779D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.946501 0.300676 10.570081
   2       40          0       6.991499 3.345324 10.570081
   3       40          0       5.469000 1.823000 8.397457
   4       40          0       5.469000 1.823000 12.742656
   5       8          0       5.988866 3.751869 12.314964
   6       8          0       7.087215 1.612687 11.581961
   7       8          0       3.850785 2.033313 11.581961
   8       8          0       4.949134 -0.105869 12.314964
   9       8          0       5.679328 0.205009 9.558382
   10       8          0       7.397811 2.342895 8.825055
   11       8          0       3.540189 1.303105 8.825055
   12       8          0       5.258672 3.440991 9.558382
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.306030 0.000000
   3  Zr 3.058720 3.058720 0.000000
   4  Zr 3.058685 3.058685 4.345199 0.000000
   5  O 4.373398 2.053087 4.397460 2.042968 0.000000
   6  O 3.550966 2.008754 3.578256 2.002515 2.513914
   7  O 2.008754 3.550966 3.578256 2.002515 2.839388
   8  O 2.053087 4.373398 4.397460 2.042968 3.995396
   9  O 2.008825 3.550621 2.002469 3.577951 4.502752
10  O 4.373479 2.053064 2.042901 4.397522 4.018681
11  O 2.053064 4.373479 2.042901 4.397522 4.916496
12  O 3.550621 2.008825 2.002469 3.577951 2.868549
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.263650 0.000000
   8  O 2.839388 2.513914 0.000000
   9  O 2.838763 3.283464 2.868549 0.000000
10  O 2.868833 4.503085 4.916496 2.839281 0.000000
11  O 4.503085 2.868833 4.018681 2.513861 3.995299
12  O 3.283464 2.838763 4.502752 3.263209 2.513861
               11       12
11  O 0.000000
12  O 2.839281 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.153015 -0.000006
   2       40          0       0.000000 -2.153015 -0.000006
   3       40          0       0.000000 0.000000 2.172618
   4       40          0       0.000000 0.000000 -2.172581
   5       8          0    -0.996415 -1.731460 -1.744889
   6       8          0       1.292908 -0.995612 -1.011886
   7       8          0    -1.292908 0.995612 -1.011886
   8       8          0       0.996415 1.731460 -1.744889
   9       8          0       1.292874 0.995294 1.011693
   10       8          0       0.996155 -1.731554 1.745020
   11       8          0    -0.996155 1.731554 1.745020
   12       8          0    -1.292874 -0.995294 1.011693
---------------------------------------------------------------------
Rotational constants (GHZ):    0.4013597    0.3949852    0.2299526
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1034.3907816899 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5954.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A)
               (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B)
               (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A)
               (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A)
               (B) (A) (B) (B) (B) (A) (B) (A)
   Virtual (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A)
               (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B)
               (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A)
               (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B)
               (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B)
               (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A)
               (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
               (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B)
               (B) (A) (B) (B) (A) (A) (B) (A)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  40.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number  40.
SCF Done:  E(RB3LYP) =  -785.633740812    A.U. after 12 cycles
         Convg  = 0.7037D-08          -V/T =  2.2085
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5954.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.005962167 0.005941528 -0.000006349
   2    40       -0.005962167 -0.005941528 -0.000006349
   3    40          0.000000000 0.000000000 0.003249694
   4    40          0.000000000 0.000000000 -0.003254387
   5       8          0.005829473 -0.002093218 -0.001336948
   6       8       -0.008382925 0.009558262 -0.003299898
   7       8          0.008382925 -0.009558262 -0.003299898
   8       8       -0.005829473 0.002093218 -0.001336948
   9       8       -0.009568373 0.008375721 0.003302369
   10       8       -0.002054034 0.005832255 0.001343172
   11       8          0.002054034 -0.005832255 0.001343172
   12       8          0.009568373 -0.008375721 0.003302369
-------------------------------------------------------------------
Cartesian Forces:  Max    0.009568373 RMS    0.005305921

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.007713415 RMS    0.002682093
Search for a local minimum.
Step number 9 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 8 9
DE= -8.23D-03 DEPred=-5.59D-03 R= 1.47D+00
SS=  1.41D+00  RLast= 5.61D-01 DXNew= 2.4000D+00 1.6839D+00
Trust test= 1.47D+00 RLast= 5.61D-01 DXMaxT set to 1.68D+00
ITU=  1  1  1  0  1  0  0  1  0
Use linear search instead of GDIIS.
   Eigenvalues --- 0.00543 0.00687 0.01775 0.01862 0.02053
   Eigenvalues --- 0.02190 0.04395 0.04683 0.06764 0.06868
   Eigenvalues --- 0.07063 0.07891 0.08707 0.08829 0.09185
   Eigenvalues --- 0.10769 0.11237 0.12663 0.13874 0.13929
   Eigenvalues --- 0.13936 0.14493 0.14504 0.14704 0.15193
   Eigenvalues --- 0.16412 0.17212 0.17339 0.20643 0.41923
RFO step:  Lambda=-6.17785717D-03 EMin= 5.43116795D-03
Quartic linear search produced a step of  0.95659.
Iteration  1 RMS(Cart)=  0.11156489 RMS(Int)=  0.00981415
Iteration  2 RMS(Cart)=  0.00758195 RMS(Int)=  0.00399571
Iteration  3 RMS(Cart)=  0.00003261 RMS(Int)=  0.00399563
Iteration  4 RMS(Cart)=  0.00000006 RMS(Int)=  0.00399563
ClnCor:  largest displacement from symmetrization is 3.56D-10 for atom    8.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       3.79600  -0.00771 0.00972  -0.03638  -0.02686 3.76913
R2       3.87977  -0.00419 0.04058  -0.03846 0.00284 3.88262
R3       3.79613  -0.00771 0.00959  -0.03638  -0.02698 3.76914
R4       3.87973  -0.00419 0.04062  -0.03813 0.00321 3.88293
R5       3.87977  -0.00419 0.04058  -0.03846 0.00284 3.88262
R6       3.79600  -0.00771 0.00972  -0.03638  -0.02686 3.76913
R7       3.87973  -0.00419 0.04062  -0.03813 0.00321 3.88293
R8       3.79613  -0.00771 0.00959  -0.03638  -0.02698 3.76914
R9       3.78412  -0.00450  -0.01585 0.00231  -0.01513 3.76898
R10       3.86052  -0.00082 0.01963 0.01872 0.03937 3.89990
R11       3.86052  -0.00082 0.01963 0.01872 0.03937 3.89990
R12       3.78412  -0.00450  -0.01585 0.00231  -0.01513 3.76898
R13       3.86065  -0.00085 0.01990 0.01845 0.03936 3.90001
R14       3.78420  -0.00451  -0.01584 0.00184  -0.01560 3.76861
R15       3.78420  -0.00451  -0.01584 0.00184  -0.01560 3.76861
R16       3.86065  -0.00085 0.01990 0.01845 0.03936 3.90001
A1       1.33456  -0.00122 0.00498 0.00357 0.01394 1.34850
A2       1.91333  -0.00322  -0.12708  -0.07332  -0.20386 1.70947
A3       1.56838 0.00136 0.00205 0.00774 0.01268 1.58105
A4       1.56813 0.00136 0.00209 0.00777 0.01277 1.58090
A5       2.72804 0.00127 0.05649 0.04175 0.09175 2.81979
A6       1.33451  -0.00122 0.00493 0.00361 0.01392 1.34843
A7       1.33456  -0.00122 0.00498 0.00357 0.01394 1.34850
A8       2.72804 0.00127 0.05649 0.04175 0.09175 2.81979
A9       1.56813 0.00136 0.00209 0.00777 0.01277 1.58090
A10       1.56838 0.00136 0.00205 0.00774 0.01268 1.58105
A11       1.91333  -0.00322  -0.12708  -0.07332  -0.20386 1.70947
A12       1.33451  -0.00122 0.00493 0.00361 0.01392 1.34843
A13       1.55591 0.00238 0.01118 0.02596 0.04153 1.59744
A14       1.34097  -0.00258 0.01449  -0.01619 0.00387 1.34484
A15       1.90476  -0.00338  -0.10543  -0.06832  -0.18010 1.72466
A16       2.71986 0.00079 0.08389 0.03854 0.11719 2.83704
A17       1.34097  -0.00258 0.01449  -0.01619 0.00387 1.34484
A18       1.55591 0.00238 0.01118 0.02596 0.04153 1.59744
A19       1.34096  -0.00258 0.01450  -0.01615 0.00393 1.34489
A20       1.55593 0.00238 0.01122 0.02595 0.04156 1.59748
A21       2.71978 0.00079 0.08398 0.03860 0.11734 2.83711
A22       1.90507  -0.00338  -0.10531  -0.06834  -0.18001 1.72506
A23       1.55593 0.00238 0.01122 0.02595 0.04156 1.59748
A24       1.34096  -0.00258 0.01450  -0.01615 0.00393 1.34489
A25       1.68629 0.00072  -0.01381 0.00384  -0.01514 1.67115
A26       1.73441 0.00302 0.00600 0.00866 0.01010 1.74450
A27       1.73441 0.00302 0.00600 0.00866 0.01010 1.74450
A28       1.68629 0.00072  -0.01381 0.00384  -0.01514 1.67115
A29       1.73442 0.00302 0.00605 0.00864 0.01014 1.74456
A30       1.68636 0.00071  -0.01372 0.00379  -0.01510 1.67126
A31       1.68636 0.00071  -0.01372 0.00379  -0.01510 1.67126
A32       1.73442 0.00302 0.00605 0.00864 0.01014 1.74456
D1       0.43498 0.00059  -0.01126 0.00337  -0.01016 0.42482
D2    -1.04695  -0.00132  -0.05325  -0.02655  -0.07794  -1.12489
D3    -2.36569  -0.00083  -0.07493  -0.04017  -0.10689  -2.47258
D4    -0.42274 0.00005 0.01651  -0.00089 0.01748  -0.40526
D5       1.50148  -0.00351  -0.11622  -0.07893  -0.19604 1.30543
D6       0.56001  -0.00160  -0.05396  -0.04225  -0.09515 0.46485
D7    -1.04726  -0.00132  -0.05327  -0.02646  -0.07787  -1.12513
D8    -2.36596  -0.00082  -0.07506  -0.04006  -0.10691  -2.47287
D9       0.43491 0.00059  -0.01136 0.00344  -0.01019 0.42472
D10       1.50147  -0.00352  -0.11613  -0.07901  -0.19604 1.30543
D11       0.55916  -0.00159  -0.05403  -0.04223  -0.09522 0.46395
D12    -0.42269 0.00005 0.01658  -0.00098 0.01746  -0.40523
D13    -0.42274 0.00005 0.01651  -0.00089 0.01748  -0.40526
D14       0.56001  -0.00160  -0.05396  -0.04225  -0.09515 0.46485
D15       1.50148  -0.00351  -0.11622  -0.07893  -0.19604 1.30543
D16       0.43498 0.00059  -0.01126 0.00337  -0.01016 0.42482
D17    -2.36569  -0.00083  -0.07493  -0.04017  -0.10689  -2.47258
D18    -1.04695  -0.00132  -0.05325  -0.02655  -0.07794  -1.12489
D19       0.55916  -0.00159  -0.05403  -0.04223  -0.09522 0.46395
D20       1.50147  -0.00352  -0.11613  -0.07901  -0.19604 1.30543
D21    -0.42269 0.00005 0.01658  -0.00098 0.01746  -0.40523
D22    -2.36596  -0.00082  -0.07506  -0.04006  -0.10691  -2.47287
D23    -1.04726  -0.00132  -0.05327  -0.02646  -0.07787  -1.12513
D24       0.43491 0.00059  -0.01136 0.00344  -0.01019 0.42472
D25       2.35869 0.00069 0.09472 0.04119 0.12724 2.48593
D26    -0.43651  -0.00034 0.00991 0.00122 0.01338  -0.42313
D27       1.03678 0.00222 0.05999 0.04194 0.10290 1.13968
D28    -1.49446 0.00354 0.09966 0.07395 0.17750  -1.31696
D29    -0.55442 0.00125 0.04773 0.03476 0.08395  -0.47047
D30       0.42342  -0.00029  -0.01454  -0.00151  -0.01783 0.40560
D31       0.42342  -0.00029  -0.01454  -0.00151  -0.01783 0.40560
D32    -0.55442 0.00125 0.04773 0.03476 0.08395  -0.47047
D33    -1.49446 0.00354 0.09966 0.07395 0.17750  -1.31696
D34       1.03678 0.00222 0.05999 0.04194 0.10290 1.13968
D35    -0.43651  -0.00034 0.00991 0.00122 0.01338  -0.42313
D36       2.35869 0.00069 0.09472 0.04119 0.12724 2.48593
D37       0.42346  -0.00029  -0.01445  -0.00156  -0.01779 0.40567
D38    -1.49475 0.00354 0.09964 0.07393 0.17746  -1.31729
D39    -0.55456 0.00125 0.04776 0.03474 0.08397  -0.47059
D40    -0.43657  -0.00033 0.00984 0.00131 0.01340  -0.42317
D41       1.03665 0.00222 0.05995 0.04203 0.10295 1.13959
D42       2.35853 0.00069 0.09471 0.04133 0.12737 2.48590
D43       2.35853 0.00069 0.09471 0.04133 0.12737 2.48590
D44       1.03665 0.00222 0.05995 0.04203 0.10295 1.13959
D45    -0.43657  -0.00033 0.00984 0.00131 0.01340  -0.42317
D46    -0.55456 0.00125 0.04776 0.03474 0.08397  -0.47059
D47    -1.49475 0.00354 0.09964 0.07393 0.17746  -1.31729
D48       0.42346  -0.00029  -0.01445  -0.00156  -0.01779 0.40567
      Item             Value    Threshold  Converged?
Maximum Force          0.007713    0.000450    NO
RMS    Force          0.002682    0.000300    NO
Maximum Displacement    0.321595    0.001800    NO
RMS    Displacement    0.111533    0.001200    NO
Predicted change in Energy=-9.250802D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.931353 0.285440 10.570141
   2       40          0       7.006647 3.360560 10.570141
   3       40          0       5.469000 1.823000 8.424636
   4       40          0       5.469000 1.823000 12.715310
   5       8          0       6.159047 3.742672 12.402329
   6       8          0       6.959867 1.555809 11.418006
   7       8          0       3.978133 2.090191 11.418006
   8       8          0       4.778953 -0.096672 12.402329
   9       8          0       5.736155 0.332235 9.722372
   10       8          0       7.388588 2.513067 8.737679
   11       8          0       3.549412 1.132933 8.737679
   12       8          0       5.201845 3.313765 9.722372
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.348999 0.000000
   3  Zr 3.054773 3.054773 0.000000
   4  Zr 3.054537 3.054537 4.290674 0.000000
   5  O 4.502443 2.054593 4.470274 2.063799 0.000000
   6  O 3.391845 1.994539 3.354748 1.994260 2.528354
   7  O 1.994539 3.391845 3.354748 1.994260 2.907916
   8  O 2.054593 4.502443 4.470274 2.063799 4.079857
   9  O 1.994545 3.391697 1.994460 3.354314 4.357991
10  O 4.502523 2.054761 2.063736 4.470186 4.056275
11  O 2.054761 4.502523 2.063736 4.470186 5.201019
12  O 3.391697 1.994545 1.994460 3.354314 2.877910
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.029242 0.000000
   8  O 2.907916 2.528354 0.000000
   9  O 2.422763 3.009355 2.877910 0.000000
10  O 2.878245 4.358232 5.201019 2.907952 0.000000
11  O 4.358232 2.878245 4.056275 2.528356 4.079711
12  O 3.009355 2.422763 4.357991 3.029027 2.528356
               11       12
11  O 0.000000
12  O 2.907952 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.174500 -0.000073
   2       40          0       0.000000 -2.174500 -0.000073
   3       40          0       0.000000 0.000000 2.145432
   4       40          0       0.000000 0.000000 -2.145242
   5       8          0    -0.869529 -1.845326 -1.832261
   6       8          0       1.243110 -0.865306 -0.847937
   7       8          0    -1.243110 0.865306 -0.847937
   8       8          0       0.869529 1.845326 -1.832261
   9       8          0       1.243061 0.865187 0.847696
   10       8          0       0.869350 -1.845329 1.832390
   11       8          0    -0.869350 1.845329 1.832390
   12       8          0    -1.243061 -0.865187 0.847696
---------------------------------------------------------------------
Rotational constants (GHZ):    0.4090192    0.4000755    0.2292657
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1044.7428520246 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5966.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A)
               (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B)
               (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B)
               (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A)
               (B) (B) (A) (B) (B) (A) (B) (A)
   Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B)
               (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B)
               (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A)
               (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B)
               (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A)
               (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A)
               (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A)
               (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B)
               (B) (B) (B) (A) (A) (A) (B) (A)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  40.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number  40.
SCF Done:  E(RB3LYP) =  -785.635712615    A.U. after 14 cycles
         Convg  = 0.4507D-08          -V/T =  2.2084
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5966.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.007567153 0.007554947 -0.000038766
   2    40       -0.007567153 -0.007554947 -0.000038766
   3    40          0.000000000 0.000000000 0.012275971
   4    40          0.000000000 0.000000000 -0.012146484
   5       8          0.001133803 -0.004907904 -0.000283164
   6       8          0.000347166 0.012724025 0.011017491
   7       8       -0.000347166 -0.012724025 0.011017491
   8       8       -0.001133803 0.004907904 -0.000283164
   9       8       -0.012740653 -0.000312885 -0.011060410
   10       8       -0.004909741 0.001131219 0.000300106
   11       8          0.004909741 -0.001131219 0.000300106
   12       8          0.012740653 0.000312885 -0.011060410
-------------------------------------------------------------------
Cartesian Forces:  Max    0.012740653 RMS    0.007002176

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.007580051 RMS    0.003759820
Search for a local minimum.
Step number  10 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 9 10
DE= -1.97D-03 DEPred=-9.25D-03 R= 2.13D-01
Trust test= 2.13D-01 RLast= 8.59D-01 DXMaxT set to 1.68D+00
ITU=  0  1  1  1  0  1  0  0  1  0
Use linear search instead of GDIIS.
   Eigenvalues --- 0.00475 0.01064 0.01197 0.01209 0.01488
   Eigenvalues --- 0.03373 0.04333 0.04639 0.06601 0.06761
   Eigenvalues --- 0.07017 0.08048 0.08951 0.09125 0.09249
   Eigenvalues --- 0.10464 0.11944 0.13299 0.13919 0.13937
   Eigenvalues --- 0.14106 0.14715 0.14805 0.14860 0.14872
   Eigenvalues --- 0.18253 0.18318 0.18338 0.19190 0.37188
RFO step:  Lambda=-3.71829076D-03 EMin= 4.74647326D-03
Quartic linear search produced a step of -0.37435.
Iteration  1 RMS(Cart)=  0.04231339 RMS(Int)=  0.00168246
Iteration  2 RMS(Cart)=  0.00134995 RMS(Int)=  0.00081309
Iteration  3 RMS(Cart)=  0.00000098 RMS(Int)=  0.00081309
ClnCor:  largest displacement from symmetrization is 5.26D-12 for atom    2.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       3.76913  -0.00635 0.01006  -0.03375  -0.02360 3.74553
R2       3.88262 0.00118  -0.00106 0.01449 0.01323 3.89585
R3       3.76914  -0.00636 0.01010  -0.03382  -0.02363 3.74552
R4       3.88293 0.00115  -0.00120 0.01440 0.01301 3.89595
R5       3.88262 0.00118  -0.00106 0.01449 0.01323 3.89585
R6       3.76913  -0.00635 0.01006  -0.03375  -0.02360 3.74553
R7       3.88293 0.00115  -0.00120 0.01440 0.01301 3.89595
R8       3.76914  -0.00636 0.01010  -0.03382  -0.02363 3.74552
R9       3.76898  -0.00758 0.00567  -0.03671  -0.03070 3.73828
R10       3.89990  -0.00103  -0.01474 0.01294  -0.00201 3.89788
R11       3.89990  -0.00103  -0.01474 0.01294  -0.00201 3.89788
R12       3.76898  -0.00758 0.00567  -0.03671  -0.03070 3.73828
R13       3.90001  -0.00101  -0.01474 0.01289  -0.00207 3.89794
R14       3.76861  -0.00752 0.00584  -0.03650  -0.03032 3.73828
R15       3.76861  -0.00752 0.00584  -0.03650  -0.03032 3.73828
R16       3.90001  -0.00101  -0.01474 0.01289  -0.00207 3.89794
A1       1.34850  -0.00494  -0.00522  -0.01844  -0.02473 1.32377
A2       1.70947 0.00520 0.07631  -0.01309 0.06339 1.77286
A3       1.58105 0.00370  -0.00475 0.01780 0.01253 1.59358
A4       1.58090 0.00369  -0.00478 0.01784 0.01254 1.59344
A5       2.81979  -0.00271  -0.03435 0.00220  -0.03092 2.78887
A6       1.34843  -0.00494  -0.00521  -0.01843  -0.02470 1.32373
A7       1.34850  -0.00494  -0.00522  -0.01844  -0.02473 1.32377
A8       2.81979  -0.00271  -0.03435 0.00220  -0.03092 2.78887
A9       1.58090 0.00369  -0.00478 0.01784 0.01254 1.59344
A10       1.58105 0.00370  -0.00475 0.01780 0.01253 1.59358
A11       1.70947 0.00520 0.07631  -0.01309 0.06339 1.77286
A12       1.34843  -0.00494  -0.00521  -0.01843  -0.02470 1.32373
A13       1.59744 0.00293  -0.01555 0.02077 0.00440 1.60184
A14       1.34484  -0.00422  -0.00145  -0.01751  -0.02009 1.32475
A15       1.72466 0.00497 0.06742  -0.00927 0.05856 1.78322
A16       2.83704  -0.00274  -0.04387 0.00741  -0.03543 2.80162
A17       1.34484  -0.00422  -0.00145  -0.01751  -0.02009 1.32475
A18       1.59744 0.00293  -0.01555 0.02077 0.00440 1.60184
A19       1.34489  -0.00423  -0.00147  -0.01752  -0.02013 1.32476
A20       1.59748 0.00292  -0.01556 0.02073 0.00436 1.60184
A21       2.83711  -0.00276  -0.04392 0.00735  -0.03554 2.80157
A22       1.72506 0.00495 0.06739  -0.00936 0.05845 1.78350
A23       1.59748 0.00292  -0.01556 0.02073 0.00436 1.60184
A24       1.34489  -0.00423  -0.00147  -0.01752  -0.02013 1.32476
A25       1.67115 0.00151 0.00567 0.00108 0.00763 1.67877
A26       1.74450 0.00606  -0.00378 0.03174 0.02912 1.77362
A27       1.74450 0.00606  -0.00378 0.03174 0.02912 1.77362
A28       1.67115 0.00151 0.00567 0.00108 0.00763 1.67877
A29       1.74456 0.00606  -0.00380 0.03175 0.02911 1.77368
A30       1.67126 0.00150 0.00565 0.00103 0.00755 1.67881
A31       1.67126 0.00150 0.00565 0.00103 0.00755 1.67881
A32       1.74456 0.00606  -0.00380 0.03175 0.02911 1.77368
D1       0.42482 0.00260 0.00380 0.00844 0.01279 0.43761
D2    -1.12489 0.00067 0.02918  -0.01037 0.01953  -1.10536
D3    -2.47258 0.00525 0.04002 0.00546 0.04399  -2.42859
D4    -0.40526  -0.00133  -0.00654  -0.00009  -0.00671  -0.41197
D5       1.30543 0.00327 0.07339  -0.01716 0.05610 1.36153
D6       0.46485 0.00166 0.03562  -0.00668 0.02902 0.49387
D7    -1.12513 0.00068 0.02915  -0.01029 0.01958  -1.10555
D8    -2.47287 0.00526 0.04002 0.00554 0.04407  -2.42880
D9       0.42472 0.00260 0.00381 0.00847 0.01283 0.43756
D10       1.30543 0.00327 0.07339  -0.01715 0.05610 1.36154
D11       0.46395 0.00166 0.03564  -0.00647 0.02925 0.49320
D12    -0.40523  -0.00133  -0.00654  -0.00009  -0.00670  -0.41193
D13    -0.40526  -0.00133  -0.00654  -0.00009  -0.00671  -0.41197
D14       0.46485 0.00166 0.03562  -0.00668 0.02902 0.49387
D15       1.30543 0.00327 0.07339  -0.01716 0.05610 1.36153
D16       0.42482 0.00260 0.00380 0.00844 0.01279 0.43761
D17    -2.47258 0.00525 0.04002 0.00546 0.04399  -2.42859
D18    -1.12489 0.00067 0.02918  -0.01037 0.01953  -1.10536
D19       0.46395 0.00166 0.03564  -0.00647 0.02925 0.49320
D20       1.30543 0.00327 0.07339  -0.01715 0.05610 1.36154
D21    -0.40523  -0.00133  -0.00654  -0.00009  -0.00670  -0.41193
D22    -2.47287 0.00526 0.04002 0.00554 0.04407  -2.42880
D23    -1.12513 0.00068 0.02915  -0.01029 0.01958  -1.10555
D24       0.42472 0.00260 0.00381 0.00847 0.01283 0.43756
D25       2.48593  -0.00541  -0.04763  -0.00206  -0.04801 2.43792
D26    -0.42313  -0.00278  -0.00501  -0.00855  -0.01408  -0.43721
D27       1.13968  -0.00155  -0.03852 0.01241  -0.02751 1.11217
D28    -1.31696  -0.00306  -0.06644 0.01447  -0.05242  -1.36939
D29    -0.47047  -0.00141  -0.03143 0.00561  -0.02651  -0.49698
D30       0.40560 0.00140 0.00667 0.00036 0.00707 0.41266
D31       0.40560 0.00140 0.00667 0.00036 0.00707 0.41266
D32    -0.47047  -0.00141  -0.03143 0.00561  -0.02651  -0.49698
D33    -1.31696  -0.00306  -0.06644 0.01447  -0.05242  -1.36939
D34       1.13968  -0.00155  -0.03852 0.01241  -0.02751 1.11217
D35    -0.42313  -0.00278  -0.00501  -0.00855  -0.01408  -0.43721
D36       2.48593  -0.00541  -0.04763  -0.00206  -0.04801 2.43792
D37       0.40567 0.00140 0.00666 0.00034 0.00704 0.41271
D38    -1.31729  -0.00305  -0.06643 0.01454  -0.05234  -1.36963
D39    -0.47059  -0.00141  -0.03143 0.00563  -0.02649  -0.49708
D40    -0.42317  -0.00277  -0.00502  -0.00853  -0.01407  -0.43724
D41       1.13959  -0.00155  -0.03854 0.01240  -0.02754 1.11206
D42       2.48590  -0.00543  -0.04768  -0.00208  -0.04808 2.43782
D43       2.48590  -0.00543  -0.04768  -0.00208  -0.04808 2.43782
D44       1.13959  -0.00155  -0.03854 0.01240  -0.02754 1.11206
D45    -0.42317  -0.00277  -0.00502  -0.00853  -0.01407  -0.43724
D46    -0.47059  -0.00141  -0.03143 0.00563  -0.02649  -0.49708
D47    -1.31729  -0.00305  -0.06643 0.01454  -0.05234  -1.36963
D48       0.40567 0.00140 0.00666 0.00034 0.00704 0.41271
      Item             Value    Threshold  Converged?
Maximum Force          0.007580    0.000450    NO
RMS    Force          0.003760    0.000300    NO
Maximum Displacement    0.135873    0.001800    NO
RMS    Displacement    0.042453    0.001200    NO
Predicted change in Energy=-5.396340D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.928412 0.282507 10.570097
   2       40          0       7.009588 3.363493 10.570097
   3       40          0       5.469000 1.823000 8.407840
   4       40          0       5.469000 1.823000 12.732256
   5       8          0       6.108926 3.752622 12.383260
   6       8          0       6.993282 1.607837 11.489839
   7       8          0       3.944718 2.038163 11.489839
   8       8          0       4.829074 -0.106622 12.383260
   9       8          0       5.684121 0.298890 9.650472
   10       8          0       7.398585 2.462959 8.756784
   11       8          0       3.539415 1.183041 8.756784
   12       8          0       5.253879 3.347110 9.650472
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.357306 0.000000
   3  Zr 3.069509 3.069509 0.000000
   4  Zr 3.069440 3.069440 4.324416 0.000000
   5  O 4.481507 2.061595 4.465077 2.062704 0.000000
   6  O 3.463503 1.982049 3.445061 1.978214 2.486039
   7  O 1.982049 3.463503 3.445061 1.978214 2.901960
   8  O 2.061595 4.481507 4.465077 2.062704 4.065931
   9  O 1.982043 3.463288 1.978212 3.444791 4.424575
10  O 4.481582 2.061646 2.062670 4.465112 4.059283
11  O 2.061646 4.481582 2.062670 4.465112 5.133855
12  O 3.463288 1.982043 1.978212 3.444791 2.892003
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.078786 0.000000
   8  O 2.901960 2.486039 0.000000
   9  O 2.609697 3.071460 2.892003 0.000000
10  O 2.892248 4.424844 5.133855 2.901941 0.000000
11  O 4.424844 2.892248 4.059283 2.485994 4.065881
12  O 3.071460 2.609697 4.424575 3.078434 2.485994
               11       12
11  O 0.000000
12  O 2.901941 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.178653 -0.000020
   2       40          0       0.000000 -2.178653 -0.000020
   3       40          0       0.000000 0.000000 2.162237
   4       40          0       0.000000 0.000000 -2.162179
   5       8          0    -0.912009 -1.816917 -1.813183
   6       8          0       1.229945 -0.925725 -0.919762
   7       8          0    -1.229945 0.925725 -0.919762
   8       8          0       0.912009 1.816917 -1.813183
   9       8          0       1.229851 0.925557 0.919606
   10       8          0       0.911847 -1.816971 1.813293
   11       8          0    -0.911847 1.816971 1.813293
   12       8          0    -1.229851 -0.925557 0.919606
---------------------------------------------------------------------
Rotational constants (GHZ):    0.4026650    0.3980975    0.2271774
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1040.4258520507 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5970.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A)
               (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A)
               (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
               (B) (B) (A) (B) (A) (B) (B) (A)
   Virtual (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
               (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A)
               (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B)
               (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B)
               (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B)
               (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A)
               (B) (A) (A) (B) (A) (A) (A) (B)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  40.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number  40.
SCF Done:  E(RB3LYP) =  -785.639467198    A.U. after 12 cycles
         Convg  = 0.3157D-08          -V/T =  2.2083
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5970.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.004511047 0.004511197 -0.000010229
   2    40       -0.004511047 -0.004511197 -0.000010229
   3    40          0.000000000 0.000000000 0.004266676
   4    40          0.000000000 0.000000000 -0.004250287
   5       8          0.000787110 -0.002323477 -0.001540515
   6       8          0.001703458 -0.001315692 -0.000875128
   7       8       -0.001703458 0.001315692 -0.000875128
   8       8       -0.000787110 0.002323477 -0.001540515
   9       8          0.001321588 -0.001708738 0.000869233
   10       8       -0.002311262 0.000787037 0.001548443
   11       8          0.002311262 -0.000787037 0.001548443
   12       8       -0.001321588 0.001708738 0.000869233
-------------------------------------------------------------------
Cartesian Forces:  Max    0.004511197 RMS    0.002190969

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.003673231 RMS    0.001484515
Search for a local minimum.
Step number  11 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 10 11
DE= -3.75D-03 DEPred=-5.40D-03 R= 6.96D-01
SS=  1.41D+00  RLast= 2.96D-01 DXNew= 2.8320D+00 8.8745D-01
Trust test= 6.96D-01 RLast= 2.96D-01 DXMaxT set to 1.68D+00
ITU=  1  0  1  1  1  0  1  0  0  1  0
Use linear search instead of GDIIS.
   Eigenvalues --- 0.00504 0.01267 0.01401 0.01447 0.01683
   Eigenvalues --- 0.03771 0.04286 0.04587 0.06667 0.06762
   Eigenvalues --- 0.07041 0.07993 0.08889 0.09050 0.09241
   Eigenvalues --- 0.10705 0.12322 0.13365 0.13911 0.13936
   Eigenvalues --- 0.14043 0.14716 0.14750 0.14861 0.14894
   Eigenvalues --- 0.17727 0.17925 0.17950 0.22087 0.36673
RFO step:  Lambda=-8.22942428D-04 EMin= 5.03571109D-03
Quartic linear search produced a step of -0.13181.
Iteration  1 RMS(Cart)=  0.00963238 RMS(Int)=  0.00013457
Iteration  2 RMS(Cart)=  0.00006344 RMS(Int)=  0.00011770
Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00011770
ClnCor:  largest displacement from symmetrization is 3.13D-12 for atom    7.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       3.74553  -0.00088 0.00311 0.00653 0.00968 3.75521
R2       3.89585  -0.00367  -0.00174  -0.01756  -0.01934 3.87651
R3       3.74552  -0.00087 0.00311 0.00654 0.00969 3.75520
R4       3.89595  -0.00367  -0.00171  -0.01771  -0.01947 3.87648
R5       3.89585  -0.00367  -0.00174  -0.01756  -0.01934 3.87651
R6       3.74553  -0.00088 0.00311 0.00653 0.00968 3.75521
R7       3.89595  -0.00367  -0.00171  -0.01771  -0.01947 3.87648
R8       3.74552  -0.00087 0.00311 0.00654 0.00969 3.75520
R9       3.73828 0.00005 0.00405 0.00545 0.00955 3.74782
R10       3.89788  -0.00342 0.00027  -0.01486  -0.01464 3.88324
R11       3.89788  -0.00342 0.00027  -0.01486  -0.01464 3.88324
R12       3.73828 0.00005 0.00405 0.00545 0.00955 3.74782
R13       3.89794  -0.00342 0.00027  -0.01487  -0.01465 3.88330
R14       3.73828 0.00006 0.00400 0.00559 0.00964 3.74793
R15       3.73828 0.00006 0.00400 0.00559 0.00964 3.74793
R16       3.89794  -0.00342 0.00027  -0.01487  -0.01465 3.88330
A1       1.32377 0.00193 0.00326 0.00363 0.00680 1.33057
A2       1.77286 0.00085  -0.00836 0.02513 0.01698 1.78984
A3       1.59358  -0.00067  -0.00165 0.00199 0.00037 1.59395
A4       1.59344  -0.00067  -0.00165 0.00202 0.00039 1.59383
A5       2.78887 0.00175 0.00408 0.00342 0.00759 2.79646
A6       1.32373 0.00194 0.00326 0.00367 0.00683 1.33055
A7       1.32377 0.00193 0.00326 0.00363 0.00680 1.33057
A8       2.78887 0.00175 0.00408 0.00342 0.00759 2.79646
A9       1.59344  -0.00067  -0.00165 0.00202 0.00039 1.59383
A10       1.59358  -0.00067  -0.00165 0.00199 0.00037 1.59395
A11       1.77286 0.00085  -0.00836 0.02513 0.01698 1.78984
A12       1.32373 0.00194 0.00326 0.00367 0.00683 1.33055
A13       1.60184  -0.00073  -0.00058  -0.00165  -0.00219 1.59965
A14       1.32475 0.00170 0.00265 0.00329 0.00585 1.33060
A15       1.78322 0.00047  -0.00772 0.02232 0.01488 1.79810
A16       2.80162 0.00138 0.00467  -0.00226 0.00249 2.80410
A17       1.32475 0.00170 0.00265 0.00329 0.00585 1.33060
A18       1.60184  -0.00073  -0.00058  -0.00165  -0.00219 1.59965
A19       1.32476 0.00170 0.00265 0.00326 0.00583 1.33059
A20       1.60184  -0.00074  -0.00057  -0.00165  -0.00218 1.59965
A21       2.80157 0.00138 0.00468  -0.00228 0.00248 2.80405
A22       1.78350 0.00046  -0.00770 0.02223 0.01480 1.79831
A23       1.60184  -0.00074  -0.00057  -0.00165  -0.00218 1.59965
A24       1.32476 0.00170 0.00265 0.00326 0.00583 1.33059
A25       1.67877  -0.00106  -0.00101  -0.00095  -0.00195 1.67682
A26       1.77362  -0.00313  -0.00384  -0.01523  -0.01901 1.75461
A27       1.77362  -0.00313  -0.00384  -0.01523  -0.01901 1.75461
A28       1.67877  -0.00106  -0.00101  -0.00095  -0.00195 1.67682
A29       1.77368  -0.00314  -0.00384  -0.01526  -0.01904 1.75464
A30       1.67881  -0.00107  -0.00100  -0.00098  -0.00197 1.67684
A31       1.67881  -0.00107  -0.00100  -0.00098  -0.00197 1.67684
A32       1.77368  -0.00314  -0.00384  -0.01526  -0.01904 1.75464
D1       0.43761 0.00027  -0.00169 0.00869 0.00700 0.44461
D2    -1.10536 0.00078  -0.00257 0.01228 0.00941  -1.09595
D3    -2.42859  -0.00104  -0.00580 0.00883 0.00285  -2.42574
D4    -0.41197  -0.00087 0.00088  -0.01176  -0.01095  -0.42292
D5       1.36153 0.00012  -0.00739 0.01355 0.00625 1.36778
D6       0.49387  -0.00065  -0.00382 0.00067  -0.00317 0.49070
D7    -1.10555 0.00078  -0.00258 0.01230 0.00943  -1.09612
D8    -2.42880  -0.00103  -0.00581 0.00889 0.00290  -2.42590
D9       0.43756 0.00027  -0.00169 0.00870 0.00700 0.44456
D10       1.36154 0.00011  -0.00739 0.01356 0.00627 1.36781
D11       0.49320  -0.00065  -0.00386 0.00091  -0.00296 0.49024
D12    -0.41193  -0.00087 0.00088  -0.01175  -0.01094  -0.42286
D13    -0.41197  -0.00087 0.00088  -0.01176  -0.01095  -0.42292
D14       0.49387  -0.00065  -0.00382 0.00067  -0.00317 0.49070
D15       1.36153 0.00012  -0.00739 0.01355 0.00625 1.36778
D16       0.43761 0.00027  -0.00169 0.00869 0.00700 0.44461
D17    -2.42859  -0.00104  -0.00580 0.00883 0.00285  -2.42574
D18    -1.10536 0.00078  -0.00257 0.01228 0.00941  -1.09595
D19       0.49320  -0.00065  -0.00386 0.00091  -0.00296 0.49024
D20       1.36154 0.00011  -0.00739 0.01356 0.00627 1.36781
D21    -0.41193  -0.00087 0.00088  -0.01175  -0.01094  -0.42286
D22    -2.42880  -0.00103  -0.00581 0.00889 0.00290  -2.42590
D23    -1.10555 0.00078  -0.00258 0.01230 0.00943  -1.09612
D24       0.43756 0.00027  -0.00169 0.00870 0.00700 0.44456
D25       2.43792 0.00079 0.00633  -0.01259  -0.00611 2.43181
D26    -0.43721  -0.00026 0.00186  -0.00839  -0.00652  -0.44372
D27       1.11217  -0.00078 0.00363  -0.01512  -0.01126 1.10091
D28    -1.36939 0.00016 0.00691  -0.01142  -0.00465  -1.37404
D29    -0.49698 0.00071 0.00349 0.00030 0.00378  -0.49319
D30       0.41266 0.00079  -0.00093 0.01194 0.01108 0.42374
D31       0.41266 0.00079  -0.00093 0.01194 0.01108 0.42374
D32    -0.49698 0.00071 0.00349 0.00030 0.00378  -0.49319
D33    -1.36939 0.00016 0.00691  -0.01142  -0.00465  -1.37404
D34       1.11217  -0.00078 0.00363  -0.01512  -0.01126 1.10091
D35    -0.43721  -0.00026 0.00186  -0.00839  -0.00652  -0.44372
D36       2.43792 0.00079 0.00633  -0.01259  -0.00611 2.43181
D37       0.41271 0.00079  -0.00093 0.01194 0.01108 0.42379
D38    -1.36963 0.00017 0.00690  -0.01133  -0.00457  -1.37420
D39    -0.49708 0.00072 0.00349 0.00034 0.00382  -0.49326
D40    -0.43724  -0.00026 0.00185  -0.00841  -0.00653  -0.44377
D41       1.11206  -0.00078 0.00363  -0.01511  -0.01125 1.10081
D42       2.43782 0.00079 0.00634  -0.01262  -0.00613 2.43169
D43       2.43782 0.00079 0.00634  -0.01262  -0.00613 2.43169
D44       1.11206  -0.00078 0.00363  -0.01511  -0.01125 1.10081
D45    -0.43724  -0.00026 0.00185  -0.00841  -0.00653  -0.44377
D46    -0.49708 0.00072 0.00349 0.00034 0.00382  -0.49326
D47    -1.36963 0.00017 0.00690  -0.01133  -0.00457  -1.37420
D48       0.41271 0.00079  -0.00093 0.01194 0.01108 0.42379
      Item             Value    Threshold  Converged?
Maximum Force          0.003673    0.000450    NO
RMS    Force          0.001485    0.000300    NO
Maximum Displacement    0.030004    0.001800    NO
RMS    Displacement    0.009630    0.001200    NO
Predicted change in Energy=-5.138510D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.937844 0.291929 10.570070
   2       40          0       7.000156 3.354071 10.570070
   3       40          0       5.469000 1.823000 8.417285
   4       40          0       5.469000 1.823000 12.722863
   5       8          0       6.112133 3.743955 12.377689
   6       8          0       7.004258 1.591983 11.488697
   7       8          0       3.933742 2.054017 11.488697
   8       8          0       4.825867 -0.097955 12.377689
   9       8          0       5.699998 0.287910 9.651574
   10       8          0       7.389929 2.466144 8.762397
   11       8          0       3.548071 1.179856 8.762397
   12       8          0       5.238002 3.358090 9.651574
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.330643 0.000000
   3  Zr 3.053375 3.053375 0.000000
   4  Zr 3.053381 3.053381 4.305578 0.000000
   5  O 4.462230 2.051361 4.448425 2.054953 0.000000
   6  O 3.454984 1.987171 3.441506 1.983318 2.493426
   7  O 1.987171 3.454984 3.441506 1.983318 2.896823
   8  O 2.051361 4.462230 4.448425 2.054953 4.051511
   9  O 1.987169 3.454763 1.983263 3.441319 4.421064
10  O 4.462262 2.051345 2.054922 4.448471 4.041769
11  O 2.051345 4.462262 2.054922 4.448471 5.120483
12  O 3.454763 1.987169 1.983263 3.441319 2.888719
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.105084 0.000000
   8  O 2.896823 2.493426 0.000000
   9  O 2.603214 3.100616 2.888719 0.000000
10  O 2.888878 4.421288 5.120483 2.896758 0.000000
11  O 4.421288 2.888878 4.041769 2.493390 4.051470
12  O 3.100616 2.603214 4.421064 3.104747 2.493390
               11       12
11  O 0.000000
12  O 2.896758 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.165321 0.000007
   2       40          0       0.000000 -2.165321 0.000007
   3       40          0       0.000000 0.000000 2.152792
   4       40          0       0.000000 0.000000 -2.152786
   5       8          0    -0.903607 -1.813058 -1.807612
   6       8          0       1.248919 -0.922273 -0.918621
   7       8          0    -1.248919 0.922273 -0.918621
   8       8          0       0.903607 1.813058 -1.807612
   9       8          0       1.248839 0.922097 0.918503
   10       8          0       0.903480 -1.813099 1.807680
   11       8          0    -0.903480 1.813099 1.807680
   12       8          0    -1.248839 -0.922097 0.918503
---------------------------------------------------------------------
Rotational constants (GHZ):    0.4048257    0.4011574    0.2292856
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1041.8799187847 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5974.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A)
               (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
               (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B)
               (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A)
               (B) (A) (B) (B) (B) (A) (B) (A)
   Virtual (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
               (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B)
               (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A)
               (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A)
               (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A)
               (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A)
               (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
               (A) (B) (A) (B) (A) (A) (A) (B)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  40.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
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.
Defaulting to unpruned grid for atomic number  40.
SCF Done:  E(RB3LYP) =  -785.639909607    A.U. after 10 cycles
         Convg  = 0.9192D-08          -V/T =  2.2082
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5974.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.001429916 0.001430506 0.000006694
   2    40       -0.001429916 -0.001430506 0.000006694
   3    40          0.000000000 0.000000000 0.000833675
   4    40          0.000000000 0.000000000 -0.000851236
   5       8          0.000178222 -0.000566287 0.000110523
   6       8       -0.001070494 0.001821640 -0.000277532
   7       8          0.001070494 -0.001821640 -0.000277532
   8       8       -0.000178222 0.000566287 0.000110523
   9       8       -0.001814969 0.001054710 0.000279911
   10       8       -0.000548601 0.000180575 -0.000110815
   11       8          0.000548601 -0.000180575 -0.000110815
   12       8          0.001814969 -0.001054710 0.000279911
-------------------------------------------------------------------
Cartesian Forces:  Max    0.001821640 RMS    0.000898690

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.001535653 RMS    0.000415051
Search for a local minimum.
Step number  12 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 9 10 11 12
DE= -4.42D-04 DEPred=-5.14D-04 R= 8.61D-01
SS=  1.41D+00  RLast= 9.37D-02 DXNew= 2.8320D+00 2.8102D-01
Trust test= 8.61D-01 RLast= 9.37D-02 DXMaxT set to 1.68D+00
ITU=  1  1  0  1  1  1  0  1  0  0  1  0
Use linear search instead of GDIIS.
   Eigenvalues --- 0.00511 0.01265 0.01375 0.01438 0.01693
   Eigenvalues --- 0.03939 0.04351 0.04661 0.06755 0.07038
   Eigenvalues --- 0.07144 0.08010 0.08864 0.09019 0.09237
   Eigenvalues --- 0.10571 0.12439 0.13381 0.13892 0.13921
   Eigenvalues --- 0.14038 0.14679 0.14719 0.14847 0.14985
   Eigenvalues --- 0.17632 0.17840 0.17844 0.21394 0.28380
RFO step:  Lambda=-1.03091598D-04 EMin= 5.11363107D-03
Quartic linear search produced a step of -0.11552.
Iteration  1 RMS(Cart)=  0.00398893 RMS(Int)=  0.00001315
Iteration  2 RMS(Cart)=  0.00000902 RMS(Int)=  0.00000679
Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000679
ClnCor:  largest displacement from symmetrization is 3.08D-12 for atom 12.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       3.75521  -0.00154  -0.00112  -0.00758  -0.00870 3.74651
R2       3.87651  -0.00014 0.00223 0.00019 0.00243 3.87894
R3       3.75520  -0.00153  -0.00112  -0.00755  -0.00867 3.74653
R4       3.87648  -0.00014 0.00225 0.00025 0.00251 3.87899
R5       3.87651  -0.00014 0.00223 0.00019 0.00243 3.87894
R6       3.75521  -0.00154  -0.00112  -0.00758  -0.00870 3.74651
R7       3.87648  -0.00014 0.00225 0.00025 0.00251 3.87899
R8       3.75520  -0.00153  -0.00112  -0.00755  -0.00867 3.74653
R9       3.74782  -0.00085  -0.00110  -0.00461  -0.00571 3.74211
R10       3.88324  -0.00054 0.00169  -0.00367  -0.00197 3.88127
R11       3.88324  -0.00054 0.00169  -0.00367  -0.00197 3.88127
R12       3.74782  -0.00085  -0.00110  -0.00461  -0.00571 3.74211
R13       3.88330  -0.00056 0.00169  -0.00377  -0.00208 3.88122
R14       3.74793  -0.00086  -0.00111  -0.00476  -0.00588 3.74205
R15       3.74793  -0.00086  -0.00111  -0.00476  -0.00588 3.74205
R16       3.88330  -0.00056 0.00169  -0.00377  -0.00208 3.88122
A1       1.33057  -0.00017  -0.00079  -0.00071  -0.00148 1.32908
A2       1.78984  -0.00009  -0.00196  -0.00312  -0.00509 1.78475
A3       1.59395 0.00025  -0.00004 0.00346 0.00342 1.59737
A4       1.59383 0.00025  -0.00005 0.00349 0.00345 1.59728
A5       2.79646 0.00015  -0.00088 0.00522 0.00434 2.80079
A6       1.33055  -0.00017  -0.00079  -0.00069  -0.00147 1.32909
A7       1.33057  -0.00017  -0.00079  -0.00071  -0.00148 1.32908
A8       2.79646 0.00015  -0.00088 0.00522 0.00434 2.80079
A9       1.59383 0.00025  -0.00005 0.00349 0.00345 1.59728
A10       1.59395 0.00025  -0.00004 0.00346 0.00342 1.59737
A11       1.78984  -0.00009  -0.00196  -0.00312  -0.00509 1.78475
A12       1.33055  -0.00017  -0.00079  -0.00069  -0.00147 1.32909
A13       1.59965 0.00020 0.00025 0.00291 0.00317 1.60282
A14       1.33060  -0.00022  -0.00068  -0.00045  -0.00112 1.32948
A15       1.79810  -0.00039  -0.00172  -0.00483  -0.00656 1.79154
A16       2.80410 0.00006  -0.00029 0.00507 0.00478 2.80888
A17       1.33060  -0.00022  -0.00068  -0.00045  -0.00112 1.32948
A18       1.59965 0.00020 0.00025 0.00291 0.00317 1.60282
A19       1.33059  -0.00022  -0.00067  -0.00044  -0.00110 1.32949
A20       1.59965 0.00020 0.00025 0.00290 0.00315 1.60281
A21       2.80405 0.00006  -0.00029 0.00509 0.00480 2.80885
A22       1.79831  -0.00039  -0.00171  -0.00492  -0.00664 1.79166
A23       1.59965 0.00020 0.00025 0.00290 0.00315 1.60281
A24       1.33059  -0.00022  -0.00067  -0.00044  -0.00110 1.32949
A25       1.67682  -0.00007 0.00023  -0.00158  -0.00135 1.67547
A26       1.75461 0.00048 0.00220 0.00114 0.00333 1.75794
A27       1.75461 0.00048 0.00220 0.00114 0.00333 1.75794
A28       1.67682  -0.00007 0.00023  -0.00158  -0.00135 1.67547
A29       1.75464 0.00048 0.00220 0.00111 0.00330 1.75794
A30       1.67684  -0.00007 0.00023  -0.00160  -0.00137 1.67547
A31       1.67684  -0.00007 0.00023  -0.00160  -0.00137 1.67547
A32       1.75464 0.00048 0.00220 0.00111 0.00330 1.75794
D1       0.44461 0.00004  -0.00081 0.00195 0.00114 0.44575
D2    -1.09595  -0.00020  -0.00109  -0.00236  -0.00344  -1.09939
D3    -2.42574  -0.00009  -0.00033  -0.00252  -0.00284  -2.42858
D4    -0.42292 0.00004 0.00126  -0.00153  -0.00026  -0.42318
D5       1.36778  -0.00010  -0.00072  -0.00559  -0.00631 1.36147
D6       0.49070  -0.00001 0.00037  -0.00366  -0.00330 0.48740
D7    -1.09612  -0.00020  -0.00109  -0.00228  -0.00337  -1.09949
D8    -2.42590  -0.00008  -0.00033  -0.00244  -0.00275  -2.42866
D9       0.44456 0.00004  -0.00081 0.00200 0.00119 0.44575
D10       1.36781  -0.00010  -0.00072  -0.00564  -0.00637 1.36144
D11       0.49024  -0.00001 0.00034  -0.00355  -0.00321 0.48702
D12    -0.42286 0.00004 0.00126  -0.00159  -0.00032  -0.42318
D13    -0.42292 0.00004 0.00126  -0.00153  -0.00026  -0.42318
D14       0.49070  -0.00001 0.00037  -0.00366  -0.00330 0.48740
D15       1.36778  -0.00010  -0.00072  -0.00559  -0.00631 1.36147
D16       0.44461 0.00004  -0.00081 0.00195 0.00114 0.44575
D17    -2.42574  -0.00009  -0.00033  -0.00252  -0.00284  -2.42858
D18    -1.09595  -0.00020  -0.00109  -0.00236  -0.00344  -1.09939
D19       0.49024  -0.00001 0.00034  -0.00355  -0.00321 0.48702
D20       1.36781  -0.00010  -0.00072  -0.00564  -0.00637 1.36144
D21    -0.42286 0.00004 0.00126  -0.00159  -0.00032  -0.42318
D22    -2.42590  -0.00008  -0.00033  -0.00244  -0.00275  -2.42866
D23    -1.09612  -0.00020  -0.00109  -0.00228  -0.00337  -1.09949
D24       0.44456 0.00004  -0.00081 0.00200 0.00119 0.44575
D25       2.43181  -0.00001 0.00071 0.00208 0.00277 2.43458
D26    -0.44372  -0.00010 0.00075  -0.00245  -0.00170  -0.44542
D27       1.10091 0.00016 0.00130 0.00174 0.00303 1.10394
D28    -1.37404 0.00033 0.00054 0.00689 0.00743  -1.36661
D29    -0.49319 0.00008  -0.00044 0.00414 0.00371  -0.48949
D30       0.42374  -0.00012  -0.00128 0.00122  -0.00007 0.42367
D31       0.42374  -0.00012  -0.00128 0.00122  -0.00007 0.42367
D32    -0.49319 0.00008  -0.00044 0.00414 0.00371  -0.48949
D33    -1.37404 0.00033 0.00054 0.00689 0.00743  -1.36661
D34       1.10091 0.00016 0.00130 0.00174 0.00303 1.10394
D35    -0.44372  -0.00010 0.00075  -0.00245  -0.00170  -0.44542
D36       2.43181  -0.00001 0.00071 0.00208 0.00277 2.43458
D37       0.42379  -0.00012  -0.00128 0.00117  -0.00012 0.42367
D38    -1.37420 0.00033 0.00053 0.00694 0.00747  -1.36673
D39    -0.49326 0.00008  -0.00044 0.00415 0.00371  -0.48955
D40    -0.44377  -0.00010 0.00075  -0.00240  -0.00165  -0.44542
D41       1.10081 0.00016 0.00130 0.00180 0.00310 1.10390
D42       2.43169  -0.00001 0.00071 0.00216 0.00285 2.43454
D43       2.43169  -0.00001 0.00071 0.00216 0.00285 2.43454
D44       1.10081 0.00016 0.00130 0.00180 0.00310 1.10390
D45    -0.44377  -0.00010 0.00075  -0.00240  -0.00165  -0.44542
D46    -0.49326 0.00008  -0.00044 0.00415 0.00371  -0.48955
D47    -1.37420 0.00033 0.00053 0.00694 0.00747  -1.36673
D48       0.42379  -0.00012  -0.00128 0.00117  -0.00012 0.42367
      Item             Value    Threshold  Converged?
Maximum Force          0.001536    0.000450    NO
RMS    Force          0.000415    0.000300    NO
Maximum Displacement    0.011959    0.001800    NO
RMS    Displacement    0.003989    0.001200    NO
Predicted change in Energy=-5.960239D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.939298 0.293365 10.570092
   2       40          0       6.998702 3.352635 10.570092
   3       40          0       5.469000 1.823000 8.417631
   4       40          0       5.469000 1.823000 12.722497
   5       8          0       6.117011 3.742038 12.382369
   6       8          0       6.997930 1.593863 11.485126
   7       8          0       3.940070 2.052137 11.485126
   8       8          0       4.820989 -0.096038 12.382369
   9       8          0       5.698117 0.294115 9.655117
   10       8          0       7.388060 2.471040 8.757733
   11       8          0       3.549940 1.174960 8.757733
   12       8          0       5.239883 3.351885 9.655117
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.326555 0.000000
   3  Zr 3.051697 3.051697 0.000000
   4  Zr 3.051658 3.051658 4.304865 0.000000
   5  O 4.463197 2.052647 4.452164 2.053853 0.000000
   6  O 3.447290 1.982566 3.435062 1.980206 2.489120
   7  O 1.982566 3.447290 3.435062 1.980206 2.898255
   8  O 2.052647 4.463197 4.452164 2.053853 4.050987
   9  O 1.982580 3.447208 1.980241 3.434939 4.416056
10  O 4.463280 2.052671 2.053878 4.452202 4.045861
11  O 2.052671 4.463280 2.053878 4.452202 5.130081
12  O 3.447208 1.982580 1.980241 3.434939 2.891276
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.092009 0.000000
   8  O 2.898255 2.489120 0.000000
   9  O 2.593798 3.087119 2.891276 0.000000
10  O 2.891421 4.416196 5.130081 2.898311 0.000000
11  O 4.416196 2.891421 4.045861 2.489147 4.051047
12  O 3.087119 2.593798 4.416056 3.091915 2.489147
               11       12
11  O 0.000000
12  O 2.898311 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.163278 -0.000012
   2       40          0       0.000000 -2.163278 -0.000012
   3       40          0       0.000000 0.000000 2.152449
   4       40          0       0.000000 0.000000 -2.152416
   5       8          0    -0.898791 -1.815158 -1.812289
   6       8          0       1.243121 -0.919119 -0.915045
   7       8          0    -1.243121 0.919119 -0.915045
   8       8          0       0.898791 1.815158 -1.812289
   9       8          0       1.243116 0.919047 0.914963
   10       8          0       0.898708 -1.815233 1.812348
   11       8          0    -0.898708 1.815233 1.812348
   12       8          0    -1.243116 -0.919047 0.914963
---------------------------------------------------------------------
Rotational constants (GHZ):    0.4051770    0.4020945    0.2293976
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1042.8358475767 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5974.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A)
               (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B)
               (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A)
               (B) (A) (B) (B) (B) (A) (B) (A)
   Virtual (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
               (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B)
               (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A)
               (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A)
               (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A)
               (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A)
               (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
               (A) (B) (A) (B) (A) (A) (A) (B)
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.
Defaulting to unpruned grid for atomic number  40.
SCF Done:  E(RB3LYP) =  -785.639965023    A.U. after 10 cycles
         Convg  = 0.7970D-08          -V/T =  2.2081
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5974.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.000062939 0.000058430 -0.000006832
   2    40       -0.000062939 -0.000058430 -0.000006832
   3    40          0.000000000 0.000000000 -0.001024952
   4    40          0.000000000 0.000000000 0.001057778
   5       8       -0.000043830 0.000116438 -0.000056599
   6       8          0.000296092 -0.000066001 -0.000467733
   7       8       -0.000296092 0.000066001 -0.000467733
   8       8          0.000043830 -0.000116438 -0.000056599
   9       8          0.000059975 -0.000281898 0.000453298
   10       8          0.000105198 -0.000048278 0.000061452
   11       8       -0.000105198 0.000048278 0.000061452
   12       8       -0.000059975 0.000281898 0.000453298
-------------------------------------------------------------------
Cartesian Forces:  Max    0.001057778 RMS    0.000309779

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.000478226 RMS    0.000116976
Search for a local minimum.
Step number  13 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 10 11 12 13
DE= -5.54D-05 DEPred=-5.96D-05 R= 9.30D-01
SS=  1.41D+00  RLast= 3.87D-02 DXNew= 2.8320D+00 1.1602D-01
Trust test= 9.30D-01 RLast= 3.87D-02 DXMaxT set to 1.68D+00
ITU=  1  1  1  0  1  1  1  0  1  0  0  1  0
   Eigenvalues --- 0.00509 0.01237 0.01349 0.01404 0.01668
   Eigenvalues --- 0.04120 0.04344 0.04652 0.06755 0.07037
   Eigenvalues --- 0.07172 0.08019 0.08875 0.09033 0.09242
   Eigenvalues --- 0.09453 0.12516 0.13525 0.13892 0.13920
   Eigenvalues --- 0.14042 0.14688 0.14732 0.14854 0.15021
   Eigenvalues --- 0.17690 0.17868 0.17871 0.23897 0.29177
En-DIIS/RFO-DIIS IScMMF=       0 using points: 13 12
RFO step:  Lambda=-3.38477345D-06.
DidBck=F Rises=F RFO-DIIS coefs: 0.93409 0.06591
Iteration  1 RMS(Cart)=  0.00060704 RMS(Int)=  0.00000071
Iteration  2 RMS(Cart)=  0.00000057 RMS(Int)=  0.00000050
ClnCor:  largest displacement from symmetrization is 6.07D-13 for atom    7.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (DIIS)    (GDIIS)  (Total)
R1       3.74651  -0.00004 0.00057  -0.00195  -0.00138 3.74513
R2       3.87894 0.00007  -0.00016 0.00057 0.00041 3.87935
R3       3.74653  -0.00004 0.00057  -0.00197  -0.00140 3.74513
R4       3.87899 0.00006  -0.00017 0.00046 0.00029 3.87928
R5       3.87894 0.00007  -0.00016 0.00057 0.00041 3.87935
R6       3.74651  -0.00004 0.00057  -0.00195  -0.00138 3.74513
R7       3.87899 0.00006  -0.00017 0.00046 0.00029 3.87928
R8       3.74653  -0.00004 0.00057  -0.00197  -0.00140 3.74513
R9       3.74211 0.00046 0.00038 0.00254 0.00291 3.74503
R10       3.88127 0.00007 0.00013  -0.00073  -0.00060 3.88067
R11       3.88127 0.00007 0.00013  -0.00073  -0.00060 3.88067
R12       3.74211 0.00046 0.00038 0.00254 0.00291 3.74503
R13       3.88122 0.00008 0.00014  -0.00067  -0.00053 3.88069
R14       3.74205 0.00048 0.00039 0.00276 0.00315 3.74519
R15       3.74205 0.00048 0.00039 0.00276 0.00315 3.74519
R16       3.88122 0.00008 0.00014  -0.00067  -0.00053 3.88069
A1       1.32908 0.00007 0.00010 0.00023 0.00033 1.32941
A2       1.78475 0.00004 0.00034 0.00005 0.00038 1.78513
A3       1.59737  -0.00003  -0.00023  -0.00010  -0.00032 1.59705
A4       1.59728  -0.00003  -0.00023  -0.00005  -0.00028 1.59700
A5       2.80079 0.00005  -0.00029 0.00023  -0.00006 2.80074
A6       1.32909 0.00007 0.00010 0.00023 0.00032 1.32941
A7       1.32908 0.00007 0.00010 0.00023 0.00033 1.32941
A8       2.80079 0.00005  -0.00029 0.00023  -0.00006 2.80074
A9       1.59728  -0.00003  -0.00023  -0.00005  -0.00028 1.59700
A10       1.59737  -0.00003  -0.00023  -0.00010  -0.00032 1.59705
A11       1.78475 0.00004 0.00034 0.00005 0.00038 1.78513
A12       1.32909 0.00007 0.00010 0.00023 0.00032 1.32941
A13       1.60282  -0.00008  -0.00021  -0.00058  -0.00079 1.60203
A14       1.32948  -0.00003 0.00007  -0.00042  -0.00035 1.32913
A15       1.79154  -0.00019 0.00043  -0.00211  -0.00168 1.78986
A16       2.80888  -0.00014  -0.00031  -0.00116  -0.00148 2.80740
A17       1.32948  -0.00003 0.00007  -0.00042  -0.00035 1.32913
A18       1.60282  -0.00008  -0.00021  -0.00058  -0.00079 1.60203
A19       1.32949  -0.00003 0.00007  -0.00045  -0.00037 1.32912
A20       1.60281  -0.00009  -0.00021  -0.00057  -0.00078 1.60203
A21       2.80885  -0.00015  -0.00032  -0.00118  -0.00150 2.80735
A22       1.79166  -0.00019 0.00044  -0.00215  -0.00172 1.78995
A23       1.60281  -0.00009  -0.00021  -0.00057  -0.00078 1.60203
A24       1.32949  -0.00003 0.00007  -0.00045  -0.00037 1.32912
A25       1.67547 0.00005 0.00009 0.00050 0.00059 1.67605
A26       1.75794  -0.00004  -0.00022 0.00025 0.00003 1.75797
A27       1.75794  -0.00004  -0.00022 0.00025 0.00003 1.75797
A28       1.67547 0.00005 0.00009 0.00050 0.00059 1.67605
A29       1.75794  -0.00004  -0.00022 0.00027 0.00005 1.75799
A30       1.67547 0.00005 0.00009 0.00049 0.00058 1.67605
A31       1.67547 0.00005 0.00009 0.00049 0.00058 1.67605
A32       1.75794  -0.00004  -0.00022 0.00027 0.00005 1.75799
D1       0.44575  -0.00007  -0.00008  -0.00074  -0.00082 0.44493
D2    -1.09939  -0.00005 0.00023  -0.00073  -0.00050  -1.09988
D3    -2.42858  -0.00011 0.00019  -0.00093  -0.00075  -2.42933
D4    -0.42318 0.00002 0.00002 0.00029 0.00031  -0.42288
D5       1.36147 0.00006 0.00042 0.00035 0.00076 1.36223
D6       0.48740 0.00003 0.00022 0.00021 0.00043 0.48783
D7    -1.09949  -0.00004 0.00022  -0.00070  -0.00047  -1.09996
D8    -2.42866  -0.00011 0.00018  -0.00092  -0.00074  -2.42940
D9       0.44575  -0.00007  -0.00008  -0.00076  -0.00084 0.44491
D10       1.36144 0.00006 0.00042 0.00039 0.00081 1.36226
D11       0.48702 0.00003 0.00021 0.00040 0.00061 0.48763
D12    -0.42318 0.00002 0.00002 0.00033 0.00035  -0.42284
D13    -0.42318 0.00002 0.00002 0.00029 0.00031  -0.42288
D14       0.48740 0.00003 0.00022 0.00021 0.00043 0.48783
D15       1.36147 0.00006 0.00042 0.00035 0.00076 1.36223
D16       0.44575  -0.00007  -0.00008  -0.00074  -0.00082 0.44493
D17    -2.42858  -0.00011 0.00019  -0.00093  -0.00075  -2.42933
D18    -1.09939  -0.00005 0.00023  -0.00073  -0.00050  -1.09988
D19       0.48702 0.00003 0.00021 0.00040 0.00061 0.48763
D20       1.36144 0.00006 0.00042 0.00039 0.00081 1.36226
D21    -0.42318 0.00002 0.00002 0.00033 0.00035  -0.42284
D22    -2.42866  -0.00011 0.00018  -0.00092  -0.00074  -2.42940
D23    -1.09949  -0.00004 0.00022  -0.00070  -0.00047  -1.09996
D24       0.44575  -0.00007  -0.00008  -0.00076  -0.00084 0.44491
D25       2.43458  -0.00003  -0.00018  -0.00016  -0.00034 2.43424
D26    -0.44542 0.00006 0.00011 0.00054 0.00065  -0.44477
D27       1.10394 0.00001  -0.00020 0.00036 0.00016 1.10410
D28    -1.36661 0.00011  -0.00049 0.00123 0.00074  -1.36587
D29    -0.48949 0.00002  -0.00024 0.00018  -0.00007  -0.48956
D30       0.42367  -0.00007 0.00000  -0.00080  -0.00079 0.42288
D31       0.42367  -0.00007 0.00000  -0.00080  -0.00079 0.42288
D32    -0.48949 0.00002  -0.00024 0.00018  -0.00007  -0.48956
D33    -1.36661 0.00011  -0.00049 0.00123 0.00074  -1.36587
D34       1.10394 0.00001  -0.00020 0.00036 0.00016 1.10410
D35    -0.44542 0.00006 0.00011 0.00054 0.00065  -0.44477
D36       2.43458  -0.00003  -0.00018  -0.00016  -0.00034 2.43424
D37       0.42367  -0.00007 0.00001  -0.00078  -0.00077 0.42290
D38    -1.36673 0.00011  -0.00049 0.00129 0.00080  -1.36594
D39    -0.48955 0.00002  -0.00024 0.00021  -0.00003  -0.48958
D40    -0.44542 0.00006 0.00011 0.00051 0.00062  -0.44480
D41       1.10390 0.00001  -0.00020 0.00034 0.00014 1.10404
D42       2.43454  -0.00003  -0.00019  -0.00020  -0.00038 2.43416
D43       2.43454  -0.00003  -0.00019  -0.00020  -0.00038 2.43416
D44       1.10390 0.00001  -0.00020 0.00034 0.00014 1.10404
D45    -0.44542 0.00006 0.00011 0.00051 0.00062  -0.44480
D46    -0.48955 0.00002  -0.00024 0.00021  -0.00003  -0.48958
D47    -1.36673 0.00011  -0.00049 0.00129 0.00080  -1.36594
D48       0.42367  -0.00007 0.00001  -0.00078  -0.00077 0.42290
      Item             Value    Threshold  Converged?
Maximum Force          0.000478    0.000450    NO
RMS    Force          0.000117    0.000300    YES
Maximum Displacement    0.003078    0.001800    NO
RMS    Displacement    0.000607    0.001200    YES
Predicted change in Energy=-4.603420D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.939711 0.293766 10.570065
   2       40          0       6.998289 3.352234 10.570065
   3       40          0       5.469000 1.823000 8.416067
   4       40          0       5.469000 1.823000 12.724125
   5       8          0       6.116481 3.741656 12.382528
   6       8          0       6.998177 1.593914 11.484387
   7       8          0       3.939823 2.052086 11.484387
   8       8          0       4.821519 -0.095656 12.382528
   9       8          0       5.698070 0.293943 9.655814
   10       8          0       7.387653 2.470479 8.757610
   11       8          0       3.550347 1.175521 8.757610
   12       8          0       5.239930 3.352057 9.655814
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.325405 0.000000
   3  Zr 3.052374 3.052374 0.000000
   4  Zr 3.052418 3.052418 4.308058 0.000000
   5  O 4.462208 2.052865 4.453458 2.053573 0.000000
   6  O 3.446822 1.981836 3.435905 1.981871 2.489345
   7  O 1.981836 3.446822 3.435905 1.981871 2.898128
   8  O 2.052865 4.462208 4.453458 2.053573 4.049925
   9  O 1.981838 3.446675 1.981782 3.435844 4.415514
10  O 4.462216 2.052825 2.053560 4.453504 4.046208
11  O 2.052825 4.462216 2.053560 4.453504 5.129340
12  O 3.446675 1.981838 1.981782 3.435844 2.890519
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.092482 0.000000
   8  O 2.898128 2.489345 0.000000
   9  O 2.593045 3.086451 2.890519 0.000000
10  O 2.890565 4.415642 5.129340 2.898063 0.000000
11  O 4.415642 2.890565 4.046208 2.489311 4.049917
12  O 3.086451 2.593045 4.415514 3.092242 2.489311
               11       12
11  O 0.000000
12  O 2.898063 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.162702 -0.000017
   2       40          0       0.000000 -2.162702 -0.000017
   3       40          0       0.000000 0.000000 -2.154015
   4       40          0       0.000000 0.000000 2.154043
   5       8          0       0.898889 -1.814517 1.812446
   6       8          0    -1.243263 -0.919325 0.914305
   7       8          0       1.243263 0.919325 0.914305
   8       8          0    -0.898889 1.814517 1.812446
   9       8          0    -1.243200 0.919207 -0.914268
   10       8          0    -0.898824 -1.814545 -1.812472
   11       8          0       0.898824 1.814545 -1.812472
   12       8          0       1.243200 -0.919207 -0.914268
---------------------------------------------------------------------
Rotational constants (GHZ):    0.4047827    0.4022704    0.2293346
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1042.7851817016 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5974.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A)
               (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B)
               (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A)
               (B) (A) (B) (B) (B) (A) (B) (A)
   Virtual (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
               (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B)
               (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A)
               (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A)
               (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A)
               (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A)
               (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
               (A) (B) (A) (B) (A) (A) (A) (B)
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.
Defaulting to unpruned grid for atomic number  40.
EnCoef did    2 forward-backward iterations
SCF Done:  E(RB3LYP) =  -785.639969605    A.U. after 16 cycles
         Convg  = 0.8991D-08          -V/T =  2.2081
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5974.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.000019069 0.000022147 0.000009602
   2    40       -0.000019069 -0.000022147 0.000009602
   3    40          0.000000000 0.000000000 -0.000052518
   4    40          0.000000000 0.000000000 0.000010232
   5       8       -0.000076922 0.000046623 0.000108785
   6       8       -0.000082350 -0.000136213 0.000079612
   7       8          0.000082350 0.000136213 0.000079612
   8       8          0.000076922 -0.000046623 0.000108785
   9       8          0.000144698 0.000058761 -0.000065515
   10       8          0.000061952 -0.000073549 -0.000111341
   11       8       -0.000061952 0.000073549 -0.000111341
   12       8       -0.000144698 -0.000058761 -0.000065515
-------------------------------------------------------------------
Cartesian Forces:  Max    0.000144698 RMS    0.000076122

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.000126629 RMS    0.000057935
Search for a local minimum.
Step number  14 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 10 11 12 13 14
DE= -4.58D-06 DEPred=-4.60D-06 R= 9.95D-01
SS=  1.41D+00  RLast= 8.88D-03 DXNew= 2.8320D+00 2.6641D-02
Trust test= 9.95D-01 RLast= 8.88D-03 DXMaxT set to 1.68D+00
ITU=  1  1  1  1  0  1  1  1  0  1  0  0  1  0
   Eigenvalues --- 0.00509 0.01243 0.01350 0.01408 0.01670
   Eigenvalues --- 0.04128 0.04346 0.04647 0.06011 0.06755
   Eigenvalues --- 0.07044 0.07653 0.08020 0.08877 0.09037
   Eigenvalues --- 0.09245 0.13028 0.13745 0.13893 0.13921
   Eigenvalues --- 0.14047 0.14690 0.14734 0.14852 0.17693
   Eigenvalues --- 0.17874 0.17874 0.22161 0.23121 0.29033
En-DIIS/RFO-DIIS IScMMF=       0 using points: 14 13 12
RFO step:  Lambda=-8.34147492D-07.
DidBck=F Rises=F RFO-DIIS coefs: 0.99543 0.00526 -0.00069
Iteration  1 RMS(Cart)=  0.00071190 RMS(Int)=  0.00000022
Iteration  2 RMS(Cart)=  0.00000018 RMS(Int)=  0.00000010
ClnCor:  largest displacement from symmetrization is 3.08D-12 for atom    7.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (DIIS)    (GDIIS)  (Total)
R1       3.74513 0.00010 0.00000  -0.00011  -0.00011 3.74502
R2       3.87935 0.00012 0.00000 0.00095 0.00095 3.88030
R3       3.74513 0.00010 0.00000  -0.00008  -0.00008 3.74506
R4       3.87928 0.00013 0.00000 0.00108 0.00108 3.88036
R5       3.87935 0.00012 0.00000 0.00095 0.00095 3.88030
R6       3.74513 0.00010 0.00000  -0.00011  -0.00011 3.74502
R7       3.87928 0.00013 0.00000 0.00108 0.00108 3.88036
R8       3.74513 0.00010 0.00000  -0.00008  -0.00008 3.74506
R9       3.74503  -0.00005  -0.00002 0.00026 0.00024 3.74527
R10       3.88067  -0.00003 0.00000  -0.00050  -0.00050 3.88017
R11       3.88067  -0.00003 0.00000  -0.00050  -0.00050 3.88017
R12       3.74503  -0.00005  -0.00002 0.00026 0.00024 3.74527
R13       3.88069  -0.00004 0.00000  -0.00059  -0.00059 3.88010
R14       3.74519  -0.00008  -0.00002  -0.00004  -0.00006 3.74513
R15       3.74519  -0.00008  -0.00002  -0.00004  -0.00006 3.74513
R16       3.88069  -0.00004 0.00000  -0.00059  -0.00059 3.88010
A1       1.32941 0.00001 0.00000 0.00010 0.00009 1.32951
A2       1.78513 0.00004  -0.00001 0.00038 0.00037 1.78551
A3       1.59705 0.00006 0.00000 0.00048 0.00049 1.59754
A4       1.59700 0.00006 0.00000 0.00048 0.00048 1.59748
A5       2.80074 0.00010 0.00000 0.00086 0.00086 2.80160
A6       1.32941 0.00001 0.00000 0.00011 0.00011 1.32951
A7       1.32941 0.00001 0.00000 0.00010 0.00009 1.32951
A8       2.80074 0.00010 0.00000 0.00086 0.00086 2.80160
A9       1.59700 0.00006 0.00000 0.00048 0.00048 1.59748
A10       1.59705 0.00006 0.00000 0.00048 0.00049 1.59754
A11       1.78513 0.00004  -0.00001 0.00038 0.00037 1.78551
A12       1.32941 0.00001 0.00000 0.00011 0.00011 1.32951
A13       1.60203  -0.00010 0.00001  -0.00086  -0.00085 1.60118
A14       1.32913 0.00007 0.00000 0.00038 0.00038 1.32951
A15       1.78986  -0.00005 0.00000  -0.00101  -0.00101 1.78886
A16       2.80740  -0.00003 0.00001  -0.00059  -0.00058 2.80683
A17       1.32913 0.00007 0.00000 0.00038 0.00038 1.32951
A18       1.60203  -0.00010 0.00001  -0.00086  -0.00085 1.60118
A19       1.32912 0.00007 0.00000 0.00041 0.00041 1.32953
A20       1.60203  -0.00009 0.00001  -0.00086  -0.00086 1.60117
A21       2.80735  -0.00003 0.00001  -0.00054  -0.00053 2.80683
A22       1.78995  -0.00005 0.00000  -0.00104  -0.00104 1.78891
A23       1.60203  -0.00009 0.00001  -0.00086  -0.00086 1.60117
A24       1.32912 0.00007 0.00000 0.00041 0.00041 1.32953
A25       1.67605  -0.00004 0.00000  -0.00022  -0.00022 1.67583
A26       1.75797  -0.00003 0.00000  -0.00008  -0.00008 1.75789
A27       1.75797  -0.00003 0.00000  -0.00008  -0.00008 1.75789
A28       1.67605  -0.00004 0.00000  -0.00022  -0.00022 1.67583
A29       1.75799  -0.00003 0.00000  -0.00011  -0.00011 1.75788
A30       1.67605  -0.00004 0.00000  -0.00021  -0.00022 1.67583
A31       1.67605  -0.00004 0.00000  -0.00021  -0.00022 1.67583
A32       1.75799  -0.00003 0.00000  -0.00011  -0.00011 1.75788
D1       0.44493  -0.00001 0.00000  -0.00030  -0.00030 0.44463
D2    -1.09988  -0.00006 0.00000  -0.00073  -0.00073  -1.10062
D3    -2.42933  -0.00009 0.00000  -0.00094  -0.00094  -2.43027
D4    -0.42288 0.00002 0.00000 0.00023 0.00022  -0.42265
D5       1.36223 0.00005  -0.00001 0.00050 0.00049 1.36272
D6       0.48783 0.00003 0.00000 0.00033 0.00032 0.48816
D7    -1.09996  -0.00007 0.00000  -0.00070  -0.00070  -1.10066
D8    -2.42940  -0.00008 0.00000  -0.00089  -0.00089  -2.43029
D9       0.44491  -0.00001 0.00000  -0.00026  -0.00026 0.44465
D10       1.36226 0.00004  -0.00001 0.00043 0.00042 1.36267
D11       0.48763 0.00003  -0.00001 0.00029 0.00028 0.48792
D12    -0.42284 0.00001 0.00000 0.00016 0.00016  -0.42268
D13    -0.42288 0.00002 0.00000 0.00023 0.00022  -0.42265
D14       0.48783 0.00003 0.00000 0.00033 0.00032 0.48816
D15       1.36223 0.00005  -0.00001 0.00050 0.00049 1.36272
D16       0.44493  -0.00001 0.00000  -0.00030  -0.00030 0.44463
D17    -2.42933  -0.00009 0.00000  -0.00094  -0.00094  -2.43027
D18    -1.09988  -0.00006 0.00000  -0.00073  -0.00073  -1.10062
D19       0.48763 0.00003  -0.00001 0.00029 0.00028 0.48792
D20       1.36226 0.00004  -0.00001 0.00043 0.00042 1.36267
D21    -0.42284 0.00001 0.00000 0.00016 0.00016  -0.42268
D22    -2.42940  -0.00008 0.00000  -0.00089  -0.00089  -2.43029
D23    -1.09996  -0.00007 0.00000  -0.00070  -0.00070  -1.10066
D24       0.44491  -0.00001 0.00000  -0.00026  -0.00026 0.44465
D25       2.43424  -0.00002 0.00000  -0.00025  -0.00025 2.43399
D26    -0.44477 0.00000 0.00000 0.00010 0.00010  -0.44468
D27       1.10410  -0.00007 0.00000  -0.00047  -0.00047 1.10363
D28    -1.36587 0.00003 0.00000 0.00061 0.00061  -1.36526
D29    -0.48956 0.00002 0.00000 0.00025 0.00025  -0.48931
D30       0.42288 0.00000 0.00000  -0.00023  -0.00023 0.42265
D31       0.42288 0.00000 0.00000  -0.00023  -0.00023 0.42265
D32    -0.48956 0.00002 0.00000 0.00025 0.00025  -0.48931
D33    -1.36587 0.00003 0.00000 0.00061 0.00061  -1.36526
D34       1.10410  -0.00007 0.00000  -0.00047  -0.00047 1.10363
D35    -0.44477 0.00000 0.00000 0.00010 0.00010  -0.44468
D36       2.43424  -0.00002 0.00000  -0.00025  -0.00025 2.43399
D37       0.42290 0.00000 0.00000  -0.00027  -0.00027 0.42264
D38    -1.36594 0.00003 0.00000 0.00060 0.00061  -1.36533
D39    -0.48958 0.00002 0.00000 0.00023 0.00023  -0.48935
D40    -0.44480 0.00000 0.00000 0.00015 0.00015  -0.44466
D41       1.10404  -0.00007 0.00000  -0.00041  -0.00040 1.10363
D42       2.43416  -0.00001 0.00000  -0.00016  -0.00015 2.43401
D43       2.43416  -0.00001 0.00000  -0.00016  -0.00015 2.43401
D44       1.10404  -0.00007 0.00000  -0.00041  -0.00040 1.10363
D45    -0.44480 0.00000 0.00000 0.00015 0.00015  -0.44466
D46    -0.48958 0.00002 0.00000 0.00023 0.00023  -0.48935
D47    -1.36594 0.00003 0.00000 0.00060 0.00061  -1.36533
D48       0.42290 0.00000 0.00000  -0.00027  -0.00027 0.42264
      Item             Value    Threshold  Converged?
Maximum Force          0.000127    0.000450    YES
RMS    Force          0.000058    0.000300    YES
Maximum Displacement    0.002247    0.001800    NO
RMS    Displacement    0.000712    0.001200    YES
Predicted change in Energy=-1.178479D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.940647 0.294692 10.570099
   2       40          0       6.997353 3.351308 10.570099
   3       40          0       5.469000 1.823000 8.414878
   4       40          0       5.469000 1.823000 12.725247
   5       8          0       6.115929 3.741422 12.383169
   6       8          0       6.997393 1.593210 11.484725
   7       8          0       3.940607 2.052790 11.484725
   8       8          0       4.822071 -0.095422 12.383169
   9       8          0       5.698772 0.294579 9.655483
   10       8          0       7.387453 2.469950 8.756962
   11       8          0       3.550547 1.176050 8.756962
   12       8          0       5.239228 3.351421 9.655483
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.322771 0.000000
   3  Zr 3.052305 3.052305 0.000000
   4  Zr 3.052254 3.052254 4.310369 0.000000
   5  O 4.460831 2.053368 4.454906 2.053260 0.000000
   6  O 3.444762 1.981779 3.436968 1.981839 2.489778
   7  O 1.981779 3.444762 3.436968 1.981839 2.896671
   8  O 2.053368 4.460831 4.454906 2.053260 4.049128
   9  O 1.981798 3.444768 1.981909 3.436905 4.415316
10  O 4.460906 2.053396 2.053297 4.454919 4.047566
11  O 2.053396 4.460906 2.053297 4.454919 5.129493
12  O 3.444768 1.981798 1.981909 3.436905 2.891535
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.091142 0.000000
   8  O 2.896671 2.489778 0.000000
   9  O 2.592101 3.086839 2.891535 0.000000
10  O 2.891628 4.415367 5.129493 2.896761 0.000000
11  O 4.415367 2.891628 4.047566 2.489819 4.049201
12  O 3.086839 2.592101 4.415316 3.091191 2.489819
               11       12
11  O 0.000000
12  O 2.896761 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.161385 -0.000017
   2       40          0       0.000000 -2.161385 -0.000017
   3       40          0       0.000000 0.000000 2.155204
   4       40          0       0.000000 0.000000 -2.155165
   5       8          0    -0.899108 -1.813964 -1.813087
   6       8          0       1.243210 -0.918269 -0.914643
   7       8          0    -1.243210 0.918269 -0.914643
   8       8          0       0.899108 1.813964 -1.813087
   9       8          0       1.243243 0.918265 0.914599
   10       8          0       0.899062 -1.814027 1.813120
   11       8          0    -0.899062 1.814027 1.813120
   12       8          0    -1.243243 -0.918265 0.914599
---------------------------------------------------------------------
Rotational constants (GHZ):    0.4044233    0.4026680    0.2293536
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1042.8021655869 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5974.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A)
               (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B)
               (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A)
               (B) (A) (B) (B) (B) (A) (A) (B)
   Virtual (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
               (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B)
               (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A)
               (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A)
               (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B)
               (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A)
               (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
               (A) (B) (A) (B) (A) (A) (A) (B)
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.
Defaulting to unpruned grid for atomic number  40.
EnCoef did    2 forward-backward iterations
SCF Done:  E(RB3LYP) =  -785.639971217    A.U. after 16 cycles
         Convg  = 0.7297D-08          -V/T =  2.2081
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5974.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.000072005 0.000064456 -0.000009723
   2    40       -0.000072005 -0.000064456 -0.000009723
   3    40          0.000000000 0.000000000 -0.000062975
   4    40          0.000000000 0.000000000 0.000111667
   5       8          0.000048525 0.000047821 -0.000025424
   6       8       -0.000010534 -0.000024574 0.000059706
   7       8          0.000010534 0.000024574 0.000059706
   8       8       -0.000048525 -0.000047821 -0.000025424
   9       8          0.000014188 0.000035141 -0.000078399
   10       8          0.000029606 0.000041695 0.000029494
   11       8       -0.000029606 -0.000041695 0.000029494
   12       8       -0.000014188 -0.000035141 -0.000078399
-------------------------------------------------------------------
Cartesian Forces:  Max    0.000111667 RMS    0.000046120

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.000071352 RMS    0.000032605
Search for a local minimum.
Step number  15 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 10 11 12 13 14
                                                   15
DE= -1.61D-06 DEPred=-1.18D-06 R= 1.37D+00
SS=  1.41D+00  RLast= 4.97D-03 DXNew= 2.8320D+00 1.4924D-02
Trust test= 1.37D+00 RLast= 4.97D-03 DXMaxT set to 1.68D+00
ITU=  1  1  1  1  1  0  1  1  1  0  1  0  0  1  0
   Eigenvalues --- 0.00509 0.01245 0.01346 0.01408 0.01668
   Eigenvalues --- 0.03348 0.04103 0.04345 0.04665 0.06755
   Eigenvalues --- 0.07061 0.07625 0.08021 0.08878 0.09065
   Eigenvalues --- 0.09246 0.12837 0.13893 0.13921 0.14000
   Eigenvalues --- 0.14691 0.14736 0.14773 0.14905 0.17695
   Eigenvalues --- 0.17871 0.17881 0.21000 0.25422 0.29556
En-DIIS/RFO-DIIS IScMMF=       0 using points: 15 14 13 12
RFO step:  Lambda=-3.86610105D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.58457 -0.51694 -0.06448 -0.00314
Iteration  1 RMS(Cart)=  0.00090144 RMS(Int)=  0.00000045
Iteration  2 RMS(Cart)=  0.00000038 RMS(Int)=  0.00000025
ClnCor:  largest displacement from symmetrization is 3.09D-12 for atom    7.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (DIIS)    (GDIIS)  (Total)
R1       3.74502 0.00004  -0.00018 0.00007  -0.00011 3.74491
R2       3.88030 0.00001 0.00059  -0.00001 0.00058 3.88088
R3       3.74506 0.00004  -0.00017 0.00000  -0.00017 3.74489
R4       3.88036 0.00000 0.00066  -0.00030 0.00036 3.88071
R5       3.88030 0.00001 0.00059  -0.00001 0.00058 3.88088
R6       3.74502 0.00004  -0.00018 0.00007  -0.00011 3.74491
R7       3.88036 0.00000 0.00066  -0.00030 0.00036 3.88071
R8       3.74506 0.00004  -0.00017 0.00000  -0.00017 3.74489
R9       3.74527  -0.00005 0.00032  -0.00033  -0.00001 3.74525
R10       3.88017 0.00002  -0.00034 0.00001  -0.00033 3.87984
R11       3.88017 0.00002  -0.00034 0.00001  -0.00033 3.87984
R12       3.74527  -0.00005 0.00032  -0.00033  -0.00001 3.74525
R13       3.88010 0.00004  -0.00039 0.00023  -0.00016 3.87994
R14       3.74513  -0.00002 0.00016 0.00032 0.00048 3.74562
R15       3.74513  -0.00002 0.00016 0.00032 0.00048 3.74562
R16       3.88010 0.00004  -0.00039 0.00023  -0.00016 3.87994
A1       1.32951  -0.00001 0.00007  -0.00004 0.00003 1.32954
A2       1.78551 0.00004 0.00023 0.00069 0.00092 1.78643
A3       1.59754 0.00006 0.00027 0.00069 0.00096 1.59850
A4       1.59748 0.00006 0.00027 0.00077 0.00104 1.59852
A5       2.80160 0.00007 0.00051 0.00094 0.00146 2.80305
A6       1.32951  -0.00002 0.00008  -0.00007 0.00001 1.32952
A7       1.32951  -0.00001 0.00007  -0.00004 0.00003 1.32954
A8       2.80160 0.00007 0.00051 0.00094 0.00146 2.80305
A9       1.59748 0.00006 0.00027 0.00077 0.00104 1.59852
A10       1.59754 0.00006 0.00027 0.00069 0.00096 1.59850
A11       1.78551 0.00004 0.00023 0.00069 0.00092 1.78643
A12       1.32951  -0.00002 0.00008  -0.00007 0.00001 1.32952
A13       1.60118  -0.00004  -0.00054  -0.00046  -0.00100 1.60017
A14       1.32951  -0.00001 0.00019  -0.00007 0.00012 1.32963
A15       1.78886  -0.00002  -0.00072  -0.00038  -0.00110 1.78776
A16       2.80683  -0.00007  -0.00042  -0.00078  -0.00120 2.80563
A17       1.32951  -0.00001 0.00019  -0.00007 0.00012 1.32963
A18       1.60118  -0.00004  -0.00054  -0.00046  -0.00100 1.60017
A19       1.32953  -0.00001 0.00021  -0.00014 0.00007 1.32960
A20       1.60117  -0.00004  -0.00055  -0.00044  -0.00099 1.60018
A21       2.80683  -0.00007  -0.00039  -0.00086  -0.00125 2.80557
A22       1.78891  -0.00003  -0.00075  -0.00040  -0.00115 1.78776
A23       1.60117  -0.00004  -0.00055  -0.00044  -0.00099 1.60018
A24       1.32953  -0.00001 0.00021  -0.00014 0.00007 1.32960
A25       1.67583 0.00000  -0.00009 0.00003  -0.00007 1.67577
A26       1.75789 0.00001  -0.00003  -0.00003  -0.00006 1.75783
A27       1.75789 0.00001  -0.00003  -0.00003  -0.00006 1.75783
A28       1.67583 0.00000  -0.00009 0.00003  -0.00007 1.67577
A29       1.75788 0.00001  -0.00005 0.00003  -0.00002 1.75786
A30       1.67583 0.00000  -0.00009 0.00001  -0.00008 1.67576
A31       1.67583 0.00000  -0.00009 0.00001  -0.00008 1.67576
A32       1.75788 0.00001  -0.00005 0.00003  -0.00002 1.75786
D1       0.44463 0.00001  -0.00023 0.00021  -0.00001 0.44462
D2    -1.10062  -0.00004  -0.00047  -0.00041  -0.00089  -1.10151
D3    -2.43027  -0.00003  -0.00061  -0.00047  -0.00108  -2.43135
D4    -0.42265 0.00000 0.00015  -0.00022  -0.00007  -0.42272
D5       1.36272 0.00002 0.00032 0.00031 0.00063 1.36334
D6       0.48816 0.00001 0.00021  -0.00005 0.00016 0.48831
D7    -1.10066  -0.00004  -0.00045  -0.00040  -0.00085  -1.10151
D8    -2.43029  -0.00004  -0.00058  -0.00051  -0.00109  -2.43138
D9       0.44465 0.00001  -0.00020 0.00013  -0.00007 0.44458
D10       1.36267 0.00003 0.00028 0.00046 0.00074 1.36342
D11       0.48792 0.00001 0.00020 0.00030 0.00050 0.48841
D12    -0.42268 0.00000 0.00011  -0.00008 0.00003  -0.42265
D13    -0.42265 0.00000 0.00015  -0.00022  -0.00007  -0.42272
D14       0.48816 0.00001 0.00021  -0.00005 0.00016 0.48831
D15       1.36272 0.00002 0.00032 0.00031 0.00063 1.36334
D16       0.44463 0.00001  -0.00023 0.00021  -0.00001 0.44462
D17    -2.43027  -0.00003  -0.00061  -0.00047  -0.00108  -2.43135
D18    -1.10062  -0.00004  -0.00047  -0.00041  -0.00089  -1.10151
D19       0.48792 0.00001 0.00020 0.00030 0.00050 0.48841
D20       1.36267 0.00003 0.00028 0.00046 0.00074 1.36342
D21    -0.42268 0.00000 0.00011  -0.00008 0.00003  -0.42265
D22    -2.43029  -0.00004  -0.00058  -0.00051  -0.00109  -2.43138
D23    -1.10066  -0.00004  -0.00045  -0.00040  -0.00085  -1.10151
D24       0.44465 0.00001  -0.00020 0.00013  -0.00007 0.44458
D25       2.43399  -0.00006  -0.00016  -0.00067  -0.00083 2.43317
D26    -0.44468  -0.00001 0.00009  -0.00010 0.00000  -0.44468
D27       1.10363  -0.00004  -0.00025  -0.00050  -0.00076 1.10288
D28    -1.36526 0.00002 0.00043 0.00040 0.00083  -1.36443
D29    -0.48931 0.00002 0.00015 0.00025 0.00040  -0.48891
D30       0.42265 0.00001  -0.00019 0.00012  -0.00006 0.42259
D31       0.42265 0.00001  -0.00019 0.00012  -0.00006 0.42259
D32    -0.48931 0.00002 0.00015 0.00025 0.00040  -0.48891
D33    -1.36526 0.00002 0.00043 0.00040 0.00083  -1.36443
D34       1.10363  -0.00004  -0.00025  -0.00050  -0.00076 1.10288
D35    -0.44468  -0.00001 0.00009  -0.00010 0.00000  -0.44468
D36       2.43399  -0.00006  -0.00016  -0.00067  -0.00083 2.43317
D37       0.42264 0.00001  -0.00021 0.00020  -0.00001 0.42263
D38    -1.36533 0.00003 0.00043 0.00050 0.00093  -1.36440
D39    -0.48935 0.00002 0.00015 0.00033 0.00047  -0.48888
D40    -0.44466  -0.00001 0.00012  -0.00020  -0.00007  -0.44473
D41       1.10363  -0.00004  -0.00022  -0.00060  -0.00081 1.10282
D42       2.43401  -0.00006  -0.00011  -0.00083  -0.00094 2.43307
D43       2.43401  -0.00006  -0.00011  -0.00083  -0.00094 2.43307
D44       1.10363  -0.00004  -0.00022  -0.00060  -0.00081 1.10282
D45    -0.44466  -0.00001 0.00012  -0.00020  -0.00007  -0.44473
D46    -0.48935 0.00002 0.00015 0.00033 0.00047  -0.48888
D47    -1.36533 0.00003 0.00043 0.00050 0.00093  -1.36440
D48       0.42264 0.00001  -0.00021 0.00020  -0.00001 0.42263
      Item             Value    Threshold  Converged?
Maximum Force          0.000071    0.000450    YES
RMS    Force          0.000033    0.000300    YES
Maximum Displacement    0.003496    0.001800    NO
RMS    Displacement    0.000901    0.001200    YES
Predicted change in Energy=-8.483739D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.941930 0.295950 10.570044
   2       40          0       6.996070 3.350050 10.570044
   3       40          0       5.469000 1.823000 8.413158
   4       40          0       5.469000 1.823000 12.727098
   5       8          0       6.115720 3.741179 12.383764
   6       8          0       6.996764 1.592465 11.485530
   7       8          0       3.941236 2.053535 11.485530
   8       8          0       4.822280 -0.095179 12.383764
   9       8          0       5.699527 0.295388 9.654607
   10       8          0       7.387150 2.469671 8.756428
   11       8          0       3.550850 1.176329 8.756428
   12       8          0       5.238473 3.350612 9.654607
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.319177 0.000000
   3  Zr 3.052209 3.052209 0.000000
   4  Zr 3.052327 3.052327 4.313940 0.000000
   5  O 4.459209 2.053674 4.456834 2.053177 0.000000
   6  O 3.442539 1.981721 3.438994 1.982095 2.489987
   7  O 1.981721 3.442539 3.438994 1.982095 2.895401
   8  O 2.053674 4.459209 4.456834 2.053177 4.048534
   9  O 1.981709 3.442384 1.981903 3.439032 4.415313
10  O 4.459126 2.053585 2.053124 4.456871 4.048559
11  O 2.053585 4.459126 2.053124 4.456871 5.129774
12  O 3.442384 1.981709 1.981903 3.439032 2.893164
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.090119 0.000000
   8  O 2.895401 2.489987 0.000000
   9  O 2.591816 3.087871 2.893164 0.000000
10  O 2.893076 4.415370 5.129774 2.895221 0.000000
11  O 4.415370 2.893076 4.048559 2.489899 4.048449
12  O 3.087871 2.591816 4.415313 3.089816 2.489899
               11       12
11  O 0.000000
12  O 2.895221 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.159589 -0.000041
   2       40          0       0.000000 -2.159589 -0.000041
   3       40          0       0.000000 0.000000 -2.156927
   4       40          0       0.000000 0.000000 2.157013
   5       8          0       0.899070 -1.813651 1.813679
   6       8          0    -1.243299 -0.917288 0.915445
   7       8          0       1.243299 0.917288 0.915445
   8       8          0    -0.899070 1.813651 1.813679
   9       8          0    -1.243198 0.917169 -0.915478
   10       8          0    -0.899060 -1.813609 -1.813657
   11       8          0       0.899060 1.813609 -1.813657
   12       8          0       1.243198 -0.917169 -0.915478
---------------------------------------------------------------------
Rotational constants (GHZ):    0.4039014    0.4031825    0.2293524
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1042.7920589915 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5974.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A)
               (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B)
               (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A)
               (B) (A) (B) (B) (B) (A) (A) (B)
   Virtual (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
               (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B)
               (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A)
               (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A)
               (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B)
               (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A)
               (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
               (A) (B) (A) (B) (A) (A) (A) (B)
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.
Defaulting to unpruned grid for atomic number  40.
EnCoef did    2 forward-backward iterations
SCF Done:  E(RB3LYP) =  -785.639972315    A.U. after 17 cycles
         Convg  = 0.2083D-08          -V/T =  2.2081
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5974.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.000040106 0.000050918 0.000022087
   2    40       -0.000040106 -0.000050918 0.000022087
   3    40          0.000000000 0.000000000 -0.000078182
   4    40          0.000000000 0.000000000 -0.000032794
   5       8          0.000061452 0.000001220 -0.000074432
   6       8       -0.000052685 0.000030359 0.000091332
   7       8          0.000052685 -0.000030359 0.000091332
   8       8       -0.000061452 -0.000001220 -0.000074432
   9       8       -0.000009888 -0.000004496 -0.000049570
   10       8          0.000040224 0.000073445 0.000066072
   11       8       -0.000040224 -0.000073445 0.000066072
   12       8          0.000009888 0.000004496 -0.000049570
-------------------------------------------------------------------
Cartesian Forces:  Max    0.000091332 RMS    0.000049212

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.000076376 RMS    0.000026904
Search for a local minimum.
Step number  16 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 10 11 12 13 14
                                                   15 16
DE= -1.10D-06 DEPred=-8.48D-07 R= 1.29D+00
SS=  1.41D+00  RLast= 6.40D-03 DXNew= 2.8320D+00 1.9193D-02
Trust test= 1.29D+00 RLast= 6.40D-03 DXMaxT set to 1.68D+00
ITU=  1  1  1  1  1  1  0  1  1  1  0  1  0  0  1  0
   Eigenvalues --- 0.00509 0.01250 0.01344 0.01408 0.01666
   Eigenvalues --- 0.02206 0.04158 0.04346 0.04770 0.06755
   Eigenvalues --- 0.07208 0.07614 0.08023 0.08878 0.09247
   Eigenvalues --- 0.09276 0.12525 0.13894 0.13921 0.14388
   Eigenvalues --- 0.14692 0.14737 0.14874 0.15433 0.17695
   Eigenvalues --- 0.17864 0.17891 0.21194 0.26339 0.29356
En-DIIS/RFO-DIIS IScMMF=       0 using points: 16 15 14 13 12
RFO step:  Lambda=-2.15379431D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.56242 -0.63715 0.02475 0.04627 0.00371
Iteration  1 RMS(Cart)=  0.00072613 RMS(Int)=  0.00000037
Iteration  2 RMS(Cart)=  0.00000027 RMS(Int)=  0.00000020
ClnCor:  largest displacement from symmetrization is 2.85D-12 for atom 12.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (DIIS)    (GDIIS)  (Total)
R1       3.74491 0.00001 0.00005  -0.00007  -0.00002 3.74489
R2       3.88088  -0.00006 0.00023  -0.00060  -0.00038 3.88050
R3       3.74489 0.00002 0.00001 0.00008 0.00009 3.74498
R4       3.88071  -0.00004 0.00010 0.00007 0.00017 3.88088
R5       3.88088  -0.00006 0.00023  -0.00060  -0.00038 3.88050
R6       3.74491 0.00001 0.00005  -0.00007  -0.00002 3.74489
R7       3.88071  -0.00004 0.00010 0.00007 0.00017 3.88088
R8       3.74489 0.00002 0.00001 0.00008 0.00009 3.74498
R9       3.74525  -0.00001  -0.00015 0.00073 0.00058 3.74584
R10       3.87984 0.00006  -0.00011 0.00041 0.00031 3.88015
R11       3.87984 0.00006  -0.00011 0.00041 0.00031 3.88015
R12       3.74525  -0.00001  -0.00015 0.00073 0.00058 3.74584
R13       3.87994 0.00003  -0.00001  -0.00007  -0.00008 3.87986
R14       3.74562  -0.00008 0.00014  -0.00080  -0.00066 3.74495
R15       3.74562  -0.00008 0.00014  -0.00080  -0.00066 3.74495
R16       3.87994 0.00003  -0.00001  -0.00007  -0.00008 3.87986
A1       1.32954  -0.00002 0.00000  -0.00007  -0.00007 1.32947
A2       1.78643 0.00002 0.00049 0.00041 0.00090 1.78732
A3       1.59850 0.00004 0.00051 0.00045 0.00095 1.59945
A4       1.59852 0.00004 0.00055 0.00030 0.00086 1.59938
A5       2.80305 0.00003 0.00074 0.00047 0.00121 2.80427
A6       1.32952  -0.00001  -0.00001 0.00000  -0.00001 1.32951
A7       1.32954  -0.00002 0.00000  -0.00007  -0.00007 1.32947
A8       2.80305 0.00003 0.00074 0.00047 0.00121 2.80427
A9       1.59852 0.00004 0.00055 0.00030 0.00086 1.59938
A10       1.59850 0.00004 0.00051 0.00045 0.00095 1.59945
A11       1.78643 0.00002 0.00049 0.00041 0.00090 1.78732
A12       1.32952  -0.00001  -0.00001 0.00000  -0.00001 1.32951
A13       1.60017  -0.00001  -0.00047  -0.00028  -0.00075 1.59942
A14       1.32963  -0.00003 0.00006  -0.00020  -0.00014 1.32950
A15       1.78776 0.00000  -0.00043  -0.00019  -0.00062 1.78714
A16       2.80563  -0.00006  -0.00058  -0.00073  -0.00130 2.80433
A17       1.32963  -0.00003 0.00006  -0.00020  -0.00014 1.32950
A18       1.60017  -0.00001  -0.00047  -0.00028  -0.00075 1.59942
A19       1.32960  -0.00003 0.00003  -0.00003 0.00000 1.32959
A20       1.60018 0.00000  -0.00047  -0.00031  -0.00078 1.59940
A21       2.80557  -0.00005  -0.00061  -0.00052  -0.00112 2.80445
A22       1.78776 0.00001  -0.00046  -0.00019  -0.00065 1.78711
A23       1.60018 0.00000  -0.00047  -0.00031  -0.00078 1.59940
A24       1.32960  -0.00003 0.00003  -0.00003 0.00000 1.32959
A25       1.67577 0.00002  -0.00005 0.00005 0.00000 1.67577
A26       1.75783 0.00003  -0.00004 0.00012 0.00008 1.75791
A27       1.75783 0.00003  -0.00004 0.00012 0.00008 1.75791
A28       1.67577 0.00002  -0.00005 0.00005 0.00000 1.67577
A29       1.75786 0.00002  -0.00002  -0.00002  -0.00004 1.75782
A30       1.67576 0.00001  -0.00005 0.00008 0.00003 1.67578
A31       1.67576 0.00001  -0.00005 0.00008 0.00003 1.67578
A32       1.75786 0.00002  -0.00002  -0.00002  -0.00004 1.75782
D1       0.44462 0.00002 0.00005  -0.00003 0.00003 0.44465
D2    -1.10151  -0.00001  -0.00041  -0.00023  -0.00064  -1.10214
D3    -2.43135  -0.00001  -0.00049  -0.00032  -0.00081  -2.43216
D4    -0.42272 0.00000  -0.00007 0.00012 0.00005  -0.42266
D5       1.36334 0.00001 0.00030 0.00047 0.00077 1.36411
D6       0.48831 0.00000 0.00006 0.00043 0.00049 0.48880
D7    -1.10151  -0.00002  -0.00039  -0.00021  -0.00060  -1.10212
D8    -2.43138 0.00000  -0.00050  -0.00020  -0.00070  -2.43208
D9       0.44458 0.00002 0.00002 0.00016 0.00017 0.44476
D10       1.36342 0.00000 0.00037 0.00012 0.00049 1.36391
D11       0.48841 0.00000 0.00024  -0.00017 0.00007 0.48848
D12    -0.42265  -0.00001  -0.00001  -0.00019  -0.00020  -0.42285
D13    -0.42272 0.00000  -0.00007 0.00012 0.00005  -0.42266
D14       0.48831 0.00000 0.00006 0.00043 0.00049 0.48880
D15       1.36334 0.00001 0.00030 0.00047 0.00077 1.36411
D16       0.44462 0.00002 0.00005  -0.00003 0.00003 0.44465
D17    -2.43135  -0.00001  -0.00049  -0.00032  -0.00081  -2.43216
D18    -1.10151  -0.00001  -0.00041  -0.00023  -0.00064  -1.10214
D19       0.48841 0.00000 0.00024  -0.00017 0.00007 0.48848
D20       1.36342 0.00000 0.00037 0.00012 0.00049 1.36391
D21    -0.42265  -0.00001  -0.00001  -0.00019  -0.00020  -0.42285
D22    -2.43138 0.00000  -0.00050  -0.00020  -0.00070  -2.43208
D23    -1.10151  -0.00002  -0.00039  -0.00021  -0.00060  -1.10212
D24       0.44458 0.00002 0.00002 0.00016 0.00017 0.44476
D25       2.43317  -0.00005  -0.00044  -0.00069  -0.00113 2.43204
D26    -0.44468  -0.00001  -0.00003  -0.00014  -0.00017  -0.44485
D27       1.10288  -0.00002  -0.00041  -0.00043  -0.00084 1.10204
D28    -1.36443 0.00001 0.00035 0.00026 0.00061  -1.36382
D29    -0.48891 0.00001 0.00020 0.00016 0.00036  -0.48855
D30       0.42259 0.00001 0.00002 0.00014 0.00016 0.42275
D31       0.42259 0.00001 0.00002 0.00014 0.00016 0.42275
D32    -0.48891 0.00001 0.00020 0.00016 0.00036  -0.48855
D33    -1.36443 0.00001 0.00035 0.00026 0.00061  -1.36382
D34       1.10288  -0.00002  -0.00041  -0.00043  -0.00084 1.10204
D35    -0.44468  -0.00001  -0.00003  -0.00014  -0.00017  -0.44485
D36       2.43317  -0.00005  -0.00044  -0.00069  -0.00113 2.43204
D37       0.42263 0.00001 0.00005  -0.00004 0.00002 0.42264
D38    -1.36440 0.00000 0.00041 0.00008 0.00049  -1.36391
D39    -0.48888 0.00000 0.00024 0.00001 0.00025  -0.48863
D40    -0.44473  -0.00001  -0.00008 0.00010 0.00002  -0.44471
D41       1.10282  -0.00002  -0.00045  -0.00019  -0.00064 1.10218
D42       2.43307  -0.00004  -0.00051  -0.00029  -0.00079 2.43228
D43       2.43307  -0.00004  -0.00051  -0.00029  -0.00079 2.43228
D44       1.10282  -0.00002  -0.00045  -0.00019  -0.00064 1.10218
D45    -0.44473  -0.00001  -0.00008 0.00010 0.00002  -0.44471
D46    -0.48888 0.00000 0.00024 0.00001 0.00025  -0.48863
D47    -1.36440 0.00000 0.00041 0.00008 0.00049  -1.36391
D48       0.42263 0.00001 0.00005  -0.00004 0.00002 0.42264
      Item             Value    Threshold  Converged?
Maximum Force          0.000076    0.000450    YES
RMS    Force          0.000027    0.000300    YES
Maximum Displacement    0.002972    0.001800    NO
RMS    Displacement    0.000726    0.001200    YES
Predicted change in Energy=-4.374406D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.942915 0.296932 10.570180
   2       40          0       6.995085 3.349068 10.570180
   3       40          0       5.469000 1.823000 8.411585
   4       40          0       5.469000 1.823000 12.728372
   5       8          0       6.115568 3.740984 12.383908
   6       8          0       6.996002 1.591944 11.486524
   7       8          0       3.941998 2.054056 11.486524
   8       8          0       4.822432 -0.094984 12.383908
   9       8          0       5.700027 0.295611 9.653710
   10       8          0       7.387092 2.469644 8.756200
   11       8          0       3.550908 1.176356 8.756200
   12       8          0       5.237973 3.350389 9.653710
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.316396 0.000000
   3  Zr 3.052434 3.052434 0.000000
   4  Zr 3.052149 3.052149 4.316787 0.000000
   5  O 4.457748 2.053474 4.458257 2.053136 0.000000
   6  O 3.440651 1.981709 3.440984 1.981744 2.489745
   7  O 1.981709 3.440651 3.440984 1.981744 2.894033
   8  O 2.053474 4.457748 4.458257 2.053136 4.048067
   9  O 1.981757 3.441030 1.982212 3.440907 4.415568
10  O 4.457977 2.053675 2.053286 4.458181 4.048869
11  O 2.053675 4.457977 2.053286 4.458181 5.129820
12  O 3.441030 1.981757 1.982212 3.440907 2.894256
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.088767 0.000000
   8  O 2.894033 2.489745 0.000000
   9  O 2.592149 3.089013 2.894256 0.000000
10  O 2.894474 4.415434 5.129820 2.894499 0.000000
11  O 4.415434 2.894474 4.048869 2.489970 4.048320
12  O 3.089013 2.592149 4.415568 3.089524 2.489970
               11       12
11  O 0.000000
12  O 2.894499 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.158198 -0.000099
   2       40          0       0.000000 -2.158198 -0.000099
   3       40          0       0.000000 0.000000 2.158496
   4       40          0       0.000000 0.000000 -2.158291
   5       8          0    -0.899036 -1.813407 -1.813826
   6       8          0       1.243129 -0.916379 -0.916443
   7       8          0    -1.243129 0.916379 -0.916443
   8       8          0       0.899036 1.813407 -1.813826
   9       8          0       1.243393 0.916659 0.916371
   10       8          0       0.899040 -1.813547 1.813881
   11       8          0    -0.899040 1.813547 1.813881
   12       8          0    -1.243393 -0.916659 0.916371
---------------------------------------------------------------------
Rotational constants (GHZ):    0.4035687    0.4034958    0.2293462
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 82 symmetry adapted basis functions of A symmetry.
There are 78 symmetry adapted basis functions of B symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
160 basis functions, 316 primitive gaussians, 168 cartesian basis functions
56 alpha electrons    56 beta electrons
   nuclear repulsion energy    1042.7766163205 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+00 NAtFMM= 50 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5974.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 160 RedAO= T  NBF= 82 78
NBsUse= 160 1.00D-06 NBFU= 82 78
Defaulting to unpruned grid for atomic number  40.
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
   Occupied  (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A)
               (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B)
               (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A)
               (B) (A) (B) (B) (B) (A) (A) (B)
   Virtual (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A)
               (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B)
               (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A)
               (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A)
               (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B)
               (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
               (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
               (A) (B) (A) (B) (A) (A) (A) (B)
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.
Defaulting to unpruned grid for atomic number  40.
EnCoef did    2 forward-backward iterations
SCF Done:  E(RB3LYP) =  -785.639972673    A.U. after 17 cycles
         Convg  = 0.2062D-08          -V/T =  2.2081
2 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 1596 NPrTT= 6870 LenC2= 1547 LenP2D= 5974.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  40.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    40          0.000019203 -0.000012310 -0.000054919
   2    40       -0.000019203 0.000012310 -0.000054919
   3    40          0.000000000 0.000000000 0.000158472
   4    40          0.000000000 0.000000000 0.000115815
   5       8          0.000050470 0.000054944 -0.000034459
   6       8          0.000052534 -0.000015067 -0.000017291
   7       8       -0.000052534 0.000015067 -0.000017291
   8       8       -0.000050470 -0.000054944 -0.000034459
   9       8       -0.000039196 0.000090998 -0.000084639
   10       8       -0.000044676 0.000018525 0.000054165
   11       8          0.000044676 -0.000018525 0.000054165
   12       8          0.000039196 -0.000090998 -0.000084639
-------------------------------------------------------------------
Cartesian Forces:  Max    0.000158472 RMS    0.000055324

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal  Forces:  Max    0.000108354 RMS    0.000024830
Search for a local minimum.
Step number  17 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 10 11 12 13 14
                                                   15 16 17
DE= -3.58D-07 DEPred=-4.37D-07 R= 8.17D-01
Trust test= 8.17D-01 RLast= 5.48D-03 DXMaxT set to 1.68D+00
ITU=  0  1  1  1  1  1  1  0  1  1  1  0  1  0  0  1  0
   Eigenvalues --- 0.00509 0.01255 0.01332 0.01408 0.01666
   Eigenvalues --- 0.01712 0.04235 0.04347 0.04895 0.06755
   Eigenvalues --- 0.07149 0.08024 0.08268 0.08878 0.09248
   Eigenvalues --- 0.10601 0.11410 0.13894 0.13921 0.14506
   Eigenvalues --- 0.14692 0.14737 0.14804 0.17638 0.17694
   Eigenvalues --- 0.17857 0.18213 0.22070 0.25844 0.29038
En-DIIS/RFO-DIIS IScMMF=       0 using points: 17 16 15 14 13
RFO step:  Lambda=-1.47765389D-07.
DidBck=F Rises=F RFO-DIIS coefs: 0.68072 0.93889 -1.13039 0.41802 0.09275
Iteration  1 RMS(Cart)=  0.00013948 RMS(Int)=  0.00000019
Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000019
ClnCor:  largest displacement from symmetrization is 1.48D-12 for atom    8.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (DIIS)    (GDIIS)  (Total)
R1       3.74489 0.00002 0.00012 0.00009 0.00022 3.74510
R2       3.88050  -0.00001  -0.00004  -0.00009  -0.00014 3.88037
R3       3.74498  -0.00001 0.00004 0.00009 0.00012 3.74510
R4       3.88088  -0.00006  -0.00041  -0.00011  -0.00052 3.88037
R5       3.88050  -0.00001  -0.00004  -0.00009  -0.00014 3.88037
R6       3.74489 0.00002 0.00012 0.00009 0.00022 3.74510
R7       3.88088  -0.00006  -0.00041  -0.00011  -0.00052 3.88037
R8       3.74498  -0.00001 0.00004 0.00009 0.00012 3.74510
R9       3.74584  -0.00011  -0.00059  -0.00009  -0.00067 3.74516
R10       3.88015  -0.00002 0.00001 0.00009 0.00010 3.88025
R11       3.88015  -0.00002 0.00001 0.00009 0.00010 3.88025
R12       3.74584  -0.00011  -0.00059  -0.00009  -0.00067 3.74516
R13       3.87986 0.00007 0.00028 0.00011 0.00039 3.88025
R14       3.74495 0.00005 0.00025  -0.00004 0.00021 3.74516
R15       3.74495 0.00005 0.00025  -0.00004 0.00021 3.74516
R16       3.87986 0.00007 0.00028 0.00011 0.00039 3.88025
A1       1.32947 0.00000  -0.00004 0.00003  -0.00001 1.32946
A2       1.78732 0.00000 0.00006  -0.00005 0.00001 1.78734
A3       1.59945 0.00000 0.00007  -0.00007 0.00000 1.59946
A4       1.59938 0.00002 0.00015  -0.00007 0.00009 1.59947
A5       2.80427 0.00000 0.00008  -0.00005 0.00003 2.80429
A6       1.32951  -0.00002  -0.00008 0.00003  -0.00005 1.32946
A7       1.32947 0.00000  -0.00004 0.00003  -0.00001 1.32946
A8       2.80427 0.00000 0.00008  -0.00005 0.00003 2.80429
A9       1.59938 0.00002 0.00015  -0.00007 0.00009 1.59947
A10       1.59945 0.00000 0.00007  -0.00007 0.00000 1.59946
A11       1.78732 0.00000 0.00006  -0.00005 0.00001 1.78734
A12       1.32951  -0.00002  -0.00008 0.00003  -0.00005 1.32946
A13       1.59942 0.00001 0.00013  -0.00010 0.00002 1.59945
A14       1.32950  -0.00001  -0.00004 0.00002  -0.00002 1.32947
A15       1.78714 0.00002 0.00019  -0.00002 0.00017 1.78730
A16       2.80433 0.00000 0.00010  -0.00013  -0.00003 2.80429
A17       1.32950  -0.00001  -0.00004 0.00002  -0.00002 1.32947
A18       1.59942 0.00001 0.00013  -0.00010 0.00002 1.59945
A19       1.32959  -0.00002  -0.00013 0.00001  -0.00012 1.32947
A20       1.59940 0.00000 0.00015  -0.00010 0.00004 1.59945
A21       2.80445  -0.00003  -0.00001  -0.00014  -0.00015 2.80430
A22       1.78711 0.00000 0.00019  -0.00001 0.00018 1.78729
A23       1.59940 0.00000 0.00015  -0.00010 0.00004 1.59945
A24       1.32959  -0.00002  -0.00013 0.00001  -0.00012 1.32947
A25       1.67577 0.00001 0.00002 0.00002 0.00004 1.67581
A26       1.75791 0.00000  -0.00003 0.00001  -0.00002 1.75790
A27       1.75791 0.00000  -0.00003 0.00001  -0.00002 1.75790
A28       1.67577 0.00001 0.00002 0.00002 0.00004 1.67581
A29       1.75782 0.00002 0.00005 0.00002 0.00007 1.75790
A30       1.67578 0.00001 0.00000 0.00002 0.00002 1.67580
A31       1.67578 0.00001 0.00000 0.00002 0.00002 1.67580
A32       1.75782 0.00002 0.00005 0.00002 0.00007 1.75790
D1       0.44465 0.00001 0.00021  -0.00008 0.00014 0.44478
D2    -1.10214  -0.00001 0.00007  -0.00003 0.00005  -1.10209
D3    -2.43216 0.00001 0.00014  -0.00004 0.00010  -2.43206
D4    -0.42266  -0.00001  -0.00020 0.00009  -0.00011  -0.42278
D5       1.36411  -0.00001  -0.00018 0.00006  -0.00012 1.36399
D6       0.48880 0.00000  -0.00026 0.00007  -0.00019 0.48861
D7    -1.10212 0.00001 0.00007  -0.00003 0.00004  -1.10208
D8    -2.43208 0.00000 0.00007  -0.00005 0.00003  -2.43205
D9       0.44476 0.00000 0.00011  -0.00009 0.00003 0.44478
D10       1.36391 0.00001 0.00002 0.00007 0.00009 1.36399
D11       0.48848 0.00000 0.00008 0.00008 0.00017 0.48865
D12    -0.42285 0.00001  -0.00003 0.00010 0.00007  -0.42278
D13    -0.42266  -0.00001  -0.00020 0.00009  -0.00011  -0.42278
D14       0.48880 0.00000  -0.00026 0.00007  -0.00019 0.48861
D15       1.36411  -0.00001  -0.00018 0.00006  -0.00012 1.36399
D16       0.44465 0.00001 0.00021  -0.00008 0.00014 0.44478
D17    -2.43216 0.00001 0.00014  -0.00004 0.00010  -2.43206
D18    -1.10214  -0.00001 0.00007  -0.00003 0.00005  -1.10209
D19       0.48848 0.00000 0.00008 0.00008 0.00017 0.48865
D20       1.36391 0.00001 0.00002 0.00007 0.00009 1.36399
D21    -0.42285 0.00001  -0.00003 0.00010 0.00007  -0.42278
D22    -2.43208 0.00000 0.00007  -0.00005 0.00003  -2.43205
D23    -1.10212 0.00001 0.00007  -0.00003 0.00004  -1.10208
D24       0.44476 0.00000 0.00011  -0.00009 0.00003 0.44478
D25       2.43204 0.00000 0.00001 0.00001 0.00001 2.43205
D26    -0.44485 0.00000  -0.00006 0.00011 0.00005  -0.44480
D27       1.10204 0.00001 0.00002 0.00001 0.00003 1.10207
D28    -1.36382  -0.00001  -0.00006  -0.00009  -0.00015  -1.36397
D29    -0.48855  -0.00001 0.00001  -0.00008  -0.00007  -0.48862
D30       0.42275 0.00000 0.00010  -0.00008 0.00002 0.42277
D31       0.42275 0.00000 0.00010  -0.00008 0.00002 0.42277
D32    -0.48855  -0.00001 0.00001  -0.00008  -0.00007  -0.48862
D33    -1.36382  -0.00001  -0.00006  -0.00009  -0.00015  -1.36397
D34       1.10204 0.00001 0.00002 0.00001 0.00003 1.10207
D35    -0.44485 0.00000  -0.00006 0.00011 0.00005  -0.44480
D36       2.43204 0.00000 0.00001 0.00001 0.00001 2.43205
D37       0.42264 0.00001 0.00020  -0.00007 0.00012 0.42277
D38    -1.36391 0.00001 0.00004  -0.00009  -0.00005  -1.36396
D39    -0.48863 0.00000 0.00010  -0.00008 0.00002  -0.48861
D40    -0.44471 0.00000  -0.00018 0.00010  -0.00008  -0.44479
D41       1.10218  -0.00001  -0.00011 0.00000  -0.00011 1.10208
D42       2.43228  -0.00003  -0.00021  -0.00001  -0.00022 2.43205
D43       2.43228  -0.00003  -0.00021  -0.00001  -0.00022 2.43205
D44       1.10218  -0.00001  -0.00011 0.00000  -0.00011 1.10208
D45    -0.44471 0.00000  -0.00018 0.00010  -0.00008  -0.44479
D46    -0.48863 0.00000 0.00010  -0.00008 0.00002  -0.48861
D47    -1.36391 0.00001 0.00004  -0.00009  -0.00005  -1.36396
D48       0.42264 0.00001 0.00020  -0.00007 0.00012 0.42277
      Item             Value    Threshold  Converged?
Maximum Force          0.000108    0.000450    YES
RMS    Force          0.000025    0.000300    YES
Maximum Displacement    0.000399    0.001800    YES
RMS    Displacement    0.000139    0.001200    YES
Predicted change in Energy=-1.678102D-07
Optimization completed.
-- Stationary point found.
                        ----------------------------
                        ! Optimized Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,7)                1.9817       -DE/DX = 0.0                !
! R2 R(1,8)                2.0535       -DE/DX = 0.0                !
! R3 R(1,9)                1.9818       -DE/DX = 0.0                !
! R4 R(1,11)                2.0537       -DE/DX = -0.0001             !
! R5 R(2,5)                2.0535       -DE/DX = 0.0                !
! R6 R(2,6)                1.9817       -DE/DX = 0.0                !
! R7 R(2,10)                2.0537       -DE/DX = -0.0001             !
! R8 R(2,12)                1.9818       -DE/DX = 0.0                !
! R9 R(3,9)                1.9822       -DE/DX = -0.0001             !
! R10 R(3,10)                2.0533       -DE/DX = 0.0                !
! R11 R(3,11)                2.0533       -DE/DX = 0.0                !
! R12 R(3,12)                1.9822       -DE/DX = -0.0001             !
! R13 R(4,5)                2.0531       -DE/DX = 0.0001             !
! R14 R(4,6)                1.9817       -DE/DX = 0.0001             !
! R15 R(4,7)                1.9817       -DE/DX = 0.0001             !
! R16 R(4,8)                2.0531       -DE/DX = 0.0001             !
! A1 A(7,1,8)             76.173       -DE/DX = 0.0                !
! A2 A(7,1,9)             102.4061       -DE/DX = 0.0                !
! A3 A(7,1,11)             91.6419       -DE/DX = 0.0                !
! A4 A(8,1,9)             91.6377       -DE/DX = 0.0                !
! A5 A(8,1,11)          160.6727       -DE/DX = 0.0                !
! A6 A(9,1,11)             76.1754       -DE/DX = 0.0                !
! A7 A(5,2,6)             76.173       -DE/DX = 0.0                !
! A8 A(5,2,10)          160.6727       -DE/DX = 0.0                !
! A9 A(5,2,12)             91.6377       -DE/DX = 0.0                !
! A10 A(6,2,10)             91.6419       -DE/DX = 0.0                !
! A11 A(6,2,12)          102.4061       -DE/DX = 0.0                !
! A12 A(10,2,12)          76.1754       -DE/DX = 0.0                !
! A13 A(9,3,10)             91.6401       -DE/DX = 0.0                !
! A14 A(9,3,11)             76.1745       -DE/DX = 0.0                !
! A15 A(9,3,12)          102.3953       -DE/DX = 0.0                !
! A16 A(10,3,11)          160.676       -DE/DX = 0.0                !
! A17 A(10,3,12)          76.1745       -DE/DX = 0.0                !
! A18 A(11,3,12)          91.6401       -DE/DX = 0.0                !
! A19 A(5,4,6)             76.18          -DE/DX = 0.0                !
! A20 A(5,4,7)             91.639       -DE/DX = 0.0                !
! A21 A(5,4,8)             160.683       -DE/DX = 0.0                !
! A22 A(6,4,7)             102.3941       -DE/DX = 0.0                !
! A23 A(6,4,8)             91.639       -DE/DX = 0.0                !
! A24 A(7,4,8)             76.18          -DE/DX = 0.0                !
! A25 A(2,5,4)             96.0143       -DE/DX = 0.0                !
! A26 A(2,6,4)             100.7209       -DE/DX = 0.0                !
! A27 A(1,7,4)             100.7209       -DE/DX = 0.0                !
! A28 A(1,8,4)             96.0143       -DE/DX = 0.0                !
! A29 A(1,9,3)             100.7158       -DE/DX = 0.0                !
! A30 A(2,10,3)             96.0153       -DE/DX = 0.0                !
! A31 A(1,11,3)             96.0153       -DE/DX = 0.0                !
! A32 A(2,12,3)          100.7158       -DE/DX = 0.0                !
! D1 D(8,1,7,4)          25.4763       -DE/DX = 0.0                !
! D2 D(9,1,7,4)          -63.1481       -DE/DX = 0.0                !
! D3 D(11,1,7,4)       -139.3526       -DE/DX = 0.0                !
! D4 D(7,1,8,4)          -24.2169       -DE/DX = 0.0                !
! D5 D(9,1,8,4)          78.1578       -DE/DX = 0.0                !
! D6 D(11,1,8,4)          28.0063       -DE/DX = 0.0                !
! D7 D(7,1,9,3)          -63.1467       -DE/DX = 0.0                !
! D8 D(8,1,9,3)          -139.3478       -DE/DX = 0.0                !
! D9 D(11,1,9,3)          25.4827       -DE/DX = 0.0                !
! D10 D(7,1,11,3)          78.146       -DE/DX = 0.0                !
! D11 D(8,1,11,3)          27.9881       -DE/DX = 0.0                !
! D12 D(9,1,11,3)          -24.2276       -DE/DX = 0.0                !
! D13 D(6,2,5,4)          -24.2169       -DE/DX = 0.0                !
! D14 D(10,2,5,4)          28.0063       -DE/DX = 0.0                !
! D15 D(12,2,5,4)          78.1578       -DE/DX = 0.0                !
! D16 D(5,2,6,4)          25.4763       -DE/DX = 0.0                !
! D17 D(10,2,6,4)       -139.3526       -DE/DX = 0.0                !
! D18 D(12,2,6,4)          -63.1481       -DE/DX = 0.0                !
! D19 D(5,2,10,3)          27.9881       -DE/DX = 0.0                !
! D20 D(6,2,10,3)          78.146       -DE/DX = 0.0                !
! D21 D(12,2,10,3)       -24.2276       -DE/DX = 0.0                !
! D22 D(5,2,12,3)       -139.3478       -DE/DX = 0.0                !
! D23 D(6,2,12,3)          -63.1467       -DE/DX = 0.0                !
! D24 D(10,2,12,3)          25.4827       -DE/DX = 0.0                !
! D25 D(10,3,9,1)          139.3455       -DE/DX = 0.0                !
! D26 D(11,3,9,1)          -25.488       -DE/DX = 0.0                !
! D27 D(12,3,9,1)          63.1421       -DE/DX = 0.0                !
! D28 D(9,3,10,2)          -78.1411       -DE/DX = 0.0                !
! D29 D(11,3,10,2)       -27.9917       -DE/DX = 0.0                !
! D30 D(12,3,10,2)          24.2218       -DE/DX = 0.0                !
! D31 D(9,3,11,1)          24.2218       -DE/DX = 0.0                !
! D32 D(10,3,11,1)       -27.9917       -DE/DX = 0.0                !
! D33 D(12,3,11,1)       -78.1411       -DE/DX = 0.0                !
! D34 D(9,3,12,2)          63.1421       -DE/DX = 0.0                !
! D35 D(10,3,12,2)       -25.488       -DE/DX = 0.0                !
! D36 D(11,3,12,2)       139.3455       -DE/DX = 0.0                !
! D37 D(6,4,5,2)          24.2157       -DE/DX = 0.0                !
! D38 D(7,4,5,2)          -78.1461       -DE/DX = 0.0                !
! D39 D(8,4,5,2)          -27.9965       -DE/DX = 0.0                !
! D40 D(5,4,6,2)          -25.48          -DE/DX = 0.0                !
! D41 D(7,4,6,2)          63.1505       -DE/DX = 0.0                !
! D42 D(8,4,6,2)          139.3592       -DE/DX = 0.0                !
! D43 D(5,4,7,1)          139.3592       -DE/DX = 0.0                !
! D44 D(6,4,7,1)          63.1505       -DE/DX = 0.0                !
! D45 D(8,4,7,1)          -25.48          -DE/DX = 0.0                !
! D46 D(5,4,8,1)          -27.9965       -DE/DX = 0.0                !
! D47 D(6,4,8,1)          -78.1461       -DE/DX = 0.0                !
! D48 D(7,4,8,1)          24.2157       -DE/DX = 0.0                !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       3.942915 0.296932 10.570180
   2       40          0       6.995085 3.349068 10.570180
   3       40          0       5.469000 1.823000 8.411585
   4       40          0       5.469000 1.823000 12.728372
   5       8          0       6.115568 3.740984 12.383908
   6       8          0       6.996002 1.591944 11.486524
   7       8          0       3.941998 2.054056 11.486524
   8       8          0       4.822432 -0.094984 12.383908
   9       8          0       5.700027 0.295611 9.653710
   10       8          0       7.387092 2.469644 8.756200
   11       8          0       3.550908 1.176356 8.756200
   12       8          0       5.237973 3.350389 9.653710
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zr 0.000000
   2  Zr 4.316396 0.000000
   3  Zr 3.052434 3.052434 0.000000
   4  Zr 3.052149 3.052149 4.316787 0.000000
   5  O 4.457748 2.053474 4.458257 2.053136 0.000000
   6  O 3.440651 1.981709 3.440984 1.981744 2.489745
   7  O 1.981709 3.440651 3.440984 1.981744 2.894033
   8  O 2.053474 4.457748 4.458257 2.053136 4.048067
   9  O 1.981757 3.441030 1.982212 3.440907 4.415568
10  O 4.457977 2.053675 2.053286 4.458181 4.048869
11  O 2.053675 4.457977 2.053286 4.458181 5.129820
12  O 3.441030 1.981757 1.982212 3.440907 2.894256
                  6       7       8       9       10
   6  O 0.000000
   7  O 3.088767 0.000000
   8  O 2.894033 2.489745 0.000000
   9  O 2.592149 3.089013 2.894256 0.000000
10  O 2.894474 4.415434 5.129820 2.894499 0.000000
11  O 4.415434 2.894474 4.048869 2.489970 4.048320
12  O 3.089013 2.592149 4.415568 3.089524 2.489970
               11       12
11  O 0.000000
12  O 2.894499 0.000000
Stoichiometry O8Zr4
Framework group  C2[C2(ZrZr),X(O8Zr2)]
Deg. of freedom 15
Full point group                C2    NOp 2
Largest Abelian subgroup       C2    NOp 2
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       40          0       0.000000 2.158198 -0.000099
   2       40          0       0.000000 -2.158198 -0.000099
   3       40          0       0.000000 0.000000 2.158496
   4       40          0       0.000000 0.000000 -2.158291
   5       8          0    -0.899036 -1.813407 -1.813826
   6       8          0       1.243129 -0.916379 -0.916443
   7       8          0    -1.243129 0.916379 -0.916443
   8       8          0       0.899036 1.813407 -1.813826
   9       8          0       1.243393 0.916659 0.916371
   10       8          0       0.899040 -1.813547 1.813881
   11       8          0    -0.899040 1.813547 1.813881
   12       8          0    -1.243393 -0.916659 0.916371
---------------------------------------------------------------------
Rotational constants (GHZ):    0.4035687    0.4034958    0.2293462

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

         Population analysis using the SCF density.

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

Orbital symmetries:
   Occupied  (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A)
               (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B)
               (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A)
               (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
               (B) (A) (B) (B) (B) (A) (A) (B)
   Virtual (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A)
               (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B)
               (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A)
               (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B)
               (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A)
               (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B)
               (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
               (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B)
               (A) (B) (B) (A) (A) (A) (B) (A)
The electronic state is 1-A.
Alpha  occ. eigenvalues --  -19.02054 -19.02046 -19.02046 -19.02044 -18.99040
Alpha  occ. eigenvalues --  -18.99034 -18.99034 -18.99007  -2.05273  -2.05034
Alpha  occ. eigenvalues -- -2.05033  -2.04791  -1.27729  -1.27665  -1.27380
Alpha  occ. eigenvalues -- -1.27380  -1.25637  -1.24967  -1.24965  -1.24680
Alpha  occ. eigenvalues -- -1.24549  -1.24461  -1.24459  -1.23425  -0.88247
Alpha  occ. eigenvalues -- -0.87524  -0.86977  -0.86748  -0.86747  -0.84441
Alpha  occ. eigenvalues -- -0.84437  -0.81795  -0.39030  -0.36694  -0.36429
Alpha  occ. eigenvalues -- -0.36428  -0.36111  -0.34940  -0.34039  -0.33292
Alpha  occ. eigenvalues -- -0.33251  -0.33250  -0.32168  -0.32164  -0.31306
Alpha  occ. eigenvalues -- -0.30677  -0.30677  -0.28201  -0.26600  -0.25913
Alpha  occ. eigenvalues -- -0.25913  -0.25738  -0.24339  -0.24122  -0.23161
Alpha  occ. eigenvalues -- -0.23160
Alpha virt. eigenvalues -- -0.08598  -0.08597  -0.08033  -0.07994  -0.04078
Alpha virt. eigenvalues -- -0.04078  -0.03350  -0.03200  -0.02354  -0.01432
Alpha virt. eigenvalues -- -0.01220  -0.00965  -0.00963 0.00566 0.00578
Alpha virt. eigenvalues -- 0.00578 0.00749 0.01500 0.01500 0.04040
Alpha virt. eigenvalues -- 0.04041 0.04342 0.04545 0.04870 0.05397
Alpha virt. eigenvalues -- 0.05960 0.05960 0.06497 0.06885 0.06886
Alpha virt. eigenvalues -- 0.07220 0.07977 0.12501 0.15631 0.15640
Alpha virt. eigenvalues -- 0.17784 0.19327 0.19564 0.20508 0.20509
Alpha virt. eigenvalues -- 0.22672 0.23368 0.23371 0.24829 0.24832
Alpha virt. eigenvalues -- 0.24921 0.25240 0.26234 0.26275 0.27945
Alpha virt. eigenvalues -- 0.27945 0.29736 0.31905 0.32649 0.32649
Alpha virt. eigenvalues -- 0.33502 0.34883 0.34883 0.35346 0.35427
Alpha virt. eigenvalues -- 0.35676 0.35751 0.35752 0.39075 0.43881
Alpha virt. eigenvalues -- 0.48149 0.48149 0.66300 1.34925 1.45477
Alpha virt. eigenvalues -- 1.48791 1.52528 1.52529 1.57169 1.61628
Alpha virt. eigenvalues -- 1.61628 1.62576 1.65502 1.65507 1.65812
Alpha virt. eigenvalues -- 1.66716 1.70855 1.71307 1.71309 1.73610
Alpha virt. eigenvalues -- 1.74378 1.76259 1.76263 1.78125 1.87110
Alpha virt. eigenvalues -- 1.89425 1.89428 2.78479 2.85835 2.85841
Alpha virt. eigenvalues -- 2.87019 2.93995 3.02147 3.07257 3.07273
Alpha virt. eigenvalues -- 3.28872 4.59537 5.23534 5.23611
      Condensed to atoms (all electrons):
            1       2       3       4       5       6
   1  Zr  10.866732  -0.185904  -0.340270  -0.339505  -0.013443  -0.042623
   2  Zr  -0.185904  10.866732  -0.340270  -0.339505 0.252530 0.278540
   3  Zr  -0.340270  -0.340270  10.867543  -0.185913  -0.013405  -0.042683
   4  Zr  -0.339505  -0.339505  -0.185913  10.865990 0.252577 0.278435
   5  O -0.013443 0.252530  -0.013405 0.252577 8.088978  -0.015091
   6  O -0.042623 0.278540  -0.042683 0.278435  -0.015091 8.053318
   7  O 0.278540  -0.042623  -0.042683 0.278435  -0.002259  -0.000284
   8  O 0.252530  -0.013443  -0.013405 0.252577  -0.000040  -0.002259
   9  O 0.278571  -0.042642 0.278498  -0.042644 0.000001  -0.003388
10  O -0.013430 0.252540 0.252641  -0.013417  -0.000039  -0.002257
11  O 0.252540  -0.013430 0.252641  -0.013417 0.000000 0.000001
12  O -0.042642 0.278571 0.278498  -0.042644  -0.002258  -0.000283
            7       8       9       10       11       12
   1  Zr 0.278540 0.252530 0.278571  -0.013430 0.252540  -0.042642
   2  Zr  -0.042623  -0.013443  -0.042642 0.252540  -0.013430 0.278571
   3  Zr  -0.042683  -0.013405 0.278498 0.252641 0.252641 0.278498
   4  Zr 0.278435 0.252577  -0.042644  -0.013417  -0.013417  -0.042644
   5  O -0.002259  -0.000040 0.000001  -0.000039 0.000000  -0.002258
   6  O -0.000284  -0.002259  -0.003388  -0.002257 0.000001  -0.000283
   7  O 8.053318  -0.015091  -0.000283 0.000001  -0.002257  -0.003388
   8  O -0.015091 8.088978  -0.002258 0.000000  -0.000039 0.000001
   9  O -0.000283  -0.002258 8.053118  -0.002257  -0.015085  -0.000284
10  O 0.000001 0.000000  -0.002257 8.088843  -0.000040  -0.015085
11  O -0.002257  -0.000039  -0.015085  -0.000040 8.088843  -0.002257
12  O -0.003388 0.000001  -0.000284  -0.015085  -0.002257 8.053118
Mulliken atomic charges:
            1
   1  Zr 1.048904
   2  Zr 1.048904
   3  Zr 1.048809
   4  Zr 1.049030
   5  O -0.547550
   6  O -0.501426
   7  O -0.501426
   8  O -0.547550
   9  O -0.501346
10  O -0.547501
11  O -0.547501
12  O -0.501346
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
            1
   1  Zr 1.048904
   2  Zr 1.048904
   3  Zr 1.048809
   4  Zr 1.049030
   5  O -0.547550
   6  O -0.501426
   7  O -0.501426
   8  O -0.547550
   9  O -0.501346
10  O -0.547501
11  O -0.547501
12  O -0.501346
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au):  <R**2>=          2280.2486
Charge=             0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=             0.0000 Y=             0.0000 Z=          -0.0004  Tot=             0.0004
Quadrupole moment (field-independent basis, Debye-Ang):
XX=          -149.1295 YY=          -106.3646 ZZ=          -106.3686
XY=          -0.0029 XZ=             0.0000 YZ=             0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=          -28.5086 YY=          14.2563 ZZ=          14.2523
XY=          -0.0029 XZ=             0.0000 YZ=             0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             0.0000  YYY=             0.0000  ZZZ=             0.0144  XYY=             0.0000
  XXY=             0.0000  XXZ=          -0.0073  XZZ=             0.0000  YZZ=             0.0000
  YYZ=          -0.0224  XYZ=          36.6817
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=          -548.2043 YYYY=       -1445.6848 ZZZZ=       -1446.0182 XXXY=          -0.0252
XXXZ=             0.0000 YYYX=          -0.0159 YYYZ=             0.0000 ZZZX=             0.0000
ZZZY=             0.0000 XXYY=          -422.5367 XXZZ=          -422.6093 YYZZ=          -774.0477
XXYZ=             0.0000 YYXZ=             0.0000 ZZXY=          -0.0035
N-N= 1.042776616320D+03 E-N=-3.874600160799D+03  KE= 6.503001467131D+02
Symmetry A KE= 3.228826141730D+02
Symmetry B KE= 3.274175325401D+02
1|1|UNPC-BCYHHNSMOI80YKG|FOpt|RB3LYP|GenECP|O8Zr4|ADMINISTRATOR|27-Dec
-2015|0||# opt b3lyp/genecp geom=connectivity||Title Card Required||0,
1|Zr,3.9429153603,0.2969316406,10.5701801956|Zr,6.9950846397,3.3490683
594,10.5701801956|Zr,5.469,1.823,8.4115850788|Zr,5.469,1.823,12.728372
4186|O,6.1155679124,3.7409835036,12.3839075449|O,6.9960016477,1.591944
2323,11.4865241058|O,3.9419983523,2.0540557677,11.4865241058|O,4.82243
20876,-0.0949835036,12.3839075449|O,5.7000274798,0.295611423,9.6537097
73|O,7.3870917718,2.4696438,8.7561996321|O,3.5509082282,1.1763562,8.75
61996321|O,5.2379725202,3.350388577,9.6537097729||Version=IA32W-G09Rev
B.01|State=1-A|HF=-785.6399727|RMSD=2.062e-009|RMSF=5.532e-005|Dipole=
0.,0.,0.0001567|Quadrupole=-5.2958279,-5.3004265,10.5962543,15.897329,
0.,0.|PG=C02 [C2(Zr1Zr1),X(O8Zr2)]||@

IF NO USE IS MADE OF THE LABOR OF PAST AGES,
THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE.

                        -- CICERO
Job cpu time:  0 days  0 hours 31 minutes 54.0 seconds.
File lengths (MBytes):  RWF=    20 Int=    0 D2E=    0 Chk=    3 Scr=    1
Normal termination of Gaussian 09 at Sun Dec 27 22:52:18 2015.

作者
Author: liyuanhe211 时间: 2015-12-27 23:40
如果你“计算了Freq”但是却没有freq的话，或许是因为你没让它算freq。。。

以及论坛有附件功能。
以及这基组算出来毫无意义。
以及geom=connectivity竟然不报错。

作者
Author: 我本是个娃娃 时间: 2015-12-28 08:39

jhlwc545454 发表于 2015-12-27 23:06
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 2.43D-02 ExpMax= 3.22 ...

关键词里没有Freq，怎么能够计算频率？而且氧的基组太小，至少要6-31G(d)，另外geom=connectivity去掉

作者
Author: hcxytpp@163.com 时间: 2015-12-28 08:41
# opt b3lyp/genecp geom=connectivity
好像你并没有算Freq
# opt freq b3lyp/genecp

作者
Author: kevin 时间: 2015-12-28 08:45
opt是几何构型的优化，freq是计算热力学数据等等

作者
Author: 978142355 时间: 2015-12-28 15:42
根本没有freq的关键词，而且像4楼所说的3-21G太小了，并且注意把geom=connectivity去掉（因为你冗余信息也删了，其实没报错我也感觉挺奇怪的）。另外你难道想要几何优化的能量作为体系的能量？还是你想要那些热力学的S，H，G等等的信息？

作者
Author: guiyin2009 时间: 2016-8-5 16:44

978142355 发表于 2015-12-28 15:42
根本没有freq的关键词，而且像4楼所说的3-21G太小了，并且注意把geom=connectivity去掉（因为你冗余信息也 ...

热力学上的H,SG怎么计算呢。求指导。

作者
Author: sobereva 时间: 2016-8-5 22:50

guiyin2009 发表于 2016-8-5 16:44
热力学上的H,SG怎么计算呢。求指导。

仔细把这些看了，特别是其中高斯官方的人写的那个
http://bbs.keinsci.com/forum.php?mod=viewthread&tid=123
http://bbs.keinsci.com/forum.php?mod=viewthread&tid=2440

作者
Author: guiyin2009 时间: 2016-8-6 10:32

sobereva 发表于 2016-8-5 22:50
仔细把这些看了，特别是其中高斯官方的人写的那个
http://bbs.keinsci.com/forum.php?mod=viewthread&ti ...

谢谢sobereva。还有一个问题请教，气相中分子的裂解及质子的迁移应该怎么计算？万分感谢。

作者
Author: sobereva 时间: 2016-8-6 10:37

guiyin2009 发表于 2016-8-6 10:32
谢谢sobereva。还有一个问题请教，气相中分子的裂解及质子的迁移应该怎么计算？万分感谢。

质子迁移不知道你具体算什么。
裂解可以看看grimme的这篇DOI: 10.1021/acs.jpca.6b02907

PS：尽量别在和主贴内容无关的地方提问

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