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orca.output
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-- * Using ORCA version: /home/kruse/Progs//orca_3_0_3_linux_x86-64/ * --
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: def2-TZVPD
Cite in your paper:
H - Rn: D. Rappoport, F. Furche, J. Chem. Phys. 133, 134105 (2010).
*****************************************
The coordinations will be read from file: struc.xyz
*****************************************
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.in
| 1> ! PBE0 def2-TZVPD PAL8 RIJCOSX def2-TZVP/J
| 2> %output
| 3> print[P_Hirshfeld] 1
| 4> print[P_BondOrder_M] 1
| 5> print[P_Mayer] 1
| 6> end
| 7> *xyzfile -1 1 struc.xyz
| 8>
| 9> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
H 3.028759 -1.807634 -4.528097
O 2.626282 -1.775115 -3.645713
C 1.985887 -0.495683 -3.493438
H 1.300049 -0.303657 -4.327484
H 2.733607 0.308513 -3.453747
C 1.204411 -0.494052 -2.194012
H 0.823945 0.516539 -2.015662
O 0.046401 -1.386014 -2.290352
C 0.166415 -2.445101 -1.339194
H -0.518098 -2.287018 -0.502444
N -0.264879 -3.695457 -1.967362
C 0.461603 -4.221301 -3.011921
H 1.327779 -3.632811 -3.300331
C 0.110310 -5.362403 -3.650341
H 0.706083 -5.753238 -4.464265
C -1.090321 -6.058826 -3.261955
O -1.531321 -7.103652 -3.755646
N -1.811059 -5.412968 -2.246207
H -2.687424 -5.843788 -1.962157
C -1.481927 -4.254340 -1.572937
O -2.209608 -3.759020 -0.715300
C 1.995725 -0.971682 -0.976272
H 3.070100 -0.799231 -1.068303
C 1.627774 -2.454434 -0.852841
H 2.249902 -3.045755 -1.527542
O 1.786928 -2.984454 0.451897
H 1.634414 -2.250510 1.087708
O 1.495915 -0.315004 0.197530
P 2.498475 0.249130 1.378096
O 3.860970 0.494370 0.800470
O 2.291163 -0.630167 2.577330
O 1.734360 1.649634 1.702528
C 1.873632 2.739337 0.765993
H 1.899855 2.358292 -0.260407
H 2.805805 3.276758 0.968255
C 0.707826 3.687514 0.928853
H 0.916796 4.588133 0.336493
O -0.509672 3.076166 0.419303
C -1.623184 3.459142 1.201227
H -2.406663 3.884102 0.570687
N -2.201808 2.237402 1.845778
C -1.544589 1.034663 1.859398
H -0.578117 1.041149 1.371878
C -2.069260 -0.074212 2.440471
H -1.527107 -1.010393 2.435686
C -3.360341 -0.015931 3.075459
O -3.951847 -0.944082 3.641446
N -3.960427 1.252074 3.009881
H -4.874620 1.350537 3.444304
C -3.455519 2.393977 2.427160
O -4.057674 3.467947 2.414965
C 0.366001 4.097368 2.360962
H 0.500159 3.253970 3.044163
C -1.123853 4.466686 2.245464
H -1.665914 4.382683 3.192450
O -1.254107 5.777611 1.695460
H -0.478651 6.274431 2.027727
O 1.183763 5.202890 2.746996
H 1.216894 5.232220 3.717913
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 H 1.0000 0 1.008 5.723525980512263 -3.415932832419381 -8.556863804748257
1 O 8.0000 0 15.999 4.962954486337426 -3.354480639297782 -6.889399510821675
2 C 6.0000 0 12.011 3.752782184969246 -0.936704363350034 -6.601640896860976
3 H 1.0000 0 1.008 2.456736381705576 -0.573829135565966 -8.177760364816528
4 H 1.0000 0 1.008 5.165768776742684 0.583005456699674 -6.526635965852121
5 C 6.0000 0 12.011 2.276007131654842 -0.933623731806516 -4.146081436591607
6 H 1.0000 0 1.008 1.557030966331586 0.976117247489549 -3.809049158551978
7 O 8.0000 0 15.999 0.087686127203147 -2.619186688808116 -4.328138408224033
8 C 6.0000 0 12.011 0.314479152521732 -4.620571259776987 -2.530709900190537
9 H 1.0000 0 1.008 -0.979062763614492 -4.321837494375700 -0.949482124549769
10 N 7.0000 0 14.007 -0.500548201709087 -6.983401102764386 -3.717775575256195
11 C 6.0000 0 12.011 0.872304008486905 -7.977103574738367 -5.691706204951458
12 H 1.0000 0 1.008 2.509139054317052 -6.865018264241823 -6.236722497180912
13 C 6.0000 0 12.011 0.208455311887626 -10.133473845608174 -6.898145352342076
14 H 1.0000 0 1.008 1.334304064735359 -10.872044203268834 -8.436239184113022
15 C 6.0000 0 12.011 -2.060409032926220 -11.449521455136335 -6.164201989120324
16 O 8.0000 0 15.999 -2.893777691067652 -13.423957208627193 -7.097142962874654
17 N 7.0000 0 14.007 -3.422406089291128 -10.229027658597291 -4.244716259069466
18 H 1.0000 0 1.008 -5.078495365727186 -11.043159282640630 -3.707939928674362
19 C 6.0000 0 12.011 -2.800435613545678 -8.039538047504378 -2.972419777966465
20 O 8.0000 0 15.999 -4.175553983321469 -7.103518142960050 -1.351720725648645
21 C 6.0000 0 12.011 3.771374255537830 -1.836212302343029 -1.844886523242955
22 H 1.0000 0 1.008 5.801648392724248 -1.510327518767402 -2.018800098046475
23 C 6.0000 0 12.011 3.076046500999691 -4.638207317894421 -1.611635358861694
24 H 1.0000 0 1.008 4.251698608161692 -5.755642254103481 -2.886635849089723
25 O 8.0000 0 15.999 3.376805485898701 -5.639800530313202 0.853961192795385
26 H 1.0000 0 1.008 3.088595605337222 -4.252846805760663 2.055470989565670
27 O 8.0000 0 15.999 2.826869669624809 -0.595271669034957 0.373278170151305
28 P 15.0000 0 30.974 4.721433880394126 0.470787471743801 2.604223270361888
29 O 8.0000 0 15.999 7.296175533340708 0.934224475744489 1.512669645337784
30 O 8.0000 0 15.999 4.329671354063870 -1.190843237607367 4.870447289821419
31 O 8.0000 0 15.999 3.277466362490729 3.117357426068117 3.217311277387454
32 C 6.0000 0 12.011 3.540650977805916 5.176597663380507 1.447517557418581
33 H 1.0000 0 1.008 3.590205077243119 4.456525834844803 -0.492097157465578
34 H 1.0000 0 1.008 5.302203224159531 6.192175416108146 1.829736588827308
35 C 6.0000 0 12.011 1.337596723551104 6.968390819110037 1.755277977643770
36 H 1.0000 0 1.008 1.732493171701854 8.670314647033900 0.635880371872017
37 O 8.0000 0 15.999 -0.963141442990979 5.813110715562161 0.792367648158969
38 C 6.0000 0 12.011 -3.067372847017606 6.536831794235081 2.269990243644437
39 H 1.0000 0 1.008 -4.547934155613935 7.339889812106255 1.078442327161731
40 N 7.0000 0 14.007 -4.160813363586430 4.228077598405516 3.488015112989514
41 C 6.0000 0 12.011 -2.918850577412519 1.955228766038297 3.513752427043067
42 H 1.0000 0 1.008 -1.092482614391539 1.967486852551204 2.592473520179006
43 C 6.0000 0 12.011 -3.910335455768343 -0.140240544823177 4.611822394694771
44 H 1.0000 0 1.008 -2.885814763084535 -1.909366624548936 4.602779488226118
45 C 6.0000 0 12.011 -6.350124395559686 -0.030104849094273 5.811775624048545
46 O 8.0000 0 15.999 -7.467908931103524 -1.784055672074190 6.881335104545165
47 N 7.0000 0 14.007 -7.484121647496887 2.366076959403317 5.687850785693031
48 H 1.0000 0 1.008 -9.211697751798278 2.552145063727606 6.508792037859957
49 C 6.0000 0 12.011 -6.529983804670976 4.523960900906396 4.586667305263078
50 O 8.0000 0 15.999 -7.667891844842328 6.553469132090736 4.563622850950362
51 C 6.0000 0 12.011 0.691640898850858 7.742903200920038 4.461571403622373
52 H 1.0000 0 1.008 0.945162777525466 6.149111581077895 5.752634943933960
53 C 6.0000 0 12.011 -2.123775140676254 8.440813077247567 4.243311625634123
54 H 1.0000 0 1.008 -3.148121222665288 8.282070790765006 6.032856952127353
55 O 8.0000 0 15.999 -2.369918961606192 10.918102498330898 3.203955637935965
56 H 1.0000 0 1.008 -0.904519681672768 11.856955291322587 3.831848893330351
57 O 8.0000 0 15.999 2.236988633359476 9.832037015944927 5.191069564059302
58 H 1.0000 0 1.008 2.299596771957194 9.887463439343291 7.025836981800336
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
H 0 0 0 0.000000 0.000 0.000
O 1 0 0 0.970385 0.000 0.000
C 2 1 0 1.438833 108.098 0.000
H 3 2 1 1.096759 110.703 52.920
H 3 2 1 1.098814 110.594 292.056
C 3 2 1 1.516316 108.726 172.902
H 6 3 2 1.094467 108.651 172.858
O 6 3 2 1.464876 110.512 290.390
C 8 6 3 1.428555 109.951 117.530
H 9 8 6 1.092565 110.489 105.639
N 9 8 6 1.464240 108.826 221.054
C 11 9 8 1.376733 119.751 65.728
H 12 11 9 1.086168 114.540 359.473
C 12 11 9 1.353921 122.872 180.940
H 14 12 11 1.081744 121.091 180.384
C 14 12 11 1.441306 119.756 1.631
O 16 14 12 1.236881 126.699 179.874
N 16 14 12 1.402975 113.615 2.103
H 18 16 14 1.017008 116.736 177.544
C 18 16 14 1.379870 128.116 357.528
O 20 18 16 1.228985 122.526 178.278
C 6 3 2 1.528790 114.551 49.691
H 22 6 3 1.092012 113.128 27.451
C 22 6 3 1.532702 104.012 264.075
H 24 22 6 1.091754 109.719 83.097
O 24 22 6 1.417248 114.140 203.936
H 26 24 22 0.982950 107.387 29.864
O 22 6 3 1.434868 109.167 150.077
P 28 22 6 1.648365 122.050 221.008
O 29 28 22 1.500062 109.427 23.493
O 29 28 22 1.501434 106.717 249.760
O 29 28 22 1.628048 98.724 139.781
C 32 29 28 1.443588 118.346 284.624
H 33 32 29 1.095162 110.346 36.610
H 33 32 29 1.094841 109.440 276.820
C 33 32 29 1.511511 109.221 157.323
H 36 33 32 1.098032 108.036 170.507
O 36 33 32 1.454541 110.132 288.688
C 38 36 33 1.413501 110.593 144.564
H 39 38 36 1.091793 110.566 126.054
N 39 38 36 1.497632 108.748 242.998
C 41 39 38 1.370658 122.335 12.250
H 42 41 39 1.082491 114.732 0.175
C 42 41 39 1.357398 122.395 180.159
H 44 42 41 1.081845 120.752 180.000
C 44 42 41 1.439964 120.150 359.903
O 46 44 42 1.237612 126.858 180.137
N 46 44 42 1.404364 113.520 0.261
H 48 46 44 1.016941 116.846 180.078
C 48 46 44 1.377838 127.695 359.811
O 50 48 46 1.231320 123.219 179.822
C 36 33 32 1.528320 116.212 47.487
H 52 36 33 1.093656 110.556 322.467
C 39 38 36 1.534570 107.337 3.902
H 54 39 38 1.094381 112.164 213.679
O 54 39 38 1.427583 108.123 90.939
H 56 54 39 0.979062 105.246 216.190
O 52 36 33 1.428264 109.438 84.988
H 58 52 36 0.971925 108.233 201.659
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
H 0 0 0 0.000000 0.000 0.000
O 1 0 0 1.833762 0.000 0.000
C 2 1 0 2.719001 108.098 0.000
H 3 2 1 2.072575 110.703 52.920
H 3 2 1 2.076457 110.594 292.056
C 3 2 1 2.865423 108.726 172.902
H 6 3 2 2.068243 108.651 172.858
O 6 3 2 2.768215 110.512 290.390
C 8 6 3 2.699579 109.951 117.530
H 9 8 6 2.064649 110.489 105.639
N 9 8 6 2.767013 108.826 221.054
C 11 9 8 2.601648 119.751 65.728
H 12 11 9 2.052561 114.540 359.473
C 12 11 9 2.558539 122.872 180.940
H 14 12 11 2.044200 121.091 180.384
C 14 12 11 2.723674 119.756 1.631
O 16 14 12 2.337366 126.699 179.874
N 16 14 12 2.651239 113.615 2.103
H 18 16 14 1.921866 116.736 177.544
C 18 16 14 2.607576 128.116 357.528
O 20 18 16 2.322445 122.526 178.278
C 6 3 2 2.888994 114.551 49.691
H 22 6 3 2.063604 113.128 27.451
C 22 6 3 2.896388 104.012 264.075
H 24 22 6 2.063115 109.719 83.097
O 24 22 6 2.678210 114.140 203.936
H 26 24 22 1.857507 107.387 29.864
O 22 6 3 2.711508 109.167 150.077
P 28 22 6 3.114959 122.050 221.008
O 29 28 22 2.834706 109.427 23.493
O 29 28 22 2.837299 106.717 249.760
O 29 28 22 3.076565 98.724 139.781
C 32 29 28 2.727986 118.346 284.624
H 33 32 29 2.069557 110.346 36.610
H 33 32 29 2.068950 109.440 276.820
C 33 32 29 2.856342 109.221 157.323
H 36 33 32 2.074979 108.036 170.507
O 36 33 32 2.748684 110.132 288.688
C 38 36 33 2.671129 110.593 144.564
H 39 38 36 2.063189 110.566 126.054
N 39 38 36 2.830114 108.748 242.998
C 41 39 38 2.590169 122.335 12.250
H 42 41 39 2.045611 114.732 0.175
C 42 41 39 2.565110 122.395 180.159
H 44 42 41 2.044390 120.752 180.000
C 44 42 41 2.721137 120.150 359.903
O 46 44 42 2.338748 126.858 180.137
N 46 44 42 2.653864 113.520 0.261
H 48 46 44 1.921740 116.846 180.078
C 48 46 44 2.603737 127.695 359.811
O 50 48 46 2.326858 123.219 179.822
C 36 33 32 2.888105 116.212 47.487
H 52 36 33 2.066710 110.556 322.467
C 39 38 36 2.899917 107.337 3.902
H 54 39 38 2.068080 112.164 213.679
O 54 39 38 2.697742 108.123 90.939
H 56 54 39 1.850159 105.246 216.190
O 52 36 33 2.699027 109.438 84.988
H 58 52 36 1.836672 108.233 201.659
---------------------
BASIS SET INFORMATION
---------------------
There are 5 groups of distinct atoms
Group 1 Type H : 5s2p contracted to 3s2p pattern {311/11}
Group 2 Type O : 12s7p3d1f contracted to 6s4p3d1f pattern {621111/4111/111/1}
Group 3 Type C : 12s6p3d1f contracted to 6s3p3d1f pattern {621111/411/111/1}
Group 4 Type N : 12s6p3d1f contracted to 6s3p3d1f pattern {621111/411/111/1}
Group 5 Type P : 15s9p4d1f contracted to 6s5p3d1f pattern {732111/51111/211/1}
Atom 0H basis set group => 1
Atom 1O basis set group => 2
Atom 2C basis set group => 3
Atom 3H basis set group => 1
Atom 4H basis set group => 1
Atom 5C basis set group => 3
Atom 6H basis set group => 1
Atom 7O basis set group => 2
Atom 8C basis set group => 3
Atom 9H basis set group => 1
Atom 10N basis set group => 4
Atom 11C basis set group => 3
Atom 12H basis set group => 1
Atom 13C basis set group => 3
Atom 14H basis set group => 1
Atom 15C basis set group => 3
Atom 16O basis set group => 2
Atom 17N basis set group => 4
Atom 18H basis set group => 1
Atom 19C basis set group => 3
Atom 20O basis set group => 2
Atom 21C basis set group => 3
Atom 22H basis set group => 1
Atom 23C basis set group => 3
Atom 24H basis set group => 1
Atom 25O basis set group => 2
Atom 26H basis set group => 1
Atom 27O basis set group => 2
Atom 28P basis set group => 5
Atom 29O basis set group => 2
Atom 30O basis set group => 2
Atom 31O basis set group => 2
Atom 32C basis set group => 3
Atom 33H basis set group => 1
Atom 34H basis set group => 1
Atom 35C basis set group => 3
Atom 36H basis set group => 1
Atom 37O basis set group => 2
Atom 38C basis set group => 3
Atom 39H basis set group => 1
Atom 40N basis set group => 4
Atom 41C basis set group => 3
Atom 42H basis set group => 1
Atom 43C basis set group => 3
Atom 44H basis set group => 1
Atom 45C basis set group => 3
Atom 46O basis set group => 2
Atom 47N basis set group => 4
Atom 48H basis set group => 1
Atom 49C basis set group => 3
Atom 50O basis set group => 2
Atom 51C basis set group => 3
Atom 52H basis set group => 1
Atom 53C basis set group => 3
Atom 54H basis set group => 1
Atom 55O basis set group => 2
Atom 56H basis set group => 1
Atom 57O basis set group => 2
Atom 58H basis set group => 1
-------------------------------
AUXILIARY BASIS SET INFORMATION
-------------------------------
There are 5 groups of distinct atoms
Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 5 Type P : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1}
Atom 0H basis set group => 1
Atom 1O basis set group => 2
Atom 2C basis set group => 3
Atom 3H basis set group => 1
Atom 4H basis set group => 1
Atom 5C basis set group => 3
Atom 6H basis set group => 1
Atom 7O basis set group => 2
Atom 8C basis set group => 3
Atom 9H basis set group => 1
Atom 10N basis set group => 4
Atom 11C basis set group => 3
Atom 12H basis set group => 1
Atom 13C basis set group => 3
Atom 14H basis set group => 1
Atom 15C basis set group => 3
Atom 16O basis set group => 2
Atom 17N basis set group => 4
Atom 18H basis set group => 1
Atom 19C basis set group => 3
Atom 20O basis set group => 2
Atom 21C basis set group => 3
Atom 22H basis set group => 1
Atom 23C basis set group => 3
Atom 24H basis set group => 1
Atom 25O basis set group => 2
Atom 26H basis set group => 1
Atom 27O basis set group => 2
Atom 28P basis set group => 5
Atom 29O basis set group => 2
Atom 30O basis set group => 2
Atom 31O basis set group => 2
Atom 32C basis set group => 3
Atom 33H basis set group => 1
Atom 34H basis set group => 1
Atom 35C basis set group => 3
Atom 36H basis set group => 1
Atom 37O basis set group => 2
Atom 38C basis set group => 3
Atom 39H basis set group => 1
Atom 40N basis set group => 4
Atom 41C basis set group => 3
Atom 42H basis set group => 1
Atom 43C basis set group => 3
Atom 44H basis set group => 1
Atom 45C basis set group => 3
Atom 46O basis set group => 2
Atom 47N basis set group => 4
Atom 48H basis set group => 1
Atom 49C basis set group => 3
Atom 50O basis set group => 2
Atom 51C basis set group => 3
Atom 52H basis set group => 1
Atom 53C basis set group => 3
Atom 54H basis set group => 1
Atom 55O basis set group => 2
Atom 56H basis set group => 1
Atom 57O basis set group => 2
Atom 58H basis set group => 1
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
************************************************************
* Program running with 8 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
Gaussian basis set:
# of primitive gaussian shells ... 989
# of primitive gaussian functions ... 2225
# of contracted shells ... 607
# of contracted basis functions ... 1615
Highest angular momentum ... 3
Maximum contraction depth ... 7
Auxiliary gaussian basis set:
# of primitive gaussian shells ... 1067
# of primitive gaussian functions ... 2949
# of contracted shells ... 667
# of contracted aux-basis functions ... 2057
Highest angular momentum ... 4
Maximum contraction depth ... 7
Ratio of auxiliary to basis functions ... 1.27
Integral package used ... LIBINT
One Electron integrals ... done
Ordering auxiliary basis shells ... done
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
Pre-screening matrix ... done
Shell pair data ...
Ordering of the shell pairs ... done ( 0.033 sec) 125655 of 184528 pairs
Determination of significant pairs ... done ( 0.001 sec)
Creation of shell pair data ... done ( 0.025 sec)
Storage of shell pair data ... done ( 0.016 sec)
Shell pair data done in ( 0.075 sec)
Computing two index integrals ... done
Cholesky decomposition of the V-matrix ... done
Timings:
Total evaluation time ... 5.708 sec ( 0.095 min)
One electron matrix time ... 2.206 sec ( 0.037 min) = 38.6%
Schwartz matrix evaluation time ... 2.968 sec ( 0.049 min) = 52.0%
Two index repulsion integral time ... 0.179 sec ( 0.003 min) = 3.1%
Cholesky decomposition of V ... 0.231 sec ( 0.004 min) = 4.1%
Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
************************************************************
* Shut down parallel processing *
************************************************************
************************************************************
* Program running with 8 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
Correlation Functional Correlation .... PBE
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
Hybrid DFT is turned on
Fraction HF Exchange ScalHFX .... 0.250000
Scaling of DF-GGA-X ScalDFX .... 0.750000
Scaling of DF-GGA-C ScalDFC .... 1.000000
Scaling of DF-LDA-C ScalLDAC .... 1.000000
Perturbative correction .... 0.000000
NL short-range parameter .... 6.900000
RI-approximation to the Coulomb term is turned on
Number of auxiliary basis functions .... 2057
RIJ-COSX (HFX calculated with COS-X)).... on
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... -1
Multiplicity Mult .... 1
Number of Electrons NEL .... 286
Basis Dimension Dim .... 1615
Nuclear Repulsion ENuc .... 4722.3769323086 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.390e-07
Time for diagonalization ... 0.763 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.518 sec
Total time needed ... 1.292 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 3.2 sec)
------------------
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.340
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-110
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 79914 ( 0.0 sec)
# of grid points (after weights+screening) ... 70364 ( 0.5 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.1 sec
Reduced shell lists constructed in 0.7 sec
Total number of grid points ... 70364
Total number of batches ... 1132
Average number of points per batch ... 62
Average number of grid points per atom ... 1193
Average number of shells per batch ... 258.93 (42.66%)
Average number of basis functions per batch ... 666.16 (41.25%)
Average number of large shells per batch ... 165.69 (63.99%)
Average number of large basis fcns per batch ... 429.59 (64.49%)
Maximum spatial batch extension ... 18.64, 17.90, 19.64 au
Average spatial batch extension ... 0.41, 0.41, 0.41 au
Time for grid setup = 1.308 sec
--------------------
COSX GRID GENERATION
--------------------
General Integration Accuracy IntAcc ... 3.340
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-50
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 28570 ( 0.0 sec)
# of grid points (after weights+screening) ... 25474 ( 0.2 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.0 sec
Reduced shell lists constructed in 0.3 sec
Total number of grid points ... 25474
Total number of batches ... 425
Average number of points per batch ... 59
Average number of grid points per atom ... 432
Average number of shells per batch ... 273.80 (45.11%)
Average number of basis functions per batch ... 708.42 (43.86%)
Average number of large shells per batch ... 176.64 (64.51%)
Average number of large basis fcns per batch ... 459.22 (64.82%)
Maximum spatial batch extension ... 16.24, 13.05, 14.24 au
Average spatial batch extension ... 0.58, 0.52, 0.58 au
Overlap Fitting UseSFitting ... on
Constructing numerical overlap ... done ( 0.6 sec)
Inverting numerical overlap ... done ( 0.2 sec)
Obtaining analytic overlap ... done ( 0.0 sec)
Final contraction and storage ... done ( 0.5 sec)
General Integration Accuracy IntAcc ... 3.670
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-50
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 36190 ( 0.0 sec)
# of grid points (after weights+screening) ... 32167 ( 0.2 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.0 sec
Reduced shell lists constructed in 0.3 sec
Total number of grid points ... 32167
Total number of batches ... 530
Average number of points per batch ... 60
Average number of grid points per atom ... 545
Average number of shells per batch ... 267.62 (44.09%)
Average number of basis functions per batch ... 690.44 (42.75%)
Average number of large shells per batch ... 171.16 (63.96%)
Average number of large basis fcns per batch ... 444.37 (64.36%)
Maximum spatial batch extension ... 17.13, 14.59, 15.25 au
Average spatial batch extension ... 0.53, 0.47, 0.49 au
Overlap Fitting UseSFitting ... on
Constructing numerical overlap ... done ( 0.7 sec)
Inverting numerical overlap ... done ( 0.2 sec)
Obtaining analytic overlap ... done ( 0.0 sec)
Final contraction and storage ... done ( 0.5 sec)
General Integration Accuracy IntAcc ... 4.010
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-110
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 68532 ( 0.0 sec)
# of grid points (after weights+screening) ... 60467 ( 0.5 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.1 sec
Reduced shell lists constructed in 0.6 sec
Total number of grid points ... 60467
Total number of batches ... 971
Average number of points per batch ... 62
Average number of grid points per atom ... 1025
Average number of shells per batch ... 263.41 (43.39%)
Average number of basis functions per batch ... 678.28 (42.00%)
Average number of large shells per batch ... 168.90 (64.12%)
Average number of large basis fcns per batch ... 438.51 (64.65%)
Maximum spatial batch extension ... 19.15, 16.93, 17.84 au
Average spatial batch extension ... 0.44, 0.44, 0.44 au
Overlap Fitting UseSFitting ... on
Constructing numerical overlap ... done ( 1.2 sec)
Inverting numerical overlap ... done ( 0.2 sec)
Obtaining analytic overlap ... done ( 0.0 sec)
Final contraction and storage ... done ( 0.5 sec)
Time for X-Grid setup = 7.027 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -2310.3020286503 0.00000000000031.08292490 0.03619980 0.3644021 0.7000
1 -2310.8643872300 -0.56235857968831.53122669 0.03528322 0.1436189 0.7000
***Turning on DIIS***
2 -2311.0550147311 -0.19062750104180.66068520 0.08750206 0.0445245 0.0000
3 -2311.4086295726 -0.353614841529 1.53749804 0.00250757 0.0822928 0.0000
4 -2311.4622476212 -0.053618048650 0.40639617 0.00091972 0.0169718 0.0000
5 -2311.4675215269 -0.005273905619 0.36508500 0.00050322 0.0041216 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
6 -2311.46772074 -0.0001992090 0.000295 0.000295 0.316259 0.000452
*** Restarting incremental Fock matrix formation ***
7 -2311.46780467 -0.0000839325 0.000184 0.000441 24.711682 0.022790
8 -2311.46778219 0.0000224809 0.000261 0.000498 8.526799 0.007889
9 -2311.46777517 0.0000070130 0.000169 0.000353 8.347918 0.007734
10 -2311.46778866 -0.0000134811 0.000083 0.000155 1.545958 0.001467
11 -2311.46779116 -0.0000025022 0.000053 0.000102 2.338486 0.002165
12 -2311.46778856 0.0000025943 0.000028 0.000094 0.091966 0.000269
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
Setting up the final grid:
General Integration Accuracy IntAcc ... 4.670
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-302
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 305146 ( 0.0 sec)
# of grid points (after weights+screening) ... 261643 ( 2.1 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.1 sec
Grid point division into batches done ... 1.1 sec
Reduced shell lists constructed in 2.8 sec
Total number of grid points ... 261643
Total number of batches ... 4117
Average number of points per batch ... 63
Average number of grid points per atom ... 4435
Average number of shells per batch ... 238.28 (39.25%)
Average number of basis functions per batch ... 608.25 (37.66%)
Average number of large shells per batch ... 149.86 (62.89%)
Average number of large basis fcns per batch ... 386.08 (63.47%)
Maximum spatial batch extension ... 20.59, 21.61, 19.30 au
Average spatial batch extension ... 0.28, 0.26, 0.29 au
Final grid set up in 5.1 sec
Final integration ... done ( 12.3 sec)
Change in XC energy ... 0.000752594
Integrated number of electrons ... 286.000598663
Previous integrated no of electrons ... 285.999977493
Old exchange energy = -66.489673907 Eh
New exchange energy = -66.487312796 Eh
Exchange energy change after final integration = 0.002361111 Eh
Total energy after final integration = -2311.464674631 Eh
Final COS-X integration done in = 181.384 sec
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -2311.46467463 Eh -62898.15148 eV
Components:
Nuclear Repulsion : 4722.37693231 Eh 128502.40926 eV
Electronic Energy : -7033.84160694 Eh -191400.56074 eV
One Electron Energy: -12604.65399049 Eh -342990.07236 eV
Two Electron Energy: 5570.81238355 Eh 151589.51162 eV
Virial components:
Potential Energy : -4612.80273786 Eh -125520.74385 eV
Kinetic Energy : 2301.33806323 Eh 62622.59237 eV
Virial Ratio : 2.00440031
DFT components:
N(Alpha) : 143.000299331440 electrons
N(Beta) : 143.000299331440 electrons
N(Total) : 286.000598662881 electrons
E(X) : -199.202219038271 Eh
E(C) : -9.871118303622 Eh
E(XC) : -209.073337341893 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.2777e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 3.1974e-13 Tolerance : 1.0000e-05
Last RMS-Density change ... 8.1325e-16 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.0849e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 5.6543e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -77.167565 -2099.8362
1 2.0000 -19.176241 -521.8121
2 2.0000 -19.163850 -521.4749
3 2.0000 -19.163244 -521.4584
4 2.0000 -19.149393 -521.0815
5 2.0000 -19.144904 -520.9593
6 2.0000 -19.119309 -520.2629
7 2.0000 -19.116640 -520.1902
8 2.0000 -19.112413 -520.0752
9 2.0000 -19.108938 -519.9806
10 2.0000 -19.108733 -519.9751
11 2.0000 -19.108465 -519.9678
12 2.0000 -19.094740 -519.5943
13 2.0000 -19.019201 -517.5388
14 2.0000 -19.012553 -517.3579
15 2.0000 -14.380379 -391.3100
16 2.0000 -14.380070 -391.3016
17 2.0000 -14.366811 -390.9408
18 2.0000 -14.362494 -390.8233
19 2.0000 -10.297072 -280.1976
20 2.0000 -10.297016 -280.1961
21 2.0000 -10.269227 -279.4399
22 2.0000 -10.259824 -279.1840
23 2.0000 -10.255570 -279.0682
24 2.0000 -10.234134 -278.4849
25 2.0000 -10.224536 -278.2238
26 2.0000 -10.224264 -278.2164
27 2.0000 -10.220367 -278.1103
28 2.0000 -10.217215 -278.0245
29 2.0000 -10.216458 -278.0039
30 2.0000 -10.210249 -277.8350
31 2.0000 -10.206785 -277.7407
32 2.0000 -10.198493 -277.5151
33 2.0000 -10.195981 -277.4467
34 2.0000 -10.195136 -277.4238
35 2.0000 -10.166741 -276.6511
36 2.0000 -10.147735 -276.1339
37 2.0000 -6.544949 -178.0971
38 2.0000 -4.683856 -127.4542
39 2.0000 -4.682154 -127.4079
40 2.0000 -4.678811 -127.3169
41 2.0000 -1.041130 -28.3306
42 2.0000 -1.031302 -28.0632
43 2.0000 -1.025386 -27.9022
44 2.0000 -1.011420 -27.5221
45 2.0000 -1.010861 -27.5069
46 2.0000 -0.996600 -27.1189
47 2.0000 -0.991291 -26.9744
48 2.0000 -0.985405 -26.8142
49 2.0000 -0.982609 -26.7381
50 2.0000 -0.980382 -26.6775
51 2.0000 -0.956704 -26.0332
52 2.0000 -0.937905 -25.5217
53 2.0000 -0.926001 -25.1978
54 2.0000 -0.924418 -25.1547
55 2.0000 -0.881120 -23.9765
56 2.0000 -0.877027 -23.8651
57 2.0000 -0.855173 -23.2705
58 2.0000 -0.815306 -22.1856
59 2.0000 -0.753799 -20.5119
60 2.0000 -0.746021 -20.3003
61 2.0000 -0.741517 -20.1777
62 2.0000 -0.730220 -19.8703
63 2.0000 -0.711326 -19.3562
64 2.0000 -0.702444 -19.1145
65 2.0000 -0.643313 -17.5054
66 2.0000 -0.638205 -17.3664
67 2.0000 -0.637291 -17.3416
68 2.0000 -0.630037 -17.1442
69 2.0000 -0.593871 -16.1601
70 2.0000 -0.592034 -16.1101
71 2.0000 -0.566689 -15.4204
72 2.0000 -0.557933 -15.1821