高斯09计算出现错误，求助
在用高斯09优化结构时出现的错误
输入文件为：%chk=C:\G09W\Scratch\1113.chk
#p opt b3lyp/lanl2dz geom=connectivity
1113
0 2
Co -0.03083960 0.03125010 -0.03973585
O 0.45896972 1.94218213 0.37463305
O -0.49014310 -1.88051340 -0.21589454
N -2.05858218 0.20828789 0.00708447
O -2.12516746 -3.41978446 0.28299168
C -1.74493289 -2.24203027 0.12037987
O 0.95285094 -3.84880125 -0.96748458
O 2.21405896 3.41023453 0.60847351
C 1.76986091 2.25282893 0.46932715
O -0.75454640 3.22639575 -1.40021046
C -2.62741842 -1.04427101 0.22896272
C -3.09115459 1.08415520 0.07123102
C 2.62042209 1.03407667 0.34557434
C 3.05101574 -1.07686842 -0.04279687
N -3.94159847 -1.01914171 0.46838057
N 3.06223871 -2.39853627 -0.31372506
H 0.27319308 -3.13556831 -0.71750182
H 0.62722399 -4.74030997 -0.74911798
N 3.95094497 0.99297308 0.44267497
N -3.06991647 2.42188271 -0.15074312
H -0.22051786 2.87700351 -0.58139205
H -0.45673030 4.10698947 -1.69186637
N -4.22492124 0.35226008 0.36747457
N 4.21401943 -0.35777540 0.19681130
H 3.95805869 -2.86463122 -0.37877765
H 2.22122263 -2.98437697 -0.55197462
H -3.88625638 2.98368695 0.03797366
H -2.26058601 2.84815511 -0.63167958
H -5.17868741 0.66462197 0.46895595
H 5.16840219 -0.68438147 0.20931174
O 0.00446661 0.70884259 -2.03766525
H -0.33498501 1.64055217 -2.12485058
H 0.03957074 0.21766438 -2.88529648
O -0.16237795 -0.09636309 2.14258230
H 0.01568372 0.81166448 2.47025446
H 0.28956424 -0.78551102 2.67043593
N 2.01450994 -0.19476448 0.05671495
1 2 1.0 3 1.0 4 1.0 31 1.0 34 1.0 37 1.0
2 9 1.0 21 0.0
3 6 1.0 17 0.0
4 11 1.0 12 1.0
5 6 1.0
6 11 1.0
7 17 1.0 18 1.0
8 9 1.0
9 13 1.0
10 21 1.0 22 1.0
11 15 1.0
12 20 1.0 23 1.0
13 19 1.0 37 1.0
14 16 1.0 24 1.0 37 1.0
15 23 1.0
16 25 1.0 26 1.0
17
18
19 24 1.0
20 27 1.0 28 1.0
21
22
23 29 1.0
24 30 1.0
25
26
27
28
29
30
31 32 1.0 33 1.0
32
33
34 35 1.0 36 1.0
35
36
37输出文件出现的错误为： GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Near-zero distance in Tors.
Error termination via Lnk1e in C:\G09W\l103.exe at Fri Jul 13 18:30:34 2018.
该如何解决这样的问题，求答案，谢谢
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******************************************
%chk=C:\G09W\Scratch\1113.chk
--------------------------------------
#p opt b3lyp/lanl2dz 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=6,6=3,11=2,16=1,25=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=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
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;
Leave Link 1 at Fri Jul 13 17:55:01 2018, MaxMem= 0 cpu: 0.0
(Enter C:\G09W\l101.exe)
----
1113
----
Charge = 0 Multiplicity = 2
Symbolic Z-Matrix:
Co -0.03084 0.03125 -0.03974
O 0.45897 1.94218 0.37463
O -0.49014 -1.88051 -0.21589
N -2.05858 0.20829 0.00708
O -2.12517 -3.41978 0.28299
C -1.74493 -2.24203 0.12038
O 0.95285 -3.8488 -0.96748
O 2.21406 3.41023 0.60847
C 1.76986 2.25283 0.46933
O -0.75455 3.2264 -1.40021
C -2.62742 -1.04427 0.22896
C -3.09115 1.08416 0.07123
C 2.62042 1.03408 0.34557
C 3.05102 -1.07687 -0.0428
N -3.9416 -1.01914 0.46838
N 3.06224 -2.39854 -0.31373
H 0.27319 -3.13557 -0.7175
H 0.62722 -4.74031 -0.74912
N 3.95094 0.99297 0.44267
N -3.06992 2.42188 -0.15074
H -0.22052 2.877 -0.58139
H -0.45673 4.10699 -1.69187
N -4.22492 0.35226 0.36747
N 4.21402 -0.35778 0.19681
H 3.95806 -2.86463 -0.37878
H 2.22122 -2.98438 -0.55197
H -3.88626 2.98369 0.03797
H -2.26059 2.84816 -0.63168
H -5.17869 0.66462 0.46896
H 5.1684 -0.68438 0.20931
O 0.00447 0.70884 -2.03767
H -0.33499 1.64055 -2.12485
H 0.03957 0.21766 -2.8853
O -0.16238 -0.09636 2.14258
H 0.01568 0.81166 2.47025
H 0.28956 -0.78551 2.67044
N 2.01451 -0.19476 0.05671
Add atom 17 valence 3 ND= 0 dihedral 3 3 7 17
NAtoms= 37 NQM= 0 NQMF= 0 NMMI= 37 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 59 16 16 14 16 12 16 16 12 16
AtmWgt= 58.9331978 15.9949146 15.9949146 14.0030740 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146
NucSpn= 7 0 0 2 0 0 0 0 0 0
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 42.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 4.6270000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 12 12 12 12 14 14 1 1 14 14
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740
NucSpn= 0 0 0 0 2 2 1 1 2 2
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 2.0440000 2.0440000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 0.4037610 0.4037610
Atom 21 22 23 24 25 26 27 28 29 30
IAtWgt= 1 1 14 14 1 1 1 1 1 1
AtmWgt= 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 1 1 2 2 1 1 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
Atom 31 32 33 34 35 36 37
IAtWgt= 16 1 1 16 1 1 14
AtmWgt= 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 14.0030740
NucSpn= 0 1 1 0 1 1 2
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000
NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.4037610
Leave Link 101 at Fri Jul 13 17:55:02 2018, MaxMem= 33554432 cpu: 0.0
(Enter C:\G09W\l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 2.0158 estimate D2E/DX2 !
! R2 R(1,3) 1.974 estimate D2E/DX2 !
! R3 R(1,4) 2.036 estimate D2E/DX2 !
! R4 R(1,31) 2.11 estimate D2E/DX2 !
! R5 R(1,34) 2.19 estimate D2E/DX2 !
! R6 R(1,37) 2.0601 estimate D2E/DX2 !
! R7 R(2,9) 1.3505 estimate D2E/DX2 !
! R8 R(2,21) 1.4999 estimate D2E/DX2 !
! R9 R(3,6) 1.3484 estimate D2E/DX2 !
! R10 R(3,17) 1.5522 estimate D2E/DX2 !
! R11 R(4,11) 1.3935 estimate D2E/DX2 !
! R12 R(4,12) 1.3555 estimate D2E/DX2 !
! R13 R(5,6) 1.2482 estimate D2E/DX2 !
! R14 R(6,11) 1.4917 estimate D2E/DX2 !
! R15 R(7,17) 1.0164 estimate D2E/DX2 !
! R16 R(7,18) 0.9739 estimate D2E/DX2 !
! R17 R(7,26) 1.5902 estimate D2E/DX2 !
! R18 R(8,9) 1.2475 estimate D2E/DX2 !
! R19 R(9,13) 1.4914 estimate D2E/DX2 !
! R20 R(10,21) 1.0381 estimate D2E/DX2 !
! R21 R(10,22) 0.9743 estimate D2E/DX2 !
! R22 R(10,28) 1.7326 estimate D2E/DX2 !
! R23 R(10,32) 1.7933 estimate D2E/DX2 !
! R24 R(11,15) 1.336 estimate D2E/DX2 !
! R25 R(12,20) 1.3562 estimate D2E/DX2 !
! R26 R(12,23) 1.3816 estimate D2E/DX2 !
! R27 R(13,19) 1.3347 estimate D2E/DX2 !
! R28 R(13,37) 1.4002 estimate D2E/DX2 !
! R29 R(14,16) 1.3492 estimate D2E/DX2 !
! R30 R(14,24) 1.3882 estimate D2E/DX2 !
! R31 R(14,37) 1.3647 estimate D2E/DX2 !
! R32 R(15,23) 1.404 estimate D2E/DX2 !
! R33 R(16,25) 1.0119 estimate D2E/DX2 !
! R34 R(16,26) 1.0523 estimate D2E/DX2 !
! R35 R(19,24) 1.3979 estimate D2E/DX2 !
! R36 R(20,27) 1.0088 estimate D2E/DX2 !
! R37 R(20,28) 1.0335 estimate D2E/DX2 !
! R38 R(23,29) 1.0087 estimate D2E/DX2 !
! R39 R(24,30) 1.0088 estimate D2E/DX2 !
! R40 R(31,32) 0.9954 estimate D2E/DX2 !
! R41 R(31,33) 0.9803 estimate D2E/DX2 !
! R42 R(34,35) 0.9816 estimate D2E/DX2 !
! R43 R(34,36) 0.9787 estimate D2E/DX2 !
! A1 A(2,1,4) 98.9079 estimate D2E/DX2 !
! A2 A(2,1,31) 83.4625 estimate D2E/DX2 !
! A3 A(2,1,34) 82.2409 estimate D2E/DX2 !
! A4 A(2,1,37) 81.5543 estimate D2E/DX2 !
! A5 A(3,1,4) 81.6357 estimate D2E/DX2 !
! A6 A(3,1,31) 103.3205 estimate D2E/DX2 !
! A7 A(3,1,34) 91.061 estimate D2E/DX2 !
! A8 A(3,1,37) 97.4082 estimate D2E/DX2 !
! A9 A(4,1,31) 90.6025 estimate D2E/DX2 !
! A10 A(4,1,34) 85.5454 estimate D2E/DX2 !
! A11 A(31,1,34) 164.4255 estimate D2E/DX2 !
! A12 A(31,1,37) 93.6093 estimate D2E/DX2 !
! A13 A(34,1,37) 90.3774 estimate D2E/DX2 !
! A14 A(1,2,9) 117.9261 estimate D2E/DX2 !
! A15 A(1,2,21) 110.472 estimate D2E/DX2 !
! A16 A(9,2,21) 109.942 estimate D2E/DX2 !
! A17 A(1,3,6) 116.9944 estimate D2E/DX2 !
! A18 A(1,3,17) 134.2231 estimate D2E/DX2 !
! A19 A(6,3,17) 108.7493 estimate D2E/DX2 !
! A20 A(1,4,11) 109.3942 estimate D2E/DX2 !
! A21 A(1,4,12) 144.6797 estimate D2E/DX2 !
! A22 A(11,4,12) 105.2075 estimate D2E/DX2 !
! A23 A(3,6,5) 124.6741 estimate D2E/DX2 !
! A24 A(3,6,11) 110.6949 estimate D2E/DX2 !
! A25 A(5,6,11) 124.6044 estimate D2E/DX2 !
! A26 A(17,7,18) 111.3226 estimate D2E/DX2 !
! A27 A(17,7,26) 95.0279 estimate D2E/DX2 !
! A28 A(18,7,26) 134.887 estimate D2E/DX2 !
! A29 A(2,9,8) 124.5309 estimate D2E/DX2 !
! A30 A(2,9,13) 111.0879 estimate D2E/DX2 !
! A31 A(8,9,13) 124.3587 estimate D2E/DX2 !
! A32 A(21,10,22) 112.5238 estimate D2E/DX2 !
! A33 A(21,10,28) 91.3644 estimate D2E/DX2 !
! A34 A(21,10,32) 84.3036 estimate D2E/DX2 !
! A35 A(22,10,28) 126.5709 estimate D2E/DX2 !
! A36 A(22,10,32) 127.3581 estimate D2E/DX2 !
! A37 A(28,10,32) 100.9266 estimate D2E/DX2 !
! A38 A(4,11,6) 117.9478 estimate D2E/DX2 !
! A39 A(4,11,15) 114.4039 estimate D2E/DX2 !
! A40 A(6,11,15) 127.5936 estimate D2E/DX2 !
! A41 A(4,12,20) 128.1465 estimate D2E/DX2 !
! A42 A(4,12,23) 107.0351 estimate D2E/DX2 !
! A43 A(20,12,23) 124.7834 estimate D2E/DX2 !
! A44 A(9,13,19) 125.9923 estimate D2E/DX2 !
! A45 A(9,13,37) 119.1772 estimate D2E/DX2 !
! A46 A(19,13,37) 114.7939 estimate D2E/DX2 !
! A47 A(16,14,24) 122.3526 estimate D2E/DX2 !
! A48 A(16,14,37) 130.8554 estimate D2E/DX2 !
! A49 A(24,14,37) 106.792 estimate D2E/DX2 !
! A50 A(11,15,23) 101.7703 estimate D2E/DX2 !
! A51 A(14,16,25) 118.1305 estimate D2E/DX2 !
! A52 A(14,16,26) 125.7462 estimate D2E/DX2 !
! A53 A(25,16,26) 115.884 estimate D2E/DX2 !
! A54 A(13,19,24) 101.804 estimate D2E/DX2 !
! A55 A(12,20,27) 120.4004 estimate D2E/DX2 !
! A56 A(12,20,28) 119.6891 estimate D2E/DX2 !
! A57 A(27,20,28) 119.4117 estimate D2E/DX2 !
! A58 A(2,21,10) 161.0079 estimate D2E/DX2 !
! A59 A(12,23,15) 111.5464 estimate D2E/DX2 !
! A60 A(12,23,29) 129.3036 estimate D2E/DX2 !
! A61 A(15,23,29) 119.0807 estimate D2E/DX2 !
! A62 A(14,24,19) 111.9144 estimate D2E/DX2 !
! A63 A(14,24,30) 128.8307 estimate D2E/DX2 !
! A64 A(19,24,30) 119.2547 estimate D2E/DX2 !
! A65 A(1,31,32) 112.1974 estimate D2E/DX2 !
! A66 A(1,31,33) 131.1812 estimate D2E/DX2 !
! A67 A(32,31,33) 113.9195 estimate D2E/DX2 !
! A68 A(10,32,31) 150.7002 estimate D2E/DX2 !
! A69 A(1,34,35) 105.5356 estimate D2E/DX2 !
! A70 A(1,34,36) 123.4191 estimate D2E/DX2 !
! A71 A(35,34,36) 112.8029 estimate D2E/DX2 !
! A72 A(1,37,13) 110.0604 estimate D2E/DX2 !
! A73 A(1,37,14) 145.2454 estimate D2E/DX2 !
! A74 A(13,37,14) 104.6933 estimate D2E/DX2 !
! A75 L(2,1,3,4,-1) 180.5436 estimate D2E/DX2 !
! A76 L(4,1,37,2,-1) 180.4621 estimate D2E/DX2 !
! A77 L(3,17,7,14,-1) 167.549 estimate D2E/DX2 !
! A78 L(7,26,16,1,-1) 179.7266 estimate D2E/DX2 !
! A79 L(10,28,20,1,-1) 167.9291 estimate D2E/DX2 !
! A80 L(2,1,3,4,-2) 186.8531 estimate D2E/DX2 !
! A81 L(4,1,37,2,-2) 175.7649 estimate D2E/DX2 !
! A82 L(3,17,7,14,-2) 177.6686 estimate D2E/DX2 !
! A83 L(7,26,16,1,-2) 182.1203 estimate D2E/DX2 !
! A84 L(10,28,20,1,-2) 182.1715 estimate D2E/DX2 !
! D1 D(4,1,2,9) 178.4826 estimate D2E/DX2 !
! D2 D(4,1,2,21) -53.9332 estimate D2E/DX2 !
! D3 D(31,1,2,9) -91.9327 estimate D2E/DX2 !
! D4 D(31,1,2,21) 35.6515 estimate D2E/DX2 !
! D5 D(34,1,2,9) 94.262 estimate D2E/DX2 !
! D6 D(34,1,2,21) -138.1538 estimate D2E/DX2 !
! D7 D(37,1,2,9) 2.7176 estimate D2E/DX2 !
! D8 D(37,1,2,21) 130.3018 estimate D2E/DX2 !
! D9 D(9,2,3,6) 159.1036 estimate D2E/DX2 !
! D10 D(9,2,3,17) -18.2871 estimate D2E/DX2 !
! D11 D(21,2,3,6) -70.831 estimate D2E/DX2 !
! D12 D(21,2,3,17) 111.7783 estimate D2E/DX2 !
! D13 D(4,1,3,6) -16.9723 estimate D2E/DX2 !
! D14 D(4,1,3,17) 160.6516 estimate D2E/DX2 !
! D15 D(31,1,3,6) -105.6034 estimate D2E/DX2 !
! D16 D(31,1,3,17) 72.0204 estimate D2E/DX2 !
! D17 D(34,1,3,6) 68.3678 estimate D2E/DX2 !
! D18 D(34,1,3,17) -114.0083 estimate D2E/DX2 !
! D19 D(37,1,3,6) 158.8864 estimate D2E/DX2 !
! D20 D(37,1,3,17) -23.4897 estimate D2E/DX2 !
! D21 D(2,1,4,11) -158.5252 estimate D2E/DX2 !
! D22 D(2,1,4,12) 9.3919 estimate D2E/DX2 !
! D23 D(3,1,4,11) 14.6216 estimate D2E/DX2 !
! D24 D(3,1,4,12) -177.4612 estimate D2E/DX2 !
! D25 D(31,1,4,11) 117.9977 estimate D2E/DX2 !
! D26 D(31,1,4,12) -74.0851 estimate D2E/DX2 !
! D27 D(34,1,4,11) -77.1105 estimate D2E/DX2 !
! D28 D(34,1,4,12) 90.8066 estimate D2E/DX2 !
! D29 D(1,3,7,18) 163.0724 estimate D2E/DX2 !
! D30 D(1,3,7,26) 22.8528 estimate D2E/DX2 !
! D31 D(3,3,7,17) 180.0 estimate D2E/DX2 !
! D32 D(6,3,7,18) -15.9663 estimate D2E/DX2 !
! D33 D(6,3,7,26) -156.1859 estimate D2E/DX2 !
! D34 D(11,4,37,13) -157.6608 estimate D2E/DX2 !
! D35 D(11,4,37,14) 18.1885 estimate D2E/DX2 !
! D36 D(12,4,37,13) 6.6843 estimate D2E/DX2 !
! D37 D(12,4,37,14) -177.4664 estimate D2E/DX2 !
! D38 D(2,1,31,32) -36.0812 estimate D2E/DX2 !
! D39 D(2,1,31,33) 164.0662 estimate D2E/DX2 !
! D40 D(3,1,31,32) 144.3625 estimate D2E/DX2 !
! D41 D(3,1,31,33) -15.49 estimate D2E/DX2 !
! D42 D(4,1,31,32) 62.816 estimate D2E/DX2 !
! D43 D(4,1,31,33) -97.0365 estimate D2E/DX2 !
! D44 D(34,1,31,32) -12.614 estimate D2E/DX2 !
! D45 D(34,1,31,33) -172.4665 estimate D2E/DX2 !
! D46 D(37,1,31,32) -117.1438 estimate D2E/DX2 !
! D47 D(37,1,31,33) 83.0037 estimate D2E/DX2 !
! D48 D(2,1,34,35) 2.8576 estimate D2E/DX2 !
! D49 D(2,1,34,36) -128.8537 estimate D2E/DX2 !
! D50 D(3,1,34,35) -178.3022 estimate D2E/DX2 !
! D51 D(3,1,34,36) 49.9864 estimate D2E/DX2 !
! D52 D(4,1,34,35) -96.777 estimate D2E/DX2 !
! D53 D(4,1,34,36) 131.5116 estimate D2E/DX2 !
! D54 D(31,1,34,35) -20.6763 estimate D2E/DX2 !
! D55 D(31,1,34,36) -152.3876 estimate D2E/DX2 !
! D56 D(37,1,34,35) 84.2811 estimate D2E/DX2 !
! D57 D(37,1,34,36) -47.4302 estimate D2E/DX2 !
! D58 D(2,1,37,13) 0.097 estimate D2E/DX2 !
! D59 D(2,1,37,14) 179.6797 estimate D2E/DX2 !
! D60 D(3,1,37,13) -173.1206 estimate D2E/DX2 !
! D61 D(3,1,37,14) 6.4621 estimate D2E/DX2 !
! D62 D(31,1,37,13) 82.9338 estimate D2E/DX2 !
! D63 D(31,1,37,14) -97.4835 estimate D2E/DX2 !
! D64 D(34,1,37,13) -82.0016 estimate D2E/DX2 !
! D65 D(34,1,37,14) 97.5811 estimate D2E/DX2 !
! D66 D(1,2,9,8) 173.7103 estimate D2E/DX2 !
! D67 D(1,2,9,13) -4.6252 estimate D2E/DX2 !
! D68 D(21,2,9,8) 45.8738 estimate D2E/DX2 !
! D69 D(21,2,9,13) -132.4617 estimate D2E/DX2 !
! D70 D(1,2,21,10) -11.4773 estimate D2E/DX2 !
! D71 D(9,2,21,10) 120.3773 estimate D2E/DX2 !
! D72 D(1,3,6,5) -167.267 estimate D2E/DX2 !
! D73 D(1,3,6,11) 14.538 estimate D2E/DX2 !
! D74 D(17,3,6,5) 14.531 estimate D2E/DX2 !
! D75 D(17,3,6,11) -163.664 estimate D2E/DX2 !
! D76 D(1,4,11,6) -11.5704 estimate D2E/DX2 !
! D77 D(1,4,11,15) 170.9144 estimate D2E/DX2 !
! D78 D(12,4,11,6) 175.6342 estimate D2E/DX2 !
! D79 D(12,4,11,15) -1.881 estimate D2E/DX2 !
! D80 D(1,4,12,20) 15.7647 estimate D2E/DX2 !
! D81 D(1,4,12,23) -166.3286 estimate D2E/DX2 !
! D82 D(11,4,12,20) -176.0421 estimate D2E/DX2 !
! D83 D(11,4,12,23) 1.8646 estimate D2E/DX2 !
! D84 D(3,6,11,4) -1.1932 estimate D2E/DX2 !
! D85 D(3,6,11,15) 175.9508 estimate D2E/DX2 !
! D86 D(5,6,11,4) -179.3898 estimate D2E/DX2 !
! D87 D(5,6,11,15) -2.2458 estimate D2E/DX2 !
! D88 D(17,7,16,14) -11.9503 estimate D2E/DX2 !
! D89 D(17,7,16,25) 175.3339 estimate D2E/DX2 !
! D90 D(18,7,16,14) -139.6281 estimate D2E/DX2 !
! D91 D(18,7,16,25) 47.656 estimate D2E/DX2 !
! D92 D(2,9,13,19) -177.5044 estimate D2E/DX2 !
! D93 D(2,9,13,37) 4.8154 estimate D2E/DX2 !
! D94 D(8,9,13,19) 4.1567 estimate D2E/DX2 !
! D95 D(8,9,13,37) -173.5235 estimate D2E/DX2 !
! D96 D(21,10,20,12) -61.3538 estimate D2E/DX2 !
! D97 D(21,10,20,27) 126.1551 estimate D2E/DX2 !
! D98 D(22,10,20,12) 179.4456 estimate D2E/DX2 !
! D99 D(22,10,20,27) 6.9545 estimate D2E/DX2 !
! D100 D(32,10,20,12) 22.7377 estimate D2E/DX2 !
! D101 D(32,10,20,27) -149.7534 estimate D2E/DX2 !
! D102 D(22,10,21,2) -147.4734 estimate D2E/DX2 !
! D103 D(28,10,21,2) 81.6009 estimate D2E/DX2 !
! D104 D(32,10,21,2) -19.245 estimate D2E/DX2 !
! D105 D(21,10,32,31) 13.7802 estimate D2E/DX2 !
! D106 D(22,10,32,31) 127.8703 estimate D2E/DX2 !
! D107 D(28,10,32,31) -76.5128 estimate D2E/DX2 !
! D108 D(4,11,15,23) 1.0075 estimate D2E/DX2 !
! D109 D(6,11,15,23) -176.2221 estimate D2E/DX2 !
! D110 D(4,12,20,27) -172.5353 estimate D2E/DX2 !
! D111 D(4,12,20,28) 15.6134 estimate D2E/DX2 !
! D112 D(23,12,20,27) 9.9019 estimate D2E/DX2 !
! D113 D(23,12,20,28) -161.9494 estimate D2E/DX2 !
! D114 D(4,12,23,15) -1.3842 estimate D2E/DX2 !
! D115 D(4,12,23,29) -178.28 estimate D2E/DX2 !
! D116 D(20,12,23,15) 176.6114 estimate D2E/DX2 !
! D117 D(20,12,23,29) -0.2844 estimate D2E/DX2 !
! D118 D(9,13,19,24) -177.696 estimate D2E/DX2 !
! D119 D(37,13,19,24) 0.073 estimate D2E/DX2 !
! D120 D(9,13,37,1) -2.6725 estimate D2E/DX2 !
! D121 D(9,13,37,14) 177.5734 estimate D2E/DX2 !
! D122 D(19,13,37,1) 179.3949 estimate D2E/DX2 !
! D123 D(19,13,37,14) -0.3592 estimate D2E/DX2 !
! D124 D(24,14,16,25) -2.4991 estimate D2E/DX2 !
! D125 D(24,14,16,26) -176.6279 estimate D2E/DX2 !
! D126 D(37,14,16,25) 177.4923 estimate D2E/DX2 !
! D127 D(37,14,16,26) 3.3636 estimate D2E/DX2 !
! D128 D(16,14,24,19) 179.5175 estimate D2E/DX2 !
! D129 D(16,14,24,30) -0.3135 estimate D2E/DX2 !
! D130 D(37,14,24,19) -0.4758 estimate D2E/DX2 !
! D131 D(37,14,24,30) 179.6932 estimate D2E/DX2 !
! D132 D(16,14,37,1) 0.8903 estimate D2E/DX2 !
! D133 D(16,14,37,13) -179.5149 estimate D2E/DX2 !
! D134 D(24,14,37,1) -179.1172 estimate D2E/DX2 !
! D135 D(24,14,37,13) 0.4776 estimate D2E/DX2 !
! D136 D(11,15,23,12) 0.242 estimate D2E/DX2 !
! D137 D(11,15,23,29) 177.4937 estimate D2E/DX2 !
! D138 D(13,19,24,14) 0.247 estimate D2E/DX2 !
! D139 D(13,19,24,30) -179.9039 estimate D2E/DX2 !
! D140 D(1,31,32,10) 17.5516 estimate D2E/DX2 !
! D141 D(33,31,32,10) -178.923 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 222 maximum allowed number of steps= 222.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Jul 13 17:55:02 2018, MaxMem= 33554432 cpu: 0.0
(Enter C:\G09W\l202.exe)，
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 27 0 -0.030840 0.031250 -0.039736
2 8 0 0.458970 1.942182 0.374633
3 8 0 -0.490143 -1.880513 -0.215895
4 7 0 -2.058582 0.208288 0.007084
5 8 0 -2.125167 -3.419784 0.282992
6 6 0 -1.744933 -2.242030 0.120380
7 8 0 0.952851 -3.848801 -0.967485
8 8 0 2.214059 3.410235 0.608474
9 6 0 1.769861 2.252829 0.469327
10 8 0 -0.754546 3.226396 -1.400210
11 6 0 -2.627418 -1.044271 0.228963
12 6 0 -3.091155 1.084155 0.071231
13 6 0 2.620422 1.034077 0.345574
14 6 0 3.051016 -1.076868 -0.042797
15 7 0 -3.941598 -1.019142 0.468381
16 7 0 3.062239 -2.398536 -0.313725
17 1 0 0.273193 -3.135568 -0.717502
18 1 0 0.627224 -4.740310 -0.749118
19 7 0 3.950945 0.992973 0.442675
20 7 0 -3.069916 2.421883 -0.150743
21 1 0 -0.220518 2.877004 -0.581392
22 1 0 -0.456730 4.106989 -1.691866
23 7 0 -4.224921 0.352260 0.367475
24 7 0 4.214019 -0.357775 0.196811
25 1 0 3.958059 -2.864631 -0.378778
26 1 0 2.221223 -2.984377 -0.551975
27 1 0 -3.886256 2.983687 0.037974
28 1 0 -2.260586 2.848155 -0.631680
29 1 0 -5.178687 0.664622 0.468956
30 1 0 5.168402 -0.684381 0.209312
31 8 0 0.004467 0.708843 -2.037665
32 1 0 -0.334985 1.640552 -2.124851
33 1 0 0.039571 0.217664 -2.885296
34 8 0 -0.162378 -0.096363 2.142582
35 1 0 0.015684 0.811664 2.470254
36 1 0 0.289564 -0.785511 2.670436
37 7 0 2.014510 -0.194764 0.056715
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Co 0.000000
2 O 2.015757 0.000000
3 O 1.974039 3.982780 0.000000
4 N 2.035995 3.078888 2.621605 0.000000
5 O 4.049692 5.952886 2.300336 3.639158 0.000000
6 C 2.851588 4.735976 1.348433 2.472907 1.248249
7 O 4.108913 5.964955 2.553679 5.145725 3.349917
8 O 4.108197 2.300043 5.998692 5.373043 8.098394
9 C 2.904665 1.350520 4.760427 4.364721 6.883641
10 O 3.547337 2.504375 5.249098 3.576306 6.991672
11 C 2.823325 4.297198 2.337765 1.393452 2.428629
12 C 3.238279 3.664921 3.954360 1.355531 4.611230
13 C 2.860649 2.344648 4.299500 4.763358 6.508565
14 C 3.275022 4.000952 3.635329 5.268976 5.691069
15 N 4.081120 5.305019 3.622532 2.294587 3.016103
16 N 3.942850 5.108100 3.591286 5.755107 5.320545
17 H 3.252774 5.197194 1.552242 4.140480 2.614173
18 H 4.868681 6.778409 3.116292 5.681023 3.222530
19 N 4.124590 3.619326 5.330469 6.076174 7.511130
20 N 3.868260 3.599885 5.016980 2.438792 5.933444
21 H 2.903047 1.499859 4.779148 3.293452 6.635088
22 H 4.418435 3.129747 6.166831 4.544473 7.958396
23 N 4.226013 4.946386 4.390235 2.200826 4.317919
24 N 4.269206 4.407020 4.961673 6.300949 7.040498
25 H 4.940889 5.993055 4.558675 6.766956 6.144247
26 H 3.798444 5.313673 2.946688 5.368648 4.447230
27 H 4.856661 4.480967 5.937885 3.323280 6.645744
28 H 3.641033 3.037999 5.066325 2.723550 6.335774
29 H 5.211551 5.781370 5.378586 3.186946 5.103033
30 H 5.254167 5.394898 5.799195 7.284714 7.789995
31 O 2.110000 2.747159 3.204411 2.947495 5.192914
32 H 2.651426 2.639842 4.008253 3.093108 5.882981
33 H 2.852529 3.711738 3.436372 3.573262 5.287265
34 O 2.190000 2.769004 2.975405 2.872064 4.284361
35 H 2.628928 2.422024 3.836545 3.276255 5.222310
36 H 2.848647 3.569274 3.184003 3.687122 4.297699
37 N 2.060058 2.662202 3.031394 4.093286 5.252512
6 7 8 9 10
6 C 0.000000
7 O 3.323131 0.000000
8 O 6.918089 7.534447 0.000000
9 C 5.716581 6.321537 1.247502 0.000000
10 O 5.761662 7.291150 3.589042 3.288713 0.000000
11 C 1.491710 4.702681 6.589882 5.501337 4.939681
12 C 3.588626 6.462737 5.817608 5.015351 3.494864
13 C 5.462592 5.324229 2.424948 1.491350 4.386849
14 C 4.938153 3.597354 4.610720 3.604235 5.902792
15 N 2.538090 5.833037 7.584927 6.582291 5.627923
16 N 4.829269 2.642004 5.942363 4.890666 6.883906
17 H 2.360781 1.016429 6.955049 5.716940 6.480504
18 H 3.553105 0.973912 8.413826 7.189869 8.111819
19 N 6.558365 5.866847 2.981177 2.518943 5.525039
20 N 4.856045 7.494745 5.428964 4.882265 2.751245
21 H 5.387099 6.838297 2.761753 2.335640 1.038135
22 H 6.727091 8.112105 3.593069 3.614744 0.974270
23 N 3.597463 6.800026 7.132304 6.289670 4.840338
24 N 6.250230 4.917120 4.285698 3.586563 6.331146
25 H 5.758550 3.216588 6.587119 5.629910 7.768692
26 H 4.090664 1.590171 6.499057 5.354915 6.938905
27 H 5.648024 8.432722 6.141764 5.719430 3.454691
28 H 5.171216 7.435601 4.677217 4.220324 1.732588
29 H 4.512295 7.747910 7.887367 7.127743 5.443298
30 H 7.087198 5.400859 5.064914 4.499433 7.277779
31 O 4.052802 4.776697 4.379711 3.433005 2.705647
32 H 4.701432 5.755955 4.135270 3.396324 1.793331
33 H 4.274183 4.587835 5.208391 4.288275 3.447980
34 O 3.346292 4.999704 4.505238 3.471604 4.893135
35 H 4.236358 5.866538 3.879645 3.026186 4.626519
36 H 3.572592 4.801891 5.055655 4.033320 5.809968
37 N 4.281210 3.940570 3.652434 2.494156 4.636231
11 12 13 14 15
11 C 0.000000
12 C 2.184062 0.000000
13 C 5.645614 5.718381 0.000000
14 C 5.685027 6.512241 2.189140 0.000000
15 N 1.336047 2.303224 6.876838 7.011511 0.000000
16 N 5.873733 7.081072 3.523167 1.349198 7.181097
17 H 3.699036 5.454081 4.901587 3.522750 4.863131
18 H 5.020960 6.958714 6.206024 4.449097 6.016937
19 N 6.889913 7.052478 1.334694 2.308636 8.145030
20 N 3.514855 1.356185 5.878120 7.051150 3.603303
21 H 4.671856 3.446850 3.510924 5.160050 5.488935
22 H 5.910749 4.380209 4.802377 6.472719 6.564160
23 N 2.126382 1.381614 6.879250 7.426304 1.403993
24 N 6.875870 7.447181 2.121069 1.388195 8.186896
25 H 6.859415 8.092393 4.184959 2.032660 8.156475
26 H 5.280454 6.720319 4.136777 2.141590 6.548560
27 H 4.224405 2.059494 6.799446 8.038680 4.026282
28 H 4.003280 2.072589 5.298127 6.630664 4.357972
29 H 3.080079 2.166099 7.808830 8.427496 2.089366
30 H 7.804148 8.447903 3.076340 2.168163 9.119830
31 O 3.890736 3.764462 3.553707 4.055826 4.983736
32 H 4.243108 3.567748 3.899390 4.815010 5.177497
33 H 4.289979 4.392414 4.214955 4.338712 5.350378
34 O 3.261425 3.776487 3.500158 4.007889 4.235207
35 H 3.931142 3.934718 3.368738 4.369808 4.797857
36 H 3.812681 4.656262 3.761486 3.882285 4.775601
37 N 4.722164 5.263426 1.400221 1.364681 6.026964
16 17 18 19 20
16 N 0.000000
17 H 2.912907 0.000000
18 H 3.406284 1.643634 0.000000
19 N 3.586680 5.649489 6.733352 0.000000
20 N 7.801688 6.510212 8.082320 7.189327 0.000000
21 H 6.219281 6.034343 7.666177 4.690350 2.917476
22 H 7.523582 7.344169 8.963171 5.803530 3.470358
23 N 7.818799 5.794407 7.122104 8.201278 2.426092
24 N 2.398323 4.907363 5.741645 1.397919 7.804038
25 H 1.011914 3.710307 3.840545 3.944103 8.797253
26 H 1.052274 1.960887 2.379705 4.449784 7.575274
27 H 8.796227 7.437543 8.980598 8.096200 1.008786
28 H 7.480730 6.498642 8.120224 6.571077 1.033452
29 H 8.826573 6.750713 8.025310 9.135573 2.814055
30 H 2.765469 5.552510 6.163720 2.085708 8.811834
31 O 4.688043 4.073640 5.633955 4.669851 3.993346
32 H 5.579923 5.016158 6.598022 5.037930 3.462286
33 H 4.753315 3.999760 5.430479 5.193780 4.690978
34 O 4.661716 4.196019 5.527354 4.582113 4.478246
35 H 5.228521 5.080231 6.446919 4.430602 4.356990
36 H 4.381186 4.123246 5.239065 4.640219 5.434385
37 N 2.468111 3.504272 4.820364 2.304228 5.721999
21 22 23 24 25
21 H 0.000000
22 H 1.673862 0.000000
23 N 4.828035 5.704221 0.000000
24 N 5.543872 6.731800 8.470478 0.000000
25 H 7.104078 8.355720 8.824196 2.584791 0.000000
26 H 6.349704 7.665394 7.316509 3.380970 1.749553
27 H 3.719225 4.001975 2.673513 8.763850 9.793354
28 H 2.040892 2.441834 3.329627 7.272201 8.448161
29 H 5.530037 6.230243 1.008731 9.452106 9.831297
30 H 6.507621 7.629799 9.451675 1.008798 2.562083
31 O 2.621502 3.446691 4.878480 4.883738 5.581444
32 H 1.980954 2.507112 4.796143 5.484238 6.463410
33 H 3.528131 4.098468 5.365121 5.220780 5.580119
34 O 4.032905 5.697176 4.456066 4.796584 5.567635
35 H 3.692420 5.329690 4.755572 4.915502 6.097086
36 H 4.924285 6.597211 5.194106 4.658661 5.203681
37 N 3.852050 5.260195 6.271069 2.209987 3.330949
26 27 28 29 30
26 H 0.000000
27 H 8.559622 0.000000
28 H 7.356045 1.763408 0.000000
29 H 8.313613 2.689644 3.807168 0.000000
30 H 3.815154 9.770922 8.268975 10.437887 0.000000
31 O 4.556441 4.961947 3.418175 5.757620 5.801397
32 H 5.513448 4.369594 2.719523 5.580477 6.414117
33 H 4.522949 5.622144 4.158003 6.219405 6.057656
34 O 4.613330 5.270992 4.557323 5.342610 5.700923
35 H 5.329934 5.085156 4.353239 5.568510 5.822416
36 H 4.353188 6.210812 5.532699 6.070517 5.465384
37 N 2.862721 6.702384 5.292418 7.256072 3.195316
31 32 33 34 35
31 O 0.000000
32 H 0.995445 0.000000
33 H 0.980289 1.656255 0.000000
34 O 4.260359 4.610602 5.041722 0.000000
35 H 4.509106 4.682415 5.388444 0.981626 0.000000
36 H 4.947786 5.410233 5.651108 0.978676 1.632805
37 N 3.040265 3.694285 3.567340 3.016516 3.291410
36 37
36 H 0.000000
37 N 3.186841 0.000000
Stoichiometry C6H14CoN8O8(2)
Framework group C1[X(C6H14CoN8O8)]
Deg. of freedom 105
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 27 0 -0.029331 -0.019884 0.036987
2 8 0 0.460494 -1.931871 -0.372472
3 8 0 -0.488598 1.892333 0.208240
4 7 0 -2.057070 -0.196960 -0.009837
5 8 0 -2.123451 3.430410 -0.294872
6 6 0 -1.743299 2.253053 -0.129218
7 8 0 0.954308 3.862447 0.955202
8 8 0 2.215577 -3.400574 -0.602236
9 6 0 1.771394 -2.242805 -0.466096
10 8 0 -0.753464 -3.211574 1.405324
11 6 0 -2.625808 1.055059 -0.234986
12 6 0 -3.089663 -1.072946 -0.072010
13 6 0 2.621976 -1.023779 -0.345218
14 6 0 3.052568 1.088118 0.037944
15 7 0 -3.939936 1.029380 -0.474631
16 7 0 3.063783 2.410462 0.305553
17 1 0 0.274678 3.148615 0.706862
18 1 0 0.628765 4.753417 0.734524
19 7 0 3.952522 -0.982972 -0.442128
20 7 0 -3.068527 -2.410112 0.153328
21 1 0 -0.219241 -2.864261 0.585748
22 1 0 -0.455747 -4.091444 1.699257
23 7 0 -4.223335 -0.341753 -0.370342
24 7 0 4.215596 0.368380 -0.199600
25 1 0 3.959607 2.876684 0.369633
26 1 0 2.222738 2.996932 0.542145
27 1 0 -3.884847 -2.972357 -0.034157
28 1 0 -2.259319 -2.835207 0.635513
29 1 0 -5.177091 -0.654332 -0.471249
30 1 0 5.169994 0.694916 -0.212710
31 8 0 0.005508 -0.692457 2.036620
32 1 0 -0.334000 -1.623931 2.126070
33 1 0 0.040444 -0.199152 2.883022
34 8 0 -0.160382 0.102251 -2.145674
35 1 0 0.017716 -0.806604 -2.471025
36 1 0 0.291703 0.790053 -2.675158
37 7 0 2.016049 0.205807 -0.059580
---------------------------------------------------------------------
Rotational constants (GHZ): 0.3140390 0.2193008 0.1474380
Leave Link 202 at Fri Jul 13 17:55:03 2018, MaxMem= 33554432 cpu: 0.0
(Enter C:\G09W\l301.exe)
Standard basis: LANL2DZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 1 primitive shells out of 404 were deleted.
There are 248 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
248 basis functions, 658 primitive gaussians, 250 cartesian basis functions
94 alpha electrons 93 beta electrons
nuclear repulsion energy 2513.7078757530 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Leave Link 301 at Fri Jul 13 17:55:03 2018, MaxMem= 33554432 cpu: 0.0
(Enter C:\G09W\l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 10731 NPrTT= 82079 LenC2= 10062 LenP2D= 43159.
LDataN: DoStor=T MaxTD1= 4 Len= 56
NBasis= 248 RedAO= T NBF= 248
NBsUse= 248 1.00D-06 NBFU= 248
Precomputing XC quadrature grid using
IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
NRdTot= 2426 NPtTot= 312050 NUsed= 323350 NTot= 323366
NSgBfM= 250 250 250 250 250 NAtAll= 37 37.
Leave Link 302 at Fri Jul 13 17:55:07 2018, MaxMem= 33554432 cpu: 3.0
(Enter C:\G09W\l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Jul 13 17:55:07 2018, MaxMem= 33554432 cpu: 0.0
(Enter C:\G09W\l401.exe)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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.
Harris En= -1421.88290544754
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Beta Orbitals:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 2-A.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Leave Link 401 at Fri Jul 13 17:55:57 2018, MaxMem= 33554432 cpu: 50.0
(Enter C:\G09W\l502.exe)
UHF open shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
323041 words used for storage of precomputed grid.
IEnd= 531786 IEndB= 531786 NGot= 33554432 MDV= 33102037
LenX= 33102037 LenY= 33039096
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 1
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
E= -1421.31033366254
DIIS: error= 3.69D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1421.31033366254 IErMin= 1 ErrMin= 3.69D-02
ErrMax= 3.69D-02 EMaxC= 1.00D-01 BMatC= 2.95D+00 BMatP= 2.95D+00
IDIUse=3 WtCom= 6.31D-01 WtEn= 3.69D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.157 Goal= None Shift= 0.000
Gap= 0.239 Goal= None Shift= 0.000
GapD= 0.157 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=1.03D-02 MaxDP=3.70D-01 OVMax= 3.99D-01
Cycle 2 Pass 1 IDiag 1:
RMSU= 1.83D-03 CP: 9.97D-01
E= -1421.52022173621 Delta-E= -0.209888073673 Rises=F Damp=T
DIIS: error= 1.52D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1421.52022173621 IErMin= 2 ErrMin= 1.52D-02
ErrMax= 1.52D-02 EMaxC= 1.00D-01 BMatC= 3.90D-01 BMatP= 2.95D+00
IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01
Coeff-Com: -0.355D+00 0.136D+01
Coeff-En: 0.458D-02 0.995D+00
Coeff: -0.301D+00 0.130D+01
Gap= 0.231 Goal= None Shift= 0.000
Gap= 0.316 Goal= None Shift= 0.000
RMSDP=3.92D-03 MaxDP=1.01D-01 DE=-2.10D-01 OVMax= 3.30D-01
Cycle 3 Pass 1 IDiag 1:
RMSU= 2.59D-03 CP: 9.93D-01 1.43D+00
E= -1421.61645652093 Delta-E= -0.096234784722 Rises=F Damp=F
DIIS: error= 6.47D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1421.61645652093 IErMin= 2 ErrMin= 1.52D-02
ErrMax= 6.47D-02 EMaxC= 1.00D-01 BMatC= 1.56D+00 BMatP= 3.90D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.385D+00 0.615D+00
Coeff: 0.000D+00 0.385D+00 0.615D+00
Gap= 0.411 Goal= None Shift= 0.000
Gap= 0.400 Goal= None Shift= 0.000
RMSDP=8.33D-03 MaxDP=7.39D-01 DE=-9.62D-02 OVMax= 9.06D-01
Cycle 4 Pass 1 IDiag 1:
RMSU= 4.12D-03 CP: 9.78D-01 1.77D+00 -1.76D-01
E= -1416.15434320175 Delta-E= 5.462113319179 Rises=F Damp=F
DIIS: error= 1.12D-01 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin= -1421.61645652093 IErMin= 2 ErrMin= 1.52D-02
ErrMax= 1.12D-01 EMaxC= 1.00D-01 BMatC= 1.86D+01 BMatP= 3.90D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
EnCoef did 1 forward-backward iterations
Coeff-En: 0.415D-01 0.000D+00 0.831D+00 0.128D+00
Coeff: 0.415D-01 0.000D+00 0.831D+00 0.128D+00
Gap= -0.007 Goal= None Shift= 0.000
Gap= 0.045 Goal= None Shift= 0.000
RMSDP=6.73D-03 MaxDP=6.83D-01 DE= 5.46D+00 OVMax= 9.13D-01
Cycle 5 Pass 1 IDiag 1:
RMSU= 1.44D-03 CP: 9.97D-01 1.52D+00 -5.73D-02 9.08D-02
E= -1421.71100668056 Delta-E= -5.556663478807 Rises=F Damp=F
DIIS: error= 2.69D-02 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1421.71100668056 IErMin= 2 ErrMin= 1.52D-02
ErrMax= 2.69D-02 EMaxC= 1.00D-01 BMatC= 1.15D+00 BMatP= 3.90D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.000D+00 0.444D+00 0.000D+00 0.556D+00
Coeff: 0.000D+00 0.000D+00 0.444D+00 0.000D+00 0.556D+00
Gap= 0.183 Goal= None Shift= 0.000
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=2.31D-03 MaxDP=1.03D-01 DE=-5.56D+00 OVMax= 1.70D-01
Cycle 6 Pass 1 IDiag 1:
RMSU= 8.68D-04 CP: 9.96D-01 1.46D+00 3.54D-01 2.63D-02 4.59D-01
E= -1421.93595922769 Delta-E= -0.224952547124 Rises=F Damp=F
DIIS: error= 7.41D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1421.93595922769 IErMin= 6 ErrMin= 7.41D-03
ErrMax= 7.41D-03 EMaxC= 1.00D-01 BMatC= 1.11D-01 BMatP= 3.90D-01
IDIUse=3 WtCom= 9.26D-01 WtEn= 7.41D-02
Coeff-Com: -0.692D-01 0.225D+00 0.210D+00-0.698D-02 0.250D+00 0.391D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.238D-01 0.976D+00
Coeff: -0.641D-01 0.208D+00 0.195D+00-0.646D-02 0.233D+00 0.435D+00
Gap= 0.165 Goal= None Shift= 0.000
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=1.00D-03 MaxDP=6.28D-02 DE=-2.25D-01 OVMax= 7.32D-02
Cycle 7 Pass 1 IDiag 1:
RMSU= 4.89D-04 CP: 9.96D-01 1.47D+00 3.49D-01 4.20D-02 5.94D-01
CP: 4.63D-01
E= -1421.95124970734 Delta-E= -0.015290479657 Rises=F Damp=F
DIIS: error= 4.98D-03 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1421.95124970734 IErMin= 7 ErrMin= 4.98D-03
ErrMax= 4.98D-03 EMaxC= 1.00D-01 BMatC= 4.35D-02 BMatP= 1.11D-01
IDIUse=3 WtCom= 9.50D-01 WtEn= 4.98D-02
Coeff-Com: -0.585D-02 0.102D-01 0.173D-02-0.170D-02 0.279D-01 0.386D+00
Coeff-Com: 0.582D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.319D+00
Coeff-En: 0.681D+00
Coeff: -0.556D-02 0.966D-02 0.164D-02-0.162D-02 0.265D-01 0.382D+00
Coeff: 0.587D+00
Gap= 0.159 Goal= None Shift= 0.000
Gap= 0.167 Goal= None Shift= 0.000
RMSDP=4.53D-04 MaxDP=2.20D-02 DE=-1.53D-02 OVMax= 2.66D-02
Cycle 8 Pass 1 IDiag 1:
RMSU= 1.95D-04 CP: 9.96D-01 1.46D+00 3.38D-01 3.62D-02 5.46D-01
CP: 6.63D-01 6.63D-01
E= -1421.95927244984 Delta-E= -0.008022742502 Rises=F Damp=F
DIIS: error= 1.24D-03 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1421.95927244984 IErMin= 8 ErrMin= 1.24D-03
ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 4.42D-03 BMatP= 4.35D-02
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02
Coeff-Com: 0.358D-02-0.126D-01-0.146D-01 0.699D-03-0.406D-02 0.223D+00
Coeff-Com: 0.391D+00 0.412D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.428D-01 0.957D+00
Coeff: 0.354D-02-0.124D-01-0.144D-01 0.690D-03-0.401D-02 0.220D+00
Coeff: 0.387D+00 0.419D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=1.56D-04 MaxDP=6.65D-03 DE=-8.02D-03 OVMax= 6.93D-03
Cycle 9 Pass 1 IDiag 1:
RMSU= 5.13D-05 CP: 9.96D-01 1.46D+00 3.39D-01 3.83D-02 5.52D-01
CP: 6.86D-01 7.29D-01 5.39D-01
E= -1421.96027545988 Delta-E= -0.001003010034 Rises=F Damp=F
DIIS: error= 3.47D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1421.96027545988 IErMin= 9 ErrMin= 3.47D-04
ErrMax= 3.47D-04 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 4.42D-03
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03
Coeff-Com: 0.158D-02-0.663D-02-0.999D-02 0.585D-03-0.329D-02 0.115D+00
Coeff-Com: 0.198D+00 0.254D+00 0.451D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.158D-02-0.661D-02-0.995D-02 0.583D-03-0.328D-02 0.115D+00
Coeff: 0.197D+00 0.253D+00 0.453D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=4.00D-05 MaxDP=2.16D-03 DE=-1.00D-03 OVMax= 2.66D-03
Cycle 10 Pass 1 IDiag 1:
RMSU= 2.36D-05 CP: 9.96D-01 1.46D+00 3.37D-01 3.85D-02 5.53D-01
CP: 6.96D-01 7.29D-01 5.42D-01 7.38D-01
E= -1421.96033628214 Delta-E= -0.000060822260 Rises=F Damp=F
DIIS: error= 2.60D-04 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1421.96033628214 IErMin=10 ErrMin= 2.60D-04
ErrMax= 2.60D-04 EMaxC= 1.00D-01 BMatC= 5.40D-05 BMatP= 2.83D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03
Coeff-Com: -0.242D-03-0.190D-02-0.432D-02 0.182D-03-0.333D-03 0.300D-01
Coeff-Com: 0.420D-01 0.725D-01 0.293D+00 0.569D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.241D-03-0.189D-02-0.431D-02 0.182D-03-0.332D-03 0.300D-01
Coeff: 0.419D-01 0.723D-01 0.292D+00 0.570D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.169 Goal= None Shift= 0.000
RMSDP=2.33D-05 MaxDP=2.20D-03 DE=-6.08D-05 OVMax= 3.27D-03
Cycle 11 Pass 1 IDiag 1:
RMSU= 1.38D-05 CP: 9.96D-01 1.46D+00 3.35D-01 3.86D-02 5.54D-01
CP: 7.00D-01 7.31D-01 5.57D-01 8.94D-01 1.12D+00
E= -1421.96035435163 Delta-E= -0.000018069487 Rises=F Damp=F
DIIS: error= 1.01D-04 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1421.96035435163 IErMin=11 ErrMin= 1.01D-04
ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 5.40D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
Coeff-Com: -0.991D-03 0.144D-02-0.773D-03 0.554D-04 0.235D-03-0.531D-02
Coeff-Com: -0.162D-01-0.753D-02 0.949D-01 0.354D+00 0.580D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.990D-03 0.144D-02-0.772D-03 0.554D-04 0.235D-03-0.531D-02
Coeff: -0.161D-01-0.752D-02 0.948D-01 0.354D+00 0.580D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.80D-05 MaxDP=2.19D-03 DE=-1.81D-05 OVMax= 2.99D-03
Cycle 12 Pass 1 IDiag 1:
RMSU= 8.36D-06 CP: 9.96D-01 1.46D+00 3.35D-01 3.88D-02 5.54D-01
CP: 7.03D-01 7.32D-01 5.64D-01 9.95D-01 1.43D+00
CP: 1.33D+00
E= -1421.96036371028 Delta-E= -0.000009358656 Rises=F Damp=F
DIIS: error= 9.38D-05 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1421.96036371028 IErMin=12 ErrMin= 9.38D-05
ErrMax= 9.38D-05 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 1.05D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.491D-03 0.874D-03 0.191D-03-0.908D-06 0.250D-03-0.762D-02
Coeff-Com: -0.151D-01-0.144D-01 0.328D-02 0.900D-01 0.339D+00 0.604D+00
Coeff: -0.491D-03 0.874D-03 0.191D-03-0.908D-06 0.250D-03-0.762D-02
Coeff: -0.151D-01-0.144D-01 0.328D-02 0.900D-01 0.339D+00 0.604D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.60D-05 MaxDP=2.08D-03 DE=-9.36D-06 OVMax= 2.79D-03
Cycle 13 Pass 1 IDiag 1:
RMSU= 4.16D-06 CP: 9.96D-01 1.46D+00 3.35D-01 3.88D-02 5.53D-01
CP: 7.04D-01 7.34D-01 5.70D-01 1.08D+00 1.71D+00
CP: 1.82D+00 1.46D+00
E= -1421.96037101582 Delta-E= -0.000007305541 Rises=F Damp=F
DIIS: error= 8.26D-05 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -1421.96037101582 IErMin=13 ErrMin= 8.26D-05
ErrMax= 8.26D-05 EMaxC= 1.00D-01 BMatC= 2.70D-06 BMatP= 4.03D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.386D-03-0.523D-03 0.521D-03-0.184D-04 0.485D-04-0.782D-03
Coeff-Com: 0.262D-02-0.800D-03-0.563D-01-0.155D+00-0.154D+00 0.374D+00
Coeff-Com: 0.990D+00
Coeff: 0.386D-03-0.523D-03 0.521D-03-0.184D-04 0.485D-04-0.782D-03
Coeff: 0.262D-02-0.800D-03-0.563D-01-0.155D+00-0.154D+00 0.374D+00
Coeff: 0.990D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=2.92D-05 MaxDP=3.83D-03 DE=-7.31D-06 OVMax= 4.98D-03
Cycle 14 Pass 1 IDiag 1:
RMSU= 3.89D-06 CP: 9.96D-01 1.46D+00 3.35D-01 3.90D-02 5.53D-01
CP: 7.05D-01 7.36D-01 5.80D-01 1.23D+00 2.19D+00
CP: 2.74D+00 2.65D+00 2.08D+00
E= -1421.96038362248 Delta-E= -0.000012606653 Rises=F Damp=F
DIIS: error= 9.58D-05 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -1421.96038362248 IErMin=13 ErrMin= 8.26D-05
ErrMax= 9.58D-05 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 2.70D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.564D-03-0.829D-03 0.313D-03-0.222D-04-0.480D-04 0.287D-02
Coeff-Com: 0.925D-02 0.710D-02-0.462D-01-0.151D+00-0.275D+00 0.625D-01
Coeff-Com: 0.765D+00 0.626D+00
Coeff: 0.564D-03-0.829D-03 0.313D-03-0.222D-04-0.480D-04 0.287D-02
Coeff: 0.925D-02 0.710D-02-0.462D-01-0.151D+00-0.275D+00 0.625D-01
Coeff: 0.765D+00 0.626D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=2.35D-05 MaxDP=2.96D-03 DE=-1.26D-05 OVMax= 3.68D-03
Cycle 15 Pass 1 IDiag 1:
RMSU= 9.06D-06 CP: 9.96D-01 1.46D+00 3.35D-01 3.91D-02 5.53D-01
CP: 7.06D-01 7.37D-01 5.87D-01 1.33D+00 2.57D+00
CP: 3.00D+00 3.00D+00 3.00D+00 1.77D+00
E= -1421.96039374067 Delta-E= -0.000010118189 Rises=F Damp=F
DIIS: error= 1.08D-04 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -1421.96039374067 IErMin=13 ErrMin= 8.26D-05
ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 2.47D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.419D-03-0.656D-03 0.140D-03-0.859D-05-0.354D-04 0.246D-02
Coeff-Com: 0.676D-02 0.638D-02-0.236D-01-0.787D-01-0.181D+00-0.144D-01
Coeff-Com: 0.372D+00 0.426D+00 0.484D+00
Coeff: 0.419D-03-0.656D-03 0.140D-03-0.859D-05-0.354D-04 0.246D-02
Coeff: 0.676D-02 0.638D-02-0.236D-01-0.787D-01-0.181D+00-0.144D-01
Coeff: 0.372D+00 0.426D+00 0.484D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.35D-05 MaxDP=1.54D-03 DE=-1.01D-05 OVMax= 1.79D-03
Cycle 16 Pass 1 IDiag 1:
RMSU= 2.42D-06 CP: 9.96D-01 1.46D+00 3.35D-01 3.91D-02 5.52D-01
CP: 7.06D-01 7.37D-01 5.90D-01 1.39D+00 2.77D+00
CP: 3.00D+00 3.00D+00 3.00D+00 2.55D+00 1.89D+00
E= -1421.96039978271 Delta-E= -0.000006042046 Rises=F Damp=F
DIIS: error= 1.15D-04 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -1421.96039978271 IErMin=13 ErrMin= 8.26D-05
ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 2.13D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.638D-03-0.102D-02 0.203D-03-0.141D-04-0.336D-04 0.370D-02
Coeff-Com: 0.989D-02 0.905D-02-0.325D-01-0.108D+00-0.287D+00-0.877D-01
Coeff-Com: 0.463D+00 0.790D+00 0.124D+01-0.100D+01
Coeff: 0.638D-03-0.102D-02 0.203D-03-0.141D-04-0.336D-04 0.370D-02
Coeff: 0.989D-02 0.905D-02-0.325D-01-0.108D+00-0.287D+00-0.877D-01
Coeff: 0.463D+00 0.790D+00 0.124D+01-0.100D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.13D-05 MaxDP=1.07D-03 DE=-6.04D-06 OVMax= 1.74D-03
Cycle 17 Pass 1 IDiag 1:
RMSU= 1.82D-06 CP: 9.96D-01 1.46D+00 3.35D-01 3.91D-02 5.53D-01
CP: 7.06D-01 7.37D-01 5.87D-01 1.35D+00 2.64D+00
CP: 3.00D+00 3.00D+00 3.00D+00 1.62D+00 1.17D+00
CP: -2.56D-02
E= -1421.96039464536 Delta-E= 0.000005137349 Rises=F Damp=F
DIIS: error= 1.08D-04 at cycle 17 NSaved= 17.
NSaved=17 IEnMin=16 EnMin= -1421.96039978271 IErMin=13 ErrMin= 8.26D-05
ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 2.13D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.766D-03-0.127D-02-0.121D-03 0.273D-05-0.206D-03 0.678D-02
Coeff-Com: 0.132D-01 0.169D-01 0.890D-02 0.122D-01-0.285D+00-0.425D+00
Coeff-Com: -0.345D+00 0.102D+01 0.402D+01-0.686D+01 0.382D+01
Coeff: 0.766D-03-0.127D-02-0.121D-03 0.273D-05-0.206D-03 0.678D-02
Coeff: 0.132D-01 0.169D-01 0.890D-02 0.122D-01-0.285D+00-0.425D+00
Coeff: -0.345D+00 0.102D+01 0.402D+01-0.686D+01 0.382D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=3.78D-05 MaxDP=4.23D-03 DE= 5.14D-06 OVMax= 6.09D-03
Cycle 18 Pass 1 IDiag 1:
RMSU= 1.07D-05 CP: 9.96D-01 1.46D+00 3.35D-01 3.91D-02 5.53D-01
CP: 7.05D-01 7.37D-01 5.84D-01 1.30D+00 2.40D+00
CP: 2.97D+00 2.67D+00 7.48D-01 -2.20D+00 -4.15D-01
CP: -7.85D-01 3.00D+00
E= -1421.96038083063 Delta-E= 0.000013814728 Rises=F Damp=F
DIIS: error= 8.48D-05 at cycle 18 NSaved= 18.
NSaved=18 IEnMin=16 EnMin= -1421.96039978271 IErMin=13 ErrMin= 8.26D-05
ErrMax= 8.48D-05 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 2.09D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.663D-04 0.119D-03-0.657D-03 0.296D-04-0.394D-03 0.526D-02
Coeff-Com: 0.538D-02 0.146D-01 0.757D-01 0.183D+00 0.146D+00-0.418D+00
Coeff-Com: -0.112D+01-0.274D+00 0.283D+01-0.658D+01 0.463D+01 0.150D+01
Coeff: -0.663D-04 0.119D-03-0.657D-03 0.296D-04-0.394D-03 0.526D-02
Coeff: 0.538D-02 0.146D-01 0.757D-01 0.183D+00 0.146D+00-0.418D+00
Coeff: -0.112D+01-0.274D+00 0.283D+01-0.658D+01 0.463D+01 0.150D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=4.65D-05 MaxDP=5.33D-03 DE= 1.38D-05 OVMax= 6.93D-03
Cycle 19 Pass 1 IDiag 1:
RMSU= 1.80D-05 CP: 9.96D-01 1.46D+00 3.35D-01 3.91D-02 5.52D-01
CP: 7.05D-01 7.36D-01 5.83D-01 1.29D+00 2.32D+00
CP: 2.64D+00 1.82D+00 -1.99D+00 -3.00D+00 -1.08D+00
CP: -1.91D+00 3.00D+00 3.00D+00
E= -1421.96037130590 Delta-E= 0.000009524739 Rises=F Damp=F
DIIS: error= 5.76D-05 at cycle 19 NSaved= 19.
NSaved=19 IEnMin=16 EnMin= -1421.96039978271 IErMin=19 ErrMin= 5.76D-05
ErrMax= 5.76D-05 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.70D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.881D-03 0.132D-02-0.611D-03 0.351D-04-0.888D-04-0.178D-02
Coeff-Com: -0.877D-02-0.279D-02 0.654D-01 0.143D+00 0.495D+00 0.200D-01
Coeff-Com: -0.655D+00-0.153D+01-0.156D+01 0.751D+00 0.592D+00 0.165D+01
Coeff-Com: 0.104D+01
Coeff: -0.881D-03 0.132D-02-0.611D-03 0.351D-04-0.888D-04-0.178D-02
Coeff: -0.877D-02-0.279D-02 0.654D-01 0.143D+00 0.495D+00 0.200D-01
Coeff: -0.655D+00-0.153D+01-0.156D+01 0.751D+00 0.592D+00 0.165D+01
Coeff: 0.104D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=4.81D-05 MaxDP=5.29D-03 DE= 9.52D-06 OVMax= 6.58D-03
Cycle 20 Pass 1 IDiag 1:
Restarting incremental Fock formation.
E= -1421.96036727400 Delta-E= 0.000004031891 Rises=F Damp=F
DIIS: error= 3.33D-05 at cycle 20 NSaved= 20.
NSaved=20 IEnMin=16 EnMin= -1421.96039978271 IErMin=20 ErrMin= 3.33D-05
ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 1.36D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.777D-03 0.101D-02-0.202D-03 0.156D-04 0.339D-03-0.457D-02
Coeff-Com: -0.981D-02-0.120D-01-0.584D-02-0.486D-01 0.314D+00 0.351D+00
Coeff-Com: 0.423D+00-0.116D+01-0.382D+01 0.610D+01-0.326D+01 0.321D+00
Coeff-Com: 0.907D+00 0.912D+00
Coeff: -0.777D-03 0.101D-02-0.202D-03 0.156D-04 0.339D-03-0.457D-02
Coeff: -0.981D-02-0.120D-01-0.584D-02-0.486D-01 0.314D+00 0.351D+00
Coeff: 0.423D+00-0.116D+01-0.382D+01 0.610D+01-0.326D+01 0.321D+00
Coeff: 0.907D+00 0.912D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=3.76D-05 MaxDP=3.94D-03 DE= 4.03D-06 OVMax= 4.61D-03
Cycle 21 Pass 1 IDiag 1:
RMSU= 2.95D-05 CP: 1.00D+00
E= -1421.96036676499 Delta-E= 0.000000509013 Rises=F Damp=F
DIIS: error= 2.04D-05 at cycle 21 NSaved= 20.
NSaved=20 IEnMin=15 EnMin= -1421.96039978271 IErMin=20 ErrMin= 2.04D-05
ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 8.67D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.222D-03 0.266D-03 0.297D-04 0.235D-03-0.166D-02-0.183D-02
Coeff-Com: -0.525D-02-0.276D-01-0.813D-01-0.489D-02 0.199D+00 0.463D+00
Coeff-Com: -0.929D-01-0.162D+01 0.309D+01-0.201D+01-0.361D+00 0.157D+00
Coeff-Com: 0.544D+00 0.749D+00
Coeff: -0.222D-03 0.266D-03 0.297D-04 0.235D-03-0.166D-02-0.183D-02
Coeff: -0.525D-02-0.276D-01-0.813D-01-0.489D-02 0.199D+00 0.463D+00
Coeff: -0.929D-01-0.162D+01 0.309D+01-0.201D+01-0.361D+00 0.157D+00
Coeff: 0.544D+00 0.749D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.35D-05 MaxDP=1.43D-03 DE= 5.09D-07 OVMax= 1.77D-03
Cycle 22 Pass 1 IDiag 1:
RMSU= 1.54D-06 CP: 1.00D+00 1.35D+00
E= -1421.96036692035 Delta-E= -0.000000155355 Rises=F Damp=F
DIIS: error= 1.78D-05 at cycle 22 NSaved= 20.
NSaved=20 IEnMin=14 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.78D-05
ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 8.78D-08 BMatP= 2.55D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.652D-04 0.399D-04 0.168D-04 0.412D-03 0.190D-02 0.465D-03
Coeff-Com: -0.149D-01-0.369D-01-0.779D-01 0.421D-01 0.177D+00 0.210D+00
Coeff-Com: -0.106D+00 0.462D+00-0.454D+00-0.292D+00-0.112D+00 0.123D+00
Coeff-Com: 0.456D+00 0.621D+00
Coeff: 0.652D-04 0.399D-04 0.168D-04 0.412D-03 0.190D-02 0.465D-03
Coeff: -0.149D-01-0.369D-01-0.779D-01 0.421D-01 0.177D+00 0.210D+00
Coeff: -0.106D+00 0.462D+00-0.454D+00-0.292D+00-0.112D+00 0.123D+00
Coeff: 0.456D+00 0.621D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=4.16D-06 MaxDP=4.42D-04 DE=-1.55D-07 OVMax= 5.56D-04
Cycle 23 Pass 1 IDiag 1:
RMSU= 9.28D-07 CP: 1.00D+00 1.45D+00 1.46D+00
E= -1421.96036705935 Delta-E= -0.000000139002 Rises=F Damp=F
DIIS: error= 1.69D-05 at cycle 23 NSaved= 20.
NSaved=20 IEnMin=13 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.69D-05
ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 8.78D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.787D-05-0.732D-05 0.839D-04-0.174D-03 0.333D-03 0.442D-02
Coeff-Com: 0.162D-01 0.121D-01-0.175D-01-0.713D-01-0.136D-01 0.153D+00
Coeff-Com: -0.243D+00 0.179D+00 0.234D-01-0.273D-01-0.722D-01-0.533D-01
Coeff-Com: 0.191D+00 0.920D+00
Coeff: -0.787D-05-0.732D-05 0.839D-04-0.174D-03 0.333D-03 0.442D-02
Coeff: 0.162D-01 0.121D-01-0.175D-01-0.713D-01-0.136D-01 0.153D+00
Coeff: -0.243D+00 0.179D+00 0.234D-01-0.273D-01-0.722D-01-0.533D-01
Coeff: 0.191D+00 0.920D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=2.99D-06 MaxDP=2.45D-04 DE=-1.39D-07 OVMax= 4.09D-04
Cycle 24 Pass 1 IDiag 1:
RMSU= 8.12D-07 CP: 1.00D+00 1.49D+00 2.15D+00 2.11D+00
E= -1421.96036722288 Delta-E= -0.000000163533 Rises=F Damp=F
DIIS: error= 1.78D-05 at cycle 24 NSaved= 20.
NSaved=20 IEnMin=12 EnMin= -1421.96039978271 IErMin=19 ErrMin= 1.69D-05
ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 4.17D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.174D-04-0.203D-04-0.291D-03 0.159D-03 0.428D-02 0.127D-01
Coeff-Com: 0.140D-01-0.199D-01-0.611D-01-0.304D-01 0.139D+00-0.269D+00
Coeff-Com: 0.194D+00 0.628D-01 0.113D-02-0.685D-01-0.118D+00-0.474D-01
Coeff-Com: 0.405D+00 0.781D+00
Coeff: -0.174D-04-0.203D-04-0.291D-03 0.159D-03 0.428D-02 0.127D-01
Coeff: 0.140D-01-0.199D-01-0.611D-01-0.304D-01 0.139D+00-0.269D+00
Coeff: 0.194D+00 0.628D-01 0.113D-02-0.685D-01-0.118D+00-0.474D-01
Coeff: 0.405D+00 0.781D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=2.41D-06 MaxDP=2.21D-04 DE=-1.64D-07 OVMax= 2.94D-04
Cycle 25 Pass 1 IDiag 1:
RMSU= 4.56D-07 CP: 1.00D+00 1.50D+00 2.74D+00 3.00D+00 1.66D+00
E= -1421.96036737080 Delta-E= -0.000000147917 Rises=F Damp=F
DIIS: error= 1.84D-05 at cycle 25 NSaved= 20.
NSaved=20 IEnMin=11 EnMin= -1421.96039978271 IErMin=18 ErrMin= 1.69D-05
ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 3.68D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.844D-04 0.792D-04 0.265D-03 0.182D-02 0.472D-02 0.237D-02
Coeff-Com: -0.111D-01-0.209D-01-0.387D-02 0.769D-01-0.128D+00 0.778D-01
Coeff-Com: 0.198D-01 0.257D-03-0.273D-01-0.494D-01-0.459D-01 0.124D+00
Coeff-Com: 0.508D+00 0.471D+00
Coeff: 0.844D-04 0.792D-04 0.265D-03 0.182D-02 0.472D-02 0.237D-02
Coeff: -0.111D-01-0.209D-01-0.387D-02 0.769D-01-0.128D+00 0.778D-01
Coeff: 0.198D-01 0.257D-03-0.273D-01-0.494D-01-0.459D-01 0.124D+00
Coeff: 0.508D+00 0.471D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.27D-06 MaxDP=1.15D-04 DE=-1.48D-07 OVMax= 1.56D-04
Cycle 26 Pass 1 IDiag 1:
RMSU= 3.60D-07 CP: 1.00D+00 1.51D+00 3.00D+00 3.00D+00 2.02D+00
CP: 2.26D+00
E= -1421.96036745112 Delta-E= -0.000000080323 Rises=F Damp=F
DIIS: error= 1.86D-05 at cycle 26 NSaved= 20.
NSaved=20 IEnMin=10 EnMin= -1421.96039978271 IErMin=17 ErrMin= 1.69D-05
ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 3.62D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-03 0.150D-03 0.274D-02 0.749D-02 0.609D-02-0.147D-01
Coeff-Com: -0.315D-01-0.103D-01 0.981D-01-0.166D+00 0.102D+00 0.309D-01
Coeff-Com: 0.482D-02-0.346D-01-0.740D-01-0.836D-01 0.146D+00 0.708D+00
Coeff-Com: 0.809D+00-0.501D+00
Coeff: -0.117D-03 0.150D-03 0.274D-02 0.749D-02 0.609D-02-0.147D-01
Coeff: -0.315D-01-0.103D-01 0.981D-01-0.166D+00 0.102D+00 0.309D-01
Coeff: 0.482D-02-0.346D-01-0.740D-01-0.836D-01 0.146D+00 0.708D+00
Coeff: 0.809D+00-0.501D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=8.10D-07 MaxDP=6.93D-05 DE=-8.03D-08 OVMax= 9.43D-05
Cycle 27 Pass 1 IDiag 1:
RMSU= 6.59D-08 CP: 1.00D+00 1.50D+00 2.86D+00 3.00D+00 1.76D+00
CP: 1.42D+00 4.11D-01
E= -1421.96036740014 Delta-E= 0.000000050979 Rises=F Damp=F
DIIS: error= 1.85D-05 at cycle 27 NSaved= 20.
NSaved=20 IEnMin= 9 EnMin= -1421.96039978271 IErMin=16 ErrMin= 1.69D-05
ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 3.59D-08 BMatP= 3.61D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.218D-03 0.286D-02 0.447D-02 0.897D-02-0.148D-01-0.209D-01
Coeff-Com: -0.416D-01 0.615D-01-0.159D+00 0.108D+00 0.771D-01 0.412D-01
Coeff-Com: -0.337D-01-0.141D+00-0.318D+00-0.230D+00 0.135D+01 0.308D+01
Coeff-Com: -0.762D+01 0.484D+01
Coeff: 0.218D-03 0.286D-02 0.447D-02 0.897D-02-0.148D-01-0.209D-01
Coeff: -0.416D-01 0.615D-01-0.159D+00 0.108D+00 0.771D-01 0.412D-01
Coeff: -0.337D-01-0.141D+00-0.318D+00-0.230D+00 0.135D+01 0.308D+01
Coeff: -0.762D+01 0.484D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=5.13D-06 MaxDP=4.04D-04 DE= 5.10D-08 OVMax= 5.66D-04
Cycle 28 Pass 1 IDiag 1:
RMSU= 8.02D-07 CP: 1.00D+00 1.50D+00 1.80D+00 1.29D+00 1.62D-01
CP: -2.27D+00 6.61D-01 3.00D+00
E= -1421.96036710046 Delta-E= 0.000000299685 Rises=F Damp=F
DIIS: error= 1.77D-05 at cycle 28 NSaved= 20.
NSaved=20 IEnMin= 8 EnMin= -1421.96039978271 IErMin=15 ErrMin= 1.69D-05
ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 3.59D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.350D-03 0.102D-02-0.604D-02-0.782D-02-0.477D-02 0.182D-01
Coeff-Com: 0.786D-01-0.148D+00 0.836D-01-0.169D-02-0.384D-02-0.744D-03
Coeff-Com: -0.466D-02-0.873D-01-0.350D+00-0.448D-01 0.137D+01-0.566D+01
Coeff-Com: 0.388D+01 0.189D+01
Coeff: -0.350D-03 0.102D-02-0.604D-02-0.782D-02-0.477D-02 0.182D-01
Coeff: 0.786D-01-0.148D+00 0.836D-01-0.169D-02-0.384D-02-0.744D-03
Coeff: -0.466D-02-0.873D-01-0.350D+00-0.448D-01 0.137D+01-0.566D+01
Coeff: 0.388D+01 0.189D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=5.77D-06 MaxDP=5.34D-04 DE= 3.00D-07 OVMax= 6.23D-04
Cycle 29 Pass 1 IDiag 1:
RMSU= 1.66D-06 CP: 1.00D+00 1.50D+00 7.86D-01 -9.01D-01 -1.67D+00
CP: -3.00D+00 2.00D+00 3.00D+00 2.76D+00
E= -1421.96036683271 Delta-E= 0.000000267746 Rises=F Damp=F
DIIS: error= 1.65D-05 at cycle 29 NSaved= 20.
NSaved=20 IEnMin= 7 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.65D-05
ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 3.21D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.766D-03-0.106D-01-0.406D-02 0.303D-02 0.396D-01 0.660D-01
Coeff-Com: -0.912D-01 0.387D-01-0.367D-01-0.313D-01 0.854D-02 0.777D-01
Coeff-Com: 0.904D-01-0.229D+00-0.583D+00-0.428D+00-0.291D+00 0.131D+00
Coeff-Com: 0.123D+01 0.102D+01
Coeff: 0.766D-03-0.106D-01-0.406D-02 0.303D-02 0.396D-01 0.660D-01
Coeff: -0.912D-01 0.387D-01-0.367D-01-0.313D-01 0.854D-02 0.777D-01
Coeff: 0.904D-01-0.229D+00-0.583D+00-0.428D+00-0.291D+00 0.131D+00
Coeff: 0.123D+01 0.102D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=3.84D-06 MaxDP=4.20D-04 DE= 2.68D-07 OVMax= 4.83D-04
Cycle 30 Pass 1 IDiag 1:
RMSU= 1.05D-06 CP: 1.00D+00 1.50D+00 2.30D-01 -2.13D+00 -2.86D+00
CP: -3.00D+00 2.79D+00 3.00D+00 3.00D+00 1.87D+00
E= -1421.96036671836 Delta-E= 0.000000114354 Rises=F Damp=F
DIIS: error= 1.52D-05 at cycle 30 NSaved= 20.
NSaved=20 IEnMin= 6 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.52D-05
ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 2.82D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.237D-02 0.786D-02-0.855D-03 0.210D-01-0.113D-01 0.822D-01
Coeff-Com: -0.528D-01-0.590D-01-0.441D-01 0.127D-01 0.142D+00 0.368D+00
Coeff-Com: 0.362D+00-0.141D+01-0.360D+01 0.920D+01-0.574D+01-0.427D+00
Coeff-Com: 0.984D+00 0.116D+01
Coeff: -0.237D-02 0.786D-02-0.855D-03 0.210D-01-0.113D-01 0.822D-01
Coeff: -0.528D-01-0.590D-01-0.441D-01 0.127D-01 0.142D+00 0.368D+00
Coeff: 0.362D+00-0.141D+01-0.360D+01 0.920D+01-0.574D+01-0.427D+00
Coeff: 0.984D+00 0.116D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=3.58D-06 MaxDP=4.37D-04 DE= 1.14D-07 OVMax= 4.88D-04
Cycle 31 Pass 1 IDiag 1:
RMSU= 9.10D-07 CP: 1.00D+00 1.51D+00 1.99D-01 -2.37D+00 -3.00D+00
CP: -3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.75D+00
CP: 2.57D+00
E= -1421.96036674792 Delta-E= -0.000000029557 Rises=F Damp=F
DIIS: error= 1.34D-05 at cycle 31 NSaved= 20.
NSaved=20 IEnMin= 5 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.34D-05
ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.65D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.379D-02 0.176D-02 0.246D-02-0.326D-01 0.111D+00-0.736D-01
Coeff-Com: -0.306D-01-0.132D-01 0.864D-02 0.635D-01 0.178D+00 0.268D+00
Coeff-Com: -0.582D+00-0.196D+01 0.595D+01-0.387D+01-0.823D+00 0.323D+00
Coeff-Com: 0.732D+00 0.739D+00
Coeff: 0.379D-02 0.176D-02 0.246D-02-0.326D-01 0.111D+00-0.736D-01
Coeff: -0.306D-01-0.132D-01 0.864D-02 0.635D-01 0.178D+00 0.268D+00
Coeff: -0.582D+00-0.196D+01 0.595D+01-0.387D+01-0.823D+00 0.323D+00
Coeff: 0.732D+00 0.739D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=2.12D-06 MaxDP=2.08D-04 DE=-2.96D-08 OVMax= 2.25D-04
Cycle 32 Pass 1 IDiag 1:
RMSU= 7.66D-07 CP: 1.00D+00 1.52D+00 3.78D-01 -2.10D+00 -3.00D+00
CP: -3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 1.69D+00
E= -1421.96036681327 Delta-E= -0.000000065351 Rises=F Damp=F
DIIS: error= 1.32D-05 at cycle 32 NSaved= 20.
NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.32D-05
ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 2.23D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.351D-02-0.497D-02-0.904D-02 0.195D-01-0.196D-01 0.663D-02
Coeff-Com: 0.140D-01-0.525D-04-0.267D-01-0.616D-01-0.160D-01 0.304D+00
Coeff-Com: 0.568D+00-0.774D+00 0.332D+00-0.258D+00-0.287D+00-0.109D+00
Coeff-Com: 0.447D+00 0.871D+00
Coeff: 0.351D-02-0.497D-02-0.904D-02 0.195D-01-0.196D-01 0.663D-02
Coeff: 0.140D-01-0.525D-04-0.267D-01-0.616D-01-0.160D-01 0.304D+00
Coeff: 0.568D+00-0.774D+00 0.332D+00-0.258D+00-0.287D+00-0.109D+00
Coeff: 0.447D+00 0.871D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=2.14D-06 MaxDP=1.98D-04 DE=-6.54D-08 OVMax= 2.15D-04
Cycle 33 Pass 1 IDiag 1:
RMSU= 4.04D-07 CP: 1.00D+00 1.53D+00 6.86D-01 -1.54D+00 -3.00D+00
CP: -3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 2.60D+00 2.37D+00
E= -1421.96036690874 Delta-E= -0.000000095479 Rises=F Damp=F
DIIS: error= 1.31D-05 at cycle 33 NSaved= 20.
NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.31D-05
ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.06D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.196D-03-0.182D-02 0.170D-02-0.110D-02-0.106D-02 0.181D-02
Coeff-Com: 0.331D-02-0.153D-02-0.958D-02-0.948D-02 0.100D-01 0.624D-01
Coeff-Com: 0.507D-01-0.635D-02-0.180D-01-0.764D-01-0.670D-01 0.527D-02
Coeff-Com: 0.258D+00 0.799D+00
Coeff: 0.196D-03-0.182D-02 0.170D-02-0.110D-02-0.106D-02 0.181D-02
Coeff: 0.331D-02-0.153D-02-0.958D-02-0.948D-02 0.100D-01 0.624D-01
Coeff: 0.507D-01-0.635D-02-0.180D-01-0.764D-01-0.670D-01 0.527D-02
Coeff: 0.258D+00 0.799D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.47D-06 MaxDP=1.53D-04 DE=-9.55D-08 OVMax= 1.65D-04
Cycle 34 Pass 1 IDiag 1:
RMSU= 2.80D-07 CP: 1.00D+00 1.53D+00 9.34D-01 -1.07D+00 -2.76D+00
CP: -3.00D+00 2.91D+00 3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 1.66D+00
E= -1421.96036697842 Delta-E= -0.000000069679 Rises=F Damp=F
DIIS: error= 1.30D-05 at cycle 34 NSaved= 20.
NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.30D-05
ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.00D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.216D-04-0.158D-02 0.190D-02-0.952D-03-0.132D-02 0.156D-02
Coeff-Com: 0.312D-02-0.966D-03-0.728D-02-0.112D-01 0.103D-02 0.602D-01
Coeff-Com: 0.884D-01-0.106D+00 0.403D-01-0.498D-01-0.596D-01 0.129D+00
Coeff-Com: 0.381D+00 0.533D+00
Coeff: -0.216D-04-0.158D-02 0.190D-02-0.952D-03-0.132D-02 0.156D-02
Coeff: 0.312D-02-0.966D-03-0.728D-02-0.112D-01 0.103D-02 0.602D-01
Coeff: 0.884D-01-0.106D+00 0.403D-01-0.498D-01-0.596D-01 0.129D+00
Coeff: 0.381D+00 0.533D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=9.56D-07 MaxDP=9.99D-05 DE=-6.97D-08 OVMax= 1.10D-04
Cycle 35 Pass 1 IDiag 1:
RMSU= 2.73D-07 CP: 1.00D+00 1.53D+00 1.10D+00 -7.56D-01 -2.55D+00
CP: -3.00D+00 2.76D+00 3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 2.09D+00 2.46D+00
E= -1421.96036702389 Delta-E= -0.000000045468 Rises=F Damp=F
DIIS: error= 1.29D-05 at cycle 35 NSaved= 20.
NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.29D-05
ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.00D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.813D-03-0.597D-03 0.346D-02-0.358D-02 0.738D-03 0.306D-03
Coeff-Com: 0.123D-02-0.549D-03-0.276D-02 0.324D-03 0.295D-01 0.311D-01
Coeff-Com: 0.321D-01-0.420D-01-0.435D-01-0.399D-01 0.112D+00 0.321D+00
Coeff-Com: 0.515D+00 0.868D-01
Coeff: -0.813D-03-0.597D-03 0.346D-02-0.358D-02 0.738D-03 0.306D-03
Coeff: 0.123D-02-0.549D-03-0.276D-02 0.324D-03 0.295D-01 0.311D-01
Coeff: 0.321D-01-0.420D-01-0.435D-01-0.399D-01 0.112D+00 0.321D+00
Coeff: 0.515D+00 0.868D-01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.79D-07 MaxDP=1.88D-05 DE=-4.55D-08 OVMax= 2.07D-05
Cycle 36 Pass 1 IDiag 1:
RMSU= 6.53D-09 CP: 1.00D+00 1.53D+00 1.13D+00 -7.00D-01 -2.51D+00
CP: -3.00D+00 2.73D+00 3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 2.18D+00 2.74D+00
CP: 1.18D+00
E= -1421.96036703242 Delta-E= -0.000000008527 Rises=F Damp=F
DIIS: error= 1.29D-05 at cycle 36 NSaved= 20.
NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.29D-05
ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.00D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.346D-03-0.591D-03 0.254D-02-0.737D-03-0.104D-02-0.308D-03
Coeff-Com: 0.102D-02-0.488D-03-0.404D-02-0.446D-02 0.226D-01 0.351D-01
Coeff-Com: -0.188D-01-0.579D-02-0.180D-01-0.205D-01 0.189D+00 0.512D+00
Coeff-Com: 0.210D-01 0.291D+00
Coeff: -0.346D-03-0.591D-03 0.254D-02-0.737D-03-0.104D-02-0.308D-03
Coeff: 0.102D-02-0.488D-03-0.404D-02-0.446D-02 0.226D-01 0.351D-01
Coeff: -0.188D-01-0.579D-02-0.180D-01-0.205D-01 0.189D+00 0.512D+00
Coeff: 0.210D-01 0.291D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=6.97D-07 MaxDP=7.31D-05 DE=-8.53D-09 OVMax= 8.06D-05
Cycle 37 Pass 1 IDiag 1:
RMSU= 2.26D-07 CP: 1.00D+00 1.53D+00 1.25D+00 -4.67D-01 -2.35D+00
CP: -3.00D+00 2.63D+00 3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 2.49D+00 3.00D+00
CP: 1.85D+00 4.87D-01
E= -1421.96036706569 Delta-E= -0.000000033269 Rises=F Damp=F
DIIS: error= 1.29D-05 at cycle 37 NSaved= 20.
NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.29D-05
ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.00D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.257D-04-0.514D-03 0.195D-02 0.586D-03-0.205D-02-0.497D-03
Coeff-Com: 0.100D-02-0.400D-03-0.353D-02-0.516D-02 0.191D-01 0.240D-01
Coeff-Com: 0.895D-02-0.299D-01-0.189D-01 0.146D+00 0.415D+00 0.220D+00
Coeff-Com: 0.353D+00-0.130D+00
Coeff: -0.257D-04-0.514D-03 0.195D-02 0.586D-03-0.205D-02-0.497D-03
Coeff: 0.100D-02-0.400D-03-0.353D-02-0.516D-02 0.191D-01 0.240D-01
Coeff: 0.895D-02-0.299D-01-0.189D-01 0.146D+00 0.415D+00 0.220D+00
Coeff: 0.353D+00-0.130D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.74D-08 MaxDP=1.52D-06 DE=-3.33D-08 OVMax= 2.69D-06
Cycle 38 Pass 1 IDiag 1:
RMSU= 4.34D-09 CP: 1.00D+00 1.53D+00 1.24D+00 -4.71D-01 -2.36D+00
CP: -3.00D+00 2.63D+00 3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 2.50D+00 3.00D+00
CP: 1.86D+00 1.33D-01 1.03D+00
E= -1421.96036706580 Delta-E= -0.000000000117 Rises=F Damp=F
DIIS: error= 1.29D-05 at cycle 38 NSaved= 20.
NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=19 ErrMin= 1.29D-05
ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.00D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.431D-04-0.646D-03 0.149D-02 0.157D-02-0.274D-02-0.439D-03
Coeff-Com: 0.119D-02-0.276D-03-0.391D-02-0.399D-02 0.217D-01 0.277D-01
Coeff-Com: 0.153D-01-0.363D-01-0.254D-01 0.320D+00 0.717D+00 0.483D+00
Coeff-Com: -0.969D+00 0.454D+00
Coeff: 0.431D-04-0.646D-03 0.149D-02 0.157D-02-0.274D-02-0.439D-03
Coeff: 0.119D-02-0.276D-03-0.391D-02-0.399D-02 0.217D-01 0.277D-01
Coeff: 0.153D-01-0.363D-01-0.254D-01 0.320D+00 0.717D+00 0.483D+00
Coeff: -0.969D+00 0.454D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.47D-07 MaxDP=1.56D-05 DE=-1.17D-10 OVMax= 1.72D-05
Cycle 39 Pass 1 IDiag 1:
RMSU= 1.79D-09 CP: 1.00D+00 1.53D+00 1.27D+00 -4.20D-01 -2.32D+00
CP: -3.00D+00 2.61D+00 3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 2.56D+00 3.00D+00
CP: 2.00D+00 3.11D-01 1.30D+00 3.31D-01
E= -1421.96036707274 Delta-E= -0.000000006937 Rises=F Damp=F
DIIS: error= 1.29D-05 at cycle 39 NSaved= 20.
NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=18 ErrMin= 1.29D-05
ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.00D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-03-0.657D-03 0.803D-03 0.314D-02-0.368D-02-0.621D-03
Coeff-Com: 0.115D-02-0.338D-03 0.249D-02 0.147D-01 0.598D-02 0.764D-01
Coeff-Com: -0.744D-01-0.319D-01 0.327D+00 0.689D+00 0.437D+00-0.865D+00
Coeff-Com: 0.995D+00-0.576D+00
Coeff: 0.102D-03-0.657D-03 0.803D-03 0.314D-02-0.368D-02-0.621D-03
Coeff: 0.115D-02-0.338D-03 0.249D-02 0.147D-01 0.598D-02 0.764D-01
Coeff: -0.744D-01-0.319D-01 0.327D+00 0.689D+00 0.437D+00-0.865D+00
Coeff: 0.995D+00-0.576D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=8.57D-09 MaxDP=7.08D-07 DE=-6.94D-09 OVMax= 7.24D-07
SCF Done: E(UB3LYP) = -1421.96036707 A.U. after 39 cycles
Convg = 0.8574D-08 -V/T = 2.0476
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7547 S= 0.5024
<L.S>= 0.000000000000E+00
KE= 1.357391385766D+03 PE=-8.369468884921D+03 EE= 3.076409256329D+03
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7547, after 0.7500
Leave Link 502 at Fri Jul 13 18:28:38 2018, MaxMem= 33554432 cpu: 1960.0
(Enter C:\G09W\l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Beta Orbitals:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 2-A.
Alpha occ. eigenvalues -- -19.17302 -19.14964 -19.14853 -19.13727 -19.12871
Alpha occ. eigenvalues -- -19.12227 -19.11286 -19.10740 -14.42589 -14.42408
Alpha occ. eigenvalues -- -14.38952 -14.38750 -14.36467 -14.36379 -14.36253
Alpha occ. eigenvalues -- -14.35309 -10.34186 -10.34102 -10.32632 -10.31761
Alpha occ. eigenvalues -- -10.27133 -10.26874 -3.75346 -2.45048 -2.44652
Alpha occ. eigenvalues -- -2.44171 -1.10292 -1.10268 -1.06850 -1.05853
Alpha occ. eigenvalues -- -1.04381 -1.02572 -1.01118 -0.98506 -0.98009
Alpha occ. eigenvalues -- -0.96864 -0.95700 -0.95058 -0.91915 -0.91877
Alpha occ. eigenvalues -- -0.84234 -0.83927 -0.69509 -0.69268 -0.65775
Alpha occ. eigenvalues -- -0.65577 -0.60884 -0.60255 -0.58055 -0.57608
Alpha occ. eigenvalues -- -0.55564 -0.55197 -0.54483 -0.52849 -0.52368
Alpha occ. eigenvalues -- -0.51456 -0.51120 -0.49800 -0.49195 -0.49124
Alpha occ. eigenvalues -- -0.48663 -0.47097 -0.43714 -0.43207 -0.42173
Alpha occ. eigenvalues -- -0.41987 -0.41161 -0.40807 -0.40366 -0.38640
Alpha occ. eigenvalues -- -0.37936 -0.36146 -0.35725 -0.35601 -0.34946
Alpha occ. eigenvalues -- -0.33381 -0.32975 -0.32560 -0.31837 -0.31647
Alpha occ. eigenvalues -- -0.31407 -0.30664 -0.29891 -0.29441 -0.28679
Alpha occ. eigenvalues -- -0.28440 -0.27615 -0.26095 -0.25417 -0.25227
Alpha occ. eigenvalues -- -0.24339 -0.23446 -0.23145 -0.21735
Alpha virt. eigenvalues -- -0.05708 -0.04922 -0.04141 -0.00876 0.01190
Alpha virt. eigenvalues -- 0.01457 0.01792 0.02562 0.03628 0.05858
Alpha virt. eigenvalues -- 0.07464 0.08838 0.09269 0.09720 0.09881
Alpha virt. eigenvalues -- 0.10355 0.11656 0.13612 0.14078 0.14856
Alpha virt. eigenvalues -- 0.15251 0.16060 0.18349 0.19382 0.20104
Alpha virt. eigenvalues -- 0.20320 0.21058 0.21611 0.22490 0.24822
Alpha virt. eigenvalues -- 0.25983 0.26372 0.26986 0.27823 0.28001
Alpha virt. eigenvalues -- 0.28558 0.29405 0.29646 0.30472 0.31019
Alpha virt. eigenvalues -- 0.32108 0.32404 0.32938 0.33685 0.33801
Alpha virt. eigenvalues -- 0.34269 0.36584 0.37586 0.38300 0.38920
Alpha virt. eigenvalues -- 0.40234 0.41009 0.41909 0.42630 0.42901
Alpha virt. eigenvalues -- 0.43652 0.43977 0.45301 0.46433 0.47284
Alpha virt. eigenvalues -- 0.48428 0.49111 0.49864 0.50454 0.51218
Alpha virt. eigenvalues -- 0.52551 0.52966 0.53917 0.54763 0.54934
Alpha virt. eigenvalues -- 0.55304 0.56772 0.59003 0.59871 0.60450
Alpha virt. eigenvalues -- 0.60888 0.61814 0.63242 0.64953 0.67599
Alpha virt. eigenvalues -- 0.68535 0.70108 0.70855 0.71526 0.73482
Alpha virt. eigenvalues -- 0.73653 0.74198 0.75465 0.76273 0.76889
Alpha virt. eigenvalues -- 0.78155 0.78891 0.80308 0.81438 0.82321
Alpha virt. eigenvalues -- 0.82899 0.83792 0.84757 0.86099 0.86690
Alpha virt. eigenvalues -- 0.87142 0.87813 0.89228 0.89593 0.91428
Alpha virt. eigenvalues -- 0.91628 0.93290 0.94043 0.94333 0.94545
Alpha virt. eigenvalues -- 0.96171 0.96871 0.98046 0.98702 0.99548
Alpha virt. eigenvalues -- 1.01303 1.03056 1.05210 1.05566 1.06640
Alpha virt. eigenvalues -- 1.07914 1.09068 1.09980 1.12182 1.13762
Alpha virt. eigenvalues -- 1.15956 1.18721 1.19064 1.21551 1.23347
Alpha virt. eigenvalues -- 1.25364 1.27625 1.31010 1.32658 1.36456
Alpha virt. eigenvalues -- 1.38618 1.40771 1.47195 1.53738 1.60957
Alpha virt. eigenvalues -- 1.63186 1.66022 1.71825 1.72510 1.74892
Alpha virt. eigenvalues -- 1.78722 1.82297 1.85639 1.90138 1.92690
Alpha virt. eigenvalues -- 1.95901 2.04242 2.11101 8.18611
Beta occ. eigenvalues -- -19.17180 -19.14851 -19.14837 -19.13732 -19.12890
Beta occ. eigenvalues -- -19.12232 -19.11294 -19.10740 -14.42589 -14.42408
Beta occ. eigenvalues -- -14.38952 -14.38750 -14.36471 -14.36380 -14.36253
Beta occ. eigenvalues -- -14.35309 -10.34188 -10.34102 -10.32631 -10.31761
Beta occ. eigenvalues -- -10.27135 -10.26875 -3.69742 -2.41005 -2.40553
Beta occ. eigenvalues -- -2.34375 -1.10294 -1.10270 -1.06858 -1.05874
Beta occ. eigenvalues -- -1.04191 -1.02482 -1.01017 -0.98514 -0.98019
Beta occ. eigenvalues -- -0.96887 -0.95703 -0.95060 -0.91918 -0.91882
Beta occ. eigenvalues -- -0.84234 -0.83928 -0.69509 -0.69273 -0.65768
Beta occ. eigenvalues -- -0.65580 -0.60886 -0.60256 -0.58024 -0.57510
Beta occ. eigenvalues -- -0.55542 -0.55147 -0.54461 -0.52851 -0.52356
Beta occ. eigenvalues -- -0.51445 -0.51125 -0.49752 -0.49193 -0.49117
Beta occ. eigenvalues -- -0.48613 -0.47132 -0.43424 -0.42777 -0.42100
Beta occ. eigenvalues -- -0.41720 -0.41151 -0.40521 -0.39346 -0.38401
Beta occ. eigenvalues -- -0.37811 -0.36020 -0.35650 -0.35568 -0.34754
Beta occ. eigenvalues -- -0.33166 -0.32913 -0.31825 -0.31792 -0.31514
Beta occ. eigenvalues -- -0.31260 -0.30596 -0.29809 -0.29245 -0.28627
Beta occ. eigenvalues -- -0.28007 -0.26631 -0.25701 -0.24948 -0.24468
Beta occ. eigenvalues -- -0.24198 -0.22079 -0.21971
Beta virt. eigenvalues -- -0.04966 -0.04153 -0.02342 -0.00870 0.01031
Beta virt. eigenvalues -- 0.01200 0.01553 0.01809 0.03107 0.04024
Beta virt. eigenvalues -- 0.06170 0.07469 0.08846 0.09302 0.09751
Beta virt. eigenvalues -- 0.09881 0.10380 0.11690 0.13651 0.14092
Beta virt. eigenvalues -- 0.14944 0.15286 0.16118 0.18375 0.19417
Beta virt. eigenvalues -- 0.20138 0.20343 0.21076 0.21702 0.22501
Beta virt. eigenvalues -- 0.24833 0.26094 0.26389 0.27052 0.27845
Beta virt. eigenvalues -- 0.28033 0.28593 0.29432 0.29682 0.30502
Beta virt. eigenvalues -- 0.31037 0.32148 0.32456 0.32954 0.33696
Beta virt. eigenvalues -- 0.33816 0.34303 0.36644 0.37617 0.38357
Beta virt. eigenvalues -- 0.39144 0.40262 0.41025 0.41914 0.42665
Beta virt. eigenvalues -- 0.42946 0.43675 0.44006 0.45341 0.46446
Beta virt. eigenvalues -- 0.47294 0.48450 0.49122 0.49875 0.50480
Beta virt. eigenvalues -- 0.51244 0.52570 0.52979 0.53944 0.54771
Beta virt. eigenvalues -- 0.54957 0.55319 0.56825 0.59023 0.59884
Beta virt. eigenvalues -- 0.60473 0.60947 0.61827 0.63254 0.64982
Beta virt. eigenvalues -- 0.67608 0.68560 0.70211 0.70902 0.71593
Beta virt. eigenvalues -- 0.73553 0.73677 0.74214 0.75608 0.76364
Beta virt. eigenvalues -- 0.76918 0.78186 0.78921 0.80365 0.81469
Beta virt. eigenvalues -- 0.82343 0.82966 0.83812 0.84854 0.86126
Beta virt. eigenvalues -- 0.86713 0.87195 0.87835 0.89322 0.89631
Beta virt. eigenvalues -- 0.91463 0.91657 0.93413 0.94096 0.94389
Beta virt. eigenvalues -- 0.94666 0.96198 0.96908 0.98055 0.98838
Beta virt. eigenvalues -- 0.99592 1.01335 1.03078 1.05348 1.05615
Beta virt. eigenvalues -- 1.06811 1.07952 1.09131 1.11223 1.12517
Beta virt. eigenvalues -- 1.15112 1.16514 1.18792 1.19211 1.21617
Beta virt. eigenvalues -- 1.23601 1.25708 1.27695 1.31135 1.32804
Beta virt. eigenvalues -- 1.36500 1.38666 1.40783 1.47243 1.53752
Beta virt. eigenvalues -- 1.60972 1.63210 1.66444 1.71831 1.72539
Beta virt. eigenvalues -- 1.74959 1.78742 1.82360 1.85704 1.90287
Beta virt. eigenvalues -- 1.92720 1.95899 2.04252 2.11133 8.17082
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Co 15.838357 0.156886 0.171902 0.133938 0.001378 -0.071600
2 O 0.156886 8.374703 -0.001982 -0.001305 0.000000 0.000096
3 O 0.171902 -0.001982 8.360982 0.002621 -0.077013 0.203753
4 N 0.133938 -0.001305 0.002621 6.635326 0.002301 -0.020217
5 O 0.001378 0.000000 -0.077013 0.002301 7.779642 0.634410
6 C -0.071600 0.000096 0.203753 -0.020217 0.634410 4.930717
7 O 0.004201 0.000000 -0.058090 0.000008 -0.001178 0.008152
8 O 0.004554 -0.079345 0.000000 0.000004 0.000000 0.000000
9 C -0.081569 0.199247 -0.000103 0.000596 0.000000 -0.000187
10 O 0.003715 -0.072518 -0.000001 -0.000081 0.000000 0.000004
11 C -0.023582 0.000072 -0.098120 0.217731 -0.056032 0.090291
12 C -0.019004 -0.002819 0.001366 0.493053 -0.000078 -0.007540
13 C -0.013550 -0.091607 0.000770 0.000299 0.000001 0.000020
14 C -0.020794 0.002208 -0.002849 -0.000118 -0.000009 -0.000187
15 N 0.006354 0.000001 0.001423 -0.073766 0.001125 -0.020438
16 N 0.006509 0.000010 0.000118 -0.000001 -0.000001 0.000224
17 H 0.002956 -0.000004 0.044788 0.000038 -0.001159 -0.006215
18 H -0.000201 0.000000 0.003173 0.000000 0.001337 0.003326
19 N 0.006357 0.001260 -0.000001 -0.000005 0.000000 -0.000001
20 N 0.007871 0.000446 0.000008 -0.012330 0.000001 -0.000166
21 H 0.000454 0.067093 0.000012 -0.000841 0.000000 -0.000002
22 H 0.001558 0.002761 0.000000 0.000024 0.000000 0.000000
23 N -0.005803 0.000017 -0.000054 -0.092902 0.000035 0.007691
24 N -0.005976 -0.000046 0.000013 0.000000 0.000000 0.000005
25 H 0.000366 0.000000 0.000018 0.000000 0.000000 0.000001
26 H 0.002464 0.000002 0.000262 -0.000002 0.000020 -0.000407
27 H 0.000600 0.000009 0.000000 0.001274 0.000000 0.000000
28 H -0.000733 -0.000395 0.000002 -0.002705 0.000000 0.000016
29 H -0.000604 0.000000 0.000004 0.007224 0.000008 0.000011
30 H -0.000912 0.000004 0.000000 0.000000 0.000000 0.000000
31 O 0.090473 -0.013303 -0.003941 -0.018106 0.000001 0.001097
32 H -0.012561 -0.000374 0.000074 0.000396 0.000000 -0.000027
33 H -0.007352 0.000559 0.000173 0.000830 0.000000 -0.000096
34 O 0.091394 -0.016906 -0.007544 -0.014731 -0.000029 0.002836
35 H -0.013274 0.006773 0.000270 0.000680 0.000000 -0.000092
36 H -0.009547 0.000490 0.000375 0.000613 -0.000005 0.000058
37 N 0.128332 0.005590 -0.001493 -0.007141 0.000005 0.000328
7 8 9 10 11 12
1 Co 0.004201 0.004554 -0.081569 0.003715 -0.023582 -0.019004
2 O 0.000000 -0.079345 0.199247 -0.072518 0.000072 -0.002819
3 O -0.058090 0.000000 -0.000103 -0.000001 -0.098120 0.001366
4 N 0.000008 0.000004 0.000596 -0.000081 0.217731 0.493053
5 O -0.001178 0.000000 0.000000 0.000000 -0.056032 -0.000078
6 C 0.008152 0.000000 -0.000187 0.000004 0.090291 -0.007540
7 O 8.320673 0.000000 0.000000 0.000000 0.000620 0.000003
8 O 0.000000 7.767131 0.624229 0.000092 0.000001 -0.000006
9 C 0.000000 0.624229 4.980017 0.006314 0.000166 -0.000323
10 O 0.000000 0.000092 0.006314 8.362568 -0.000047 0.004039
11 C 0.000620 0.000001 0.000166 -0.000047 5.555802 -0.251128
12 C 0.000003 -0.000006 -0.000323 0.004039 -0.251128 5.140062
13 C 0.000004 -0.048587 0.098818 0.000429 0.000129 -0.000183
14 C 0.003550 -0.000019 -0.006246 0.000011 -0.000213 -0.000017
15 N 0.000000 0.000000 0.000000 0.000002 0.577864 -0.072904
16 N -0.073462 0.000001 -0.000123 0.000000 0.000042 0.000000
17 H 0.240044 0.000000 0.000002 0.000000 0.000019 -0.000009
18 H 0.266252 0.000000 0.000000 0.000000 0.000174 0.000000
19 N 0.000002 0.000935 -0.025787 0.000003 0.000000 0.000000
20 N 0.000000 0.000002 0.000238 -0.049326 0.002101 0.290030
21 H 0.000000 -0.001637 -0.007317 0.214027 -0.000056 0.000096
22 H 0.000000 0.000102 0.001664 0.264226 0.000002 -0.000027
23 N 0.000000 0.000000 0.000006 -0.000006 -0.099364 0.252297
24 N 0.000000 0.000097 0.008369 0.000000 0.000000 0.000000
25 H 0.000770 0.000000 0.000002 0.000000 0.000000 0.000000
26 H 0.095211 0.000000 0.000011 0.000000 -0.000068 -0.000001
27 H 0.000000 0.000000 0.000000 0.000364 0.000074 -0.031663
28 H 0.000000 -0.000002 -0.000264 0.061538 -0.000840 -0.008250
29 H 0.000000 0.000000 0.000000 0.000000 0.002838 -0.065498
30 H 0.000000 0.000009 0.000045 0.000000 0.000000 0.000000
31 O -0.000001 -0.000025 0.001787 -0.029090 -0.000354 0.002149
32 H 0.000000 -0.000012 0.001013 0.048509 0.000071 0.000628
33 H -0.000008 -0.000001 0.000127 0.000870 0.000144 0.000007
34 O -0.000001 0.000008 0.001396 -0.000002 -0.004250 0.003241
35 H 0.000000 -0.000211 0.000754 -0.000001 0.000149 -0.000012
36 H -0.000004 0.000000 0.000131 0.000000 -0.000040 -0.000074
37 N 0.000124 0.002193 -0.024155 -0.000034 0.000242 -0.000131
13 14 15 16 17 18
1 Co -0.013550 -0.020794 0.006354 0.006509 0.002956 -0.000201
2 O -0.091607 0.002208 0.000001 0.000010 -0.000004 0.000000
3 O 0.000770 -0.002849 0.001423 0.000118 0.044788 0.003173
4 N 0.000299 -0.000118 -0.073766 -0.000001 0.000038 0.000000
5 O 0.000001 -0.000009 0.001125 -0.000001 -0.001159 0.001337
6 C 0.000020 -0.000187 -0.020438 0.000224 -0.006215 0.003326
7 O 0.000004 0.003550 0.000000 -0.073462 0.240044 0.266252
8 O -0.048587 -0.000019 0.000000 0.000001 0.000000 0.000000
9 C 0.098818 -0.006246 0.000000 -0.000123 0.000002 0.000000
10 O 0.000429 0.000011 0.000002 0.000000 0.000000 0.000000
11 C 0.000129 -0.000213 0.577864 0.000042 0.000019 0.000174
12 C -0.000183 -0.000017 -0.072904 0.000000 -0.000009 0.000000
13 C 5.562306 -0.263510 0.000000 0.000766 0.000024 0.000002
14 C -0.263510 5.128048 0.000000 0.307924 -0.000453 -0.000011
15 N 0.000000 0.000000 6.410430 0.000000 0.000007 0.000000
16 N 0.000766 0.307924 0.000000 6.929430 0.000499 0.003493
17 H 0.000024 -0.000453 0.000007 0.000499 0.278821 -0.030249
18 H 0.000002 -0.000011 0.000000 0.003493 -0.030249 0.392848
19 N 0.581137 -0.066790 0.000000 0.003846 0.000000 0.000000
20 N 0.000021 0.000000 0.003583 0.000000 0.000000 0.000000
21 H 0.000495 -0.000005 -0.000001 0.000000 0.000000 0.000000
22 H 0.000121 0.000000 0.000000 0.000000 0.000000 0.000000
23 N 0.000000 0.000000 0.192402 0.000000 0.000001 0.000000
24 N -0.101114 0.260331 0.000000 -0.054243 0.000004 0.000000
25 H 0.000094 -0.039564 0.000000 0.327272 0.000057 -0.000058
26 H -0.001365 -0.001115 0.000000 0.203306 -0.000733 -0.006078
27 H 0.000000 0.000000 0.000211 0.000000 0.000000 0.000000
28 H -0.000040 0.000000 -0.000105 0.000000 0.000000 0.000000
29 H 0.000000 0.000000 -0.030571 0.000000 0.000000 0.000000
30 H 0.003467 -0.062521 0.000000 0.006184 0.000000 0.000000
31 O 0.000007 0.001592 0.000007 -0.000009 -0.000048 0.000000
32 H -0.000340 -0.000028 0.000000 -0.000001 0.000000 0.000000
33 H 0.000006 0.000023 0.000001 -0.000016 -0.000002 0.000000
34 O 0.001169 0.000454 -0.000152 0.000034 -0.000025 0.000000
35 H 0.000373 0.000086 -0.000007 -0.000003 0.000000 0.000000
36 H 0.000417 0.000568 -0.000003 -0.000060 -0.000003 0.000000
37 N 0.213659 0.488165 -0.000007 -0.009606 -0.000170 0.000009
19 20 21 22 23 24
1 Co 0.006357 0.007871 0.000454 0.001558 -0.005803 -0.005976
2 O 0.001260 0.000446 0.067093 0.002761 0.000017 -0.000046
3 O -0.000001 0.000008 0.000012 0.000000 -0.000054 0.000013
4 N -0.000005 -0.012330 -0.000841 0.000024 -0.092902 0.000000
5 O 0.000000 0.000001 0.000000 0.000000 0.000035 0.000000
6 C -0.000001 -0.000166 -0.000002 0.000000 0.007691 0.000005
7 O 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000
8 O 0.000935 0.000002 -0.001637 0.000102 0.000000 0.000097
9 C -0.025787 0.000238 -0.007317 0.001664 0.000006 0.008369
10 O 0.000003 -0.049326 0.214027 0.264226 -0.000006 0.000000
11 C 0.000000 0.002101 -0.000056 0.000002 -0.099364 0.000000
12 C 0.000000 0.290030 0.000096 -0.000027 0.252297 0.000000
13 C 0.581137 0.000021 0.000495 0.000121 0.000000 -0.101114
14 C -0.066790 0.000000 -0.000005 0.000000 0.000000 0.260331
15 N 0.000000 0.003583 -0.000001 0.000000 0.192402 0.000000
16 N 0.003846 0.000000 0.000000 0.000000 0.000000 -0.054243
17 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000004
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 N 6.409691 0.000000 -0.000002 0.000000 0.000000 0.190664
20 N 0.000000 6.870646 0.000832 0.002038 -0.044141 0.000000
21 H -0.000002 0.000832 0.295239 -0.022557 -0.000006 0.000002
22 H 0.000000 0.002038 -0.022557 0.373503 0.000000 0.000000
23 N 0.000000 -0.044141 -0.000006 0.000000 6.911347 0.000000
24 N 0.190664 0.000000 0.000002 0.000000 0.000000 6.922626
25 H 0.000293 0.000000 0.000000 0.000000 0.000000 0.001327
26 H -0.000068 0.000000 0.000000 0.000000 0.000000 -0.000496
27 H 0.000000 0.324227 0.000018 -0.000048 0.001078 0.000000
28 H 0.000000 0.255046 -0.003564 -0.003305 -0.000028 0.000000
29 H 0.000000 0.006189 0.000000 0.000000 0.287910 0.000000
30 H -0.031273 0.000000 0.000000 0.000000 0.000000 0.286581
31 O -0.000013 -0.000064 0.000299 0.000643 0.000019 0.000009
32 H 0.000000 -0.000818 -0.004961 -0.001947 0.000002 0.000001
33 H 0.000000 -0.000001 -0.000005 -0.000025 0.000001 0.000001
34 O 0.000003 0.000028 0.000005 0.000000 -0.000071 -0.000021
35 H -0.000011 -0.000050 0.000051 0.000000 -0.000009 0.000006
36 H -0.000009 -0.000002 0.000000 0.000000 0.000001 0.000002
37 N -0.078652 -0.000003 -0.000018 -0.000001 -0.000001 -0.088760
25 26 27 28 29 30
1 Co 0.000366 0.002464 0.000600 -0.000733 -0.000604 -0.000912
2 O 0.000000 0.000002 0.000009 -0.000395 0.000000 0.000004
3 O 0.000018 0.000262 0.000000 0.000002 0.000004 0.000000
4 N 0.000000 -0.000002 0.001274 -0.002705 0.007224 0.000000
5 O 0.000000 0.000020 0.000000 0.000000 0.000008 0.000000
6 C 0.000001 -0.000407 0.000000 0.000016 0.000011 0.000000
7 O 0.000770 0.095211 0.000000 0.000000 0.000000 0.000000
8 O 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000009
9 C 0.000002 0.000011 0.000000 -0.000264 0.000000 0.000045
10 O 0.000000 0.000000 0.000364 0.061538 0.000000 0.000000
11 C 0.000000 -0.000068 0.000074 -0.000840 0.002838 0.000000
12 C 0.000000 -0.000001 -0.031663 -0.008250 -0.065498 0.000000
13 C 0.000094 -0.001365 0.000000 -0.000040 0.000000 0.003467
14 C -0.039564 -0.001115 0.000000 0.000000 0.000000 -0.062521
15 N 0.000000 0.000000 0.000211 -0.000105 -0.030571 0.000000
16 N 0.327272 0.203306 0.000000 0.000000 0.000000 0.006184
17 H 0.000057 -0.000733 0.000000 0.000000 0.000000 0.000000
18 H -0.000058 -0.006078 0.000000 0.000000 0.000000 0.000000
19 N 0.000293 -0.000068 0.000000 0.000000 0.000000 -0.031273
20 N 0.000000 0.000000 0.324227 0.255046 0.006189 0.000000
21 H 0.000000 0.000000 0.000018 -0.003564 0.000000 0.000000
22 H 0.000000 0.000000 -0.000048 -0.003305 0.000000 0.000000
23 N 0.000000 0.000000 0.001078 -0.000028 0.287910 0.000000
24 N 0.001327 -0.000496 0.000000 0.000000 0.000000 0.286581
25 H 0.419056 -0.008625 0.000000 0.000000 0.000000 0.000165
26 H -0.008625 0.257201 0.000000 0.000000 0.000000 -0.000034
27 H 0.000000 0.000000 0.407395 -0.011453 -0.000113 0.000000
28 H 0.000000 0.000000 -0.011453 0.278091 -0.000059 0.000000
29 H 0.000000 0.000000 -0.000113 -0.000059 0.453024 0.000000
30 H 0.000165 -0.000034 0.000000 0.000000 0.000000 0.452391
31 O 0.000000 0.000008 -0.000003 -0.000597 0.000000 0.000000
32 H 0.000000 0.000000 0.000007 0.001470 0.000000 0.000000
33 H 0.000000 -0.000003 0.000000 0.000012 0.000000 0.000000
34 O 0.000000 0.000004 0.000000 0.000004 0.000000 0.000000
35 H 0.000000 0.000000 0.000000 -0.000005 0.000000 0.000000
36 H 0.000000 0.000004 0.000000 0.000000 0.000000 0.000000
37 N 0.001341 -0.002770 0.000000 -0.000002 0.000000 0.006832
31 32 33 34 35 36
1 Co 0.090473 -0.012561 -0.007352 0.091394 -0.013274 -0.009547
2 O -0.013303 -0.000374 0.000559 -0.016906 0.006773 0.000490
3 O -0.003941 0.000074 0.000173 -0.007544 0.000270 0.000375
4 N -0.018106 0.000396 0.000830 -0.014731 0.000680 0.000613
5 O 0.000001 0.000000 0.000000 -0.000029 0.000000 -0.000005
6 C 0.001097 -0.000027 -0.000096 0.002836 -0.000092 0.000058
7 O -0.000001 0.000000 -0.000008 -0.000001 0.000000 -0.000004
8 O -0.000025 -0.000012 -0.000001 0.000008 -0.000211 0.000000
9 C 0.001787 0.001013 0.000127 0.001396 0.000754 0.000131
10 O -0.029090 0.048509 0.000870 -0.000002 -0.000001 0.000000
11 C -0.000354 0.000071 0.000144 -0.004250 0.000149 -0.000040
12 C 0.002149 0.000628 0.000007 0.003241 -0.000012 -0.000074
13 C 0.000007 -0.000340 0.000006 0.001169 0.000373 0.000417
14 C 0.001592 -0.000028 0.000023 0.000454 0.000086 0.000568
15 N 0.000007 0.000000 0.000001 -0.000152 -0.000007 -0.000003
16 N -0.000009 -0.000001 -0.000016 0.000034 -0.000003 -0.000060
17 H -0.000048 0.000000 -0.000002 -0.000025 0.000000 -0.000003
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 N -0.000013 0.000000 0.000000 0.000003 -0.000011 -0.000009
20 N -0.000064 -0.000818 -0.000001 0.000028 -0.000050 -0.000002
21 H 0.000299 -0.004961 -0.000005 0.000005 0.000051 0.000000
22 H 0.000643 -0.001947 -0.000025 0.000000 0.000000 0.000000
23 N 0.000019 0.000002 0.000001 -0.000071 -0.000009 0.000001
24 N 0.000009 0.000001 0.000001 -0.000021 0.000006 0.000002
25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
26 H 0.000008 0.000000 -0.000003 0.000004 0.000000 0.000004
27 H -0.000003 0.000007 0.000000 0.000000 0.000000 0.000000
28 H -0.000597 0.001470 0.000012 0.000004 -0.000005 0.000000
29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 O 8.231922 0.227610 0.257293 0.000087 0.000021 0.000001
32 H 0.227610 0.319332 -0.020005 0.000010 -0.000002 0.000000
33 H 0.257293 -0.020005 0.369007 -0.000003 0.000000 0.000000
34 O 0.000087 0.000010 -0.000003 8.142407 0.247340 0.252606
35 H 0.000021 -0.000002 0.000000 0.247340 0.357791 -0.022737
36 H 0.000001 0.000000 0.000000 0.252606 -0.022737 0.371538
37 N -0.010800 0.000353 0.000533 -0.017549 0.000677 0.001381
37
1 Co 0.128332
2 O 0.005590
3 O -0.001493
4 N -0.007141
5 O 0.000005
6 C 0.000328
7 O 0.000124
8 O 0.002193
9 C -0.024155
10 O -0.000034
11 C 0.000242
12 C -0.000131
13 C 0.213659
14 C 0.488165
15 N -0.000007
16 N -0.009606
17 H -0.000170
18 H 0.000009
19 N -0.078652
20 N -0.000003
21 H -0.000018
22 H -0.000001
23 N -0.000001
24 N -0.088760
25 H 0.001341
26 H -0.002770
27 H 0.000000
28 H -0.000002
29 H 0.000000
30 H 0.006832
31 O -0.010800
32 H 0.000353
33 H 0.000533
34 O -0.017549
35 H 0.000677
36 H 0.001381
37 N 6.645320
Mulliken atomic charges:
1
1 Co 0.626445
2 O -0.537622
3 O -0.540917
4 N -0.252703
5 O -0.284762
6 C 0.244140
7 O -0.806871
8 O -0.269513
9 C 0.221144
10 O -0.815607
11 C 0.085560
12 C 0.272695
13 C 0.055761
14 C 0.271491
15 N 0.004545
16 N -0.652132
17 H 0.471810
18 H 0.365983
19 N 0.008419
20 N -0.656408
21 H 0.462348
22 H 0.381269
23 N -0.410423
24 N -0.419380
25 H 0.297487
26 H 0.463272
27 H 0.308022
28 H 0.436170
29 H 0.339638
30 H 0.339062
31 O -0.738670
32 H 0.441601
33 H 0.397931
34 O -0.681739
35 H 0.421445
36 H 0.404300
37 N -0.253793
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Co 0.626445
2 O -0.537622
3 O -0.540917
4 N -0.252703
5 O -0.284762
6 C 0.244140
7 O 0.030922
8 O -0.269513
9 C 0.221144
10 O 0.028011
11 C 0.085560
12 C 0.272695
13 C 0.055761
14 C 0.271491
15 N 0.004545
16 N 0.108627
19 N 0.008419
20 N 0.087785
23 N -0.070785
24 N -0.080318
31 O 0.100862
34 O 0.144006
37 N -0.253793
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 Co 1.064107 -0.005014 -0.003068 -0.006249 0.000101 0.000566
2 O -0.005014 0.001791 0.000007 0.001138 0.000000 -0.000006
3 O -0.003068 0.000007 -0.004628 0.002326 0.000268 -0.000562
4 N -0.006249 0.001138 0.002326 0.007020 0.000018 0.000175
5 O 0.000101 0.000000 0.000268 0.000018 -0.003478 0.000197
6 C 0.000566 -0.000006 -0.000562 0.000175 0.000197 -0.000817
7 O 0.000042 0.000000 0.000081 0.000001 -0.000012 -0.000068
8 O 0.000117 0.000160 0.000000 0.000001 0.000000 0.000000
9 C 0.000257 -0.000200 -0.000002 0.000061 0.000000 -0.000003
10 O -0.000022 -0.000015 0.000000 -0.000005 0.000000 0.000000
11 C -0.000233 0.000024 -0.000467 -0.000595 -0.000139 0.000644
12 C 0.000109 0.000014 -0.000016 0.000408 0.000000 0.000118
13 C -0.000299 -0.000413 0.000036 0.000006 0.000000 0.000002
14 C 0.000208 -0.000024 0.000032 0.000002 0.000000 -0.000002
15 N 0.000092 0.000001 0.000056 -0.000354 0.000010 0.000030
16 N 0.000003 -0.000001 -0.000013 0.000000 0.000000 -0.000001
17 H 0.000043 0.000000 0.000029 -0.000002 -0.000007 0.000031
18 H 0.000003 0.000000 -0.000005 0.000000 0.000004 0.000006
19 N 0.000054 0.000049 0.000001 0.000000 0.000000 0.000000
20 N -0.000033 -0.000007 -0.000001 -0.000050 0.000000 -0.000001
21 H -0.000052 0.000004 0.000000 -0.000040 0.000000 0.000000
22 H 0.000014 -0.000002 0.000000 0.000000 0.000000 0.000000
23 N 0.000040 0.000000 -0.000009 -0.000059 0.000001 0.000024
24 N 0.000017 -0.000009 0.000000 0.000000 0.000000 0.000000
25 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000
26 H -0.000041 0.000000 0.000010 0.000000 0.000000 0.000002
27 H 0.000007 0.000000 0.000000 -0.000003 0.000000 0.000000
28 H -0.000007 0.000000 0.000000 0.000022 0.000000 0.000000
29 H -0.000009 0.000000 0.000000 0.000103 0.000000 0.000002
30 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000
31 O -0.042807 -0.002020 -0.001110 -0.002649 -0.000001 -0.000020
32 H 0.000995 0.000148 0.000011 0.000152 0.000000 0.000001
33 H 0.002473 0.000059 0.000091 0.000163 0.000000 -0.000004
34 O -0.042046 -0.001775 -0.001212 -0.002110 -0.000007 0.000019
35 H 0.001446 0.000176 0.000014 0.000096 0.000000 0.000002
36 H 0.002400 0.000061 0.000065 0.000069 0.000002 -0.000021
37 N -0.005631 0.002038 0.001097 0.000149 0.000002 0.000055
7 8 9 10 11 12
1 Co 0.000042 0.000117 0.000257 -0.000022 -0.000233 0.000109
2 O 0.000000 0.000160 -0.000200 -0.000015 0.000024 0.000014
3 O 0.000081 0.000000 -0.000002 0.000000 -0.000467 -0.000016
4 N 0.000001 0.000001 0.000061 -0.000005 -0.000595 0.000408
5 O -0.000012 0.000000 0.000000 0.000000 -0.000139 0.000000
6 C -0.000068 0.000000 -0.000003 0.000000 0.000644 0.000118
7 O -0.000371 0.000000 0.000000 0.000000 0.000001 0.000000
8 O 0.000000 -0.001877 -0.000127 -0.000003 0.000000 0.000000
9 C 0.000000 -0.000127 -0.000660 -0.000044 0.000003 -0.000001
10 O 0.000000 -0.000003 -0.000044 0.000502 0.000000 -0.000002
11 C 0.000001 0.000000 0.000003 0.000000 -0.000707 0.000693
12 C 0.000000 0.000000 -0.000001 -0.000002 0.000693 -0.003396
13 C 0.000001 -0.000220 0.000687 0.000003 0.000000 0.000000
14 C 0.000000 -0.000001 0.000084 0.000000 0.000001 0.000000
15 N 0.000000 0.000000 0.000000 0.000000 -0.000425 -0.000012
16 N -0.000007 0.000000 -0.000004 0.000000 0.000000 0.000000
17 H 0.000024 0.000000 0.000000 0.000000 -0.000011 0.000000
18 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000
19 N 0.000000 0.000012 0.000201 0.000000 0.000000 0.000000
20 N 0.000000 0.000000 -0.000001 -0.000007 -0.000004 0.000385
21 H 0.000000 -0.000004 0.000085 0.000061 -0.000001 0.000011
22 H 0.000000 0.000001 0.000000 -0.000001 0.000000 -0.000001
23 N 0.000000 0.000000 0.000000 0.000000 0.000133 0.000648
24 N 0.000000 0.000001 0.000013 0.000000 0.000000 0.000000
25 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
26 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000
27 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000006
28 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000017
29 H 0.000000 0.000000 0.000000 0.000000 0.000035 -0.000057
30 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000
31 O -0.000001 -0.000003 -0.000180 -0.000013 -0.000082 -0.000021
32 H 0.000000 0.000002 0.000010 -0.000161 0.000004 -0.000004
33 H 0.000001 0.000000 0.000017 -0.000033 0.000011 0.000001
34 O -0.000001 -0.000005 -0.000112 0.000000 -0.000061 -0.000022
35 H 0.000000 0.000007 -0.000025 0.000000 0.000006 0.000003
36 H 0.000000 0.000000 0.000016 0.000000 0.000013 0.000002
37 N 0.000014 0.000014 0.000389 0.000001 0.000008 0.000002
13 14 15 16 17 18
1 Co -0.000299 0.000208 0.000092 0.000003 0.000043 0.000003
2 O -0.000413 -0.000024 0.000001 -0.000001 0.000000 0.000000
3 O 0.000036 0.000032 0.000056 -0.000013 0.000029 -0.000005
4 N 0.000006 0.000002 -0.000354 0.000000 -0.000002 0.000000
5 O 0.000000 0.000000 0.000010 0.000000 -0.000007 0.000004
6 C 0.000002 -0.000002 0.000030 -0.000001 0.000031 0.000006
7 O 0.000001 0.000000 0.000000 -0.000007 0.000024 0.000004
8 O -0.000220 -0.000001 0.000000 0.000000 0.000000 0.000000
9 C 0.000687 0.000084 0.000000 -0.000004 0.000000 0.000000
10 O 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000001 -0.000425 0.000000 -0.000011 0.000000
12 C 0.000000 0.000000 -0.000012 0.000000 0.000000 0.000000
13 C -0.000730 0.000511 0.000000 -0.000037 0.000000 0.000000
14 C 0.000511 -0.002517 0.000000 0.000414 0.000002 0.000000
15 N 0.000000 0.000000 0.000634 0.000000 0.000000 0.000000
16 N -0.000037 0.000414 0.000000 -0.000468 -0.000008 -0.000002
17 H 0.000000 0.000002 0.000000 -0.000008 0.000004 -0.000007
18 H 0.000000 0.000000 0.000000 -0.000002 -0.000007 0.000002
19 N -0.000256 -0.000120 0.000000 -0.000022 0.000000 0.000000
20 N 0.000000 0.000000 -0.000019 0.000000 0.000000 0.000000
21 H -0.000016 0.000000 0.000000 0.000000 0.000000 0.000000
22 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
23 N 0.000000 0.000000 -0.000229 0.000000 0.000000 0.000000
24 N 0.000225 0.000460 0.000000 -0.000180 0.000000 0.000000
25 H 0.000003 -0.000016 0.000000 0.000004 0.000000 0.000000
26 H -0.000005 0.000016 0.000000 0.000029 0.000012 0.000003
27 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000
28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
29 H 0.000000 0.000000 -0.000148 0.000000 0.000000 0.000000
30 H -0.000024 -0.000001 0.000000 0.000049 0.000000 0.000000
31 O -0.000143 -0.000043 -0.000005 0.000005 0.000002 0.000000
32 H 0.000005 0.000001 0.000000 0.000000 0.000000 0.000000
33 H 0.000011 0.000006 0.000001 -0.000001 0.000000 0.000000
34 O -0.000076 0.000001 -0.000019 0.000003 0.000001 0.000000
35 H -0.000012 -0.000003 0.000001 0.000000 0.000000 0.000000
36 H 0.000001 -0.000006 0.000002 0.000000 0.000000 0.000000
37 N -0.000309 0.000284 0.000000 -0.000017 -0.000006 0.000000
19 20 21 22 23 24
1 Co 0.000054 -0.000033 -0.000052 0.000014 0.000040 0.000017
2 O 0.000049 -0.000007 0.000004 -0.000002 0.000000 -0.000009
3 O 0.000001 -0.000001 0.000000 0.000000 -0.000009 0.000000
4 N 0.000000 -0.000050 -0.000040 0.000000 -0.000059 0.000000
5 O 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000
6 C 0.000000 -0.000001 0.000000 0.000000 0.000024 0.000000
7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 O 0.000012 0.000000 -0.000004 0.000001 0.000000 0.000001
9 C 0.000201 -0.000001 0.000085 0.000000 0.000000 0.000013
10 O 0.000000 -0.000007 0.000061 -0.000001 0.000000 0.000000
11 C 0.000000 -0.000004 -0.000001 0.000000 0.000133 0.000000
12 C 0.000000 0.000385 0.000011 -0.000001 0.000648 0.000000
13 C -0.000256 0.000000 -0.000016 0.000001 0.000000 0.000225
14 C -0.000120 0.000000 0.000000 0.000000 0.000000 0.000460
15 N 0.000000 -0.000019 0.000000 0.000000 -0.000229 0.000000
16 N -0.000022 0.000000 0.000000 0.000000 0.000000 -0.000180
17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 N 0.000360 0.000000 -0.000001 0.000000 0.000000 -0.000222
20 N 0.000000 -0.000418 0.000000 0.000001 -0.000124 0.000000
21 H -0.000001 0.000000 -0.000061 0.000006 0.000000 0.000000
22 H 0.000000 0.000001 0.000006 -0.000027 0.000000 0.000000
23 N 0.000000 -0.000124 0.000000 0.000000 0.000261 0.000000
24 N -0.000222 0.000000 0.000000 0.000000 0.000000 0.000410
25 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000011
26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008
27 H 0.000000 -0.000023 0.000000 0.000000 0.000019 0.000000
28 H 0.000000 -0.000030 -0.000003 0.000001 0.000003 0.000000
29 H 0.000000 0.000037 0.000000 0.000000 -0.000572 0.000000
30 H -0.000122 0.000000 0.000000 0.000000 0.000000 -0.000498
31 O -0.000007 0.000010 0.000050 0.000002 0.000003 0.000003
32 H 0.000000 -0.000001 -0.000043 0.000008 0.000000 0.000000
33 H 0.000001 -0.000001 -0.000002 0.000001 0.000000 0.000000
34 O -0.000012 0.000004 0.000003 0.000000 0.000009 0.000004
35 H 0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000
36 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000
37 N -0.000272 0.000000 -0.000011 0.000000 0.000000 -0.000086
25 26 27 28 29 30
1 Co 0.000007 -0.000041 0.000007 -0.000007 -0.000009 0.000002
2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 O 0.000000 0.000010 0.000000 0.000000 0.000000 0.000000
4 N 0.000000 0.000000 -0.000003 0.000022 0.000103 0.000000
5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 0.000000 0.000002 0.000000 0.000000 0.000002 0.000000
7 O -0.000001 0.000004 0.000000 0.000000 0.000000 0.000000
8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002
10 O 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000
11 C 0.000000 0.000000 0.000001 0.000000 0.000035 0.000000
12 C 0.000000 0.000000 0.000006 0.000017 -0.000057 0.000000
13 C 0.000003 -0.000005 0.000000 0.000000 0.000000 -0.000024
14 C -0.000016 0.000016 0.000000 0.000000 0.000000 -0.000001
15 N 0.000000 0.000000 0.000001 0.000000 -0.000148 0.000000
16 N 0.000004 0.000029 0.000000 0.000000 0.000000 0.000049
17 H 0.000000 0.000012 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000
19 N 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000122
20 N 0.000000 0.000000 -0.000023 -0.000030 0.000037 0.000000
21 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000
22 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000
23 N 0.000000 0.000000 0.000019 0.000003 -0.000572 0.000000
24 N 0.000011 -0.000008 0.000000 0.000000 0.000000 -0.000498
25 H 0.000001 0.000005 0.000000 0.000000 0.000000 -0.000002
26 H 0.000005 -0.000017 0.000000 0.000000 0.000000 0.000001
27 H 0.000000 0.000000 0.000012 0.000007 -0.000009 0.000000
28 H 0.000000 0.000000 0.000007 0.000016 -0.000001 0.000000
29 H 0.000000 0.000000 -0.000009 -0.000001 0.000834 0.000000
30 H -0.000002 0.000001 0.000000 0.000000 0.000000 0.000684
31 O 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000
32 H 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000
33 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000
34 O 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000
35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
37 N 0.000001 -0.000016 0.000000 0.000000 0.000000 0.000091
31 32 33 34 35 36
1 Co -0.042807 0.000995 0.002473 -0.042046 0.001446 0.002400
2 O -0.002020 0.000148 0.000059 -0.001775 0.000176 0.000061
3 O -0.001110 0.000011 0.000091 -0.001212 0.000014 0.000065
4 N -0.002649 0.000152 0.000163 -0.002110 0.000096 0.000069
5 O -0.000001 0.000000 0.000000 -0.000007 0.000000 0.000002
6 C -0.000020 0.000001 -0.000004 0.000019 0.000002 -0.000021
7 O -0.000001 0.000000 0.000001 -0.000001 0.000000 0.000000
8 O -0.000003 0.000002 0.000000 -0.000005 0.000007 0.000000
9 C -0.000180 0.000010 0.000017 -0.000112 -0.000025 0.000016
10 O -0.000013 -0.000161 -0.000033 0.000000 0.000000 0.000000
11 C -0.000082 0.000004 0.000011 -0.000061 0.000006 0.000013
12 C -0.000021 -0.000004 0.000001 -0.000022 0.000003 0.000002
13 C -0.000143 0.000005 0.000011 -0.000076 -0.000012 0.000001
14 C -0.000043 0.000001 0.000006 0.000001 -0.000003 -0.000006
15 N -0.000005 0.000000 0.000001 -0.000019 0.000001 0.000002
16 N 0.000005 0.000000 -0.000001 0.000003 0.000000 0.000000
17 H 0.000002 0.000000 0.000000 0.000001 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 N -0.000007 0.000000 0.000001 -0.000012 0.000003 0.000003
20 N 0.000010 -0.000001 -0.000001 0.000004 -0.000001 0.000000
21 H 0.000050 -0.000043 -0.000002 0.000003 0.000000 0.000000
22 H 0.000002 0.000008 0.000001 0.000000 0.000000 0.000000
23 N 0.000003 0.000000 0.000000 0.000009 0.000000 0.000000
24 N 0.000003 0.000000 0.000000 0.000004 0.000000 0.000000
25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
28 H -0.000003 0.000007 0.000001 -0.000001 0.000000 0.000000
29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 O 0.081060 -0.001852 -0.004636 0.000184 -0.000008 -0.000004
32 H -0.001852 0.001051 0.000825 -0.000005 0.000000 0.000000
33 H -0.004636 0.000825 0.005177 -0.000004 0.000000 0.000000
34 O 0.000184 -0.000005 -0.000004 0.076304 -0.002314 -0.003954
35 H -0.000008 0.000000 0.000000 -0.002314 0.000510 0.000738
36 H -0.000004 0.000000 0.000000 -0.003954 0.000738 0.003219
37 N -0.002039 0.000032 0.000149 -0.001915 0.000084 0.000204
37
1 Co -0.005631
2 O 0.002038
3 O 0.001097
4 N 0.000149
5 O 0.000002
6 C 0.000055
7 O 0.000014
8 O 0.000014
9 C 0.000389
10 O 0.000001
11 C 0.000008
12 C 0.000002
13 C -0.000309
14 C 0.000284
15 N 0.000000
16 N -0.000017
17 H -0.000006
18 H 0.000000
19 N -0.000272
20 N 0.000000
21 H -0.000011
22 H 0.000000
23 N 0.000000
24 N -0.000086
25 H 0.000001
26 H -0.000016
27 H 0.000000
28 H 0.000000
29 H 0.000000
30 H 0.000091
31 O -0.002039
32 H 0.000032
33 H 0.000149
34 O -0.001915
35 H 0.000084
36 H 0.000204
37 N 0.004119
Mulliken atomic spin densities:
1
1 Co 0.967591
2 O -0.003816
3 O -0.006971
4 N -0.000207
5 O -0.003038
6 C 0.000367
7 O -0.000288
8 O -0.001923
9 C 0.000461
10 O 0.000264
11 C -0.001149
12 C -0.001113
13 C -0.001048
14 C -0.000709
15 N -0.000384
16 N -0.000255
17 H 0.000107
18 H 0.000006
19 N -0.000350
20 N -0.000282
21 H -0.000014
22 H 0.000003
23 N 0.000147
24 N 0.000139
25 H 0.000013
26 H -0.000007
27 H 0.000017
28 H 0.000030
29 H 0.000217
30 H 0.000178
31 O 0.023670
32 H 0.001188
33 H 0.004303
34 O 0.020882
35 H 0.000725
36 H 0.002811
37 N -0.001567
Sum of Mulliken atomic spin densities = 1.00000
Electronic spatial extent (au): <R**2>= 7242.3000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.1207 Y= -2.1963 Z= 0.6294 Tot= 2.2879
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -113.2882 YY= -153.0359 ZZ= -127.1622
XY= 53.2720 XZ= -0.8114 YZ= -8.6809
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 17.8739 YY= -21.8738 ZZ= 3.9999
XY= 53.2720 XZ= -0.8114 YZ= -8.6809
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -6.5005 YYY= -17.2281 ZZZ= 4.2642 XYY= -12.7826
XXY= -1.7113 XXZ= 11.3368 XZZ= 3.8446 YZZ= -15.5940
YYZ= 38.8761 XYZ= -28.3828
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3869.3842 YYYY= -3082.5217 ZZZZ= -481.8843 XXXY= 974.6841
XXXZ= 84.3414 YYYX= 549.0172 YYYZ= -162.6504 ZZZX= -29.1136
ZZZY= -48.4931 XXYY= -1476.8046 XXZZ= -1022.8421 YYZZ= -656.4067
XXYZ= 18.9881 YYXZ= 5.0728 ZZXY= 0.0758
N-N= 2.513707875753D+03 E-N=-1.252784337242D+04 KE= 2.031798927289D+03