Gaussian 09 GINC-KIMIK2028 CBGUSER 000063151 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.28379999999976 0 1 AuxInfo=1/0/N:24,22,23,20,21,18,19,16,17,7,9,10,15,12,14,8,13,11,4,5,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1/rA:40SO1NNN2N2CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s5s7;s1s8;s1s3s6;;s2s3s12;s6s12;s3;s12;s14;s15;s15;s16;s17s20;s18;s19;s22s23;s7;s7;s9;s9;s10;s10;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9472.inp" -scrdir="/scratch/" chk=000063151.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 12 12 12 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 10 11 13 11 13 15 7 8 31 8 9 11 14 9 25 26 10 27 28 29 30 13 14 16 17 18 19 20 32 21 33 22 34 23 35 21 36 37 24 38 24 39 40 1.8026 1.7621 1.2289 1.406 1.4104 1.4368 1.4317 1.3618 1.0125 1.309 1.4955 1.2955 1.399 1.5361 1.0939 1.0938 1.4868 1.0954 1.0951 1.0944 1.0942 1.479 1.3958 1.3999 1.4 1.3886 1.3885 1.3941 1.0864 1.3954 1.0876 1.3947 1.0866 1.3948 1.0865 1.3928 1.086 1.086 1.3948 1.0861 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 10 11 11 13 7 7 8 8 11 4 4 4 9 9 25 4 4 5 5 5 5 7 7 27 1 1 1 8 8 29 1 1 3 13 13 14 2 2 3 6 6 12 3 3 18 12 12 20 14 14 21 15 15 22 15 15 23 16 16 21 17 17 20 18 18 24 19 19 24 22 22 23 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 13 15 15 8 31 31 9 14 9 25 26 25 26 26 5 10 10 7 27 28 27 28 28 8 29 30 29 30 30 3 6 6 14 16 16 3 12 12 12 17 17 18 19 19 20 32 32 21 33 33 22 34 34 23 35 35 21 36 36 20 37 37 24 38 38 24 39 39 23 40 40 98.655 120.4814 122.8182 116.6728 110.0643 123.7247 126.1786 103.8596 118.6072 101.2523 111.3029 111.6925 111.4195 111.6165 109.3887 116.8698 121.1581 121.9616 107.8923 109.2696 109.5411 110.9319 110.9555 108.2321 108.3385 109.9935 110.7507 109.5953 109.2242 108.9219 120.1575 115.3837 124.3364 118.8343 120.5069 120.6483 126.0721 118.3959 115.475 122.17 118.8686 118.9495 119.5381 119.5603 120.9016 119.8045 121.4005 118.7948 120.6151 120.1891 119.1954 119.5459 120.9392 119.5149 119.5491 120.9485 119.5024 119.9964 120.0034 120.0001 119.9862 119.9807 120.0329 120.0094 119.9941 119.9965 120.0031 119.9967 120.0002 119.9909 120.0034 120.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 11 11 11 10 10 13 13 15 15 11 11 15 15 11 11 13 13 8 8 8 31 31 31 7 7 31 31 9 9 8 8 8 14 14 11 11 4 4 4 25 25 25 26 26 26 4 4 4 5 5 5 14 14 16 16 13 13 16 16 13 13 14 14 6 6 12 12 3 3 19 19 3 3 18 18 12 12 32 32 14 14 33 33 15 15 34 34 15 15 35 35 16 16 36 36 18 18 38 38 19 19 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 11 11 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 8 29 30 3 6 1 6 1 6 2 12 2 12 18 19 18 19 9 25 26 9 25 26 5 10 5 10 4 10 7 27 28 1 3 12 17 5 27 28 5 27 28 5 27 28 1 29 30 1 29 30 2 3 2 3 6 17 6 17 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 21 36 21 36 20 37 20 37 24 38 24 38 24 39 24 39 17 37 17 37 23 40 23 40 22 40 22 40 179.9989 -60.2273 60.2281 123.8464 -60.0048 172.5699 -3.2157 -9.4053 174.809 179.5348 2.3393 1.3924 -175.803 -88.0861 91.9386 90.0089 -89.9664 1.8755 -116.6298 120.7821 179.9159 61.4106 -61.1775 -0.5997 178.2444 -178.5805 0.2637 -1.0605 -179.8947 2.1922 -118.5091 123.0811 -174.91 1.057 1.8125 -179.4541 -2.4544 117.2007 -122.4555 115.9668 -124.3782 -4.0344 -121.4156 -1.7606 118.5832 -89.0696 150.9073 31.6534 89.7151 -30.308 -149.5619 -177.1185 0.3048 1.7104 179.1337 -2.4358 178.8318 178.7371 0.0047 -178.835 0.9985 -0.0274 179.806 -178.8138 0.9577 -0.0391 179.7324 -179.9752 0.0566 -0.0002 -179.9685 179.9722 0.0305 -0.0027 -179.9444 0.0844 179.9772 -179.7533 0.1395 0.0964 179.9684 -179.6774 0.1946 -0.0001 -179.9792 179.9686 -0.0105 0.006 -179.9977 179.9486 -0.0551 -0.1187 -179.9906 179.9885 0.1166 0.0034 -179.9923 179.9825 -0.0133 -0.0063 179.9894 179.9974 -0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 228 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 16290 NPrTT= 83172 LenC2= 13692 LenP2D= 42301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.58D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00207 0.00730 0.01015 0.01331 0.01393 0.01512 0.01756 0.01777 0.01811 0.01971 0.02027 0.02114 0.02122 0.02125 0.02128 0.02157 0.02157 0.02158 0.02160 0.02162 0.02166 0.02173 0.02176 0.02199 0.02207 0.02276 0.02368 0.03214 0.03809 0.03861 0.04606 0.05131 0.05646 0.05972 0.07198 0.08196 0.08287 0.08862 0.11107 0.11238 0.11679 0.13572 0.15666 0.15897 0.15982 0.16000 0.16000 0.16001 0.16007 0.16009 0.16060 0.16104 0.20425 0.21907 0.22000 0.22035 0.22190 0.22556 0.23487 0.23600 0.23955 0.24631 0.24908 0.25005 0.25046 0.25216 0.25402 0.25595 0.26340 0.28180 0.28389 0.31764 0.32198 0.33992 0.34151 0.34231 0.34329 0.34419 0.34481 0.34800 0.34929 0.35117 0.35221 0.35238 0.35250 0.35269 0.35274 0.35277 0.35279 0.36010 0.38791 0.40181 0.40883 0.41947 0.42398 0.42545 0.43058 0.44662 0.45517 0.45632 0.46094 0.46403 0.46485 0.46584 0.46870 0.47255 0.48090 0.49584 0.51910 0.60689 0.66382 0.67459 0.89770 RFO step: Lambda=-1.65502782D-08. 1 2 3 0.00112578 0.00000103 0.00000000 0.00000081 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.61885 3.45921 2.38170 2.65344 2.73977 2.75951 2.79313 2.62742 1.94010 2.49982 2.85104 2.49899 2.65931 2.98665 2.09560 2.08873 2.83196 2.09050 2.08641 2.07766 2.08080 2.78680 2.70361 2.68162 2.68777 2.66695 2.66776 2.65420 2.06905 2.65508 2.06850 2.66675 2.06837 2.66873 2.06893 2.69030 2.06877 2.07031 2.67364 2.06937 2.67191 2.06932 2.07007 1.75973 2.12167 2.11282 2.04867 1.90598 2.23268 2.10794 1.83951 2.07120 1.75939 1.94660 1.95161 1.95544 1.96098 1.88904 2.03674 2.09653 2.14968 1.86770 1.89865 1.91062 1.94732 1.96025 1.87857 1.98680 1.80600 1.84840 1.91817 1.95605 1.94255 2.00858 2.11027 2.16428 2.09392 2.09176 2.09750 2.10051 2.19026 1.99241 2.12239 2.07853 2.08225 2.08549 2.08298 2.11453 2.09488 2.06240 2.12591 2.09323 2.06984 2.12008 2.08140 2.09090 2.11087 2.08146 2.09197 2.10976 2.09222 2.09780 2.09316 2.10628 2.08789 2.08901 2.09689 2.08962 2.09667 2.09616 2.08937 2.09765 2.09586 2.09370 2.09362 1.50145 -2.70048 -0.65541 2.92087 -0.21021 -3.11401 0.01671 0.03617 -3.11630 -3.13861 0.00735 -0.00529 3.14066 -1.77117 1.39104 1.37866 -1.74231 0.15346 -1.92481 2.24039 3.00519 0.92692 -1.19106 -0.10509 3.05916 -2.98115 0.18310 -0.00501 3.11317 0.10470 -2.00152 2.23328 3.09496 -0.03515 0.02969 -3.11762 -0.15525 1.91972 -2.25237 1.91661 -2.29161 -0.18051 -2.23542 -0.16046 1.95064 -1.30932 2.95757 0.78792 1.85646 -0.15983 -2.32949 3.13473 -0.01149 -0.00409 3.13288 -0.00627 3.14105 3.13254 -0.00332 3.13964 -0.00166 0.00082 -3.14048 -3.13310 0.01752 0.00291 -3.12966 -3.13254 0.00358 -0.01195 3.12417 3.13555 -0.00299 0.01493 -3.12361 0.00208 -3.14103 -3.13981 0.00026 -0.00002 -3.13993 3.13228 -0.00763 0.00177 3.14098 -3.13430 0.00491 -0.00772 3.13791 3.13078 -0.00677 -0.00251 3.13739 3.14060 -0.00268 0.00523 -3.14118 -3.13397 0.00281 -0.00222 -3.13899 3.13532 -0.00145 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00006 -0.00006 0.00003 0.00006 0.00007 0.00010 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00004 -0.00005 -0.00006 0.00000 0.00001 0.00002 0.00003 0.00005 0.00005 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00009 -0.00010 -0.00004 -0.00003 0.00000 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00016 0.00006 -0.00004 -0.00002 0.00004 -0.00005 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00009 0.00006 0.00001 -0.00005 -0.00002 -0.00004 -0.00008 0.00015 -0.00016 0.00012 0.00001 -0.00007 0.00002 0.00005 -0.00010 -0.00013 0.00015 -0.00001 0.00004 0.00005 -0.00007 0.00005 0.00010 0.00004 0.00000 -0.00012 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00042 0.00046 0.00039 -0.00005 0.00005 0.00000 -0.00010 0.00002 -0.00008 0.00009 0.00018 0.00007 0.00016 0.00075 0.00076 0.00077 0.00078 0.00157 0.00181 0.00174 0.00148 0.00172 0.00166 -0.00076 -0.00086 -0.00069 -0.00080 -0.00051 -0.00040 0.00149 0.00163 0.00156 -0.00007 0.00004 -0.00006 -0.00002 -0.00183 -0.00206 -0.00198 -0.00201 -0.00224 -0.00216 -0.00203 -0.00226 -0.00218 0.00045 0.00041 0.00053 0.00034 0.00030 0.00042 -0.00011 -0.00020 -0.00007 -0.00016 0.00015 0.00010 0.00011 0.00007 -0.00006 -0.00004 -0.00002 -0.00001 -0.00010 -0.00009 -0.00006 -0.00005 0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00004 0.00004 0.00005 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 3.61876 3.45910 2.38166 2.65342 2.73976 2.75951 2.79307 2.62747 1.94009 2.49982 2.85111 2.49898 2.65932 2.98649 2.09565 2.08869 2.83194 2.09055 2.08636 2.07766 2.08079 2.78682 2.70359 2.68161 2.68777 2.66695 2.66775 2.65419 2.06905 2.65508 2.06849 2.66675 2.06837 2.66872 2.06892 2.69030 2.06877 2.07030 2.67363 2.06937 2.67192 2.06931 2.07007 1.75974 2.12167 2.11283 2.04865 1.90590 2.23274 2.10795 1.83946 2.07118 1.75935 1.94652 1.95176 1.95528 1.96110 1.88905 2.03667 2.09656 2.14972 1.86760 1.89852 1.91078 1.94731 1.96029 1.87862 1.98673 1.80605 1.84850 1.91821 1.95605 1.94243 2.00859 2.11024 2.16430 2.09392 2.09176 2.09750 2.10054 2.19025 1.99239 2.12240 2.07852 2.08225 2.08547 2.08299 2.11454 2.09488 2.06242 2.12589 2.09323 2.06984 2.12007 2.08139 2.09091 2.11088 2.08145 2.09196 2.10977 2.09222 2.09781 2.09316 2.10628 2.08789 2.08902 2.09688 2.08964 2.09667 2.09616 2.08938 2.09764 2.09587 2.09369 2.09361 1.50187 -2.70001 -0.65501 2.92082 -0.21017 -3.11401 0.01661 0.03619 -3.11638 -3.13851 0.00753 -0.00522 3.14082 -1.77041 1.39181 1.37943 -1.74153 0.15503 -1.92300 2.24214 3.00667 0.92864 -1.18941 -0.10585 3.05830 -2.98185 0.18231 -0.00552 3.11276 0.10618 -1.99989 2.23484 3.09489 -0.03512 0.02963 -3.11764 -0.15708 1.91765 -2.25435 1.91460 -2.29385 -0.18267 -2.23746 -0.16272 1.94846 -1.30887 2.95798 0.78845 1.85680 -0.15954 -2.32907 3.13462 -0.01169 -0.00416 3.13272 -0.00612 3.14116 3.13265 -0.00325 3.13958 -0.00170 0.00080 -3.14048 -3.13320 0.01743 0.00285 -3.12971 -3.13253 0.00361 -0.01195 3.12419 3.13553 -0.00302 0.01491 -3.12363 0.00205 -3.14106 -3.13986 0.00020 -0.00002 -3.13991 3.13227 -0.00763 0.00177 3.14099 -3.13431 0.00491 -0.00771 3.13791 3.13080 -0.00677 -0.00247 3.13743 3.14065 -0.00264 0.00523 -3.14119 -3.13398 0.00278 -0.00222 -3.13899 3.13533 -0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.007009 0.001126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.843830e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 12 12 12 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 10 11 13 11 13 15 7 8 31 8 9 11 14 9 25 26 10 27 28 29 30 13 14 16 17 18 19 20 32 21 33 22 34 23 35 21 36 37 24 38 24 39 40 1.915 1.8305 1.2603 1.4041 1.4498 1.4603 1.4781 1.3904 1.0267 1.3228 1.5087 1.3224 1.4072 1.5805 1.1089 1.1053 1.4986 1.1062 1.1041 1.0994 1.1011 1.4747 1.4307 1.4191 1.4223 1.4113 1.4117 1.4045 1.0949 1.405 1.0946 1.4112 1.0945 1.4122 1.0948 1.4236 1.0947 1.0956 1.4148 1.0951 1.4139 1.095 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 10 11 11 13 7 7 8 8 11 4 4 4 9 9 25 4 4 5 5 5 5 7 7 27 1 1 1 8 8 29 1 1 3 13 13 14 2 2 3 6 6 12 3 3 18 12 12 20 14 14 21 15 15 22 15 15 23 16 16 21 17 17 20 18 18 24 19 19 24 22 22 23 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 13 15 15 8 31 31 9 14 9 25 26 25 26 26 5 10 10 7 27 28 27 28 28 8 29 30 29 30 30 3 6 6 14 16 16 3 12 12 12 17 17 18 19 19 20 32 32 21 33 33 22 34 34 23 35 35 21 36 36 20 37 37 24 38 38 24 39 39 23 40 40 100.8251 121.5625 121.0555 117.3803 109.2049 127.9234 120.776 105.3961 118.6712 100.8058 111.5318 111.819 112.0386 112.3561 108.2339 116.6966 120.1225 123.1674 107.0112 108.7847 109.4707 111.5731 112.3143 107.634 113.8351 103.4764 105.9058 109.9029 112.0736 111.2998 115.0834 120.9095 124.0041 119.9728 119.849 120.178 120.3506 125.4924 114.1565 121.6038 119.0912 119.3042 119.4898 119.3459 121.1535 120.0275 118.167 121.8055 119.9334 118.5929 121.4716 119.2552 119.8 120.9441 119.2586 119.8609 120.8802 119.8754 120.1954 119.9292 120.6811 119.6272 119.6916 120.1428 119.7266 120.1304 120.101 119.7118 120.1868 120.0838 119.96 119.9557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 11 11 10 10 13 13 15 15 11 11 15 15 11 11 13 13 8 8 8 31 31 31 7 7 31 31 9 9 8 8 8 14 14 11 11 4 4 4 25 25 25 26 26 26 4 4 4 5 5 5 14 14 16 16 13 13 16 16 13 13 14 14 6 6 12 12 3 3 19 19 3 3 18 18 12 12 32 32 14 14 33 33 15 15 34 34 15 15 35 35 16 16 36 36 18 18 38 38 19 19 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 11 11 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 8 29 30 3 6 1 6 1 6 2 12 2 12 18 19 18 19 9 25 26 9 25 26 5 10 5 10 4 10 7 27 28 1 3 12 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.28379999999976 AuxInfo=1/0/N:24,22,23,20,21,18,19,16,17,7,9,10,15,12,14,8,13,11,4,5,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1/rA:40SO1NNN2N2CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s5s7;s1s8;s1s3s6;;s2s3s12;s6s12;s3;s12;s14;s15;s15;s16;s17s20;s18;s19;s22s23;s7;s7;s9;s9;s10;s10;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102204 0.000000 2.751564 2.353853 0.000000 3.439536 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AuxInfo=1/0/N:24,22,23,20,21,18,19,16,17,7,9,10,15,12,14,8,13,11,4,5,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1/rA:40SO1NNN2N2CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s5s7;s1s8;s1s3s6;;s2s3s12;s6s12;s3;s12;s14;s15;s15;s16;s17s20;s18;s19;s22s23;s7;s7;s9;s9;s10;s10;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.084157 0.000000 2.738940 2.353093 0.000000 3.499689 6.865814 4.868794 0.000000 3.790104 8.371953 6.109964 2.309906 0.000000 2.754373 4.164184 2.407751 2.959942 4.705753 0.000000 4.714277 7.994655 6.095399 1.478060 2.483796 4.302173 0.000000 2.869243 7.183230 4.952617 1.390369 1.322846 3.397903 2.338759 0.000000 4.890097 8.961829 6.850875 2.357636 1.508705 5.247456 1.580465 2.255180 0.000000 1.915014 6.491416 4.193089 2.504054 2.482916 2.980767 3.760924 1.498609 3.715569 0.000000 1.830535 3.630207 1.404142 3.553995 4.814820 1.322406 4.870271 3.602087 5.577734 2.887019 0.000000 4.620414 2.433403 2.454927 5.231128 7.126129 2.477368 6.371567 5.841698 7.530824 5.374522 2.792286 0.000000 4.123998 1.260341 1.449822 5.655757 7.230868 2.905975 6.830182 6.006471 7.808730 5.356926 2.490933 1.474708 0.000000 4.061588 3.696749 2.784065 3.986683 5.979367 1.407247 5.169070 4.681188 6.334660 4.354314 2.348362 1.430687 2.515897 0.000000 2.962029 2.766148 1.460268 5.804083 6.625280 3.728443 6.959696 5.633456 7.497325 4.770327 2.493892 3.795588 2.486298 4.243987 0.000000 6.039055 2.919923 3.770654 6.359459 8.389841 3.766264 7.394712 7.106914 8.672324 6.712811 4.210337 1.419051 2.504316 2.470163 4.985908 0.000000 5.189377 4.891102 4.206200 4.208866 6.375695 2.439181 5.213834 5.131897 6.509078 5.042759 3.639351 2.462063 3.813047 1.422309 5.665889 2.840207 0.000000 3.683999 3.247456 2.480550 6.834881 7.472435 4.631569 8.084587 6.498621 8.506104 5.394601 3.440192 4.564802 3.244206 5.096406 1.411292 5.637621 6.486069 0.000000 3.365518 3.557957 2.479099 6.026122 6.667753 4.485273 6.958663 5.857184 7.425622 5.247549 3.272010 4.677917 3.414472 5.079871 1.411720 5.825153 6.467967 2.458884 0.000000 6.832214 4.322330 4.899610 6.489643 8.663236 4.248247 7.415608 7.398301 8.788552 7.164429 5.030296 2.445653 3.792316 2.841172 6.224455 1.404542 2.458068 6.903596 7.051086 0.000000 6.467032 5.133271 5.068305 5.538398 7.750887 3.724493 6.415866 6.523506 7.792288 6.435712 4.795652 2.823805 4.298512 2.447723 6.503997 2.447762 1.405010 7.261865 7.321421 1.423646 0.000000 4.566580 4.306014 3.769931 7.900165 8.262650 5.941865 9.072477 7.434587 9.348445 6.339266 4.686362 5.908480 4.521125 6.472115 2.435108 6.929486 7.873714 1.411181 2.831396 8.237380 8.646833 0.000000 4.313235 4.546777 3.770090 7.213470 7.543355 5.829243 8.087910 6.881422 8.379172 6.213492 4.564878 5.997819 4.646468 6.460218 2.436429 7.084646 7.859906 2.832222 1.412233 8.363024 8.698275 2.450800 0.000000 4.832989 4.860283 4.271590 8.066319 8.293606 6.447481 9.073754 7.603866 9.290223 6.702235 5.144107 6.518593 5.097548 7.055238 2.811358 7.565971 8.476979 2.449159 2.448761 8.889192 9.286943 1.414832 1.413915 0.000000 4.914614 7.797865 6.036861 2.148850 3.175998 4.526727 1.108941 3.035462 2.245644 4.368145 4.973810 6.339258 6.715925 5.295921 6.832364 7.323285 5.439990 8.067109 6.645485 7.417165 6.551568 8.999581 7.754733 8.861397 0.000000 5.616602 8.564105 6.798754 2.149602 3.303053 4.783518 1.105308 3.155021 2.246884 4.513274 5.569098 6.717902 7.378411 5.444668 7.792545 7.595067 5.193203 8.907290 7.878725 7.408987 6.281834 9.969889 9.065217 10.040697 1.794019 0.000000 5.758493 9.856789 7.749586 3.051991 2.138890 5.968447 2.237716 2.958062 1.106247 4.338021 6.423364 8.279485 8.668128 6.999693 8.456165 9.368259 7.001382 9.409387 8.465096 9.358859 8.253020 10.280910 9.425708 10.287511 3.047421 2.413250 0.000000 5.333098 9.398356 7.311484 3.194272 2.146076 5.961533 2.245427 3.050724 1.104080 4.440831 6.139170 8.152126 8.311491 7.055310 7.813656 9.306707 7.321989 8.870582 7.543314 9.497598 8.579078 9.596658 8.387725 9.376426 2.422839 2.952846 1.784034 0.000000 2.420207 7.271174 4.953032 3.401129 2.603254 4.017970 4.472646 2.139258 4.051950 1.099450 3.765346 6.340842 6.203164 5.382091 5.296188 7.692071 6.078375 5.728063 5.734778 8.179843 7.462684 6.505192 6.509037 6.860688 5.123548 5.235707 4.560107 4.694248 0.000000 2.456724 6.269267 4.122140 2.751246 3.281947 2.587737 4.148145 2.167603 4.346614 1.101110 2.809212 4.914340 5.093529 3.816226 4.920581 6.171916 4.370705 5.441721 5.645098 6.516955 5.734829 6.532660 6.701345 7.092569 4.842159 4.693971 4.828332 5.211932 1.816793 0.000000 3.346931 5.997923 4.148155 1.026655 3.245462 2.074198 2.259195 2.109012 3.367914 2.706795 2.888891 4.237657 4.772281 2.978194 5.248383 5.337083 3.235728 6.301170 5.597671 5.474005 4.570610 7.465257 6.883505 7.717979 2.654711 2.728087 4.047161 4.144526 3.758858 2.678600 0.000000 6.641485 2.593531 4.116029 7.301281 9.264337 4.637144 8.330171 7.990639 9.586175 7.525193 4.850061 2.163177 2.688257 3.449392 5.103392 1.094894 3.934738 5.635639 5.900639 2.189181 3.453553 6.818354 7.040926 7.444664 8.185476 8.584750 10.331736 10.164646 8.466046 7.033259 6.290555 0.000000 5.231010 5.836412 4.816485 3.630068 5.773547 2.644120 4.564625 4.602703 5.823194 4.689252 3.960958 3.446989 4.683731 2.170551 6.245957 3.934659 1.094601 7.078742 6.999658 3.458660 2.185870 8.450459 8.385163 9.028617 4.959183 4.406563 6.188137 6.714401 5.697918 3.991042 2.786687 5.029022 0.000000 3.986618 3.288324 2.693326 6.987661 7.723956 4.559091 8.335502 6.668710 8.795894 5.448234 3.545222 4.373140 3.228973 4.900952 2.173732 5.363300 6.208832 1.094535 3.445087 6.565571 6.923368 2.185839 3.926639 3.446976 8.432883 9.074814 9.622796 9.278847 5.780180 5.286110 6.394614 5.382708 6.811713 0.000000 3.455144 3.813919 2.691979 5.520863 6.291911 4.294253 6.292604 5.522175 6.855416 5.189616 3.253254 4.580057 3.525979 4.871515 2.175015 5.706696 6.176330 3.445713 1.094828 6.837300 7.034008 3.926100 2.186358 3.446412 5.848615 7.203554 7.925961 6.903298 5.792910 5.651103 5.111476 5.863024 6.666874 4.340364 0.000000 7.914745 5.000599 5.884833 7.515403 9.718766 5.342876 8.374224 8.464827 9.786568 8.251979 6.104291 3.439965 4.674297 3.935876 7.149932 2.172071 3.445540 7.773238 7.957948 1.094745 2.186419 9.071589 9.232124 9.732788 8.346209 8.297159 10.328326 10.489309 9.264205 7.583643 6.508869 2.532243 4.360766 7.406916 7.745984 0.000000 7.355692 6.209525 6.133890 6.026400 8.250129 4.603822 6.764478 7.084653 8.164838 7.115690 5.763542 3.919350 5.394055 3.439461 7.578555 3.437208 2.167071 8.331275 8.380326 2.184524 1.095559 9.722775 9.766164 10.369883 6.954124 6.452724 8.505313 8.987318 8.127634 6.373398 5.135674 4.359784 2.518149 7.962550 8.053686 2.512515 0.000000 5.373203 5.008830 4.651031 8.766354 9.046989 6.745011 9.988197 8.230160 10.209482 7.030542 5.534422 6.650858 5.302963 7.239434 3.428157 7.598448 8.607807 2.173278 3.926446 8.896113 9.340266 1.095063 3.443487 2.180905 9.978810 10.871210 11.101257 10.491664 7.094041 7.155537 8.336461 7.433959 9.186567 2.517026 5.021125 9.689653 10.402862 0.000000 4.986470 5.373049 4.650447 7.642371 7.851400 6.567062 8.351770 7.325123 8.585429 6.826840 5.350019 6.790562 5.491340 7.219518 3.429270 7.847712 8.584289 3.927253 2.174041 9.101088 9.423719 3.443991 1.095035 2.180660 7.908049 9.359029 9.658946 8.453453 7.098783 7.425775 7.393255 7.793152 9.078519 5.021650 2.516923 9.954515 10.473760 4.349684 0.000000 5.771820 5.842112 5.367023 9.031335 9.096726 7.525152 9.990673 8.500139 10.114628 7.604341 6.214995 7.597231 6.163106 8.150647 3.906792 8.610899 9.572342 3.440644 3.440521 9.949638 10.375577 2.179382 2.178511 1.095435 9.757437 10.986828 11.111959 10.131887 7.664682 8.046206 8.736097 8.435489 10.117049 4.352905 4.352507 10.770561 11.460270 2.511577 2.511506 0.000000 0.2465064 0.1915973 0.1169741 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 16290 NPrTT= 83172 LenC2= 13885 LenP2D= 43039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.92D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 267 267 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1385.94908268238 -1385.45359745267 0.495485229711 -1386.22588426056 -0.772286807889 -1386.27364864945 -0.047764388889 -1386.36381583278 -0.090167183331 -1386.39601764120 -0.032201808418 -1386.39830893710 -0.002291295904 -1386.39864129585 -0.000332358751 -1386.39870429510 -0.000062999245 -1386.39870828079 -0.000003985689 -1386.39894338247 -0.000235101683 -1386.39894353306 -0.000000150586 -1386.39894369233 -0.000000159271 -1386.39894408237 -0.000000390047 -1386.39894415007 -0.000000067695 -1386.39894415320 -0.000000003134 -1386.39894415334 -0.000000000138 -1386.39894415334 0.000000000005 -1386.39894415338 -0.000000000044 -1386.39894415 19 1.382214829546e+03 -7.402232436161e+03 2.556467179537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.25499921e-01 -1.30892168e+00 3.81708097e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018622402 0.034325569 0.030538575 0.012217594 0.053992310 -0.005189897 -0.004156290 -0.001928168 0.002253771 0.016578482 -0.022115606 0.012888326 -0.007217755 0.004284241 -0.005425554 0.013173025 -0.020535437 -0.001195384 -0.018904647 -0.007197475 0.008189854 0.018407131 0.015540092 -0.014015723 -0.011961223 0.013401440 -0.008510008 -0.008049629 -0.022941391 -0.022249552 0.012023726 0.006808934 0.000841038 -0.007316532 0.015238251 0.001779600 0.013924529 -0.043524077 -0.001870503 -0.010193020 -0.014895987 -0.000242159 -0.002368060 -0.006508659 0.002889968 0.011409640 0.003094784 -0.001441463 0.000645312 -0.019793189 0.000355963 -0.001530110 -0.002336054 -0.015089549 0.002971902 0.001863195 0.014853337 0.013111456 0.007880114 -0.002651189 -0.006546020 -0.013129573 0.001809264 -0.003313660 0.003207298 -0.009316138 -0.000752552 0.005687420 0.008582999 -0.005499732 0.011079094 -0.000536126 -0.005068528 -0.001207435 0.008192510 -0.005405128 -0.007200136 -0.000093914 -0.004017218 0.001575455 -0.005650895 -0.003560631 0.005899038 0.000119874 -0.000795175 0.002494616 -0.002214041 0.007395899 -0.003402299 0.001339150 0.003845102 -0.001404657 0.001251996 -0.001936608 0.007654473 -0.000068601 -0.005914251 -0.001508278 0.000999345 0.001735243 -0.004761272 -0.003709095 0.003025855 -0.003818074 0.004051825 0.006227980 -0.000086454 -0.000969369 0.001895242 -0.006110027 -0.000027567 -0.002135167 0.001478403 -0.005490724 -0.000401814 0.003142457 0.005369153 -0.002921964 0.005757063 -0.000349095 0.053992310 0.011354281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1386.44122646245 -1386.44123088359 -0.000004421139 -1386.44123086441 0.000000019177 -1386.44123089410 -0.000000029684 -1386.44123089964 -0.000000005543 -1386.44123090040 -0.000000000764 -1386.44123090048 -0.000000000076 -1386.44123090051 -0.000000000028 -1386.44123090 8 1.380536152112e+03 -7.418758241495e+03 2.565428027839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.115286 -18.753569 -14.079825 -14.019859 -13.997913 -13.964267 -10.024419 -10.023478 -9.968413 -9.965216 -9.958578 -9.942660 -9.937001 -9.930240 -9.929646 -9.926006 -9.925177 -9.924496 -9.924489 -9.924413 -9.921967 -9.921620 -9.921401 -9.913605 -7.715957 -5.739366 -5.733709 -5.725636 -0.975044 -0.925710 -0.889225 -0.860925 -0.795297 -0.786737 -0.766313 -0.748305 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1.720421 5.137764 5.149300 5.285804 7.465769 22.263632 22.353039 22.426456 22.438267 22.491587 22.517626 22.528263 22.545957 22.561645 22.594208 22.617822 22.619118 22.625944 22.655526 22.663492 22.679800 22.758168 22.761437 31.495751 31.517344 31.554735 31.568379 41.561991 191.724288 121.095974 29.116974 22.044175 22.044759 22.045844 22.047921 15.956955 15.955550 15.954130 15.955878 15.956079 15.955717 15.951840 15.955897 15.959352 15.954264 15.954497 15.954446 15.954249 15.955778 15.955976 15.955873 15.956146 15.958106 18.393251 17.452857 17.461668 17.472881 2.301096 2.145044 1.769452 1.988476 1.594392 1.600618 2.047362 1.802561 1.659830 1.646518 1.615462 1.702635 1.813393 1.639776 1.672160 1.944872 1.577395 1.539637 1.547577 1.547461 1.336505 1.376981 1.612904 1.472631 1.324546 1.385346 1.297519 1.366343 1.189489 1.224433 1.317350 1.291262 1.315155 1.308625 1.533864 1.196310 2.188817 1.475851 1.498965 1.443796 1.191724 1.460389 1.130931 1.484012 1.128150 1.413385 1.453803 1.353477 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2.003290 3.040123 3.009421 2.353001 2.517785 2.368588 2.377347 2.055821 2.107895 2.410270 2.868766 2.254851 2.617434 2.291149 2.362622 2.477220 2.444892 2.517157 2.527205 2.391284 2.566367 2.567276 2.726812 2.668606 2.774846 2.873037 2.855243 2.883203 2.971427 2.961252 2.949188 2.841744 2.975764 2.894749 2.934634 2.850877 2.946377 2.881487 2.987748 2.927519 2.841261 2.622229 2.653060 2.725153 2.925063 2.724300 2.738407 2.930922 2.621529 2.731460 2.779849 2.813786 2.803739 2.812472 2.756186 3.049505 2.805593 2.899108 3.806773 3.053104 3.681714 3.345733 4.041516 3.993375 5.202583 13.881457 13.831303 13.866132 29.791231 57.407727 57.406929 57.400052 57.409853 57.408716 57.406585 57.409890 57.405982 57.401881 57.403990 57.391542 57.380238 57.388797 57.396094 57.398590 57.396311 57.382185 57.382581 80.071812 80.072182 80.069320 80.070434 105.842921 495.305828 1.380536152112D+03 PT11700.600S Fri Jun 2 19:36:51 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.347052 -0.206408 -0.264578 -0.408987 -0.077302 0.077081 -0.388294 0.238825 -0.493039 -0.753424 -0.417614 0.116447 0.120422 0.082938 0.481903 -0.326130 -0.365457 -0.334822 -0.342495 -0.241906 -0.211633 -0.211886 -0.218734 -0.235824 0.229953 0.228144 0.230620 0.233735 0.301397 0.282534 0.309578 0.276427 0.258305 0.245617 0.250997 0.239399 0.239023 0.236186 0.235156 0.236794 0.00000 -13.96427 -10.02442 -10.02348 -9.96841 -9.96522 -9.95858 -9.94266 -9.93700 -9.93024 -9.92965 -9.92601 -9.92518 -9.92450 -9.92449 -9.92441 -9.92197 -9.92162 -9.92140 -9.91360 -7.71596 -5.73937 -5.73371 -5.72564 -0.97504 -0.92571 -0.88922 -0.86092 -0.79530 -0.78674 -0.76631 -0.74830 -0.71614 -0.70296 -0.69293 -0.68813 -0.67427 -0.63167 -0.61395 -0.58385 -0.56772 -0.56570 -0.55712 -0.55315 -0.52013 -0.50736 -0.50061 -0.47613 -0.46523 -0.45203 -0.43968 -0.43826 -0.42579 -0.42014 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74110 1.22725 0.97913 1.00616 1.09640 0.83960 1.79152 1.79658 1.80561 0.21173 0.21125 0.20960 0.61359 0.67472 0.79241 0.39108 0.55346 0.77942 1.13253 0.85914 0.97550 0.86127 1.15679 1.18397 1.03309 0.33684 0.32090 0.36239 1.15924 0.83088 0.82044 0.77588 0.98405 0.96676 1.12323 0.09596 0.13217 0.40301 1.15915 0.83119 0.82295 0.71874 0.99220 1.08382 1.03505 0.22287 0.32614 0.25405 1.15990 0.83024 0.89192 0.77097 0.99779 0.93521 0.94011 0.15230 0.22196 0.21868 1.15959 0.83042 0.86561 0.75875 1.02243 1.00629 0.94546 0.14225 0.00573 0.31990 1.17436 0.81427 0.73362 0.61442 0.81693 0.91893 0.88378 0.08696 0.18547 0.14017 1.17449 0.81418 0.78335 0.22836 0.88168 0.81734 0.83690 0.03082 0.04130 0.08052 1.17437 0.81420 0.73676 0.64937 0.89007 0.87536 0.85724 0.14151 0.18001 0.15990 1.17431 0.81411 0.72018 0.84393 0.93711 0.82500 0.89351 0.21871 0.12800 0.19298 1.17444 0.81421 0.76825 0.52048 0.85215 0.87907 0.80270 0.09167 0.17504 0.20764 1.17428 0.81382 0.74857 0.47180 0.91893 0.89056 0.82363 -0.10735 -0.08494 0.20487 1.17452 0.81383 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0.51472 0.25714 0.50365 0.20530 0.50185 0.20801 0.47520 0.16629 0.50958 0.21759 0.51253 0.23253 0.51285 0.23988 0.51288 0.23528 0.51480 0.24837 0.51493 0.24986 0.51496 0.25281 0.51489 0.25228 0.51513 0.25153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.279413 -0.222429 -0.291615 -0.446153 -0.119072 -0.056426 -0.368918 0.311084 -0.478793 -0.747856 -0.285650 0.145829 0.122818 0.115908 0.413930 -0.319631 -0.366246 -0.309555 -0.310723 -0.245369 -0.200372 -0.213461 -0.208475 -0.229052 0.218766 0.221019 0.225877 0.228140 0.291055 0.290135 0.358508 0.272826 0.254945 0.247267 0.251839 0.236836 0.235207 0.232231 0.232825 0.233339 0.00000 5.69778952e-01 -5.26875175e-01 2.37649948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4482 -1.3392 0.6040 2.0629 -163.4772 -121.7731 -141.4632 -11.0611 -10.7183 -6.6625 -21.2394 20.4647 0.7747 -11.0611 -10.7183 -6.6625 246.6200 6.2901 46.3092 26.5614 -63.6686 64.2698 31.7907 8.8784 17.8773 -9.1615 -6066.3331 -5193.6802 -707.2038 -536.0512 -416.6993 -475.9657 30.3074 -245.8333 116.7541 -1856.6724 -1065.4503 -1106.3302 -98.1453 -188.4456 -102.2026 0 -1386.4412309 6.587E-9 1.156E-5 -15.7909563,15.2150175,0.5759388,-8.2236488,-7.9687961,-4.9533778 C01 [X(C18H16N4O1S1)] 0.569779 -0.5268752 0.2376499 @ 0.000035125 -0.000013575 0.000024937 -0.000005095 -0.000008374 -0.000009927 0.000000163 -0.000000847 -0.000008582 -0.000025797 -0.000023896 0.000044403 0.000008901 0.000001807 0.000004898 0.000001152 -0.000026057 -0.000006945 0.000009660 0.000002488 -0.000025329 -0.000002093 0.000020833 -0.000013854 -0.000000432 -0.000007069 0.000019814 0.000002409 -0.000028101 -0.000003667 -0.000043545 0.000051622 -0.000005027 0.000001634 -0.000004598 -0.000007287 0.000009166 0.000012030 0.000017914 0.000004386 0.000009758 0.000002063 -0.000004260 0.000000675 -0.000003543 -0.000000753 0.000004446 -0.000005196 0.000002062 0.000001048 0.000001431 -0.000003631 -0.000002272 -0.000003865 0.000001936 0.000004044 0.000001417 0.000001887 0.000002308 -0.000000329 0.000001640 0.000003201 -0.000000572 -0.000004547 0.000000943 -0.000001704 -0.000000227 -0.000004376 -0.000002513 -0.000001719 0.000000636 -0.000005605 -0.000000734 0.000006595 0.000006093 0.000000381 0.000001063 0.000012490 0.000004434 -0.000005605 0.000000052 0.000003567 -0.000007168 0.000002542 0.000007004 -0.000000278 -0.000002672 -0.000017380 -0.000003916 -0.000002524 0.000019161 0.000000315 -0.000015197 0.000001352 0.000001414 -0.000002395 0.000001862 0.000000280 0.000001308 -0.000002671 0.000001564 -0.000000681 0.000001760 0.000003470 0.000000046 0.000001524 0.000003974 -0.000003572 0.000001891 0.000002572 0.000000142 -0.000005091 -0.000000515 -0.000002470 -0.000001380 0.000000464 -0.000002973 -0.000003700 -0.000000903 -0.000003121 320.28379999999976 AuxInfo=1/0/N:24,22,23,20,21,18,19,16,17,7,9,10,15,12,14,8,13,11,4,5,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1/rA:40SO1NNN2N2CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s5s7;s1s8;s1s3s6;;s2s3s12;s6s12;s3;s12;s14;s15;s15;s16;s17s20;s18;s19;s22s23;s7;s7;s9;s9;s10;s10;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000063151 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.28379999999976 0 1 AuxInfo=1/0/N:24,22,23,20,21,18,19,16,17,7,9,10,15,12,14,8,13,11,4,5,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1/rA:40SO1NNN2N2CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s5s7;s1s8;s1s3s6;;s2s3s12;s6s12;s3;s12;s14;s15;s15;s16;s17s20;s18;s19;s22s23;s7;s7;s9;s9;s10;s10;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8469.inp" -scrdir="/scratch/" chk=000063151-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000063151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000049 0.061845 0.020351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.724622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2086.3527523179 280 652 280 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.28379999999976 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3.602086 5.577734 2.887019 0.000000 4.620414 2.433403 2.454928 5.231128 7.126129 2.477368 6.371568 5.841699 7.530825 5.374523 2.792287 0.000000 4.123999 1.260341 1.449822 5.655757 7.230868 2.905975 6.830183 6.006471 7.808731 5.356927 2.490933 1.474708 0.000000 4.061588 3.696749 2.784065 3.986683 5.979367 1.407247 5.169071 4.681188 6.334661 4.354314 2.348362 1.430687 2.515897 0.000000 2.962029 2.766148 1.460269 5.804084 6.625280 3.728444 6.959697 5.633457 7.497326 4.770328 2.493892 3.795588 2.486299 4.243987 0.000000 6.039055 2.919923 3.770653 6.359459 8.389841 3.766264 7.394713 7.106914 8.672324 6.712811 4.210337 1.419051 2.504315 2.470163 4.985908 0.000000 5.189377 4.891103 4.206200 4.208865 6.375694 2.439181 5.213834 5.131896 6.509078 5.042759 3.639351 2.462064 3.813047 1.422309 5.665890 2.840208 0.000000 3.684000 3.247456 2.480550 6.834881 7.472435 4.631569 8.084588 6.498621 8.506104 5.394602 3.440193 4.564803 3.244206 5.096406 1.411292 5.637621 6.486070 0.000000 3.365519 3.557957 2.479099 6.026122 6.667753 4.485274 6.958664 5.857184 7.425622 5.247550 3.272010 4.677918 3.414473 5.079871 1.411720 5.825153 6.467968 2.458884 0.000000 6.832213 4.322330 4.899609 6.489642 8.663235 4.248247 7.415608 7.398301 8.788551 7.164429 5.030296 2.445652 3.792315 2.841172 6.224455 1.404542 2.458068 6.903597 7.051086 0.000000 6.467032 5.133271 5.068305 5.538397 7.750887 3.724492 6.415866 6.523505 7.792287 6.435712 4.795652 2.823805 4.298512 2.447723 6.503997 2.447763 1.405010 7.261865 7.321421 1.423647 0.000000 4.566581 4.306015 3.769931 7.900165 8.262649 5.941866 9.072478 7.434588 9.348446 6.339267 4.686362 5.908480 4.521125 6.472115 2.435108 6.929486 7.873714 1.411181 2.831396 8.237380 8.646833 0.000000 4.313235 4.546777 3.770090 7.213470 7.543355 5.829244 8.087911 6.881422 8.379172 6.213493 4.564879 5.997820 4.646469 6.460218 2.436429 7.084646 7.859906 2.832223 1.412233 8.363024 8.698275 2.450800 0.000000 4.832990 4.860283 4.271590 8.066320 8.293606 6.447481 9.073754 7.603866 9.290223 6.702235 5.144107 6.518593 5.097548 7.055238 2.811358 7.565970 8.476979 2.449158 2.448761 8.889192 9.286943 1.414831 1.413916 0.000000 4.914614 7.797866 6.036861 2.148851 3.175998 4.526727 1.108942 3.035462 2.245644 4.368145 4.973810 6.339259 6.715925 5.295922 6.832365 7.323285 5.439990 8.067109 6.645485 7.417165 6.551568 8.999581 7.754733 8.861397 0.000000 5.616601 8.564105 6.798754 2.149601 3.303053 4.783517 1.105307 3.155020 2.246883 4.513273 5.569098 6.717902 7.378411 5.444668 7.792545 7.595066 5.193202 8.907290 7.878725 7.408987 6.281833 9.969889 9.065217 10.040696 1.794019 0.000000 5.758493 9.856790 7.749586 3.051991 2.138890 5.968448 2.237717 2.958062 1.106247 4.338021 6.423364 8.279486 8.668129 6.999694 8.456165 9.368260 7.001382 9.409388 8.465097 9.358859 8.253020 10.280910 9.425708 10.287511 3.047422 2.413251 0.000000 5.333098 9.398356 7.311483 3.194272 2.146076 5.961532 2.245426 3.050724 1.104081 4.440830 6.139169 8.152126 8.311491 7.055310 7.813656 9.306706 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2.180905 9.978810 10.871210 11.101258 10.491664 7.094041 7.155537 8.336462 7.433959 9.186567 2.517026 5.021126 9.689653 10.402862 0.000000 4.986471 5.373049 4.650447 7.642371 7.851400 6.567063 8.351771 7.325124 8.585430 6.826841 5.350020 6.790562 5.491340 7.219518 3.429270 7.847711 8.584289 3.927253 2.174041 9.101088 9.423719 3.443990 1.095034 2.180660 7.908049 9.359029 9.658946 8.453453 7.098784 7.425776 7.393255 7.793152 9.078519 5.021651 2.516923 9.954514 10.473759 4.349684 0.000000 5.771820 5.842112 5.367023 9.031336 9.096726 7.525152 9.990674 8.500139 10.114629 7.604342 6.214995 7.597231 6.163106 8.150647 3.906792 8.610899 9.572343 3.440644 3.440521 9.949638 10.375577 2.179382 2.178511 1.095435 9.757438 10.986828 11.111960 10.131886 7.664682 8.046206 8.736097 8.435490 10.117049 4.352904 4.352508 10.770562 11.460270 2.511577 2.511506 0.000000 C18H16N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.28379999999976 AuxInfo=1/0/N:24,22,23,20,21,18,19,16,17,7,9,10,15,12,14,8,13,11,4,5,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1/rA:40SO1NNN2N2CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s5s7;s1s8;s1s3s6;;s2s3s12;s6s12;s3;s12;s14;s15;s15;s16;s17s20;s18;s19;s22s23;s7;s7;s9;s9;s10;s10;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2465063 0.1915973 0.1169741 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= 16290 NPrTT= 83172 LenC2= 13885 LenP2D= 43039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.92D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 267 267 267 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1386.00337517680 -1384.56597711787 1.437398058929 -1385.67197129525 -1.105994177376 -1386.33531111859 -0.663339823338 -1386.36964185945 -0.034330740867 -1386.43323228441 -0.063590424955 -1386.43998228283 -0.006749998417 -1386.44089671959 -0.000914436764 -1386.44111351335 -0.000216793757 -1386.44116434000 -0.000050826657 -1386.44116611526 -0.000001775261 -1386.44129837497 -0.000132259712 -1386.44130561916 -0.000007244185 -1386.44130241724 0.000003201919 -1386.44130617008 -0.000003752835 -1386.44130628728 -0.000000117207 -1386.44130629116 -0.000000003874 -1386.44130629134 -0.000000000179 -1386.44130629139 -0.000000000050 -1386.44130629144 -0.000000000050 -1386.44130629 20 1.380535844722e+03 -7.418757413087e+03 2.565427509755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257650 IEndB= 257650 NGot= 402653184 MDV= 402490855 LenX= 402490855 LenY= 402412014 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 7.39D+02 1.66D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 3.17D+02 3.38D+00. 120 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 9.79D-01 8.36D-02. 120 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 6.62D-04 2.71D-03. 96 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 2.52D-07 3.20D-05. 16 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.79D-11 2.89D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.93D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 595 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.329 17.179 313.460 -1.814 3.228 153.880 548.960 31.754 606.894 -21.479 8.791 290.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6398.800S Fri Jun 2 20:03:50 2017 -88.11530 -18.75357 -14.07982 -14.01986 -13.99792 -13.96426 -10.02442 -10.02348 -9.96842 -9.96522 -9.95858 -9.94266 -9.93700 -9.93024 -9.92965 -9.92601 -9.92519 -9.92450 -9.92449 -9.92442 -9.92197 -9.92163 -9.92141 -9.91361 -7.71597 -5.73938 -5.73372 -5.72565 -0.97504 -0.92571 -0.88923 -0.86093 -0.79530 -0.78675 -0.76631 -0.74831 -0.71614 -0.70296 -0.69293 -0.68813 -0.67427 -0.63167 -0.61395 -0.58385 -0.56772 -0.56570 -0.55713 -0.55315 -0.52014 -0.50736 -0.50062 -0.47613 -0.46523 -0.45204 -0.43968 -0.43826 -0.42579 -0.42014 -0.41281 -0.40382 -0.40312 -0.39936 -0.39145 -0.39051 -0.37065 -0.36666 -0.35295 -0.34793 -0.34596 -0.34311 -0.34175 -0.33592 -0.33172 -0.33099 -0.32752 -0.32050 -0.31628 -0.27732 -0.27563 -0.25417 -0.24718 -0.24212 -0.23691 -0.23526 -0.22558 -0.20961 -0.20181 -0.16751 -0.08958 -0.08013 -0.05963 -0.05261 -0.03620 -0.02824 -0.00118 0.00885 0.03584 0.06983 0.07660 0.07974 0.08898 0.09859 0.10616 0.10912 0.11563 0.12053 0.12137 0.12617 0.12769 0.12930 0.13647 0.13949 0.14505 0.14921 0.15561 0.16088 0.16417 0.16757 0.17865 0.18465 0.19200 0.20597 0.21009 0.21126 0.21279 0.22707 0.22880 0.23546 0.24419 0.25132 0.25567 0.26019 0.26193 0.26544 0.26818 0.27259 0.27580 0.28044 0.28413 0.29364 0.29960 0.30465 0.31094 0.31240 0.32282 0.32512 0.32752 0.33031 0.33448 0.33845 0.34363 0.34527 0.35041 0.35564 0.36198 0.36507 0.37193 0.37450 0.37947 0.38153 0.38883 0.39440 0.39560 0.40226 0.40478 0.40669 0.41725 0.42429 0.43545 0.44009 0.44784 0.46099 0.46119 0.46340 0.46790 0.47178 0.47891 0.48728 0.50755 0.51906 0.52576 0.53032 0.53698 0.54963 0.57788 0.58427 0.59254 0.59493 0.60467 0.60839 0.61067 0.61994 0.62465 0.62577 0.64003 0.64446 0.65938 0.68107 0.69722 0.70017 0.70706 0.71888 0.72591 0.74866 0.76222 0.79578 0.80291 0.83394 0.85030 0.86142 0.87372 0.88688 0.89793 0.91075 0.91527 0.92039 0.93593 0.93961 0.94273 0.95988 0.96238 0.97607 0.98674 0.99634 1.00417 1.02794 1.04253 1.05705 1.05852 1.06465 1.09889 1.10811 1.11882 1.13800 1.15573 1.16005 1.17573 1.18119 1.19643 1.23540 1.24965 1.28334 1.29985 1.31483 1.34339 1.37367 1.45068 1.47361 1.48722 1.51194 1.52622 1.72042 5.13773 5.14929 5.28578 7.46575 22.26363 22.35303 22.42646 22.43827 22.49158 22.51762 22.52827 22.54595 22.56164 22.59420 22.61782 22.61912 22.62595 22.65552 22.66348 22.67980 22.75816 22.76143 31.49574 31.51734 31.55474 31.56838 41.56199 191.72427 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.279709 -0.222345 -0.291290 -0.446228 -0.119154 -0.056417 -0.368832 0.311067 -0.478804 -0.747794 -0.285889 0.145779 0.122527 0.115758 0.413841 -0.319686 -0.366203 -0.309442 -0.310802 -0.245363 -0.200357 -0.213453 -0.208511 -0.229014 0.218757 0.220994 0.225875 0.228153 0.291046 0.290122 0.358551 0.272863 0.254978 0.247236 0.251876 0.236831 0.235205 0.232232 0.232845 0.233340 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O N N N N C C C C C C C C C C C C C C C C C C 0.279709 -0.222345 -0.291290 -0.087677 -0.119154 -0.056417 0.070918 0.311067 -0.024776 -0.166627 -0.285889 0.145779 0.122527 0.115758 0.413841 -0.046823 -0.111225 -0.062206 -0.058926 -0.008533 0.034849 0.018779 0.024334 0.004326 0.00000 8.50172839e-02 7.92413192e-01 1.53361164e-01 2.92328559e+02 1.71793493e+01 3.13459642e+02 -1.81421207e+00 3.22758098e+00 1.53879831e+02 -5.3853 -1.9676 -0.0016 -0.0010 0.0005 8.4345 15.4762 26.0008 36.8260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0043 25.8761 36.7114 44.6918 53.7512 67.9329 86.5072 100.5000 120.5374 128.7345 142.7088 166.1192 200.5733 242.5175 262.8253 285.2608 292.7706 318.2405 351.4240 359.6592 404.1809 406.4566 457.8027 488.6874 515.8736 531.5732 540.5835 552.1958 586.0656 611.5754 626.2840 637.5824 654.9130 685.2393 686.0483 687.7965 695.0011 701.5376 729.8768 756.5054 779.1770 790.5074 800.9352 822.5082 843.5066 853.4175 868.7418 889.7630 893.2545 915.8675 928.5709 944.0893 974.8255 978.7166 989.8363 990.8823 998.2151 1002.3264 1012.6456 1025.1216 1046.4290 1052.1548 1076.1456 1079.7242 1102.1762 1160.0308 1161.2823 1165.7517 1174.4277 1178.7922 1186.7538 1210.2659 1211.7026 1233.8546 1247.7024 1270.8662 1278.3154 1278.6120 1294.5411 1309.9348 1311.3780 1383.9214 1390.1459 1409.7881 1439.3258 1446.5804 1458.4108 1460.5887 1466.0574 1479.3911 1506.7534 1511.5848 1566.2244 1589.9276 1600.0002 1607.9894 1613.9152 1625.5956 2962.4620 2997.4524 3025.9247 3056.0797 3059.3608 3134.3634 3136.5533 3144.0206 3144.9691 3150.0238 3154.5043 3161.7556 3164.1788 3173.2835 3174.5974 3444.5397 3.8371 6.1419 5.0704 5.2107 4.8366 4.6206 4.3396 3.2500 4.5044 4.6511 5.9441 5.5783 5.6371 5.7212 5.5110 6.0736 4.1359 4.3656 8.5640 3.4827 4.6968 2.8019 4.3005 4.0657 7.6436 3.9375 6.6513 8.2150 8.3040 6.2715 3.3898 7.0845 1.8670 6.1275 3.5232 3.7462 1.9731 3.5342 4.1964 2.0162 1.7376 2.6682 4.8862 1.4279 1.2498 2.4642 3.5348 4.4152 1.4889 3.0068 2.1495 3.9629 1.3915 1.3717 5.2629 3.2818 1.3312 1.3329 3.7267 2.0783 3.6481 2.6712 1.6637 1.5302 2.0172 1.4979 1.1397 1.1374 1.0551 1.1994 2.0670 1.1066 2.3214 3.7013 1.2142 1.4349 2.0940 1.5418 2.5056 1.5895 1.3503 9.9257 10.4852 1.1291 2.2206 2.6049 2.3411 2.2523 1.1751 2.3968 1.2903 7.5601 7.0705 6.2488 6.6184 6.3146 7.4678 10.0212 1.0632 1.0668 1.0961 1.0583 1.1047 1.0852 1.0861 1.0887 1.1066 1.0895 1.0931 1.0955 1.0974 1.1007 1.1017 1.0833 0.0005 0.0024 0.0040 0.0061 0.0082 0.0126 0.0191 0.0193 0.0386 0.0454 0.0713 0.0907 0.1336 0.1983 0.2243 0.2912 0.2089 0.2605 0.6231 0.2654 0.4521 0.2727 0.5310 0.5721 1.1985 0.6555 1.1452 1.4758 1.6805 1.3820 0.7834 1.6968 0.4718 1.6952 0.9770 1.0441 0.5615 1.0248 1.3171 0.6798 0.6215 0.9824 1.8468 0.5692 0.5239 1.0574 1.5718 2.0594 0.6999 1.4860 1.0920 2.0811 0.7791 0.7742 3.0381 1.8985 0.7815 0.7890 2.2516 1.2868 2.3536 1.7423 1.1352 1.0511 1.4437 1.1876 0.9055 0.9107 0.8575 0.9819 1.7152 0.9550 2.0081 3.3199 1.1137 1.3655 2.0161 1.4851 2.4740 1.6069 1.3682 11.2005 11.9384 1.3222 2.7105 3.2116 2.9338 2.8309 1.4881 3.0906 1.7259 10.1776 10.2190 9.3069 9.9825 9.6197 11.4605 15.6025 5.4975 5.6472 5.9130 5.8234 6.0921 6.2814 6.2955 6.3404 6.4485 6.3696 6.4089 6.4523 6.4735 6.5303 6.5419 7.5728 0.1725 0.1275 2.5332 0.2377 1.4156 0.5249 4.5727 1.2438 3.4255 2.7253 3.0734 1.8577 0.3382 0.8111 1.0518 2.4598 18.1187 2.1058 4.1404 20.5664 0.6280 0.0310 2.5895 12.7631 1.6105 3.6058 16.3858 2.6897 3.9583 0.7448 23.5905 9.4116 54.0786 1.8749 23.1267 22.8011 43.5840 7.9397 1.5900 48.5006 71.9578 8.8260 1.4345 7.7464 0.2126 6.5939 0.7179 0.7886 0.3004 9.6937 16.0362 18.2897 0.1547 2.4468 10.5672 5.6907 0.3762 0.0314 16.4552 17.1574 5.4504 12.6080 0.4770 10.5965 18.1271 48.7366 7.1597 12.0547 0.4534 32.2537 119.2823 0.2514 19.7082 45.1678 15.3923 44.2504 49.3583 44.5648 31.7710 7.3747 0.9580 2.5936 45.6183 20.6575 7.3744 6.5052 43.5593 134.3902 11.1479 48.2402 9.2717 452.8680 0.5823 160.6621 5.0653 0.8512 158.2457 197.7465 65.0264 65.3188 46.9663 6.0480 45.3959 0.1215 3.4868 4.1602 0.1279 6.4438 24.8344 9.5964 16.9446 26.7210 11.1426 336.6281 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.03 0.02 -0.01 0.08 0.00 0.00 0.02 0.01 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 -0.06 -0.01 -0.01 -0.02 0.02 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 -0.01 0.00 -0.02 0.16 -0.13 -0.11 -0.17 0.14 0.09 0.01 0.00 0.03 0.00 0.00 -0.01 0.16 -0.13 -0.13 -0.17 0.14 0.07 -0.01 0.01 -0.04 0.05 0.04 -0.05 0.02 0.02 -0.09 0.01 0.01 -0.06 0.03 0.03 -0.03 -0.03 -0.03 0.02 -0.03 -0.03 -0.01 0.01 0.01 -0.04 0.02 -0.01 0.08 -0.01 0.00 -0.05 0.30 -0.24 -0.18 -0.29 0.24 0.16 0.01 0.00 0.04 -0.01 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