Gaussian 09 GINC-KIMIK2030 CBGUSER 000186186 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.2651609999998 0 1 AuxInfo=1/0/N:13,22,18,10,21,20,19,16,11,17,14,9,15,12,8,7,5,6,4,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.2,17.1,20.4,22.1/rA:43SS1P4OO1ON2NCCCC3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s3;;;;s9;s4s9;s5s7s9;s10;s7s8;s8;s15;s16;s14;s15;s17;s19s20;s17;s9;s10;s10;s11;s11;s13;s13;s13;s8;s16;s18;s18;s18;s19;s20;s21;s22;s22;s22;s1;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1173.inp" -scrdir="/scratch/" chk=000186186.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000186186 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 32 32 31 16 16 16 14 14 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 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 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 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 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 4 5 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 13 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 3 42 3 4 6 11 12 43 12 14 14 15 31 10 11 12 23 13 24 25 26 27 28 29 30 18 16 19 17 32 20 22 33 34 35 21 36 21 37 38 39 40 41 2.1038 1.3684 1.892 1.6505 1.6451 1.4404 1.2191 1.0228 1.4172 1.3274 1.3912 1.4442 1.0223 1.5434 1.5357 1.5287 1.1236 1.5246 1.1096 1.1098 1.1136 1.1092 1.0979 1.0964 1.096 1.5012 1.3974 1.407 1.4044 1.0948 1.4054 1.4896 1.0991 1.1146 1.0973 1.3969 1.0853 1.3965 1.0878 1.0905 1.1081 1.0973 1.1 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 A73 3 1 1 1 2 2 4 3 3 12 14 14 15 10 10 10 11 11 12 9 9 9 13 13 24 4 4 4 9 9 26 5 5 7 10 10 10 28 28 29 7 7 8 8 8 16 15 15 17 16 16 20 14 14 14 33 33 34 15 15 21 17 17 21 19 19 20 17 17 17 39 39 40 1 3 3 3 3 3 3 4 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 42 2 4 6 4 6 6 11 43 14 15 31 31 11 12 23 12 23 23 13 24 25 24 25 25 9 26 27 26 27 27 7 9 9 28 29 30 29 30 30 8 18 18 16 19 19 17 32 32 20 22 22 33 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 96.6394 119.4269 105.0601 103.7091 111.8032 111.1619 104.3452 123.2466 119.5061 124.6289 126.5035 117.8045 115.4638 110.1858 108.3308 108.288 110.1975 109.1422 110.6712 112.2899 109.0505 109.7561 109.3473 110.1209 106.0779 112.589 99.5567 111.2038 111.3217 112.8016 108.5569 124.5553 122.9653 112.3815 111.7064 111.0809 112.0447 107.4116 106.8782 107.4605 120.3337 125.8029 113.7574 121.1508 117.6459 121.1368 119.7346 120.5026 119.7627 119.4108 119.7319 120.8544 111.9432 110.5091 114.1227 106.19 108.0504 105.5335 118.5606 121.2996 120.1346 120.2022 119.8557 119.942 120.9385 119.3891 119.6716 112.2843 112.785 111.1644 106.5988 106.2303 107.3918 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 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 42 42 42 1 2 6 1 2 4 3 3 3 14 14 12 12 15 15 31 31 14 14 31 31 11 11 11 12 12 12 23 23 23 10 10 10 12 12 12 23 23 23 10 10 11 11 23 23 9 9 9 24 24 24 25 25 25 7 7 7 8 8 8 8 8 19 19 8 8 16 16 15 15 32 32 16 16 22 22 16 16 16 20 20 20 15 15 36 36 17 17 37 37 1 1 1 3 3 3 3 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 3 3 3 4 4 4 6 6 6 11 11 11 12 12 14 14 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 2 4 6 11 11 11 43 43 43 9 26 27 5 9 8 18 7 18 7 18 16 19 16 19 13 24 25 13 24 25 13 24 25 4 26 27 4 26 27 4 26 27 5 7 5 7 5 7 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 17 32 17 32 21 36 21 36 20 22 20 22 21 37 21 37 39 40 41 39 40 41 20 38 20 38 19 38 19 38 12.6209 139.0186 -111.7285 19.2025 150.1697 -89.5894 -46.7676 -176.3154 63.0145 69.9804 -172.0241 -57.7266 -26.2645 157.2494 178.2642 -5.7212 -4.1376 179.3933 170.0996 -6.3696 -43.979 138.9539 141.6665 -35.4005 -171.6116 -50.2561 65.5506 67.7697 -170.8748 -55.068 -52.3065 69.0491 -175.1442 149.0694 38.2504 -84.0717 -91.4396 157.7414 35.4194 30.2853 -80.5337 157.1443 75.9543 -107.495 -44.6571 131.8937 -165.4702 11.0805 56.3563 176.2654 -63.534 -64.8291 55.08 175.2806 178.9881 -61.1028 59.0979 -90.7052 27.4359 146.1728 85.537 -156.3219 -37.585 -178.4617 1.596 -1.4972 178.5605 177.7422 -3.0831 0.6748 179.8494 1.392 -179.2216 -178.6652 0.7212 -0.4973 179.5894 -179.8766 0.21 27.122 147.5861 -91.7313 -153.5007 -33.0365 87.6461 0.2407 179.9249 -178.9439 0.7403 -0.3242 179.9925 179.5891 -0.0943 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-06 219 258 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 43 43 43 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= 17391 NPrTT= 84777 LenC2= 15090 LenP2D= 45190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.05D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00177 0.00319 0.00379 0.00428 0.00454 0.00744 0.01105 0.01373 0.01575 0.01675 0.01788 0.01878 0.01992 0.02045 0.02062 0.02092 0.02112 0.02120 0.02138 0.02249 0.02607 0.03575 0.03671 0.03990 0.04724 0.04884 0.05011 0.05196 0.05505 0.05561 0.05610 0.06395 0.06815 0.07011 0.07186 0.07384 0.07563 0.07790 0.08430 0.09528 0.10607 0.11950 0.12284 0.12398 0.13681 0.14665 0.15434 0.15613 0.15756 0.15811 0.15994 0.15999 0.16004 0.16013 0.16018 0.16035 0.16055 0.16070 0.16138 0.16246 0.16435 0.16839 0.17747 0.18891 0.20553 0.21910 0.22793 0.23268 0.23482 0.23486 0.23752 0.24282 0.24704 0.25073 0.26403 0.26481 0.28039 0.28596 0.29855 0.30165 0.31164 0.31823 0.32006 0.32297 0.32427 0.32586 0.32645 0.32667 0.32797 0.32919 0.33712 0.33769 0.33897 0.33960 0.34002 0.34113 0.34253 0.34289 0.34657 0.34818 0.35161 0.35457 0.37996 0.39139 0.39511 0.41260 0.42029 0.42244 0.43983 0.44704 0.44997 0.45591 0.46017 0.46352 0.47718 0.49186 0.67655 0.91642 1.02887 1.91236 3.55817 15.07599 RFO step: Lambda=-2.88773490D-07. 1 2 0.00139711 0.00000090 0.00000060 0.00000004 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 A73 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 4.53341 2.61646 3.89237 3.36506 3.09803 2.78018 2.38130 2.55115 2.71988 2.55550 2.56349 2.75603 1.93557 2.92075 2.98330 2.89037 2.09108 2.91583 2.09222 2.09158 2.08372 2.09793 2.09086 2.08797 2.08707 2.85528 2.66339 2.66801 2.67700 2.07096 2.68080 2.86426 2.08269 2.08146 2.08568 2.66632 2.06977 2.66857 2.07164 2.06963 2.09364 2.08608 2.08586 1.65169 2.01342 1.75003 1.74907 1.91332 2.13405 1.85974 2.04511 2.15672 2.17062 2.21887 2.02358 2.04071 1.94890 1.95339 1.90977 1.89840 1.85933 1.89083 1.98149 1.87300 1.90580 1.91352 1.91302 1.87369 1.98242 1.81079 1.90243 1.90565 1.96017 1.89490 2.13865 2.16811 1.97604 1.93904 1.93345 1.93939 1.88028 1.89120 1.87816 2.09210 2.15915 2.03170 2.08663 2.07255 2.12390 2.09466 2.09492 2.09133 2.06502 2.10249 2.11385 1.92630 1.93386 1.93250 1.84575 1.91135 1.91211 2.06656 2.10235 2.11428 2.11636 2.07948 2.08708 2.09948 2.08923 2.09445 1.91364 1.94996 1.95355 1.87857 1.87186 1.89311 -0.74896 1.30390 -3.07548 1.00590 3.13146 -0.80918 -0.83615 -3.08659 0.97963 1.31666 -2.89964 -0.88322 0.22486 -2.88777 -3.02608 0.13944 0.13280 -3.03103 -3.01638 0.10298 -1.81670 1.34008 1.33255 -1.79386 -2.97915 -0.86188 1.16380 1.17102 -2.99490 -0.96921 -0.92506 1.19221 -3.06530 1.91970 -0.09174 -2.19452 -2.19920 2.07255 -0.03023 -0.16447 -2.17591 2.00449 0.37502 -2.79610 -1.78660 1.32546 2.48214 -0.68898 1.00393 3.09321 -1.10312 -1.09050 0.99879 3.08563 3.14017 -1.05373 1.03312 -1.19090 0.84762 2.97298 1.97386 -2.27080 -0.14544 3.13496 0.06593 -0.02228 -3.09131 3.12815 -0.01483 0.00208 -3.14090 0.03189 -3.04550 3.10108 0.02368 -0.02257 -3.13929 3.05439 -0.06233 1.49606 -2.70600 -0.57896 -1.57952 0.50161 2.62864 0.00763 3.14083 -3.13257 0.00063 0.00282 -3.13036 3.11943 -0.01375 -0.00003 0.00000 0.00006 0.00009 -0.00010 0.00008 -0.00002 -0.00003 -0.00005 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00006 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00003 -0.00001 0.00001 -0.00002 0.00029 0.00001 -0.00023 0.00015 -0.00007 -0.00007 -0.00006 -0.00010 0.00002 0.00013 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00017 -0.00009 -0.00002 -0.00006 -0.00002 0.00001 -0.00012 -0.00010 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00013 -0.00004 0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00004 0.00007 0.00003 -0.00001 0.00001 -0.00005 0.00004 0.00003 -0.00001 0.00000 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0.00004 0.00006 -0.00008 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00008 -0.00003 -0.00004 0.00009 -0.00009 0.00000 -0.00002 -0.00003 0.00005 0.00000 0.00009 -0.00010 0.00007 -0.00006 0.00003 -0.00003 0.00005 -0.00007 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00004 0.00003 -0.00004 -0.00001 -0.00017 0.00000 -0.00015 -0.00002 -0.00002 -0.00001 -0.00022 -0.00006 -0.00006 0.00049 0.00054 0.00046 -0.00008 -0.00019 0.00020 -0.00035 -0.00037 0.00015 -0.00047 0.00004 -0.00003 -0.00005 0.00007 0.00005 0.00006 0.00009 0.00007 -0.00017 -0.00013 -0.00016 -0.00007 -0.00003 -0.00006 -0.00034 -0.00039 -0.00036 -0.00027 -0.00033 -0.00030 -0.00021 -0.00027 -0.00024 -0.00047 -0.00037 -0.00056 -0.00045 -0.00060 -0.00050 -0.00015 -0.00018 -0.00015 -0.00016 -0.00018 -0.00015 -0.00018 -0.00020 -0.00018 0.00043 0.00040 0.00030 -0.00011 -0.00013 -0.00023 -0.00007 -0.00004 -0.00006 -0.00002 0.00008 0.00003 0.00006 0.00001 0.00004 0.00015 0.00000 0.00011 -0.00002 -0.00003 -0.00012 -0.00014 0.00028 0.00030 0.00032 0.00039 0.00041 0.00043 -0.00004 0.00004 0.00001 0.00009 0.00002 -0.00006 0.00003 -0.00005 -0.00033 0.00000 0.00014 0.00077 -0.00018 0.00002 0.00000 -0.00007 -0.00004 0.00001 0.00002 -0.00007 0.00000 -0.00002 0.00006 -0.00011 0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00005 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00006 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00032 0.00043 0.00009 0.00014 0.00016 -0.00046 -0.00046 0.00026 -0.00002 0.00011 -0.00003 -0.00007 -0.00006 -0.00008 0.00000 0.00037 -0.00021 -0.00002 0.00007 -0.00002 -0.00002 0.00000 0.00002 -0.00005 -0.00006 0.00001 0.00015 -0.00005 -0.00002 -0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00003 0.00003 -0.00006 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00009 0.00008 -0.00003 0.00005 -0.00003 0.00005 -0.00012 0.00009 -0.00006 0.00009 -0.00005 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00005 0.00001 0.00005 -0.00005 -0.00011 0.00019 -0.00016 -0.00078 -0.00086 -0.00091 0.00033 0.00058 0.00070 0.00102 0.00094 0.00097 -0.00016 -0.00017 -0.00037 -0.00045 0.00010 0.00018 0.00012 0.00019 -0.00116 -0.00130 -0.00117 -0.00132 0.00008 0.00011 0.00003 -0.00029 -0.00027 -0.00035 -0.00022 -0.00019 -0.00027 -0.00038 -0.00032 -0.00024 -0.00026 -0.00021 -0.00012 -0.00021 -0.00015 -0.00007 -0.00019 -0.00018 -0.00032 -0.00031 -0.00025 -0.00024 -0.00020 -0.00020 -0.00017 -0.00021 -0.00022 -0.00018 -0.00017 -0.00017 -0.00013 0.00132 0.00120 0.00111 0.00124 0.00112 0.00103 -0.00027 -0.00016 -0.00012 -0.00001 0.00021 0.00022 0.00006 0.00007 0.00008 0.00015 -0.00003 0.00004 0.00000 0.00005 -0.00007 -0.00002 -0.00132 -0.00134 -0.00139 -0.00125 -0.00127 -0.00132 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00003 -0.00010 -0.00009 4.53309 2.61646 3.89251 3.36583 3.09785 2.78020 2.38130 2.55109 2.71984 2.55551 2.56352 2.75596 1.93557 2.92073 2.98336 2.89026 2.09111 2.91583 2.09223 2.09159 2.08374 2.09792 2.09086 2.08796 2.08706 2.85522 2.66344 2.66798 2.67701 2.07094 2.68081 2.86426 2.08264 2.08153 2.08567 2.66631 2.06977 2.66854 2.07163 2.06963 2.09363 2.08608 2.08585 1.65171 2.01310 1.75046 1.74916 1.91347 2.13421 1.85929 2.04465 2.15698 2.17060 2.21898 2.02355 2.04063 1.94885 1.95331 1.90976 1.89876 1.85911 1.89081 1.98155 1.87297 1.90578 1.91352 1.91304 1.87364 1.98236 1.81080 1.90258 1.90560 1.96015 1.89487 2.13868 2.16810 1.97601 1.93902 1.93343 1.93941 1.88030 1.89118 1.87819 2.09213 2.15910 2.03172 2.08662 2.07256 2.12391 2.09466 2.09484 2.09141 2.06499 2.10254 2.11382 1.92636 1.93374 1.93259 1.84569 1.91143 1.91205 2.06655 2.10239 2.11425 2.11638 2.07948 2.08706 2.09950 2.08921 2.09445 1.91361 1.94993 1.95360 1.87858 1.87191 1.89306 -0.74907 1.30409 -3.07563 1.00512 3.13059 -0.81009 -0.83583 -3.08601 0.98033 1.31768 -2.89870 -0.88226 0.22470 -2.88795 -3.02645 0.13900 0.13290 -3.03085 -3.01627 0.10317 -1.81785 1.33878 1.33138 -1.79517 -2.97907 -0.86177 1.16383 1.17073 -2.99516 -0.96956 -0.92528 1.19201 -3.06557 1.91932 -0.09207 -2.19476 -2.19946 2.07234 -0.03035 -0.16468 -2.17607 2.00443 0.37483 -2.79627 -1.78692 1.32516 2.48189 -0.68922 1.00373 3.09301 -1.10329 -1.09071 0.99857 3.08545 3.14001 -1.05390 1.03299 -1.18959 0.84882 2.97409 1.97510 -2.26968 -0.14440 3.13470 0.06577 -0.02239 -3.09132 3.12836 -0.01461 0.00215 -3.14082 0.03197 -3.04535 3.10104 0.02372 -0.02257 -3.13924 3.05432 -0.06235 1.49474 -2.70734 -0.58035 -1.58076 0.50034 2.62733 0.00765 3.14084 -3.13256 0.00063 0.00277 -3.13040 3.11933 -0.01384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000049 0.007333 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.415804e-07 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 4 5 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 13 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 3 42 3 4 6 11 12 43 12 14 14 15 31 10 11 12 23 13 24 25 26 27 28 29 30 18 16 19 17 32 20 22 33 34 35 21 36 21 37 38 39 40 41 2.399 1.3846 2.0598 1.7807 1.6394 1.4712 1.2601 1.35 1.4393 1.3523 1.3565 1.4584 1.0243 1.5456 1.5787 1.5295 1.1066 1.543 1.1072 1.1068 1.1027 1.1102 1.1064 1.1049 1.1044 1.5109 1.4094 1.4119 1.4166 1.0959 1.4186 1.5157 1.1021 1.1015 1.1037 1.411 1.0953 1.4121 1.0963 1.0952 1.1079 1.1039 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 A73 3 1 1 1 2 2 4 3 3 12 14 14 15 10 10 10 11 11 12 9 9 9 13 13 24 4 4 4 9 9 26 5 5 7 10 10 10 28 28 29 7 7 8 8 8 16 15 15 17 16 16 20 14 14 14 33 33 34 15 15 21 17 17 21 19 19 20 17 17 17 39 39 40 1 3 3 3 3 3 3 4 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 42 2 4 6 4 6 6 11 43 14 15 31 31 11 12 23 12 23 23 13 24 25 24 25 25 9 26 27 26 27 27 7 9 9 28 29 30 29 30 30 8 18 18 16 19 19 17 32 32 20 22 22 33 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 94.6346 115.3605 100.2692 100.2143 109.6254 122.2723 106.5554 117.1764 123.5709 124.3672 127.1319 115.9428 116.924 111.664 111.921 109.4217 108.7702 106.5316 108.3364 113.5307 107.3148 109.1945 109.6365 109.6079 107.3544 113.5843 103.7507 109.0009 109.1857 112.3095 108.5698 122.5353 124.2234 113.2188 111.0987 110.7787 111.1189 107.7322 108.358 107.6106 119.8687 123.7104 116.4077 119.5553 118.7482 121.6906 120.0151 120.0302 119.8244 118.3168 120.4638 121.1147 110.3691 110.8019 110.7243 105.7538 109.5121 109.5557 118.405 120.4558 121.1391 121.2586 119.1452 119.581 120.2914 119.7039 120.0029 109.6434 111.7242 111.9304 107.6341 107.2499 108.4673 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 42 42 42 1 2 6 1 2 4 3 3 3 14 14 12 12 15 15 31 31 14 14 31 31 11 11 11 12 12 12 23 23 23 10 10 10 12 12 12 23 23 23 10 10 11 11 23 23 9 9 9 24 24 24 25 25 25 7 7 7 8 8 8 8 8 19 19 8 8 16 16 15 15 32 32 16 16 22 22 16 16 16 20 20 20 15 15 36 36 17 17 37 1 1 1 3 3 3 3 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 3 3 3 4 4 4 6 6 6 11 11 11 12 12 14 14 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 2 4 6 11 11 11 43 43 43 9 26 27 5 9 8 18 7 18 7 18 16 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-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 0 0 339.2651609999998 AuxInfo=1/0/N:13,22,18,10,21,20,19,16,11,17,14,9,15,12,8,7,5,6,4,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.2,17.1,20.4,22.1/rA:43SS1P4OO1ON2NCCCC3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s3;;;;s9;s4s9;s5s7s9;s10;s7s8;s8;s15;s16;s14;s15;s17;s19s20;s17;s9;s10;s10;s11;s11;s13;s13;s13;s8;s16;s18;s18;s18;s19;s20;s21;s22;s22;s22;s1;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.452096 0.000000 2.103841 1.891974 0.000000 2.992484 2.936594 1.650542 0.000000 2.599092 5.657370 3.878719 3.789273 0.000000 2.961949 2.921189 1.645139 2.603134 4.177211 0.000000 3.392403 5.650696 3.824991 4.007241 2.335559 3.136650 0.000000 5.041407 7.188246 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0.16585 0.16031 0.16461 0.54599 0.67797 0.57724 0.42380 0.41359 0.39938 1.13232 0.85942 0.93266 0.92714 1.12429 1.14491 1.18346 0.33106 0.36874 0.39597 1.13245 0.85916 0.97076 0.85644 1.21439 1.10192 1.09443 0.34164 0.35972 0.25286 1.13229 0.85954 0.92309 0.97251 1.13687 1.09935 1.23144 0.43964 0.37500 0.49134 1.15954 0.83052 0.86000 0.72742 0.97990 0.99489 1.01460 0.05773 0.21642 0.32738 1.15916 0.83111 0.82368 0.75795 0.97739 1.01278 1.11865 0.14225 0.23769 0.41105 1.17428 0.81400 0.72662 0.58025 0.90226 0.86862 0.87501 0.11156 0.01255 0.03604 1.17429 0.81421 0.72402 0.63747 0.87983 0.88906 0.89123 0.14962 0.12284 0.13893 1.17440 0.81411 0.74344 0.65285 0.83205 0.78499 0.97466 0.08531 0.09836 0.24197 1.17452 0.81385 0.78889 0.35872 0.83798 0.80077 0.85726 0.14501 0.13518 0.05427 1.17421 0.81434 0.72586 0.67973 0.91463 0.89819 0.91091 0.19857 0.17917 0.20393 1.17451 0.81422 0.78242 0.28618 0.83589 0.88679 0.78373 -0.00782 0.07379 0.12948 1.17437 0.81404 0.76483 0.30788 0.83140 0.91220 0.83629 0.03229 -0.19606 0.01708 1.17432 0.81390 0.75083 0.56214 0.87781 0.91132 0.85426 0.21007 0.11577 0.22389 1.17441 0.81396 0.76295 0.36200 0.84484 0.92391 0.81740 -0.06264 -0.12959 0.02143 1.17411 0.81430 0.72006 0.72399 0.95248 0.89983 0.91300 0.23597 0.19221 0.19780 1.17432 0.81409 0.74854 0.54477 0.87013 0.93655 0.83752 0.14480 0.21683 0.18267 1.17436 0.81405 0.75203 0.54991 0.86722 0.92411 0.83972 0.19634 0.11271 0.19988 1.17439 0.81412 0.75760 0.49988 0.86103 0.92692 0.83239 0.14545 -0.01512 0.18919 1.17413 0.81428 0.72003 0.74910 0.95832 0.87262 0.93023 0.27166 0.13983 0.22531 0.50325 0.23411 0.51289 0.27498 0.51125 0.25906 0.50971 0.25923 0.50588 0.22206 0.51282 0.26421 0.51417 0.26436 0.51608 0.25859 0.49447 0.18758 0.51382 0.24020 0.50542 0.24380 0.49204 0.18964 0.50901 0.25375 0.51931 0.23498 0.51895 0.23596 0.51858 0.25112 0.50086 0.18748 0.51256 0.26789 0.50929 0.25451 0.49318 0.33764 0.43991 0.12996 1.9042 7.9168 -1.3609 8.2555 -146.4554 -161.0431 -149.9589 0.2245 3.5589 7.9620 6.0304 -8.5573 2.5269 0.2245 3.5589 7.9620 151.1725 332.8273 -192.6798 98.1135 53.7929 -126.4235 52.1314 58.4196 -89.8106 2.8249 -5239.6613 -4594.1813 -2025.2593 -411.0437 482.8579 -499.7352 816.3561 492.6239 574.5835 -1601.1642 -1226.7560 -1104.1372 170.5687 195.4198 -119.5250 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 0 0 0 339.2651609999998 AuxInfo=1/0/N:13,22,18,10,21,20,19,16,11,17,14,9,15,12,8,7,5,6,4,3,2;1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,17.1,18.1,21.1;1.1/rA:43S1S1POO1O1NNCCCC3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;;;;s9;s4s9;s5s7s9;s10;s7s8;s8;s15;s16;s14;s15;s17;s19s20;s17;s9;s10;s10;s11;s11;s13;s13;s13;s8;s16;s18;s18;s18;s19;s20;s21;s22;s22;s22;s1;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.772337 0.000000 2.398979 2.059754 0.000000 3.232519 3.142827 1.780715 0.000000 5.398252 7.287451 5.282286 4.702556 0.000000 3.136494 3.245960 1.639406 2.742675 4.529954 0.000000 3.822217 5.585952 3.610959 3.844535 2.368628 2.507041 0.000000 4.269708 6.475651 4.772762 5.647741 4.227552 3.600674 2.344382 0.000000 4.495956 5.244026 3.457493 2.552501 2.468877 3.049211 2.479273 4.807719 0.000000 5.922915 6.387639 4.808669 3.563926 2.878697 4.493035 3.811115 6.148054 1.545592 0.000000 3.503390 4.521366 2.780017 1.471209 3.395380 3.141494 3.131948 5.205292 1.578695 2.585085 0.000000 4.483610 6.065370 4.078191 3.644680 1.260131 3.288968 1.439298 3.693159 1.529516 2.548210 2.526980 0.000000 7.066815 7.283451 5.781091 4.803047 3.286764 5.105874 4.289356 6.476134 2.583394 1.542992 3.972698 3.149506 0.000000 4.128414 6.465874 4.535296 4.985898 2.891240 3.450273 1.352310 1.356542 3.759139 5.001791 4.253832 2.469364 5.399978 0.000000 4.350869 5.763884 4.384458 5.597591 5.143629 3.086231 2.914535 1.458431 5.116807 6.521764 5.510897 4.340591 6.777755 2.521068 0.000000 3.762035 5.030809 3.986900 5.496762 6.063572 3.094902 3.733588 2.478156 5.662746 7.164583 5.707645 5.133203 7.621678 3.486279 1.409403 0.000000 4.558965 4.772978 4.290109 5.967757 7.151959 3.499478 4.784801 3.778538 6.407188 7.870007 6.459367 6.118392 8.247248 4.753852 2.447584 1.416606 0.000000 4.972448 7.751255 5.754646 5.932013 2.785353 4.854283 2.525811 2.438519 4.482329 5.463728 4.928537 3.008964 5.864802 1.510949 3.843565 4.776675 6.120091 0.000000 5.525172 6.256634 5.037531 6.175912 5.505959 3.512721 3.454708 2.470025 5.416333 6.661044 6.119379 4.725127 6.609323 3.290842 1.411851 2.463823 2.859960 4.588086 0.000000 5.685158 5.353564 4.950161 6.512358 7.412192 3.868949 5.121742 4.253360 6.645850 7.984920 6.984700 6.391409 8.107129 5.190755 2.794966 2.434287 1.418616 6.603584 2.448460 0.000000 6.097431 6.063334 5.289414 6.609826 6.685619 3.878839 4.567504 3.755299 6.198016 7.423883 6.834525 5.781891 7.330394 4.602258 2.424741 2.823761 2.466911 5.963495 1.410956 1.412146 0.000000 4.655255 4.444161 4.524491 6.301772 8.248219 4.260200 5.898846 5.021790 7.266580 8.747800 7.033574 7.160447 9.285324 5.933411 3.837036 2.545843 1.515703 7.251164 4.372992 2.555792 3.856699 0.000000 4.579347 4.650407 3.044728 2.506493 3.256998 2.403711 2.585798 4.749070 1.106550 2.179611 2.170455 2.151457 2.777090 3.936883 4.743383 5.242991 5.783623 4.949466 4.857768 5.873145 5.445768 6.651933 0.000000 6.150563 6.112092 4.804700 3.344322 3.933258 4.780473 4.613106 6.948836 2.152494 1.107153 2.700363 3.475832 2.180546 5.872824 7.186306 7.676994 8.257135 6.430124 7.329972 8.383068 7.947639 8.995126 2.534200 0.000000 6.174133 7.122430 5.444080 4.105124 2.654728 5.223604 4.159894 6.440594 2.176870 1.106816 2.870985 2.753187 2.179927 5.179892 7.027635 7.696727 8.539328 5.341796 7.291492 8.757698 8.184019 9.415075 3.089295 1.783779 0.000000 4.296863 5.162178 3.665574 2.037527 3.841371 4.202513 4.107706 6.223756 2.202788 2.544983 1.102659 3.248544 4.075154 5.189297 6.600626 6.795847 7.538205 5.669859 7.193356 8.063318 7.908533 8.048911 2.925054 2.387885 2.579550 0.000000 2.804448 4.797996 2.915785 2.111990 3.276621 3.275761 2.883770 4.673230 2.248421 3.383792 1.110176 2.527878 4.720700 3.732427 5.162421 5.307199 6.229332 4.263936 5.987551 6.926791 6.823861 6.784498 2.907763 3.692263 3.433299 1.796673 0.000000 7.129775 6.861298 5.548674 4.773067 3.961179 4.771673 4.396716 6.479030 2.836860 2.198668 4.246666 3.538786 1.106436 5.572342 6.543787 7.348176 7.801634 6.276441 6.209911 7.520446 6.750092 8.832445 2.576993 2.551428 3.107058 4.500084 5.077291 0.000000 8.029485 8.134615 6.727075 5.593939 4.099109 6.158209 5.360231 7.545846 3.537298 2.193461 4.767603 4.147976 1.104906 6.435460 7.877364 8.725292 9.334884 6.779386 7.677403 9.165845 8.373265 10.353170 3.787462 2.512103 2.531567 4.652512 5.554522 1.785971 0.000000 7.181009 7.805477 6.143417 5.353641 2.719849 5.258561 3.963633 5.978830 2.880362 2.197406 4.373051 2.867982 1.104430 4.880758 6.421103 7.418219 8.150109 5.190698 6.219823 7.988732 7.081841 9.307167 3.159137 3.105466 2.528873 4.607676 4.910829 1.792680 1.782966 0.000000 4.797902 7.299467 5.638180 6.527914 4.835926 4.570612 3.241566 1.024260 5.706634 7.009156 6.034788 4.491749 7.337079 2.026082 2.128132 2.942717 4.256661 2.516692 3.103700 4.800605 4.348537 5.424196 5.731117 7.846856 7.202776 7.014217 5.387830 7.402728 8.382185 6.762422 0.000000 3.041444 4.977981 3.889139 5.360559 6.124580 3.382463 3.903739 2.697256 5.774429 7.311906 5.552062 5.239316 7.961056 3.570480 2.175641 1.095907 2.179909 4.686224 3.450761 3.431808 3.918815 2.753302 5.515799 7.798803 7.733442 6.592704 4.983339 7.803655 9.053255 7.783986 2.997425 0.000000 5.911428 8.426185 6.412762 6.432225 2.506122 5.386750 2.909884 3.125366 4.593977 5.323150 5.321883 3.066192 5.478022 2.157971 4.434827 5.544859 6.815258 1.102110 4.889146 7.110141 6.283090 8.048708 5.083584 6.373166 5.155252 5.982544 4.821583 5.948759 6.314342 4.653416 3.242551 5.604194 0.000000 4.681596 7.685002 5.655514 5.593375 2.574665 5.036894 2.798062 3.228864 4.272961 5.180145 4.469373 2.921375 5.814895 2.162931 4.575431 5.314844 6.670450 1.101463 5.437734 7.282376 6.761771 7.660479 4.939910 6.093075 4.889178 5.070359 3.692228 6.360586 6.665845 5.245352 3.354213 5.048369 1.756998 0.000000 5.355711 8.342070 6.419725 6.783634 3.878359 5.532876 3.413784 2.516767 5.530656 6.561268 5.871099 4.083815 6.949240 2.163647 3.968961 4.825896 6.205851 1.103697 4.802451 6.758386 6.173250 7.304960 5.940096 7.514039 6.430846 6.633294 5.113147 7.326227 7.865300 6.245811 2.134400 4.661622 1.801488 1.801444 0.000000 6.199544 7.045236 5.679032 6.577696 5.147579 4.076268 3.457428 2.689400 5.386842 6.464140 6.320364 4.552075 6.207917 3.247836 2.181875 3.453163 3.955139 4.354974 1.095277 3.447583 2.188315 5.467676 4.901503 7.233600 7.050781 7.341864 6.233183 5.850373 7.231829 5.678804 3.263401 4.349498 4.412553 5.292829 4.621288 0.000000 6.463663 5.568360 5.542821 7.130987 8.381431 4.611950 6.113185 5.349542 7.437468 8.725252 7.752865 7.322586 8.804772 6.264597 3.891126 3.427535 2.174648 7.691080 3.437725 1.096266 2.173567 2.757712 6.579899 9.033317 9.563130 8.803168 7.776708 8.122999 9.829931 8.760404 5.882730 4.338708 8.178581 8.357066 7.854127 4.350254 0.000000 7.099978 6.742772 6.079119 7.295664 7.221782 4.633465 5.281175 4.639447 6.724942 7.806721 7.518484 6.366772 7.511205 5.388076 3.420818 3.918939 3.455184 6.699195 2.172946 2.177234 1.095202 4.730488 5.901705 8.316207 8.623105 8.557640 7.618310 6.830211 8.494754 7.255605 5.217698 5.013946 6.873890 7.541529 6.944687 2.520074 2.501010 0.000000 4.239183 3.405062 3.803504 5.574002 8.116920 3.851881 5.832767 5.390195 6.843002 8.287170 6.478677 6.958268 8.916229 6.092671 4.269409 3.030267 2.157275 7.451302 4.813160 3.075175 4.316065 1.107909 6.202036 8.412189 8.986349 7.435896 6.326700 8.447561 9.949939 9.063826 5.928634 3.126660 8.248654 7.741377 7.641909 5.878995 3.204289 5.151402 0.000000 5.741294 5.106010 5.451502 7.226973 9.206107 5.146285 6.843794 5.892181 8.186963 9.632369 8.021908 8.111037 10.079320 6.873096 4.612090 3.434527 2.180503 8.205341 4.909873 2.721074 4.121908 1.103906 7.493071 9.853078 10.354040 9.033149 7.833993 9.543998 11.136120 10.108873 6.254285 3.768529 8.958545 8.677368 8.225752 5.990064 2.503031 4.820598 1.785236 0.000000 4.469783 4.924379 4.892978 6.633694 8.476104 4.789923 6.173657 5.092365 7.667141 9.189979 7.289622 7.456424 9.836775 6.042144 4.122287 2.729195 2.182974 7.220581 4.915747 3.430970 4.625026 1.103788 7.185707 9.470384 9.756551 8.281662 6.884709 9.485684 10.914157 9.817500 5.330625 2.538443 8.111946 7.567346 7.152330 5.992319 3.746218 5.572002 1.780754 1.791338 0.000000 1.384572 3.622051 2.865120 3.420314 6.417128 4.098770 5.065825 5.652975 5.257449 6.540687 3.970717 5.521753 7.822221 5.473886 5.666323 4.934813 5.514748 6.234177 6.798658 6.670643 7.235320 5.283590 5.363191 6.562387 6.758024 4.506575 3.397232 7.893064 8.701772 8.081678 6.154556 4.179130 7.160187 5.810053 6.622923 7.511620 7.317498 8.215677 4.675207 6.299891 5.036452 0.000000 3.344043 4.512261 2.637776 3.226440 3.348303 1.350012 1.165065 2.658017 2.533031 4.012715 2.974964 2.184683 4.551173 2.193925 2.636533 3.154843 3.983950 3.568596 3.149842 4.329152 3.979917 5.007030 2.221561 4.593176 4.583711 4.056840 2.903434 4.421979 5.644766 4.458109 3.654133 3.414874 4.042155 3.816649 4.326822 3.445804 5.248102 4.737894 4.826805 5.935612 5.396645 4.533469 0.000000 0.2565852 0.1929549 0.1448851 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= 281 281 281 281 281 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 84777 LenC2= 15074 LenP2D= 45017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.57D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 278 278 278 278 278 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2016.63659649459 -2016.53270841996 0.103888074633 -2016.98963471542 -0.456926295465 -2017.01143109987 -0.021796384444 -2017.20138136417 -0.189950264301 -2017.21218917765 -0.010807813479 -2017.21425196067 -0.002062783018 -2017.21526595842 -0.001013997750 -2017.21533269910 -0.000066740680 -2017.21533527057 -0.000002571471 -2017.21517825297 0.000157017594 -2017.21517902409 -0.000000771119 -2017.21517886010 0.000000163996 -2017.21517935903 -0.000000498932 -2017.21517937644 -0.000000017406 -2017.21517937844 -0.000000002003 -2017.21517937863 -0.000000000191 -2017.21517937867 -0.000000000036 -2017.21517937859 0.000000000076 -2017.21517938 19 2.011329884376e+03 -9.636730634550e+03 3.168041967014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.49169893e-01 3.11470235e+00 -5.35418898e-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 41 42 43 16 16 15 8 8 8 7 7 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 1 1 1 1 1 -0.013381273 0.033334834 0.048122550 0.015213898 -0.080576058 0.029606699 0.003311319 0.006745764 -0.008008453 -0.018380178 -0.008532376 -0.019745504 -0.050451316 0.025914161 0.041960930 0.032913114 0.031692928 -0.027765408 0.009035710 -0.009055990 -0.005699017 -0.005312425 -0.012081598 -0.002964775 0.000528335 -0.005795250 -0.005282689 -0.009349681 -0.000415969 -0.001979861 -0.022390723 -0.001942465 -0.017063819 0.046178505 -0.003475983 -0.050013093 0.000846896 0.005085313 -0.004531254 0.012573555 0.003069409 -0.001546231 -0.008543673 0.016393215 0.007613793 -0.004862229 -0.003204613 0.003184023 -0.001076438 -0.004190047 -0.000573250 -0.021397170 0.004292720 0.013752118 -0.000800282 0.000804136 0.001674595 0.002206653 -0.002413563 -0.002323040 0.009189464 0.006688819 -0.007099107 -0.007252403 -0.017944799 0.004464751 -0.008412571 0.004339028 0.007347179 0.001811727 -0.000564733 0.000901654 0.001179950 -0.000939603 0.000442144 0.000446966 0.009384136 0.002792985 0.002343271 0.002238347 -0.000499913 0.003391246 -0.002984473 -0.002378694 -0.003973989 0.002951133 -0.003178253 0.002134393 0.003974875 0.003981796 -0.003341310 0.000417679 0.001782825 0.008784819 0.004342248 0.001905382 0.000233571 0.003663892 -0.004448809 0.007459184 0.000888385 -0.006256451 0.007890783 0.001109086 -0.000366025 -0.001470708 0.007269251 -0.000414463 0.003147757 -0.003645988 -0.002425688 0.002299781 0.001778998 -0.002372802 0.002218159 0.003258769 0.000046453 0.003878407 -0.000583771 -0.004344944 0.004101473 -0.001531843 0.003040430 0.003456596 -0.008823436 0.005007122 -0.006379161 -0.010934569 0.003654115 0.080576058 0.014994524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2017.29377121788 -2017.29378630706 -0.000015089175 -2017.29378470719 0.000001599871 -2017.29378654817 -0.000001840977 -2017.29378655067 -0.000000002502 -2017.29378655982 -0.000000009151 -2017.29378656006 -0.000000000239 -2017.29378656019 -0.000000000133 -2017.29378656017 0.000000000022 -2017.29378656 9 2.009732402404e+03 -9.584236435104e+03 3.143051151667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 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 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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 H 1S 2S 24 H 1S 2S 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 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|24 H 1S|2S|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74106 1.22735 0.97755 1.00979 1.06195 0.91095 1.80744 1.79599 1.79178 0.21087 0.21166 0.21323 0.79762 0.66386 0.59206 1.00888 0.67419 0.61146 0.74113 1.22723 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0.28048 0.51378 0.24289 0.51516 0.24797 0.51516 0.25535 0.50054 0.22424 0.51014 0.27391 0.50988 0.26904 0.48665 0.38147 0.41033 0.16864 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 41 42 43 S S P O O O N N 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 H H H H H -0.307690 -0.260334 0.675008 -0.427446 -0.206994 -0.679309 -0.383412 -0.468929 -0.173457 -0.430723 -0.361671 0.176998 -0.702776 0.365597 0.398268 -0.497782 0.497217 -0.721263 -0.364631 -0.389460 -0.190115 -0.806291 0.305705 0.222908 0.221846 0.255511 0.230874 0.212756 0.219347 0.234130 0.327564 0.270916 0.291296 0.282267 0.209234 0.243332 0.236870 0.229485 0.275214 0.215946 0.221081 0.131885 0.421028 0.00000 1.15326860e+00 3.21824818e+00 8.88428629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9313 8.1800 2.2582 8.9780 -146.0893 -164.9169 -145.3655 2.1752 -0.2407 3.1122 6.0346 -12.7930 6.7584 2.1752 -0.2407 3.1122 56.0749 244.0917 -77.6744 71.8628 13.4492 -42.9202 26.4475 62.7849 14.0163 12.9238 -5320.9207 -4367.0694 -1701.8701 244.0548 -201.2080 330.2428 184.3462 -205.7262 147.0436 -1660.1559 -1096.1426 -879.9399 51.7097 -60.9999 134.7868 0 -2017.2937866 5.497E-9 2.503E-5 4.4865764,-9.5112893,5.0247128,1.6172042,-0.1789893,2.3138251 C01 [X(C14H21N2O3P1S2)] 1.1532686 3.2182482 0.8884286 @ 0.000016824 -0.000025348 -0.000019188 0.000017722 -0.000062082 0.000013362 0.000087114 0.000090330 0.000043276 -0.000090593 0.000001401 -0.000055136 0.000018093 -0.000005318 -0.000014255 -0.000069910 -0.000061774 0.000022113 -0.000064121 0.000052178 -0.000038106 -0.000032292 -0.000002771 -0.000072861 0.000000513 0.000048938 0.000008639 0.000015826 0.000013187 -0.000007226 0.000012203 -0.000003792 0.000004172 0.000007184 0.000008717 0.000062087 -0.000005478 0.000009410 -0.000001489 0.000015224 0.000029711 0.000018069 0.000033292 -0.000016740 0.000058816 -0.000000364 -0.000013523 0.000007335 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0.000001505 339.2651609999998 AuxInfo=1/0/N:13,22,18,10,21,20,19,16,11,17,14,9,15,12,8,7,5,6,4,3,2;1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,17.1,18.1,21.1;1.1/rA:43S1S1POO1O1NNCCCC3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;;;;s9;s4s9;s5s7s9;s10;s7s8;s8;s15;s16;s14;s15;s17;s19s20;s17;s9;s10;s10;s11;s11;s13;s13;s13;s8;s16;s18;s18;s18;s19;s20;s21;s22;s22;s22;s1;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000186186 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H21N2O3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.2651609999998 0 1 AuxInfo=1/0/N:13,22,18,10,21,20,19,16,11,17,14,9,15,12,8,7,5,6,4,3,2;1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,17.1,18.1,21.1;1.1/rA:43S1S1POO1O1NNCCCC3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;;;;s9;s4s9;s5s7s9;s10;s7s8;s8;s15;s16;s14;s15;s17;s19s20;s17;s9;s10;s10;s11;s11;s13;s13;s13;s8;s16;s18;s18;s18;s19;s20;s21;s22;s22;s22;s1;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3420.inp" -scrdir="/scratch/" chk=000186186-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 000186186 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 32 32 31 16 16 16 14 14 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 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 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 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 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| 0.000289 0.000080 0.096870 0.025392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.136816e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2414.1590238378 286 648 286 95 95 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 43 43 43 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 0 0 0 339.2651609999998 AuxInfo=1/0/N:13,22,18,10,21,20,19,16,11,17,14,9,15,12,8,7,5,6,4,3,2;1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,17.1,18.1,21.1;1.1/rA:43S1S1POO1O1NNCCCC3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;;;;s9;s4s9;s5s7s9;s10;s7s8;s8;s15;s16;s14;s15;s17;s19s20;s17;s9;s10;s10;s11;s11;s13;s13;s13;s8;s16;s18;s18;s18;s19;s20;s21;s22;s22;s22;s1;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.772337 0.000000 2.398979 2.059755 0.000000 3.232519 3.142827 1.780714 0.000000 5.398253 7.287451 5.282286 4.702557 0.000000 3.136495 3.245960 1.639406 2.742675 4.529955 0.000000 3.822218 5.585952 3.610959 3.844535 2.368628 2.507041 0.000000 4.269709 6.475652 4.772762 5.647741 4.227552 3.600675 2.344382 0.000000 4.495957 5.244026 3.457492 2.552501 2.468878 3.049210 2.479273 4.807719 0.000000 5.922915 6.387639 4.808669 3.563926 2.878697 4.493035 3.811115 6.148054 1.545592 0.000000 3.503390 4.521366 2.780017 1.471209 3.395381 3.141495 3.131948 5.205293 1.578696 2.585084 0.000000 4.483610 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2.470024 5.416332 6.661044 6.119379 4.725126 6.609322 3.290841 1.411850 2.463823 2.859961 4.588085 0.000000 5.685157 5.353564 4.950161 6.512358 7.412192 3.868949 5.121742 4.253360 6.645849 7.984919 6.984699 6.391408 8.107128 5.190754 2.794966 2.434287 1.418616 6.603584 2.448460 0.000000 6.097431 6.063334 5.289413 6.609826 6.685619 3.878839 4.567504 3.755300 6.198016 7.423883 6.834525 5.781891 7.330393 4.602258 2.424742 2.823762 2.466912 5.963496 1.410957 1.412146 0.000000 4.655254 4.444161 4.524491 6.301771 8.248220 4.260200 5.898846 5.021791 7.266580 8.747799 7.033574 7.160447 9.285324 5.933411 3.837037 2.545843 1.515703 7.251164 4.372992 2.555792 3.856699 0.000000 4.579348 4.650407 3.044728 2.506493 3.256998 2.403711 2.585798 4.749070 1.106549 2.179610 2.170455 2.151457 2.777090 3.936882 4.743383 5.242992 5.783624 4.949466 4.857768 5.873146 5.445768 6.651933 0.000000 6.150564 6.112092 4.804700 3.344323 3.933258 4.780474 4.613106 6.948837 2.152494 1.107153 2.700363 3.475832 2.180547 5.872824 7.186307 7.676995 8.257136 6.430124 7.329972 8.383067 7.947639 8.995126 2.534200 0.000000 6.174134 7.122431 5.444080 4.105124 2.654728 5.223605 4.159893 6.440594 2.176871 1.106817 2.870985 2.753188 2.179927 5.179891 7.027636 7.696727 8.539329 5.341796 7.291492 8.757698 8.184019 9.415075 3.089295 1.783780 0.000000 4.296864 5.162179 3.665575 2.037528 3.841371 4.202514 4.107706 6.223757 2.202788 2.544983 1.102659 3.248544 4.075154 5.189297 6.600626 6.795848 7.538206 5.669859 7.193356 8.063318 7.908533 8.048911 2.925054 2.387885 2.579550 0.000000 2.804449 4.797996 2.915784 2.111989 3.276621 3.275761 2.883770 4.673230 2.248421 3.383792 1.110176 2.527878 4.720699 3.732427 5.162421 5.307199 6.229332 4.263935 5.987551 6.926791 6.823861 6.784497 2.907762 3.692263 3.433299 1.796673 0.000000 7.129776 6.861298 5.548674 4.773068 3.961179 4.771673 4.396716 6.479030 2.836860 2.198669 4.246666 3.538786 1.106436 5.572342 6.543787 7.348177 7.801634 6.276441 6.209911 7.520446 6.750092 8.832445 2.576993 2.551429 3.107059 4.500084 5.077292 0.000000 8.029486 8.134616 6.727075 5.593939 4.099109 6.158209 5.360231 7.545846 3.537298 2.193461 4.767603 4.147976 1.104906 6.435460 7.877364 8.725293 9.334885 6.779386 7.677402 9.165845 8.373265 10.353170 3.787462 2.512103 2.531568 4.652512 5.554522 1.785971 0.000000 7.181010 7.805477 6.143417 5.353641 2.719849 5.258561 3.963633 5.978830 2.880362 2.197407 4.373051 2.867981 1.104429 4.880757 6.421103 7.418219 8.150109 5.190698 6.219822 7.988731 7.081841 9.307166 3.159136 3.105466 2.528873 4.607676 4.910828 1.792680 1.782967 0.000000 4.797903 7.299468 5.638180 6.527914 4.835926 4.570613 3.241566 1.024260 5.706634 7.009156 6.034789 4.491749 7.337079 2.026083 2.128132 2.942718 4.256661 2.516692 3.103700 4.800605 4.348537 5.424196 5.731117 7.846856 7.202776 7.014217 5.387830 7.402728 8.382185 6.762421 0.000000 3.041444 4.977982 3.889139 5.360559 6.124580 3.382463 3.903739 2.697257 5.774429 7.311906 5.552063 5.239316 7.961056 3.570480 2.175640 1.095906 2.179908 4.686224 3.450760 3.431807 3.918815 2.753302 5.515800 7.798804 7.733443 6.592705 4.983339 7.803655 9.053255 7.783986 2.997425 0.000000 5.911428 8.426186 6.412762 6.432225 2.506122 5.386750 2.909884 3.125366 4.593978 5.323150 5.321884 3.066192 5.478021 2.157972 4.434828 5.544859 6.815259 1.102111 4.889146 7.110140 6.283090 8.048708 5.083584 6.373166 5.155251 5.982544 4.821583 5.948760 6.314342 4.653415 3.242552 5.604195 0.000000 4.681597 7.685003 5.655514 5.593375 2.574665 5.036894 2.798062 3.228864 4.272962 5.180145 4.469374 2.921375 5.814895 2.162932 4.575432 5.314844 6.670451 1.101463 5.437734 7.282376 6.761771 7.660479 4.939910 6.093075 4.889177 5.070359 3.692228 6.360586 6.665845 5.245351 3.354213 5.048369 1.756998 0.000000 5.355712 8.342070 6.419725 6.783634 3.878359 5.532876 3.413784 2.516767 5.530656 6.561268 5.871100 4.083815 6.949240 2.163648 3.968961 4.825896 6.205852 1.103697 4.802451 6.758386 6.173251 7.304961 5.940096 7.514040 6.430846 6.633295 5.113147 7.326227 7.865300 6.245811 2.134400 4.661622 1.801489 1.801444 0.000000 6.199544 7.045236 5.679031 6.577696 5.147579 4.076268 3.457428 2.689399 5.386842 6.464140 6.320364 4.552075 6.207917 3.247836 2.181874 3.453163 3.955140 4.354974 1.095276 3.447583 2.188315 5.467676 4.901503 7.233600 7.050781 7.341865 6.233183 5.850374 7.231830 5.678804 3.263401 4.349497 4.412553 5.292829 4.621288 0.000000 6.463662 5.568360 5.542821 7.130987 8.381431 4.611949 6.113184 5.349542 7.437468 8.725252 7.752865 7.322586 8.804771 6.264597 3.891126 3.427535 2.174647 7.691079 3.437725 1.096266 2.173567 2.757712 6.579900 9.033317 9.563130 8.803168 7.776707 8.122999 9.829931 8.760404 5.882729 4.338707 8.178581 8.357066 7.854127 4.350253 0.000000 7.099978 6.742772 6.079119 7.295664 7.221782 4.633465 5.281175 4.639446 6.724941 7.806720 7.518484 6.366772 7.511204 5.388075 3.420818 3.918939 3.455184 6.699195 2.172947 2.177234 1.095202 4.730489 5.901706 8.316207 8.623105 8.557640 7.618309 6.830210 8.494753 7.255605 5.217698 5.013946 6.873889 7.541528 6.944687 2.520073 2.501011 0.000000 4.239182 3.405062 3.803504 5.574001 8.116919 3.851880 5.832766 5.390195 6.843001 8.287169 6.478677 6.958267 8.916228 6.092670 4.269408 3.030266 2.157274 7.451301 4.813160 3.075174 4.316065 1.107908 6.202036 8.412189 8.986349 7.435897 6.326700 8.447561 9.949938 9.063825 5.928634 3.126660 8.248654 7.741377 7.641909 5.878994 3.204288 5.151402 0.000000 5.741294 5.106010 5.451502 7.226973 9.206107 5.146285 6.843794 5.892181 8.186962 9.632368 8.021908 8.111037 10.079319 6.873095 4.612090 3.434527 2.180502 8.205341 4.909873 2.721074 4.121908 1.103906 7.493071 9.853078 10.354040 9.033149 7.833993 9.543998 11.136120 10.108873 6.254285 3.768528 8.958545 8.677368 8.225753 5.990063 2.503030 4.820598 1.785236 0.000000 4.469783 4.924380 4.892979 6.633695 8.476104 4.789923 6.173657 5.092365 7.667141 9.189978 7.289623 7.456425 9.836775 6.042144 4.122287 2.729194 2.182974 7.220581 4.915747 3.430970 4.625026 1.103788 7.185707 9.470385 9.756552 8.281663 6.884709 9.485685 10.914158 9.817499 5.330625 2.538442 8.111946 7.567347 7.152330 5.992318 3.746218 5.572002 1.780754 1.791338 0.000000 1.384572 3.622051 2.865120 3.420313 6.417129 4.098771 5.065826 5.652976 5.257450 6.540687 3.970717 5.521753 7.822221 5.473886 5.666324 4.934813 5.514749 6.234177 6.798658 6.670642 7.235320 5.283590 5.363191 6.562388 6.758024 4.506576 3.397232 7.893065 8.701772 8.081678 6.154556 4.179131 7.160188 5.810054 6.622923 7.511621 7.317498 8.215678 4.675207 6.299890 5.036453 0.000000 3.344044 4.512261 2.637776 3.226440 3.348303 1.350013 1.165065 2.658018 2.533031 4.012715 2.974965 2.184683 4.551172 2.193925 2.636534 3.154844 3.983951 3.568596 3.149842 4.329152 3.979917 5.007030 2.221561 4.593176 4.583711 4.056840 2.903434 4.421979 5.644765 4.458108 3.654134 3.414875 4.042155 3.816649 4.326822 3.445804 5.248102 4.737894 4.826805 5.935612 5.396645 4.533470 0.000000 C14H21N2O3PS2 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 0 0 0 339.2651609999998 AuxInfo=1/0/N:13,22,18,10,21,20,19,16,11,17,14,9,15,12,8,7,5,6,4,3,2;1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,17.1,18.1,21.1;1.1/rA:43S1S1POO1O1NNCCCC3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;;;;s9;s4s9;s5s7s9;s10;s7s8;s8;s15;s16;s14;s15;s17;s19s20;s17;s9;s10;s10;s11;s11;s13;s13;s13;s8;s16;s18;s18;s18;s19;s20;s21;s22;s22;s22;s1;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2565852 0.1929549 0.1448850 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= 17391 NPrTT= 84777 LenC2= 15074 LenP2D= 45017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.57D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 278 278 278 278 278 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2016.68738983426 -2015.80131912164 0.886070712620 -2016.77696143827 -0.975642316625 -2017.14846587703 -0.371504438759 -2017.22941536663 -0.080949489601 -2017.28793508198 -0.058519715356 -2017.29260313789 -0.004668055903 -2017.29346055648 -0.000857418595 -2017.29377271949 -0.000312163005 -2017.29378264619 -0.000009926704 -2017.29374236621 0.000040279979 -2017.29373083445 0.000011531761 -2017.29374634587 -0.000015511419 -2017.29374601938 0.000000326495 -2017.29374648671 -0.000000467337 -2017.29374650403 -0.000000017319 -2017.29374650479 -0.000000000757 -2017.29374650502 -0.000000000236 -2017.29374650491 0.000000000116 -2017.29374650 19 2.009732552685e+03 -9.584236509996e+03 3.143051186968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652464 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= 770000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.97D+02 9.84D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.90D+02 2.21D+00. 129 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 8.89D-01 1.69D-01. 129 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 6.00D-04 3.53D-03. 90 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.02D-07 3.62D-05. 9 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 8.04D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.32D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 618 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.281 -34.085 238.129 11.102 -10.355 211.182 483.849 -101.894 473.851 44.502 -59.055 462.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7590.100S Mon Oct 9 23:58:06 2017 -88.07135 -88.03777 -76.46744 -18.77797 -18.77678 -18.73725 -14.09638 -14.05664 -10.05826 -10.03622 -9.96946 -9.95779 -9.94419 -9.92756 -9.92627 -9.92370 -9.92091 -9.91937 -9.91509 -9.89921 -9.88858 -9.88240 -7.67289 -7.63848 -6.43751 -5.69526 -5.69189 -5.68250 -5.66529 -5.65112 -5.65048 -4.65412 -4.65362 -4.65311 -0.99145 -0.95035 -0.93212 -0.87929 -0.86301 -0.79434 -0.74876 -0.72978 -0.70793 -0.68531 -0.67394 -0.66433 -0.64095 -0.62926 -0.62800 -0.59124 -0.57732 -0.55761 -0.54668 -0.53117 -0.51048 -0.49724 -0.48883 -0.46337 -0.45748 -0.44901 -0.43641 -0.42764 -0.41423 -0.41089 -0.40562 -0.40023 -0.39391 -0.39071 -0.37839 -0.37640 -0.37317 -0.36824 -0.35806 -0.35028 -0.34428 -0.34100 -0.33328 -0.32581 -0.32300 -0.31714 -0.31341 -0.30748 -0.30170 -0.29766 -0.28216 -0.27282 -0.24558 -0.24336 -0.23934 -0.23122 -0.22679 -0.22461 -0.21183 -0.18729 -0.18600 -0.11567 -0.08419 -0.05824 -0.04971 -0.04116 -0.01021 0.01054 0.01350 0.01872 0.06301 0.06695 0.07098 0.07956 0.08407 0.09734 0.09889 0.10618 0.10709 0.11769 0.12099 0.12238 0.12729 0.13378 0.13901 0.14644 0.14845 0.15021 0.15526 0.15712 0.16377 0.16975 0.17329 0.17819 0.18643 0.19158 0.20029 0.20438 0.20856 0.21182 0.22301 0.22435 0.23388 0.23895 0.24556 0.25672 0.25854 0.26377 0.26996 0.28294 0.28840 0.29113 0.29832 0.30133 0.30255 0.30828 0.32444 0.33368 0.33482 0.34617 0.34864 0.35356 0.36051 0.36177 0.37724 0.38269 0.38318 0.38923 0.39314 0.39474 0.40055 0.40773 0.41383 0.42404 0.42642 0.43314 0.44173 0.45297 0.46246 0.47160 0.47451 0.48364 0.49273 0.49865 0.50451 0.51319 0.51764 0.52653 0.53607 0.54035 0.58114 0.59035 0.59117 0.60403 0.61305 0.62008 0.62225 0.62421 0.63544 0.64461 0.65344 0.66681 0.67424 0.70521 0.70942 0.71953 0.74050 0.74827 0.75688 0.76805 0.78341 0.80883 0.82005 0.82488 0.84029 0.87132 0.88331 0.88760 0.89850 0.90603 0.92130 0.92661 0.94428 0.95606 0.96996 0.98462 0.98942 0.99840 1.00700 1.02597 1.03952 1.05083 1.06692 1.07407 1.08964 1.09361 1.10334 1.10865 1.11273 1.11738 1.13688 1.14668 1.16568 1.17467 1.21861 1.24070 1.26135 1.26318 1.30579 1.32807 1.37646 1.39452 1.43007 1.46492 1.47692 1.59474 1.67554 1.70926 4.62816 4.66156 4.69083 5.12228 5.15654 5.16690 5.17117 5.22001 5.25415 6.22700 7.29718 7.33041 22.30148 22.36812 22.40734 22.52519 22.54406 22.54850 22.58104 22.58417 22.62367 22.64716 22.65046 22.67637 22.67855 22.77110 31.46004 31.50365 41.46504 41.52518 41.55059 166.57192 191.48253 191.54666 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 41 42 43 S S P O O O N N 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 H H H H H -0.307650 -0.260156 0.674799 -0.427451 -0.207045 -0.679288 -0.383628 -0.469062 -0.173675 -0.430511 -0.361676 0.177244 -0.702831 0.365933 0.398211 -0.497896 0.497274 -0.721289 -0.364628 -0.389377 -0.190149 -0.806201 0.305756 0.222884 0.221804 0.255510 0.230861 0.212768 0.219358 0.234118 0.327570 0.270875 0.291264 0.282245 0.209209 0.243386 0.236857 0.229509 0.275179 0.215923 0.221045 0.131814 0.421120 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 S S P O O O N N C C C C C C C C C C C C C C -0.175836 -0.260156 0.674799 -0.427451 -0.207045 -0.679288 0.037492 -0.141492 0.132081 0.014176 0.124694 0.177244 -0.036586 0.365933 0.398211 -0.227021 0.497274 0.061429 -0.121242 -0.152520 0.039360 -0.094055 0.00000 9.26265584e-02 -3.38798244e+00 9.94731164e-01 2.69281038e+02 -3.40852059e+01 2.38129138e+02 1.11023294e+01 -1.03552129e+01 2.11182274e+02 -13.2097 -5.4398 -0.0026 -0.0021 -0.0020 8.8588 12.3042 23.6344 35.4528 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9753 23.5913 35.4254 42.4670 50.5961 67.8500 89.8963 100.1193 106.4787 113.8015 126.1235 130.7418 150.2353 166.1901 175.0339 185.1773 198.9528 207.9991 222.1064 227.5275 234.9731 249.6679 256.6534 276.8117 291.5308 304.1778 340.6752 347.1326 408.2528 413.6595 420.7168 429.4748 438.0175 444.6526 469.6185 514.2444 533.7086 541.4752 595.4869 611.3860 635.3207 642.2070 668.9571 676.7445 691.8422 709.2074 751.0280 777.3602 794.7140 833.5529 860.5347 879.7507 891.7550 909.2142 933.2383 938.5172 956.1420 978.1414 982.9933 989.2422 1000.6277 1005.7042 1030.1261 1048.8224 1052.7981 1064.6255 1095.5483 1096.9742 1117.9606 1159.1285 1169.6135 1180.8213 1231.5763 1240.2465 1251.3526 1265.7138 1279.1385 1306.2386 1324.0342 1335.6943 1349.1558 1358.4928 1384.8220 1391.7446 1402.5672 1404.0909 1427.0496 1432.1901 1453.4849 1458.8008 1459.4316 1471.5014 1474.3126 1477.0109 1484.2744 1487.2181 1504.9789 1520.7756 1546.0869 1599.0155 1617.7744 1625.0891 1717.3516 2457.2010 2960.4425 2974.7490 2980.9661 2990.8479 3007.0757 3015.8059 3046.4427 3060.3987 3069.9273 3076.5965 3086.1825 3090.8706 3107.1191 3114.3596 3130.4427 3141.7999 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