Gaussian 09 GINC-KIMIK2028 CBGUSER 000183398 EM64L-G09RevD.01 15-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 294.2663999999998 0 1 AuxInfo=1/0/N:19,20,21,22,16,14,17,18,15,9,10,7,11,12,8,6,13,4,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:41SO1NNNC3C3C3CCC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s6;s4;s5s9;s3;s1s11;s2s4s7;s7;s8;s14s15;s11;s12;s5;s5;s17;s18s21;s9;s9;s10;s10;s3;s4;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32625.inp" -scrdir="/scratch/" chk=000183398.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 000183398 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 32 16 14 14 14 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 1 1 1 31.9720718 15.9949146 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 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 2 2 2 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 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 (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 5 6 6 7 7 8 9 9 9 10 10 11 11 12 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 8 12 13 6 11 27 9 13 28 10 19 20 7 8 13 14 15 10 23 24 25 26 12 17 18 16 29 16 30 31 21 32 22 33 34 35 36 37 38 39 22 40 41 1.7516 1.7471 1.2376 1.3925 1.4179 1.053 1.4819 1.3919 1.0141 1.4991 1.4936 1.4936 1.4263 1.4237 1.4845 1.4119 1.3823 1.5452 1.1172 1.1127 1.1102 1.1111 1.4039 1.4125 1.3957 1.3843 1.0931 1.4087 1.0934 1.0871 1.3939 1.089 1.3975 1.0916 1.1018 1.0999 1.1024 1.0996 1.1024 1.1016 1.4004 1.0904 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 11 9 9 13 10 10 19 3 3 7 6 6 13 1 1 6 4 4 4 10 10 23 5 5 5 9 9 25 3 3 12 1 1 11 2 2 4 7 7 16 8 8 16 14 14 15 11 11 21 12 12 22 5 5 5 34 34 35 5 5 5 37 37 38 17 17 22 18 18 21 1 3 3 3 4 4 4 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 11 27 27 13 28 28 19 20 20 7 8 8 13 14 14 6 15 15 10 23 24 23 24 24 9 25 26 25 26 26 12 17 17 11 18 18 4 7 7 16 29 29 16 30 30 15 31 31 21 32 32 22 33 33 34 35 36 35 36 36 37 38 39 38 39 39 22 40 40 21 41 41 104.2078 125.9816 117.3047 116.5899 120.8505 116.8984 121.9107 110.9166 110.6495 110.1911 120.0985 121.4127 118.4887 120.561 118.4972 120.9416 122.7127 115.6759 121.5837 110.6316 109.3391 109.0603 110.1771 110.4857 107.0676 107.3073 109.5462 113.7567 109.8272 109.9971 106.392 122.8389 117.8062 119.3548 121.9096 117.3145 120.7592 118.4757 122.99 118.5268 122.0234 119.3825 118.5939 119.773 120.994 119.2326 119.6152 120.7711 119.6136 119.5231 120.3394 120.1375 119.6782 120.4228 119.8989 108.7724 114.9448 109.3586 108.4082 107.1066 107.9714 115.0153 108.8602 109.0555 108.1571 108.5792 106.8711 120.7318 119.4957 119.7724 119.9502 119.9711 120.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 11 11 27 27 6 6 27 27 13 13 13 28 28 28 9 9 28 28 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 3 3 8 8 3 3 7 7 6 6 14 14 6 6 13 13 1 1 6 6 4 4 4 23 23 23 24 24 24 3 3 17 17 3 3 12 12 1 1 11 11 7 7 29 29 8 8 30 30 11 11 32 32 12 12 33 33 17 17 40 40 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 8 8 12 12 6 6 6 6 11 11 11 11 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 6 15 11 18 7 8 7 8 12 17 12 17 10 23 24 10 23 24 2 7 2 7 9 25 26 9 25 26 34 35 36 34 35 36 37 38 39 37 38 39 13 14 13 14 1 15 1 15 2 4 2 4 16 29 16 29 16 30 16 30 5 25 26 5 25 26 5 25 26 1 18 1 18 21 32 21 32 22 33 22 33 15 31 15 31 14 31 14 31 22 40 22 40 21 41 21 41 18 41 18 41 -9.3849 172.5035 8.5131 -172.965 -174.8325 5.0256 0.9681 -179.1738 -5.9482 173.9409 178.2245 -1.8864 -95.7571 25.759 142.5252 77.6701 -160.8138 -44.0475 -3.1062 177.8551 -176.1994 4.7619 -82.2084 158.6072 39.696 155.1825 35.9981 -82.9131 173.7395 -64.5292 57.0784 -63.386 58.3453 179.9529 60.1469 -178.3332 -62.0724 -62.884 58.6359 174.8967 -1.1002 178.7272 179.0376 -1.135 3.8218 -178.1761 -176.3179 1.6842 0.5629 179.5555 -179.2603 -0.2677 0.0585 -179.7406 179.8853 0.0862 177.0242 -2.7349 -1.1106 179.1302 -171.6654 -52.6617 64.1108 67.3142 -173.6821 -56.9096 -50.7907 68.213 -175.0145 -2.1861 179.3422 177.9265 -0.5452 -179.7526 0.2063 0.1405 -179.9007 -177.981 1.906 0.5588 -179.5541 0.5354 -179.5576 -179.6639 0.2431 -0.0132 -179.9212 179.7502 -0.1578 0.2467 -179.8796 -179.7122 0.1615 -0.1667 179.8309 179.9457 -0.0567 -0.2358 179.7666 179.8908 -0.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 12498 LenP2D= 38706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.73D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00255 0.00344 0.00393 0.00416 0.00469 0.00501 0.00928 0.01111 0.01484 0.01612 0.01701 0.01769 0.01809 0.01876 0.01918 0.01963 0.01985 0.02034 0.02049 0.02089 0.02102 0.02122 0.02124 0.02132 0.02139 0.02161 0.02220 0.03702 0.04301 0.04427 0.05187 0.05337 0.05510 0.06789 0.06906 0.07114 0.07273 0.08587 0.09243 0.12289 0.12478 0.14157 0.14327 0.14796 0.15498 0.15769 0.15946 0.15968 0.15995 0.15999 0.16004 0.16012 0.16020 0.16130 0.16251 0.16361 0.17761 0.18740 0.19113 0.20171 0.21466 0.21904 0.21988 0.22156 0.22504 0.22722 0.23374 0.24014 0.24509 0.24695 0.24742 0.25991 0.28056 0.28474 0.29898 0.31218 0.32130 0.32241 0.32513 0.32799 0.33122 0.33353 0.33458 0.33496 0.33608 0.33712 0.33762 0.34237 0.34410 0.34436 0.34625 0.34771 0.34851 0.34945 0.35099 0.35172 0.36525 0.38220 0.40078 0.40403 0.40768 0.41256 0.41836 0.43667 0.44027 0.44849 0.45306 0.45718 0.45999 0.46275 0.47016 0.47123 0.49382 0.50438 0.71562 0.89578 RFO step: Lambda=-1.13329180D-07. 1 2 3 0.00136268 0.00000147 0.00000000 0.00000069 0.00000006 0.00000006 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 D94 D95 D96 D97 D98 D99 D100 D101 3.47302 3.47407 2.44075 2.63502 2.66170 1.97210 2.78068 2.61190 1.92577 2.79614 2.79518 2.79233 2.72751 2.70306 2.82540 2.69373 2.65016 2.92941 2.08248 2.08731 2.09225 2.11412 2.68381 2.68377 2.66063 2.64939 2.07139 2.68084 2.06992 2.06733 2.66584 2.07131 2.67469 2.07041 2.08738 2.11511 2.08398 2.11574 2.08812 2.08752 2.67031 2.06968 2.06844 1.75442 2.21120 1.96368 2.08537 2.13103 2.06704 2.08435 1.97403 1.96798 1.94867 2.09420 2.12208 2.06686 2.08989 2.07562 2.11767 2.11223 2.05111 2.11580 1.95814 1.86526 1.91521 1.92741 1.90204 1.89467 1.94443 1.88540 1.96593 1.89835 1.89743 1.86977 2.13645 2.07770 2.06901 2.10229 2.07001 2.10830 2.08783 2.13598 2.05907 2.12246 2.09615 2.06407 2.09958 2.08609 2.09693 2.08361 2.10532 2.09414 2.10639 2.07427 2.10253 2.09825 2.08735 2.09746 1.90999 1.96983 1.93114 1.88833 1.87988 1.88201 1.98203 1.91128 1.91685 1.88122 1.88633 1.88333 2.09898 2.08601 2.09814 2.08489 2.09240 2.10589 -0.40217 2.83482 0.39949 -2.81867 -2.80894 0.32296 0.10070 -3.05057 -0.32490 2.80832 3.06313 -0.08683 -1.71258 0.40240 2.45355 1.47160 -2.69660 -0.64545 -0.05685 3.11096 3.04174 -0.07364 -1.31172 2.88745 0.82586 2.73964 0.65562 -1.40597 3.05533 -1.12409 0.98655 -0.98600 1.11777 -3.05477 1.13034 -3.04913 -0.98394 -1.11472 0.98899 3.05417 0.04331 -3.09705 -3.08891 0.05392 0.10998 -3.13057 -3.04116 0.00149 -0.23181 2.88280 2.90851 -0.26006 -0.06433 3.04276 3.07852 -0.09757 2.99702 -0.10797 -0.04897 3.12923 -3.11656 -1.04026 0.99011 1.08777 -3.11911 -1.08874 -0.99196 1.08434 3.11471 -0.10914 3.11071 3.04078 -0.02255 -3.13932 0.00022 -0.00577 3.13377 -3.03204 0.09293 0.03271 -3.12550 0.01759 -3.13998 -3.09011 0.03550 0.03956 -3.08616 -3.13887 0.01861 0.02403 -3.12910 -3.11548 0.01458 -0.01417 3.12492 -3.13904 0.00005 -0.01398 3.13013 3.13922 0.00015 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00004 0.00000 -0.00007 -0.00003 -0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00007 -0.00002 -0.00005 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 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0.00013 -0.00019 0.00002 0.00018 0.00004 -0.00006 0.00008 0.00008 -0.00017 0.00008 0.00009 -0.00006 -0.00004 -0.00003 0.00003 -0.00002 0.00025 0.00006 -0.00030 -0.00014 -0.00007 0.00020 0.00011 -0.00028 0.00014 -0.00012 0.00027 -0.00014 -0.00014 0.00012 0.00002 -0.00007 0.00005 0.00000 -0.00012 0.00002 0.00010 0.00001 0.00017 -0.00018 0.00000 -0.00002 0.00002 -0.00001 0.00006 -0.00005 -0.00001 -0.00007 0.00008 0.00002 -0.00007 0.00006 0.00002 -0.00001 0.00000 0.00008 -0.00001 -0.00008 -0.00001 -0.00003 -0.00007 -0.00006 0.00010 0.00007 -0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00144 -0.00117 0.00127 0.00100 0.00091 0.00057 -0.00001 -0.00035 -0.00075 -0.00085 0.00027 0.00017 0.00352 0.00353 0.00365 0.00302 0.00303 0.00315 -0.00012 -0.00034 0.00038 0.00016 -0.00084 -0.00058 -0.00031 -0.00093 -0.00068 -0.00040 -0.00065 -0.00054 -0.00064 -0.00063 -0.00052 -0.00062 0.00012 0.00001 0.00004 0.00004 -0.00006 -0.00003 0.00020 -0.00038 0.00053 -0.00005 0.00073 0.00046 0.00040 0.00013 -0.00136 -0.00114 -0.00077 -0.00055 -0.00003 -0.00042 -0.00061 -0.00100 -0.00040 -0.00039 -0.00013 -0.00012 0.00115 0.00079 0.00071 0.00100 0.00065 0.00056 0.00088 0.00053 0.00044 -0.00041 -0.00014 -0.00031 -0.00004 0.00013 0.00005 0.00003 -0.00005 0.00029 0.00031 0.00002 0.00004 0.00003 0.00001 0.00040 0.00038 0.00005 0.00007 0.00004 0.00006 0.00000 0.00001 0.00008 0.00009 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 0.00005 0.00009 -0.00003 -0.00010 0.00000 -0.00023 -0.00010 -0.00016 -0.00007 -0.00012 -0.00018 -0.00002 -0.00002 0.00007 0.00008 -0.00007 -0.00008 0.00009 -0.00008 -0.00003 -0.00003 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00007 0.00006 -0.00003 0.00007 -0.00004 -0.00004 -0.00001 -0.00002 0.00000 -0.00029 -0.00006 -0.00023 0.00014 -0.00018 0.00007 0.00013 0.00006 0.00000 0.00012 0.00007 -0.00015 0.00008 0.00013 -0.00004 -0.00009 -0.00002 0.00002 -0.00003 0.00023 0.00014 -0.00038 -0.00015 -0.00005 0.00020 0.00007 -0.00033 0.00018 -0.00015 0.00036 -0.00015 -0.00014 0.00012 0.00002 -0.00004 0.00003 -0.00002 -0.00010 0.00008 0.00002 0.00000 0.00010 -0.00011 0.00001 -0.00002 0.00001 -0.00001 0.00007 -0.00006 0.00000 -0.00008 0.00008 0.00003 -0.00008 0.00005 -0.00001 0.00006 -0.00005 0.00008 0.00003 -0.00011 0.00004 -0.00006 -0.00011 -0.00006 0.00010 0.00009 -0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00141 -0.00106 0.00122 0.00090 0.00070 0.00035 -0.00001 -0.00036 -0.00054 -0.00067 0.00025 0.00012 0.00328 0.00334 0.00345 0.00297 0.00302 0.00313 -0.00002 -0.00027 0.00030 0.00005 -0.00113 -0.00077 -0.00048 -0.00135 -0.00100 -0.00070 -0.00059 -0.00046 -0.00059 -0.00043 -0.00030 -0.00043 0.00024 0.00015 0.00016 0.00006 -0.00004 -0.00002 0.00015 -0.00042 0.00049 -0.00008 0.00082 0.00047 0.00048 0.00012 -0.00145 -0.00119 -0.00086 -0.00061 0.00003 -0.00034 -0.00055 -0.00092 -0.00046 -0.00045 -0.00011 -0.00011 0.00095 0.00048 0.00042 0.00072 0.00025 0.00019 0.00059 0.00013 0.00006 -0.00047 -0.00014 -0.00034 -0.00001 0.00015 0.00005 0.00003 -0.00007 0.00032 0.00034 -0.00001 0.00001 -0.00001 -0.00001 0.00035 0.00035 0.00005 0.00005 0.00005 0.00004 -0.00003 0.00001 0.00008 0.00011 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 3.47298 3.47403 2.44073 2.63499 2.66175 1.97219 2.78065 2.61180 1.92577 2.79590 2.79508 2.79217 2.72744 2.70295 2.82522 2.69371 2.65014 2.92949 2.08256 2.08723 2.09218 2.11421 2.68373 2.68373 2.66060 2.64940 2.07139 2.68080 2.06994 2.06733 2.66585 2.07131 2.67467 2.07042 2.08731 2.11517 2.08394 2.11581 2.08808 2.08748 2.67030 2.06967 2.06844 1.75413 2.21115 1.96345 2.08550 2.13084 2.06710 2.08447 1.97409 1.96799 1.94879 2.09428 2.12192 2.06694 2.09002 2.07558 2.11758 2.11221 2.05113 2.11577 1.95838 1.86540 1.91483 1.92727 1.90199 1.89486 1.94451 1.88506 1.96611 1.89820 1.89779 1.86963 2.13631 2.07782 2.06903 2.10225 2.07004 2.10829 2.08773 2.13606 2.05909 2.12246 2.09626 2.06396 2.09959 2.08607 2.09695 2.08360 2.10540 2.09408 2.10639 2.07418 2.10261 2.09828 2.08728 2.09751 1.90998 1.96989 1.93109 1.88841 1.87991 1.88190 1.98208 1.91122 1.91674 1.88116 1.88643 1.88343 2.09896 2.08605 2.09812 2.08488 2.09242 2.10589 -0.40358 2.83376 0.40071 -2.81777 -2.80825 0.32331 0.10070 -3.05093 -0.32544 2.80765 3.06338 -0.08671 -1.70930 0.40574 2.45700 1.47457 -2.69358 -0.64232 -0.05687 3.11069 3.04204 -0.07359 -1.31285 2.88667 0.82538 2.73829 0.65463 -1.40667 3.05474 -1.12455 0.98596 -0.98643 1.11747 -3.05521 1.13059 -3.04898 -0.98378 -1.11467 0.98895 3.05415 0.04346 -3.09747 -3.08841 0.05384 0.11080 -3.13010 -3.04068 0.00161 -0.23326 2.88161 2.90765 -0.26067 -0.06430 3.04242 3.07797 -0.09850 2.99656 -0.10843 -0.04908 3.12912 -3.11561 -1.03977 0.99053 1.08849 -3.11886 -1.08855 -0.99137 1.08447 3.11477 -0.10961 3.11057 3.04043 -0.02257 -3.13916 0.00027 -0.00574 3.13370 -3.03172 0.09326 0.03271 -3.12550 0.01758 -3.13999 -3.08976 0.03585 0.03961 -3.08611 -3.13882 0.01865 0.02400 -3.12910 -3.11540 0.01469 -0.01416 3.12492 -3.13904 0.00004 -0.01398 3.13014 3.13920 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.005381 0.001363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.588018e-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 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 8 12 13 6 11 27 9 13 28 10 19 20 7 8 13 14 15 10 23 24 25 26 12 17 18 16 29 16 30 31 21 32 22 33 34 35 36 37 38 39 22 40 41 1.8378 1.8384 1.2916 1.3944 1.4085 1.0436 1.4715 1.3822 1.0191 1.4797 1.4791 1.4776 1.4433 1.4304 1.4951 1.4255 1.4024 1.5502 1.102 1.1046 1.1072 1.1187 1.4202 1.4202 1.4079 1.402 1.0961 1.4186 1.0954 1.094 1.4107 1.0961 1.4154 1.0956 1.1046 1.1193 1.1028 1.1196 1.105 1.1047 1.4131 1.0952 1.0946 -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 = 0.0|-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 8 6 6 11 9 9 13 10 10 19 3 3 7 6 6 13 1 1 6 4 4 4 10 10 23 5 5 5 9 9 25 3 3 12 1 1 11 2 2 4 7 7 16 8 8 16 14 14 15 11 11 21 12 12 22 5 5 5 34 34 35 5 5 5 37 37 38 17 17 22 18 18 21 1 3 3 3 4 4 4 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 11 27 27 13 28 28 19 20 20 7 8 8 13 14 14 6 15 15 10 23 24 23 24 24 9 25 26 25 26 26 12 17 17 11 18 18 4 7 7 16 29 29 16 30 30 15 31 31 21 32 32 22 33 33 34 35 36 35 36 36 37 38 39 38 39 39 22 40 40 21 41 41 100.5209 126.6925 112.5105 119.4828 122.0989 118.4324 119.4242 113.1036 112.7571 111.6503 119.989 121.5861 118.4226 119.7417 118.9244 121.3338 121.0218 117.5199 121.2264 112.1932 106.8717 109.7336 110.4326 108.9787 108.5565 111.4079 108.0253 112.6396 108.7677 108.7146 107.1302 122.4097 119.0432 118.5454 120.4523 118.6028 120.7969 119.6238 122.3824 117.9758 121.6081 120.1006 118.2628 120.2971 119.5241 120.1454 119.3822 120.6261 119.9854 120.6872 118.8467 120.4659 120.2209 119.5964 120.1758 109.4343 112.8631 110.6461 108.1934 107.7095 107.8311 113.5622 109.5081 109.8275 107.7861 108.0787 107.9071 120.2627 119.5197 120.2143 119.4555 119.8859 120.6585 -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 = 0.0|-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 12 12 8 8 11 11 27 27 6 6 27 27 13 13 13 28 28 28 9 9 28 28 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 3 3 8 8 3 3 7 7 6 6 14 14 6 6 13 13 1 1 6 6 4 4 4 23 23 23 24 24 24 3 3 17 17 3 3 12 12 1 1 11 11 7 7 29 29 8 8 30 30 11 11 32 32 12 12 33 33 17 17 40 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 8 8 12 12 6 6 6 6 11 11 11 11 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 6 15 11 18 7 8 7 8 12 17 12 17 10 23 24 10 23 24 2 7 2 7 9 25 26 9 25 26 34 35 36 34 35 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179.0448 -179.8539 0.0027 -0.8012 179.3433 179.8643 -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|-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 0 294.2663999999998 AuxInfo=1/0/N:19,20,21,22,16,14,17,18,15,9,10,7,11,12,8,6,13,4,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:41SO1NNNC3C3C3CCC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s6;s4;s5s9;s3;s1s11;s2s4s7;s7;s8;s14s15;s11;s12;s5;s5;s17;s18s21;s9;s9;s10;s10;s3;s4;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534371 0.000000 3.110468 2.611011 0.000000 6.539583 2.260876 4.270489 0.000000 9.854498 4.650214 7.171074 3.770494 0.000000 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-262.2777 319.2153 -2125.6930 -1996.2198 -573.8617 35.9823 -56.5703 114.8151 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 0 294.2663999999998 AuxInfo=1/0/N:19,20,21,22,16,14,17,18,15,9,10,7,11,12,8,6,13,4,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:41SO1NNNC3C3C3CCC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s6;s4;s5s9;s3;s1s11;s2s4s7;s7;s8;s14s15;s11;s12;s5;s5;s17;s18s21;s9;s9;s10;s10;s3;s4;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588945 0.000000 3.135540 2.613592 0.000000 6.599746 2.311580 4.244492 0.000000 10.026697 4.689136 7.272478 3.808977 0.000000 2.851901 2.919989 1.394392 3.767623 7.209717 0.000000 4.178701 2.443791 2.457532 2.466696 6.059309 1.443338 0.000000 1.837843 4.345905 2.465718 4.920703 8.487196 1.430399 2.468724 0.000000 7.879540 2.806047 5.227041 1.471474 2.503371 5.029055 3.846877 6.284543 0.000000 8.699099 3.641818 6.107980 2.508293 1.479653 5.887347 4.674103 7.107469 1.550178 0.000000 2.836060 3.826269 1.408511 5.575298 8.513165 2.505057 3.775416 3.010277 6.488716 7.425341 0.000000 1.838400 5.074024 2.478948 6.574785 9.747849 3.027225 4.454602 2.826877 7.640955 8.574482 1.420209 0.000000 5.391695 1.291590 2.883955 1.382156 4.707565 2.541608 1.495137 3.839631 2.497409 3.420298 4.240153 5.264705 0.000000 4.644517 3.718930 3.746091 2.902051 6.486398 2.470896 1.425460 2.814429 4.363183 5.035176 4.962903 5.371922 2.546366 0.000000 2.779606 5.152809 3.746619 5.128122 8.775810 2.468335 2.845287 1.402404 6.584486 7.333263 4.403279 4.130490 4.339370 2.435118 0.000000 4.112519 4.905985 4.254574 4.291613 7.872143 2.860264 2.468272 2.446760 5.756817 6.413350 5.225863 5.257481 3.838052 1.401995 1.418642 0.000000 4.145671 4.185197 2.437837 6.194957 8.709319 3.742599 4.822393 4.413300 6.849056 7.809029 1.420188 2.441632 4.919625 6.126710 5.795229 6.541531 0.000000 2.800054 6.278282 3.760095 7.881996 10.966954 4.422474 5.837032 4.140108 8.881705 9.855567 2.459036 1.407945 6.578590 6.747525 5.350944 6.559329 2.820112 0.000000 10.149925 4.613480 7.195427 4.455061 1.479146 7.414262 6.474643 8.783241 3.134183 2.468777 8.300909 9.628846 5.025861 7.173260 9.287695 8.565974 8.271128 10.745711 0.000000 11.090158 5.947764 8.467859 4.934152 1.477639 8.312139 7.108166 9.518849 3.795821 2.462579 9.750566 10.944103 5.873589 7.354585 9.689398 8.688496 10.010217 12.200360 2.446229 0.000000 4.652673 5.588023 3.735022 7.576686 10.058775 4.944457 6.128732 5.354998 8.218565 9.200964 2.460070 2.819015 6.312203 7.369912 6.726009 7.634520 1.410700 2.442767 9.549722 11.371872 0.000000 4.126506 6.501059 4.255824 8.329333 11.114473 5.224572 6.561708 5.251271 9.145207 10.142504 2.847784 2.447797 7.033647 7.642564 6.545233 7.648162 2.448686 1.415387 10.717340 12.402170 1.413069 0.000000 7.780626 2.361871 4.887837 2.078677 2.787137 4.985908 4.043096 6.344511 1.102002 2.193219 6.030873 7.290589 2.567148 4.863984 6.864935 6.235163 6.184508 8.444390 2.862150 4.227525 7.518096 8.552331 0.000000 8.572572 3.729098 6.017728 2.117274 2.722930 5.750119 4.531873 6.932845 1.104554 2.176419 7.230860 8.346407 3.314100 4.874291 7.125076 6.217255 7.568998 9.558516 3.525123 3.940450 8.899307 9.814643 1.791420 0.000000 8.957226 4.356866 6.631467 2.751786 2.104535 6.188393 4.855164 7.270283 2.175609 1.107173 8.002542 9.045349 3.837581 4.895906 7.284811 6.207178 8.535729 10.378383 3.391904 2.534031 9.941552 10.789287 3.095007 2.509813 0.000000 8.214654 3.277316 5.640094 2.733324 2.171491 5.498171 4.413691 6.723349 2.183467 1.118746 6.952547 8.096201 3.227291 4.893680 7.040542 6.233058 7.352293 9.378142 2.686275 2.936132 8.743721 9.671976 2.536991 3.093846 1.790837 0.000000 4.171039 1.720431 1.043588 3.708275 6.396398 2.036575 2.533983 3.349846 4.473722 5.327884 2.125992 3.410979 2.373241 3.948627 4.503877 4.748563 2.634360 4.583364 6.218136 7.627612 4.040158 4.840175 4.010693 5.317377 5.969356 4.855763 0.000000 6.741660 3.223096 4.775717 1.019072 4.320372 4.029180 2.621370 4.959895 2.152131 3.011880 6.100013 6.945485 2.081536 2.534030 4.889948 3.851031 6.859122 8.276186 5.193575 5.280780 8.214084 8.848341 2.967109 2.413013 2.880875 3.367830 4.417111 0.000000 5.734974 4.039235 4.639541 2.598565 5.905498 3.467835 2.191045 3.908814 3.952700 4.465974 5.927729 6.432393 2.774338 1.096130 3.419495 2.149991 7.008714 7.812406 6.779245 6.649495 8.300965 8.658601 4.670077 4.354939 4.129375 4.465450 4.660613 1.953015 0.000000 2.875390 6.227397 4.626517 6.196734 9.842964 3.455213 3.940594 2.163451 7.659590 8.391913 5.062834 4.500258 5.434417 3.429496 1.095357 2.184742 6.465947 5.547847 10.376622 10.722072 7.240157 6.854030 7.955003 8.167771 8.294206 8.094441 5.469372 5.898801 4.323186 0.000000 4.953797 5.862434 5.348143 4.943485 8.377412 3.953946 3.459810 3.435052 6.369529 6.926041 6.299176 6.246247 4.718203 2.173729 2.181890 1.093987 7.625481 7.504249 9.208355 9.071277 8.693634 8.646496 6.976541 6.729015 6.555689 6.815584 5.823875 4.325851 2.478691 2.515540 0.000000 5.006635 3.636742 2.646747 5.769879 7.921943 4.007550 4.819851 4.958748 6.215130 7.148444 2.172653 3.431952 4.579577 6.210791 6.298889 6.843830 1.096091 3.916067 7.371195 9.244974 2.181622 3.444178 5.437819 6.939041 7.966027 6.715250 2.392293 6.543969 6.972408 7.089221 7.935396 0.000000 2.907720 7.221981 4.644519 8.691447 11.904653 5.093167 6.517499 4.522495 9.772339 10.740756 3.447022 2.169421 7.409326 7.267400 5.559209 6.876892 3.915699 1.095615 11.745952 13.111911 3.438393 2.182349 9.400106 10.429853 11.199049 10.262414 5.542818 8.999974 8.356250 5.539513 7.730381 5.011610 0.000000 11.209311 5.643240 8.216590 5.447403 2.120202 8.476333 7.539875 9.854116 4.052930 3.413771 9.274147 10.625490 6.077534 8.222952 10.360633 9.620907 9.151787 11.701789 1.104594 2.666957 10.384065 11.599735 3.770023 4.232805 4.209917 3.735569 7.222179 6.137632 7.791662 11.450867 10.241459 8.203412 12.720291 0.000000 9.992188 4.610618 7.077035 4.791625 2.174192 7.363032 6.523431 8.719375 3.681586 2.815378 8.161945 9.480221 5.142088 7.274064 9.279779 8.630090 8.129646 10.588776 1.119269 2.785229 9.396416 10.557409 3.379198 4.307440 3.721788 2.573870 6.100058 5.584468 6.948480 10.355845 9.302827 7.242614 11.585822 1.801367 0.000000 9.561066 3.973420 6.522002 4.093542 2.134087 6.853921 6.018122 8.257889 2.800104 2.713577 7.546278 8.905040 4.527925 6.860923 8.862845 8.246461 7.422588 9.964795 1.102793 3.405638 8.669050 9.867360 2.183234 3.205087 3.762882 2.942548 5.521294 4.929375 6.592056 9.958177 8.969882 6.490312 10.986080 1.782518 1.795785 0.000000 11.038310 6.061346 8.484150 5.289180 2.181643 8.353699 7.217546 9.534577 4.316970 2.821126 9.763748 10.935563 6.053315 7.479895 9.728100 8.773531 10.046126 12.195891 2.793900 1.119600 11.403605 12.415366 4.696092 4.691660 2.894524 2.868567 7.657278 5.683430 6.821445 10.743429 9.165616 9.303237 13.095751 3.110854 2.668841 3.819032 0.000000 12.055747 6.763226 9.336157 5.840255 2.120119 9.261291 8.083015 10.506149 4.576654 3.410041 10.574020 11.814352 6.785799 8.379499 10.717301 9.728732 10.728416 13.032221 2.669171 1.104986 12.058658 13.151223 4.873905 4.579153 3.566049 3.917670 8.449982 6.210434 7.680777 11.760544 10.120246 9.899041 13.974296 2.411061 3.109213 3.662599 1.797305 0.000000 11.216986 6.332463 8.770735 4.942765 2.123918 8.442956 7.139956 9.556959 3.961060 2.692673 10.105957 11.225016 6.032297 7.174501 9.568632 8.454495 10.489806 12.527359 3.401032 1.104669 11.876337 12.832475 4.631360 3.941703 2.298729 3.323414 8.010902 5.073923 6.346838 10.562871 8.713072 9.795151 13.390678 3.658639 3.807391 4.236939 1.800391 1.786595 0.000000 5.747061 6.128257 4.607071 8.192231 10.377449 5.884736 6.976536 6.401301 8.676509 9.650060 3.447326 3.914190 6.983048 8.272548 7.775192 8.627873 2.170749 3.438656 9.732563 11.709629 1.095229 2.180354 7.874831 9.332181 10.468117 9.209737 4.729643 8.896545 9.155083 8.318638 9.697118 2.506142 4.348962 10.486210 9.580052 8.813691 11.754704 12.318767 12.287592 0.000000 4.975179 7.564544 5.350389 9.403589 12.146272 6.298845 7.644009 6.242639 10.195587 11.205914 3.942337 3.437371 8.118093 8.699406 7.491098 8.645681 3.443771 2.178373 11.701161 13.444999 2.184548 1.094574 9.572810 10.844852 11.869303 10.736601 5.918142 9.919854 9.724842 7.709010 9.617733 4.353870 2.511502 12.554671 11.536197 10.830150 13.458042 14.172112 13.895201 2.522378 0.000000 0.4659245 0.1174676 0.0959659 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 12465 LenP2D= 38537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.36D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1295.04606035961 -1295.04795194539 -0.001891585771 -1295.35185166862 -0.303899723232 -1295.36566451382 -0.013812845208 -1295.47357473038 -0.107910216556 -1295.47811262953 -0.004537899145 -1295.47982790691 -0.001715277387 -1295.48004224848 -0.000214341565 -1295.48006245826 -0.000020209779 -1295.47993281346 0.000129644800 -1295.47993270293 0.000000110523 -1295.47993339119 -0.000000688256 -1295.47993372875 -0.000000337563 -1295.47993377101 -0.000000042256 -1295.47993377326 -0.000000002256 -1295.47993377334 -0.000000000077 -1295.47993377337 -0.000000000030 -1295.47993377342 -0.000000000048 -1295.47993377 18 1.290761526217e+03 -6.675395081477e+03 2.268776047449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.75958481e-01 3.82255477e-01 -4.20259709e-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 16 8 7 7 7 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 1 1 1 0.038972967 0.020265703 -0.018851366 0.004890594 -0.066060396 0.016508385 0.003798121 -0.013657408 0.002206210 -0.001941372 -0.007241653 0.004613806 0.003111152 -0.008620678 -0.018825668 -0.006406740 -0.007822086 0.002988884 -0.001899199 0.001169898 0.000114095 -0.016811031 -0.001820603 0.005011320 0.007387599 0.002830394 0.003227102 -0.009155092 0.003614236 0.010559778 -0.018128845 -0.001149786 0.002448063 -0.002702641 -0.016605865 0.008007188 -0.010773451 0.054752515 -0.011536214 -0.012175008 0.003683172 0.000194368 -0.002937564 0.014397689 -0.002726098 0.003105543 0.009885226 -0.003064717 -0.002578009 0.004496416 -0.001189889 0.006494473 -0.000034290 -0.000336038 -0.004017515 0.010497142 0.012008771 -0.004562852 0.006498133 0.013927576 0.002088288 -0.012592917 0.004252771 0.007546234 -0.007921342 0.002012718 0.002195428 0.008672422 -0.006258774 0.000979070 -0.002651009 -0.005711042 -0.002239742 -0.000694859 0.003215497 0.000754897 -0.003095484 -0.000222780 0.005637978 0.015123033 -0.004703173 0.001202783 0.003059737 -0.000440094 0.000370393 0.002707173 -0.000484144 0.002158730 -0.001146261 -0.000059497 -0.000803034 0.004576802 -0.001111447 -0.004734694 -0.000070461 0.000745395 0.001798260 0.002053405 -0.000974939 -0.002022649 -0.000902803 0.000166178 0.003252397 -0.004200090 -0.009306371 0.000492862 -0.000745968 0.000346564 0.004578494 -0.006012644 -0.007521048 -0.001625407 -0.001573460 0.000356328 0.000709821 0.002010937 -0.001231286 -0.000120620 -0.003209344 0.001207964 0.004109383 -0.002464626 0.000435622 0.066060396 0.010871985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1295.49712670327 -1295.49722179361 -0.000095090341 -1295.49721991903 0.000001874582 -1295.49724090814 -0.000020989108 -1295.49724060047 0.000000307676 -1295.49724120969 -0.000000609228 -1295.49724142604 -0.000000216348 -1295.49724146171 -0.000000035666 -1295.49724146385 -0.000000002142 -1295.49724146396 -0.000000000115 -1295.49724146400 -0.000000000035 -1295.49724146400 -0.000000000004 -1295.49724146 12 1.289919192308e+03 -6.641525028730e+03 2.252320471963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.100631 -18.743388 -14.034885 -14.022441 -13.993224 -10.012579 -9.970087 -9.956344 -9.946077 -9.939175 -9.933457 -9.929220 -9.924086 -9.920940 -9.918442 -9.913204 -9.912094 -9.910127 -9.909840 -9.906457 -9.906115 -9.903423 -7.702101 -5.725276 -5.720394 -5.711135 -0.954063 -0.881275 -0.852864 -0.835473 -0.791324 -0.777252 -0.736433 -0.705515 -0.693734 -0.679685 -0.663062 -0.637311 -0.625751 -0.609883 -0.579889 -0.574834 -0.558839 -0.541284 -0.525073 -0.512919 -0.499567 -0.484577 -0.461103 -0.442718 -0.429746 -0.427475 -0.422463 -0.419999 -0.408383 -0.404664 -0.396211 -0.388231 -0.384195 -0.380911 -0.374868 -0.366126 -0.355803 -0.347682 -0.344224 -0.341612 -0.336728 -0.330184 -0.325074 -0.321877 -0.320776 -0.308918 -0.302514 -0.294405 -0.292873 -0.269707 -0.237430 -0.235677 -0.225629 -0.218809 -0.202249 -0.163990 -0.158188 -0.077705 -0.053780 -0.037610 -0.009181 -0.000958 0.009068 0.027709 0.042605 0.068007 0.092871 0.095809 0.102133 0.109403 0.111692 0.114414 0.116886 0.124166 0.125587 0.132431 0.135530 0.136446 0.143160 0.144668 0.150557 0.155635 0.161863 0.170688 0.175113 0.184218 0.185065 0.194157 0.197886 0.200913 0.205523 0.212684 0.215977 0.223800 0.228970 0.233684 0.245071 0.245485 0.254797 0.258347 0.260467 0.271637 0.278672 0.280254 0.285433 0.294356 0.299428 0.303558 0.310315 0.319016 0.321106 0.327791 0.337081 0.338658 0.342268 0.345821 0.346691 0.350313 0.358250 0.361213 0.368335 0.373723 0.376413 0.379196 0.382049 0.385148 0.387770 0.391681 0.401471 0.404178 0.407409 0.410181 0.413891 0.427004 0.434900 0.437159 0.440939 0.444258 0.456572 0.471036 0.482504 0.485983 0.497950 0.504656 0.509978 0.530456 0.536597 0.548644 0.567597 0.571511 0.587935 0.596543 0.609184 0.616010 0.617489 0.633042 0.633536 0.654295 0.669850 0.679825 0.686195 0.702789 0.721723 0.737884 0.750332 0.772791 0.781017 0.823909 0.828409 0.837917 0.859727 0.869228 0.892396 0.904607 0.916943 0.919232 0.925084 0.931681 0.937681 0.942183 0.946866 0.970834 0.977518 0.985401 0.995586 1.018557 1.020854 1.033368 1.061459 1.063179 1.077512 1.086467 1.105299 1.112779 1.126421 1.127667 1.151467 1.167501 1.170049 1.192234 1.205809 1.220074 1.232182 1.248350 1.274574 1.285148 1.291412 1.368995 1.430083 1.437627 1.470178 1.497339 1.539877 1.716897 5.120012 5.157222 5.275646 7.515706 22.264418 22.324626 22.499317 22.521684 22.542495 22.560617 22.569399 22.578390 22.591787 22.608891 22.634895 22.655009 22.668211 22.681806 22.698589 22.776570 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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 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 C 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 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 0.74105 1.22732 0.97831 1.00667 1.08128 0.87797 1.79508 1.79466 1.80558 0.21131 0.21113 0.20998 0.65859 0.65577 0.78866 0.50082 0.45665 0.79217 1.13246 0.85928 0.96067 0.88396 1.28329 1.01814 1.09027 0.47288 0.22483 0.43021 1.15907 0.83115 0.81426 0.78586 1.01499 0.97643 1.14425 0.21556 0.11802 0.44207 1.15914 0.83117 0.82190 0.71607 0.97214 0.98213 1.16002 0.13394 0.14813 0.45537 1.15938 0.83098 0.83190 0.72311 0.91395 0.93337 1.16437 0.08410 0.07896 0.36497 1.17436 0.81385 0.76053 0.35229 0.93175 0.83965 0.80256 -0.26105 0.02720 0.16852 1.17425 0.81391 0.74055 0.48960 0.87853 0.90345 0.84952 -0.10370 -0.12252 0.22495 1.17435 0.81392 0.73681 0.66825 0.83340 0.92410 0.83562 -0.01985 0.09788 0.25692 1.17431 0.81421 0.73363 0.63065 0.80282 0.93007 0.90405 0.04987 0.21316 0.13480 1.17437 0.81420 0.73578 0.61045 0.82725 0.90520 0.88752 0.05562 0.16746 0.14883 1.17435 0.81402 0.76323 0.29435 0.85670 0.89833 0.82923 -0.11106 -0.14475 0.09851 1.17436 0.81394 0.73751 0.66750 0.93152 0.82630 0.83600 0.05312 0.08783 0.19408 1.17452 0.81393 0.78642 0.24903 0.87673 0.85652 0.75516 0.07091 0.05008 0.16193 1.17436 0.81404 0.74944 0.55638 0.93453 0.90184 0.78058 0.15227 0.04344 0.23426 1.17437 0.81408 0.75308 0.54361 0.93681 0.90500 0.77431 0.12084 0.04230 0.22789 1.17436 0.81417 0.74989 0.52672 0.90170 0.92891 0.78969 -0.00823 0.16315 0.24333 1.17434 0.81411 0.74835 0.54527 0.93937 0.87861 0.80951 0.17688 0.09599 0.21981 1.17437 0.81410 0.75234 0.53686 0.92796 0.89144 0.79833 0.13659 0.04651 0.19657 1.17429 0.81435 0.73404 0.69179 0.94809 0.79029 0.93722 0.22023 0.08729 0.21618 1.17431 0.81434 0.73478 0.68377 0.85371 0.93689 0.88047 0.14352 0.22148 0.17313 1.17441 0.81417 0.75592 0.51750 0.90815 0.90573 0.79147 -0.04210 0.15901 0.22557 1.17439 0.81420 0.75283 0.52370 0.92803 0.88293 0.79946 0.09133 0.07156 0.21682 0.50964 0.23515 0.51216 0.25492 0.51647 0.28625 0.51030 0.27721 0.46052 0.16026 0.49758 0.19711 0.51884 0.28149 0.51385 0.24085 0.51534 0.25193 0.51405 0.24123 0.51429 0.24542 0.51320 0.26488 0.50821 0.29775 0.51508 0.25480 0.50912 0.29960 0.51307 0.26311 0.51407 0.26162 0.51556 0.25598 0.51539 0.25408 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 S O N N N 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 H H H 0.206992 -0.356007 -0.501661 -0.380004 -0.085073 0.390338 0.151455 -0.321403 -0.387565 -0.326686 0.527092 -0.322165 0.204756 -0.341142 -0.292303 -0.283679 -0.402231 -0.275059 -0.613767 -0.616391 -0.209826 -0.255254 0.255205 0.232918 0.197273 0.212488 0.379219 0.305303 0.199672 0.245304 0.232726 0.244718 0.240288 0.221921 0.194038 0.230125 0.191280 0.223817 0.224302 0.228457 0.230533 0.00000 -1.08687468e+00 7.21766216e-01 4.12555087e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7626 1.8345 0.1049 3.3179 -123.6982 -122.9518 -142.8023 -5.0089 6.7464 -5.9142 6.1192 6.8657 -12.9849 -5.0089 6.7464 -5.9142 -98.7202 86.8647 75.2875 -24.5943 0.8855 5.3779 -40.4979 22.1694 31.3428 -18.8001 -10681.8493 -2531.5782 -641.9217 245.8877 37.7371 244.5533 225.2235 -277.5536 398.2700 -2177.7564 -2082.9642 -555.0067 33.9476 -49.3918 99.0484 0 -1295.4972415 4.412E-9 2.047E-5 4.5494877,5.104445,-9.6539327,-3.7240146,5.0158042,-4.3970397 C01 [X(C17H19N3O1S1)] -1.0868747 0.7217662 0.0412555 @ 0.000009687 -0.000001177 -0.000008119 -0.000044401 0.000009163 -0.000026251 0.000086376 0.000018536 -0.000046768 0.000024808 0.000001604 0.000018432 0.000014113 0.000023851 -0.000014482 -0.000020919 0.000032078 -0.000007997 -0.000029916 -0.000049695 -0.000026889 -0.000008337 -0.000049822 0.000028189 0.000014864 0.000008623 0.000014980 -0.000046945 -0.000059789 0.000017115 0.000034482 -0.000017659 0.000014621 -0.000035118 0.000018825 0.000005877 0.000017661 0.000041470 0.000033797 -0.000005521 -0.000038899 0.000027047 -0.000005504 -0.000004708 -0.000000719 -0.000000960 0.000003909 -0.000007683 0.000006940 0.000001503 -0.000005788 -0.000011116 -0.000007834 0.000001543 -0.000012446 0.000026891 0.000003564 0.000011055 0.000018757 0.000023097 0.000003290 -0.000004675 0.000007548 -0.000002574 0.000002797 -0.000002185 0.000001934 -0.000017843 -0.000001605 0.000016483 0.000024235 -0.000021302 -0.000010925 -0.000021609 0.000006413 -0.000001263 -0.000001052 -0.000035624 -0.000050506 0.000014089 0.000034506 -0.000006968 0.000003556 0.000003994 0.000008238 0.000019014 -0.000015416 0.000004097 0.000000907 -0.000003179 0.000007066 -0.000000902 -0.000002565 -0.000002809 0.000008378 -0.000000355 0.000000211 0.000003101 -0.000002250 0.000013272 0.000014316 -0.000000474 0.000011021 -0.000011735 -0.000004448 -0.000012388 0.000001426 -0.000001985 -0.000003150 -0.000007412 -0.000015109 0.000014259 0.000000611 -0.000000803 0.000011279 -0.000006665 0.000007949 0.000002133 0.000003913 0.000001910 -0.000001505 -0.000000080 0.000001415 294.2663999999998 AuxInfo=1/0/N:19,20,21,22,16,14,17,18,15,9,10,7,11,12,8,6,13,4,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:41SO1NNNC3C3C3CCC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s6;s4;s5s9;s3;s1s11;s2s4s7;s7;s8;s14s15;s11;s12;s5;s5;s17;s18s21;s9;s9;s10;s10;s3;s4;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000183398 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2663999999998 0 1 AuxInfo=1/0/N:19,20,21,22,16,14,17,18,15,9,10,7,11,12,8,6,13,4,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:41SO1NNNC3C3C3CCC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s6;s4;s5s9;s3;s1s11;s2s4s7;s7;s8;s14s15;s11;s12;s5;s5;s17;s18s21;s9;s9;s10;s10;s3;s4;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2310.inp" -scrdir="/scratch/" chk=000183398-Freq.chk nprocshared=4 mem=7GB #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 000183398 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 32 16 14 14 14 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 1 1 1 31.9720718 15.9949146 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 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 2 2 2 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 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 (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| 0.000138 0.000042 0.091556 0.026934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.318356e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1803.7880952107 266 616 266 83 83 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 41 41 41 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 0 294.2663999999998 AuxInfo=1/0/N:19,20,21,22,16,14,17,18,15,9,10,7,11,12,8,6,13,4,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:41SO1NNNC3C3C3CCC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s6;s4;s5s9;s3;s1s11;s2s4s7;s7;s8;s14s15;s11;s12;s5;s5;s17;s18s21;s9;s9;s10;s10;s3;s4;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588946 0.000000 3.135541 2.613592 0.000000 6.599747 2.311580 4.244492 0.000000 10.026697 4.689136 7.272478 3.808977 0.000000 2.851901 2.919989 1.394393 3.767623 7.209717 0.000000 4.178702 2.443791 2.457532 2.466695 6.059308 1.443338 0.000000 1.837843 4.345905 2.465719 4.920703 8.487196 1.430399 2.468724 0.000000 7.879540 2.806047 5.227040 1.471474 2.503371 5.029055 3.846876 6.284542 0.000000 8.699099 3.641818 6.107980 2.508293 1.479653 5.887348 4.674103 7.107470 1.550177 0.000000 2.836060 3.826269 1.408511 5.575298 8.513165 2.505057 3.775416 3.010277 6.488716 7.425342 0.000000 1.838400 5.074024 2.478948 6.574785 9.747848 3.027225 4.454602 2.826877 7.640955 8.574483 1.420209 0.000000 5.391695 1.291591 2.883956 1.382155 4.707564 2.541609 1.495136 3.839631 2.497408 3.420298 4.240154 5.264705 0.000000 4.644517 3.718931 3.746091 2.902052 6.486397 2.470896 1.425461 2.814429 4.363183 5.035176 4.962903 5.371922 2.546366 0.000000 2.779606 5.152808 3.746619 5.128122 8.775810 2.468335 2.845287 1.402403 6.584486 7.333263 4.403279 4.130489 4.339370 2.435118 0.000000 4.112519 4.905985 4.254575 4.291614 7.872143 2.860264 2.468273 2.446760 5.756818 6.413350 5.225863 5.257481 3.838053 1.401995 1.418642 0.000000 4.145671 4.185197 2.437838 6.194957 8.709319 3.742599 4.822394 4.413301 6.849056 7.809029 1.420189 2.441632 4.919626 6.126711 5.795229 6.541532 0.000000 2.800054 6.278281 3.760095 7.881996 10.966954 4.422474 5.837032 4.140108 8.881704 9.855567 2.459035 1.407944 6.578591 6.747525 5.350944 6.559329 2.820112 0.000000 10.149925 4.613480 7.195426 4.455060 1.479146 7.414262 6.474642 8.783241 3.134182 2.468777 8.300909 9.628846 5.025861 7.173260 9.287694 8.565974 8.271127 10.745710 0.000000 11.090159 5.947764 8.467858 4.934152 1.477639 8.312139 7.108165 9.518849 3.795821 2.462579 9.750565 10.944103 5.873588 7.354585 9.689398 8.688496 10.010217 12.200359 2.446229 0.000000 4.652673 5.588023 3.735022 7.576686 10.058775 4.944457 6.128733 5.354999 8.218565 9.200965 2.460070 2.819015 6.312204 7.369912 6.726008 7.634521 1.410700 2.442767 9.549722 11.371872 0.000000 4.126506 6.501059 4.255825 8.329333 11.114473 5.224572 6.561708 5.251271 9.145207 10.142505 2.847784 2.447797 7.033648 7.642565 6.545232 7.648162 2.448687 1.415386 10.717341 12.402170 1.413070 0.000000 7.780627 2.361870 4.887837 2.078676 2.787137 4.985908 4.043096 6.344511 1.102002 2.193219 6.030873 7.290589 2.567148 4.863984 6.864935 6.235163 6.184508 8.444389 2.862149 4.227525 7.518096 8.552331 0.000000 8.572572 3.729098 6.017728 2.117274 2.722931 5.750119 4.531872 6.932845 1.104555 2.176419 7.230860 8.346407 3.314099 4.874292 7.125075 6.217255 7.568998 9.558515 3.525123 3.940451 8.899307 9.814643 1.791420 0.000000 8.957227 4.356867 6.631467 2.751786 2.104534 6.188394 4.855164 7.270283 2.175609 1.107174 8.002542 9.045349 3.837581 4.895906 7.284811 6.207179 8.535730 10.378383 3.391904 2.534031 9.941553 10.789287 3.095007 2.509813 0.000000 8.214654 3.277316 5.640094 2.733324 2.171490 5.498171 4.413691 6.723349 2.183467 1.118746 6.952547 8.096202 3.227290 4.893681 7.040542 6.233058 7.352294 9.378142 2.686275 2.936132 8.743721 9.671977 2.536990 3.093846 1.790837 0.000000 4.171040 1.720430 1.043588 3.708275 6.396398 2.036575 2.533983 3.349846 4.473721 5.327884 2.125992 3.410980 2.373242 3.948627 4.503876 4.748563 2.634360 4.583363 6.218135 7.627611 4.040158 4.840175 4.010693 5.317377 5.969356 4.855763 0.000000 6.741661 3.223096 4.775718 1.019073 4.320372 4.029181 2.621370 4.959895 2.152132 3.011880 6.100013 6.945486 2.081536 2.534030 4.889948 3.851031 6.859123 8.276186 5.193575 5.280780 8.214084 8.848342 2.967109 2.413012 2.880875 3.367830 4.417112 0.000000 5.734974 4.039235 4.639541 2.598565 5.905497 3.467835 2.191045 3.908814 3.952699 4.465974 5.927729 6.432393 2.774337 1.096130 3.419495 2.149991 7.008714 7.812405 6.779245 6.649495 8.300965 8.658601 4.670076 4.354938 4.129375 4.465449 4.660613 1.953015 0.000000 2.875390 6.227397 4.626517 6.196734 9.842963 3.455213 3.940594 2.163451 7.659590 8.391913 5.062834 4.500258 5.434417 3.429496 1.095357 2.184742 6.465947 5.547846 10.376622 10.722072 7.240157 6.854029 7.955003 8.167771 8.294206 8.094441 5.469372 5.898802 4.323186 0.000000 4.953798 5.862435 5.348144 4.943486 8.377412 3.953947 3.459810 3.435052 6.369530 6.926041 6.299176 6.246247 4.718203 2.173729 2.181890 1.093987 7.625482 7.504249 9.208355 9.071277 8.693635 8.646496 6.976541 6.729015 6.555689 6.815584 5.823876 4.325852 2.478692 2.515540 0.000000 5.006635 3.636742 2.646747 5.769879 7.921944 4.007550 4.819851 4.958748 6.215130 7.148444 2.172653 3.431951 4.579577 6.210791 6.298888 6.843830 1.096090 3.916066 7.371195 9.244974 2.181621 3.444178 5.437819 6.939041 7.966028 6.715251 2.392293 6.543970 6.972408 7.089221 7.935396 0.000000 2.907720 7.221980 4.644519 8.691447 11.904653 5.093167 6.517499 4.522495 9.772338 10.740756 3.447022 2.169421 7.409326 7.267400 5.559209 6.876892 3.915699 1.095616 11.745951 13.111910 3.438393 2.182348 9.400106 10.429852 11.199049 10.262414 5.542818 8.999974 8.356250 5.539513 7.730381 5.011609 0.000000 11.209312 5.643240 8.216590 5.447403 2.120202 8.476334 7.539875 9.854117 4.052930 3.413771 9.274147 10.625491 6.077534 8.222953 10.360633 9.620908 9.151787 11.701789 1.104594 2.666958 10.384065 11.599736 3.770023 4.232805 4.209917 3.735569 7.222179 6.137633 7.791662 11.450868 10.241460 8.203412 12.720291 0.000000 9.992188 4.610618 7.077034 4.791624 2.174191 7.363032 6.523430 8.719375 3.681585 2.815377 8.161945 9.480220 5.142088 7.274064 9.279778 8.630090 8.129646 10.588775 1.119269 2.785228 9.396415 10.557409 3.379197 4.307440 3.721788 2.573870 6.100058 5.584468 6.948479 10.355845 9.302827 7.242615 11.585821 1.801367 0.000000 9.561066 3.973420 6.522001 4.093541 2.134087 6.853921 6.018121 8.257889 2.800103 2.713577 7.546277 8.905040 4.527924 6.860923 8.862844 8.246461 7.422587 9.964795 1.102793 3.405638 8.669050 9.867360 2.183233 3.205087 3.762882 2.942548 5.521294 4.929375 6.592055 9.958177 8.969882 6.490312 10.986079 1.782519 1.795785 0.000000 11.038311 6.061347 8.484150 5.289180 2.181643 8.353700 7.217546 9.534577 4.316970 2.821126 9.763748 10.935563 6.053314 7.479895 9.728100 8.773531 10.046126 12.195891 2.793900 1.119600 11.403606 12.415367 4.696092 4.691660 2.894524 2.868567 7.657278 5.683430 6.821445 10.743430 9.165617 9.303238 13.095752 3.110854 2.668841 3.819033 0.000000 12.055747 6.763227 9.336156 5.840254 2.120119 9.261291 8.083014 10.506149 4.576653 3.410040 10.574020 11.814352 6.785798 8.379499 10.717300 9.728732 10.728415 13.032221 2.669171 1.104986 12.058657 13.151223 4.873905 4.579154 3.566049 3.917669 8.449981 6.210434 7.680777 11.760544 10.120246 9.899041 13.974295 2.411061 3.109213 3.662599 1.797304 0.000000 11.216987 6.332464 8.770735 4.942765 2.123918 8.442957 7.139956 9.556960 3.961060 2.692673 10.105957 11.225016 6.032296 7.174501 9.568632 8.454495 10.489806 12.527359 3.401032 1.104669 11.876337 12.832475 4.631360 3.941704 2.298729 3.323414 8.010902 5.073923 6.346838 10.562872 8.713073 9.795151 13.390678 3.658639 3.807391 4.236939 1.800390 1.786594 0.000000 5.747061 6.128257 4.607071 8.192232 10.377450 5.884736 6.976536 6.401301 8.676509 9.650061 3.447326 3.914190 6.983049 8.272549 7.775191 8.627873 2.170749 3.438655 9.732563 11.709630 1.095228 2.180354 7.874831 9.332180 10.468117 9.209738 4.729644 8.896545 9.155083 8.318638 9.697118 2.506142 4.348961 10.486211 9.580053 8.813691 11.754705 12.318767 12.287593 0.000000 4.975179 7.564544 5.350389 9.403589 12.146272 6.298846 7.644010 6.242639 10.195587 11.205914 3.942338 3.437372 8.118094 8.699406 7.491098 8.645682 3.443771 2.178374 11.701161 13.444999 2.184549 1.094574 9.572811 10.844852 11.869303 10.736601 5.918143 9.919855 9.724843 7.709010 9.617734 4.353870 2.511502 12.554672 11.536197 10.830150 13.458042 14.172112 13.895201 2.522377 0.000000 C17H19N3OS 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 0 294.2663999999998 AuxInfo=1/0/N:19,20,21,22,16,14,17,18,15,9,10,7,11,12,8,6,13,4,3,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:41SO1NNNC3C3C3CCC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s6;s4;s5s9;s3;s1s11;s2s4s7;s7;s8;s14s15;s11;s12;s5;s5;s17;s18s21;s9;s9;s10;s10;s3;s4;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4659245 0.1174676 0.0959659 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= 15225 NPrTT= 76763 LenC2= 12465 LenP2D= 38537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.36D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1295.08853788431 -1295.04932139187 0.039216492448 -1295.34927727715 -0.299955885281 -1295.36115558983 -0.011878312681 -1295.48733520192 -0.126179612096 -1295.49386367898 -0.006528477054 -1295.49693372857 -0.003070049589 -1295.49719323476 -0.000259506192 -1295.49722525556 -0.000032020801 -1295.49719752976 0.000027725801 -1295.49719707384 0.000000455918 -1295.49719806586 -0.000000992020 -1295.49719826256 -0.000000196700 -1295.49719832643 -0.000000063870 -1295.49719833205 -0.000000005623 -1295.49719833236 -0.000000000301 -1295.49719833244 -0.000000000081 -1295.49719833242 0.000000000015 -1295.49719833 18 1.289919387987e+03 -6.641525404183e+03 2.252320722653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062498. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 9.17D+02 2.09D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.17D+02 2.61D+00. 123 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.38D+00 2.12D-01. 123 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 8.00D-04 2.63D-03. 82 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.27D-07 2.46D-05. 16 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.93D-11 3.19D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 3.13D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 592 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.995 -42.130 285.475 -11.567 -2.942 113.402 618.359 -93.458 602.093 -42.206 2.350 187.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3727.700S 2017-10-15T19:04:48.000+02:00 -88.10063 -18.74339 -14.03488 -14.02244 -13.99322 -10.01258 -9.97008 -9.95635 -9.94606 -9.93918 -9.93345 -9.92921 -9.92408 -9.92093 -9.91843 -9.91321 -9.91208 -9.91013 -9.90984 -9.90646 -9.90612 -9.90342 -7.70210 -5.72527 -5.72039 -5.71113 -0.95406 -0.88127 -0.85286 -0.83547 -0.79132 -0.77725 -0.73643 -0.70551 -0.69373 -0.67968 -0.66306 -0.63731 -0.62575 -0.60988 -0.57989 -0.57483 -0.55884 -0.54128 -0.52507 -0.51292 -0.49956 -0.48457 -0.46110 -0.44272 -0.42974 -0.42747 -0.42246 -0.42000 -0.40838 -0.40466 -0.39621 -0.38823 -0.38419 -0.38091 -0.37487 -0.36612 -0.35580 -0.34768 -0.34422 -0.34161 -0.33673 -0.33018 -0.32507 -0.32188 -0.32077 -0.30892 -0.30251 -0.29440 -0.29287 -0.26970 -0.23743 -0.23568 -0.22563 -0.21881 -0.20225 -0.16399 -0.15819 -0.07770 -0.05378 -0.03760 -0.00918 -0.00095 0.00907 0.02772 0.04261 0.06801 0.09288 0.09581 0.10213 0.10942 0.11169 0.11442 0.11689 0.12417 0.12559 0.13244 0.13553 0.13645 0.14317 0.14467 0.15056 0.15563 0.16187 0.17070 0.17512 0.18422 0.18507 0.19416 0.19789 0.20092 0.20556 0.21269 0.21602 0.22381 0.22897 0.23370 0.24510 0.24551 0.25481 0.25839 0.26050 0.27163 0.27865 0.28026 0.28547 0.29442 0.29946 0.30359 0.31034 0.31907 0.32111 0.32777 0.33708 0.33867 0.34227 0.34584 0.34669 0.35033 0.35823 0.36123 0.36835 0.37371 0.37641 0.37921 0.38206 0.38514 0.38777 0.39172 0.40149 0.40417 0.40743 0.41016 0.41389 0.42701 0.43491 0.43719 0.44095 0.44427 0.45661 0.47105 0.48251 0.48598 0.49795 0.50466 0.51001 0.53046 0.53657 0.54867 0.56760 0.57151 0.58792 0.59654 0.60918 0.61600 0.61748 0.63303 0.63354 0.65429 0.66986 0.67982 0.68619 0.70279 0.72173 0.73788 0.75033 0.77279 0.78104 0.82391 0.82842 0.83791 0.85972 0.86923 0.89244 0.90461 0.91693 0.91922 0.92509 0.93170 0.93770 0.94217 0.94688 0.97083 0.97751 0.98538 0.99562 1.01858 1.02091 1.03339 1.06145 1.06317 1.07758 1.08649 1.10531 1.11280 1.12643 1.12770 1.15148 1.16754 1.17010 1.19226 1.20584 1.22010 1.23222 1.24839 1.27458 1.28516 1.29141 1.36898 1.43009 1.43762 1.47019 1.49734 1.53987 1.71689 5.12001 5.15722 5.27564 7.51571 22.26442 22.32463 22.49932 22.52169 22.54250 22.56062 22.56941 22.57839 22.59178 22.60890 22.63490 22.65501 22.66821 22.68181 22.69860 22.77657 22.78478 31.49234 31.51689 31.54810 41.56259 191.78652 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 S O N N N 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 H H H 0.206941 -0.356031 -0.501775 -0.380085 -0.085149 0.390648 0.151507 -0.321503 -0.387558 -0.326573 0.527120 -0.322260 0.204881 -0.341162 -0.292373 -0.283700 -0.402064 -0.275115 -0.613722 -0.616453 -0.209864 -0.255260 0.255195 0.232899 0.197231 0.212454 0.379239 0.305300 0.199657 0.245323 0.232743 0.244679 0.240297 0.221918 0.194030 0.230115 0.191298 0.223833 0.224314 0.228484 0.230542 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 O N N N C C C C C C C C C C C C C C C C C 0.206941 -0.356031 -0.122537 -0.074785 -0.085149 0.390648 0.151507 -0.321503 0.100537 0.083112 0.527120 -0.322260 0.204881 -0.141506 -0.047050 -0.050957 -0.157385 -0.034819 0.032341 0.022991 0.018621 -0.024718 0.00000 -1.12607016e+00 5.95575469e-01 2.85812420e-01 3.48994839e+02 -4.21303720e+01 2.85474722e+02 -1.15669399e+01 -2.94233336e+00 1.13401909e+02 -6.1101 -5.4543 -0.0010 0.0010 0.0012 5.9494 11.8539 22.2472 27.4179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9731 21.9946 27.3945 37.6456 50.3269 91.5117 93.9561 119.2817 150.1184 179.2971 186.0451 211.7400 227.7819 241.3603 244.6288 263.7836 294.3153 316.7272 331.1333 352.4608 371.1096 399.6023 416.5608 424.7456 434.0642 444.7063 474.9054 493.2228 529.1903 530.8409 539.9065 559.7295 607.4366 652.7276 666.3927 693.3310 701.4225 717.9683 735.9672 751.1744 775.7173 783.4982 819.9360 824.8174 849.5172 862.4992 882.3178 890.8389 916.6716 930.6840 949.1997 969.6432 1009.4723 1025.4573 1031.0419 1035.2597 1050.1192 1058.5699 1078.6826 1085.7336 1090.8538 1120.2772 1129.9215 1139.8462 1168.8459 1170.8284 1182.7246 1201.4592 1247.8790 1253.2521 1268.1706 1269.3492 1282.4088 1303.4276 1305.5666 1333.7338 1362.8322 1376.8437 1389.5685 1407.7075 1421.8926 1425.2429 1441.5005 1443.9702 1451.8838 1462.6117 1468.3413 1476.4475 1479.2243 1480.6397 1486.4752 1499.0317 1502.8392 1556.8506 1572.4559 1587.3133 1615.0435 1627.4826 2855.8035 2865.4401 2879.7193 3017.6541 3019.0907 3023.7415 3032.2641 3077.2342 3088.4460 3098.7412 3124.5984 3128.6299 3136.1635 3140.7453 3149.0440 3155.2065 3168.0490 3169.7527 3578.2638 3.8074 3.2115 5.0123 6.0592 4.5179 2.4377 4.6350 3.6397 5.1647 4.4744 3.2680 1.1675 2.2797 3.6145 2.0628 2.7810 5.1628 5.3319 5.9098 2.4877 3.1616 6.8225 4.4516 3.0691 7.0247 3.4325 3.6101 4.9797 2.0851 3.7118 3.5684 2.1985 7.1199 5.9831 6.3502 6.2569 4.4610 2.9689 1.6981 1.3578 1.7788 2.8404 3.9163 3.7903 1.4657 3.4645 4.7840 1.4155 1.1872 1.3491 1.3447 1.3142 4.5153 3.1123 3.2530 1.5933 2.7338 2.5715 1.8566 2.0455 1.3265 2.3554 1.9019 1.5174 1.7198 1.0640 1.7759 1.4694 2.4793 1.7079 1.6794 2.0972 2.1819 1.3775 1.6002 1.3964 3.7698 1.3351 8.1693 3.0578 1.1431 2.4849 1.6280 1.4641 1.1890 1.0604 1.0643 1.0577 2.6998 1.0937 1.0569 3.7672 1.9906 6.3084 4.4313 6.5177 4.8471 2.7735 1.0570 1.0609 1.0644 1.0887 1.0733 1.0615 1.0735 1.1011 1.1010 1.1026 1.0870 1.0862 1.0891 1.0903 1.0941 1.0828 1.0987 1.1006 1.0771 0.0003 0.0009 0.0022 0.0051 0.0067 0.0120 0.0241 0.0305 0.0686 0.0847 0.0666 0.0308 0.0697 0.1241 0.0727 0.1140 0.2635 0.3151 0.3818 0.1821 0.2565 0.6419 0.4551 0.3262 0.7798 0.4000 0.4797 0.7137 0.3440 0.6163 0.6129 0.4058 1.5478 1.5019 1.6615 1.7721 1.2931 0.9017 0.5419 0.4514 0.6306 1.0273 1.5513 1.5193 0.6232 1.5185 2.1943 0.6618 0.5877 0.6885 0.7138 0.7280 2.7110 1.9283 2.0375 1.0061 1.7762 1.6978 1.2728 1.4207 0.9300 1.7417 1.4307 1.1616 1.3844 0.8594 1.4637 1.2497 2.2747 1.5805 1.5913 1.9909 2.1141 1.3789 1.6070 1.4635 4.1253 1.4912 9.2938 3.5702 1.3617 2.9740 1.9932 1.7987 1.4767 1.3366 1.3520 1.3585 3.4806 1.4127 1.3759 4.9876 2.6489 9.0087 6.4557 9.6754 7.4491 4.3283 5.0790 5.1320 5.2006 5.8411 5.7642 5.7183 5.8156 6.1434 6.1875 6.2379 6.2529 6.2643 6.3110 6.3365 6.3923 6.3513 6.4972 6.5152 8.1253 0.2147 0.4955 0.3914 3.7897 0.5636 1.7364 2.0470 1.9079 0.6869 1.4950 2.4540 0.5056 0.7258 0.5519 1.3927 1.3180 2.3175 6.0730 11.2855 8.3291 4.5128 1.6706 3.4047 8.7567 0.4733 1.0408 31.2420 8.6982 34.8318 6.1589 2.9062 54.8181 7.4483 19.0436 11.3970 6.7006 2.9231 20.2951 42.9754 92.1237 9.0870 13.7948 10.8085 5.3450 1.0696 2.0598 2.8966 1.9970 74.7687 33.6996 0.2218 2.2790 6.2058 23.6604 15.5687 27.2776 6.2126 32.1558 8.1442 28.3643 6.0491 40.3988 5.3442 4.1138 4.6713 0.0738 10.2175 40.3056 15.0290 3.7568 29.5659 1.3002 356.9013 1.0668 11.1606 45.8920 42.2187 14.2718 7.1850 16.8853 3.4006 24.1340 10.1953 13.9950 86.6926 55.5949 5.3385 13.4050 141.9681 18.4134 15.6752 614.4733 336.0371 65.6793 59.6586 5.4187 4.5332 82.6053 89.0955 78.0087 153.6967 24.5942 53.1981 32.0591 56.4186 29.9148 51.3980 11.5672 9.3434 3.8066 2.8772 13.1641 7.8454 341.0425 24.0450 22.6245 23.0018 16 8 7 7 7 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 1 1 1 -0.02 -0.02 -0.03 -0.04 0.06 0.08 -0.04 0.02 0.02 -0.01 0.09 0.06 0.08 -0.06 -0.05 -0.02 0.03 0.03 0.00 0.05 0.05 0.00 0.01 0.00 -0.02 0.10 0.06 0.07 -0.03 -0.03 -0.05 0.00 -0.01 -0.04 -0.02 -0.03 -0.02 0.07 0.06 0.03 0.06 0.06 0.03 0.01 0.01 0.04 0.04 0.04 -0.07 0.00 -0.01 -0.05 -0.05 -0.06 0.15 -0.07 0.09 0.12 -0.15 -0.19 -0.08 -0.02 -0.03 -0.07 -0.05 -0.06 -0.02 0.10 0.20 -0.09 0.20 0.00 0.04 -0.05 -0.15 0.15 -0.10 0.03 -0.05 0.04 0.05 -0.01 0.10 0.04 0.04 0.08 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