Gaussian 09 GINC-KIMIK2034 CBGUSER 000189416 EM64L-G09RevD.01 17-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 274.2749999999998 0 1 AuxInfo=1/0/N:17,21,20,18,19,14,13,15,16,12,7,11,8,9,6,3,10,5,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:38SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3;s4;s7;s1s8;s5s10;s3;s9;s12s13;s6;s6;s9;s15;s16;s18s19;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17748.inp" -scrdir="/scratch/" chk=000189416.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 000189416 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 10 21 4 5 4 7 12 8 6 11 15 16 9 22 10 23 13 17 11 24 14 25 14 26 27 18 28 19 29 30 31 32 20 33 20 34 35 36 37 38 1.755 1.8018 1.3655 1.3617 1.4852 1.4 1.4049 1.4082 1.484 1.4123 1.4043 1.4037 1.4046 1.0903 1.3986 1.0895 1.4027 1.4944 1.3926 1.086 1.3958 1.0881 1.3983 1.0878 1.0892 1.3969 1.0889 1.3975 1.091 1.1002 1.0973 1.0993 1.3991 1.0886 1.3984 1.0888 1.0886 1.1003 1.0965 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 7 2 2 3 2 2 6 5 5 15 3 3 9 4 4 10 7 7 13 1 1 8 5 5 10 3 3 14 9 9 14 12 12 13 6 6 18 6 6 19 9 9 9 30 30 31 15 15 20 16 16 20 18 18 19 1 1 1 36 36 37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 5 7 12 12 3 8 8 6 11 11 15 16 16 9 22 22 10 23 23 13 17 17 8 11 11 10 24 24 14 25 25 14 26 26 13 27 27 18 28 28 19 29 29 30 31 32 31 32 32 20 33 33 20 34 34 19 35 35 36 37 38 37 38 38 106.172 118.4944 120.1478 119.664 120.188 116.8144 122.2979 120.8874 116.7817 122.4473 120.7703 119.9331 120.1659 119.9009 120.0686 119.7012 120.2249 118.1709 120.1496 121.6756 119.5829 119.6206 120.7959 115.2257 124.258 120.5163 118.0668 119.64 122.2894 119.5531 120.2843 120.1585 120.0986 120.1305 119.7702 120.5054 119.772 119.7226 119.8754 120.1371 119.9822 119.8847 119.7215 120.3904 110.9839 112.8473 111.3917 107.0607 107.163 107.0979 120.1799 119.856 119.9637 120.1721 119.8044 120.0228 119.9812 119.9932 120.0249 107.1417 112.356 112.3677 107.8239 107.8757 109.0633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 10 10 10 5 5 4 4 7 7 12 12 4 4 12 12 4 4 7 7 2 2 3 3 2 2 11 11 2 2 6 6 5 5 16 16 5 5 15 15 3 3 22 22 4 4 23 23 7 7 17 17 7 7 7 13 13 13 1 1 8 8 3 3 25 25 9 9 26 26 6 6 28 28 6 6 29 29 15 15 33 33 16 16 34 34 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 10 10 21 21 21 4 4 5 5 4 4 4 4 7 7 7 7 12 12 12 12 8 8 8 8 6 6 6 6 11 11 11 11 15 15 15 15 16 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 17 17 17 17 17 17 11 11 11 11 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 11 36 37 38 3 8 6 11 2 8 2 8 9 22 9 22 14 25 14 25 10 23 10 23 15 16 15 16 10 24 10 24 18 28 18 28 19 29 19 29 13 17 13 17 1 11 1 11 14 26 14 26 30 31 32 30 31 32 5 24 5 24 13 27 13 27 12 27 12 27 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 -178.6205 1.4094 178.8611 60.6185 -62.8262 -179.3351 0.8758 179.4276 -0.8618 -45.911 133.8813 134.2705 -45.9372 -179.1957 1.645 0.6219 -178.5374 179.3564 -1.3726 -0.462 178.8089 -0.3113 178.984 179.908 -0.7967 -134.437 45.4557 45.8471 -134.2601 0.2827 -179.0257 179.9821 0.6737 -179.4272 1.4063 0.6797 -178.4867 179.2319 -1.4391 -0.8753 178.4537 -0.2563 -179.9853 178.8986 -0.8304 179.7387 -0.29 0.4547 -179.5739 -0.2662 -179.9773 179.4596 -0.2515 62.8606 -176.9689 -56.4589 -116.8651 3.3055 123.8154 -179.7274 -0.4385 0.304 179.5929 -0.0625 179.8395 -179.3344 0.5676 0.4271 -179.4749 -179.8607 0.2372 -0.0348 -179.8037 179.133 -0.6359 0.4267 -179.8855 -178.8977 0.7901 -0.4155 179.8874 179.3532 -0.3439 0.2187 179.9157 -179.4684 0.2286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11552 LenP2D= 36193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.94D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00339 0.00495 0.00807 0.01162 0.01547 0.01665 0.01699 0.01821 0.01919 0.01955 0.01973 0.01997 0.02032 0.02044 0.02071 0.02072 0.02077 0.02080 0.02094 0.02101 0.02105 0.02109 0.02116 0.02118 0.02120 0.02131 0.02146 0.02210 0.02381 0.02894 0.07158 0.07257 0.09712 0.10084 0.11704 0.14007 0.14849 0.15787 0.15845 0.15956 0.15987 0.15999 0.16001 0.16002 0.16006 0.16011 0.16013 0.16033 0.16065 0.16092 0.16135 0.20206 0.21956 0.21986 0.21998 0.22977 0.23061 0.23343 0.23496 0.23702 0.24313 0.24695 0.24992 0.25090 0.25161 0.26882 0.27385 0.30389 0.32181 0.33247 0.33647 0.33715 0.33775 0.33921 0.33984 0.34187 0.34373 0.34695 0.34794 0.34904 0.34954 0.34955 0.34977 0.34993 0.35028 0.35072 0.35176 0.35762 0.37927 0.41233 0.41441 0.41661 0.41907 0.42130 0.42934 0.43782 0.45207 0.45327 0.45532 0.45593 0.45774 0.45877 0.46183 0.47279 0.48257 0.50007 0.54201 RFO step: Lambda=-2.62148336D-08. 1 2 0.00125255 0.00000095 0.00000056 0.00000005 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 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 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 3.45274 3.54705 2.59341 2.58471 2.82316 2.68059 2.68696 2.67984 2.82428 2.68793 2.68617 2.68626 2.67539 2.06988 2.67474 2.06613 2.67973 2.87168 2.66683 2.06302 2.66293 2.06969 2.67273 2.07244 2.07082 2.66700 2.07060 2.66403 2.06725 2.09029 2.08574 2.09021 2.67244 2.07082 2.67417 2.07086 2.07072 2.08015 2.08055 2.08080 1.79248 2.08220 2.08307 2.12817 2.07194 2.03498 2.12231 2.12575 2.03229 2.12894 2.12187 2.13150 2.08369 2.06799 2.12545 2.05318 2.10455 2.08015 2.10651 2.09634 2.06765 2.10206 2.11348 2.03562 2.16927 2.07829 2.07386 2.09396 2.11513 2.09644 2.10615 2.08025 2.10290 2.08811 2.09216 2.10195 2.09000 2.09121 2.10751 2.10082 2.07445 2.10784 2.05812 2.11723 1.94098 1.94746 1.94098 1.88166 1.86763 1.88174 2.09887 2.08980 2.09448 2.09943 2.09011 2.09365 2.08469 2.09814 2.10034 1.83556 1.93427 1.93175 1.91028 1.91130 1.93786 3.11127 -0.03155 -3.12128 1.09925 -1.05871 -3.13952 -0.01556 3.14053 -0.01566 0.29198 -2.83194 -2.84630 0.31296 3.13541 -0.00623 -0.00939 3.13216 -3.13717 0.03271 0.00771 -3.10559 0.03091 -3.09075 -3.12923 0.03229 -2.82879 0.30690 0.32734 -2.82015 0.03075 -3.08797 -3.12619 0.03827 -3.13931 0.03314 0.00814 -3.10260 3.13692 -0.00456 -0.01036 3.13135 0.00348 -3.13636 -3.13807 0.00527 3.12549 -0.01495 -0.03591 3.10684 0.00416 3.14087 -3.13919 -0.00248 1.04842 -3.13303 -1.03119 -2.09137 0.01036 2.11220 3.12834 -0.03640 -0.01450 3.10393 -0.00031 -3.13378 3.11341 -0.02006 -0.00575 3.12771 3.14073 -0.00899 0.00003 -3.13269 3.11123 -0.02149 0.00442 -3.13500 -3.13729 0.00648 -0.00613 3.14056 3.12656 -0.00994 0.00392 3.14042 -3.13985 -0.00336 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00004 -0.00002 0.00005 -0.00003 0.00000 0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00003 -0.00007 0.00008 0.00001 0.00006 -0.00055 -0.00041 0.00052 0.00047 0.00046 0.00033 -0.00014 -0.00001 -0.00016 -0.00087 -0.00039 -0.00060 -0.00013 0.00011 0.00010 -0.00014 -0.00016 -0.00016 -0.00015 0.00010 0.00011 0.00030 0.00037 -0.00020 -0.00013 0.00180 0.00175 0.00196 0.00190 0.00030 0.00048 0.00014 0.00031 0.00005 0.00023 0.00010 0.00029 -0.00002 -0.00006 -0.00008 -0.00011 0.00007 0.00010 0.00009 0.00012 -0.00002 -0.00015 -0.00009 -0.00022 0.00005 -0.00005 0.00001 -0.00008 -0.00059 -0.00057 -0.00057 -0.00056 -0.00054 -0.00054 -0.00028 -0.00045 -0.00014 -0.00032 0.00001 0.00003 0.00000 0.00003 -0.00009 -0.00011 0.00001 -0.00002 -0.00005 0.00005 -0.00024 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00003 0.00001 -0.00013 -0.00010 0.00006 0.00002 0.00005 0.00002 3.45273 3.54711 2.59339 2.58461 2.82312 2.68061 2.68694 2.67988 2.82426 2.68801 2.68620 2.68621 2.67536 2.06989 2.67475 2.06614 2.67974 2.87167 2.66683 2.06299 2.66297 2.06968 2.67273 2.07243 2.07084 2.66702 2.07059 2.66405 2.06727 2.09030 2.08575 2.09022 2.67244 2.07083 2.67418 2.07086 2.07072 2.08016 2.08056 2.08080 1.79251 2.08223 2.08312 2.12811 2.07194 2.03499 2.12228 2.12576 2.03219 2.12898 2.12192 2.13149 2.08366 2.06802 2.12545 2.05311 2.10463 2.08014 2.10656 2.09631 2.06768 2.10202 2.11349 2.03561 2.16925 2.07833 2.07379 2.09397 2.11519 2.09643 2.10621 2.08020 2.10287 2.08815 2.09215 2.10196 2.09000 2.09120 2.10750 2.10078 2.07450 2.10781 2.05817 2.11720 1.94097 1.94749 1.94099 1.88166 1.86761 1.88172 2.09885 2.08983 2.09447 2.09944 2.09010 2.09365 2.08470 2.09813 2.10035 1.83551 1.93424 1.93168 1.91036 1.91130 1.93792 3.11073 -0.03196 -3.12076 1.09972 -1.05824 -3.13919 -0.01570 3.14052 -0.01582 0.29111 -2.83233 -2.84691 0.31284 3.13552 -0.00613 -0.00953 3.13200 -3.13733 0.03256 0.00781 -3.10548 0.03121 -3.09039 -3.12944 0.03215 -2.82698 0.30865 0.32930 -2.81825 0.03105 -3.08750 -3.12605 0.03859 -3.13926 0.03337 0.00824 -3.10231 3.13690 -0.00462 -0.01043 3.13123 0.00355 -3.13626 -3.13798 0.00539 3.12547 -0.01509 -0.03600 3.10662 0.00421 3.14082 -3.13918 -0.00256 1.04783 -3.13360 -1.03176 -2.09193 0.00982 2.11166 3.12807 -0.03686 -0.01464 3.10362 -0.00030 -3.13375 3.11341 -0.02003 -0.00584 3.12760 3.14074 -0.00901 -0.00003 -3.13263 3.11099 -0.02162 0.00441 -3.13500 -3.13726 0.00652 -0.00615 3.14057 3.12643 -0.01003 0.00398 3.14043 -3.13980 -0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.006819 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.424938e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 10 21 4 5 4 7 12 8 6 11 15 16 9 22 10 23 13 17 11 24 14 25 14 26 27 18 28 19 29 30 31 32 20 33 20 34 35 36 37 38 1.8271 1.877 1.3724 1.3678 1.494 1.4185 1.4219 1.4181 1.4945 1.4224 1.4215 1.4215 1.4158 1.0953 1.4154 1.0933 1.4181 1.5196 1.4112 1.0917 1.4092 1.0952 1.4143 1.0967 1.0958 1.4113 1.0957 1.4097 1.0939 1.1061 1.1037 1.1061 1.4142 1.0958 1.4151 1.0959 1.0958 1.1008 1.101 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 4 7 2 2 3 2 2 6 5 5 15 3 3 9 4 4 10 7 7 13 1 1 8 5 5 10 3 3 14 9 9 14 12 12 13 6 6 18 6 6 19 9 9 9 30 30 31 15 15 20 16 16 20 18 18 19 1 1 1 36 36 37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 5 7 12 12 3 8 8 6 11 11 15 16 16 9 22 22 10 23 23 13 17 17 8 11 11 10 24 24 14 25 25 14 26 26 13 27 27 18 28 28 19 29 29 30 31 32 31 32 32 20 33 33 20 34 34 19 35 35 36 37 38 37 38 38 102.7018 119.3015 119.3513 121.935 118.7134 116.5959 121.5996 121.7965 116.4414 121.9792 121.5739 122.1257 119.3865 118.4869 121.7796 117.6385 120.582 119.1841 120.6944 120.1116 118.4674 120.4393 121.0932 116.6325 124.2903 119.0772 118.8237 119.9752 121.1878 120.1171 120.6737 119.1897 120.4874 119.6398 119.8722 120.4326 119.7481 119.8176 120.7512 120.3683 118.8574 120.7701 117.9215 121.3085 111.2098 111.581 111.2098 107.8113 107.0074 107.8158 120.2564 119.737 120.0047 120.2884 119.7543 119.9571 119.444 120.2147 120.3407 105.1696 110.8256 110.6811 109.4508 109.5092 111.0313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 10 10 10 5 5 4 4 7 7 12 12 4 4 12 12 4 4 7 7 2 2 3 3 2 2 11 11 2 2 6 6 5 5 16 16 5 5 15 15 3 3 22 22 4 4 23 23 7 7 17 17 7 7 7 13 13 13 1 1 8 8 3 3 25 25 9 9 26 26 6 6 28 28 6 6 29 29 15 15 33 33 16 16 34 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 10 10 21 21 21 4 4 5 5 4 4 4 4 7 7 7 7 12 12 12 12 8 8 8 8 6 6 6 6 11 11 11 11 15 15 15 15 16 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 17 17 17 17 17 17 11 11 11 11 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 11 36 37 38 3 8 6 11 2 8 2 8 9 22 9 22 14 25 14 25 10 23 10 23 15 16 15 16 10 24 10 24 18 28 18 28 19 29 19 29 13 17 13 17 1 11 1 11 14 26 14 26 30 31 32 30 31 32 5 24 5 24 13 27 13 27 12 27 12 27 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 178.2629 -1.8075 -178.8362 62.9824 -60.6593 -179.8812 -0.8915 179.9392 -0.8974 16.7292 -162.2583 -163.0811 17.9314 179.6457 -0.3568 -0.5379 179.4597 -179.7467 1.8743 0.4419 -177.9372 1.7712 -177.0872 -179.2918 1.8499 -162.0776 17.5842 18.7554 -161.5829 1.7618 -176.9279 -179.1174 2.1928 -179.869 1.8987 0.4664 -177.7659 179.7325 -0.261 -0.5934 179.4131 0.1994 -179.7004 -179.7981 0.3021 179.0771 -0.8564 -2.0578 178.0087 0.2384 179.9587 -179.8625 -0.1422 60.0702 -179.5092 -59.0829 -119.8269 0.5937 121.02 179.2409 -2.0858 -0.831 177.8422 -0.0178 -179.5523 178.3852 -1.1493 -0.3297 179.2044 179.9507 -0.5152 0.0015 -179.4896 178.2601 -1.231 0.2531 -179.622 -179.7536 0.3713 -0.351 179.9408 179.1387 -0.5694 0.2249 179.9326 -179.9003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2749999999998 AuxInfo=1/0/N:17,21,20,18,19,14,13,15,16,12,7,11,8,9,6,3,10,5,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:38SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3;s4;s7;s1s8;s5s10;s3;s9;s12s13;s6;s6;s9;s15;s16;s18s19;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.550890 0.000000 5.182054 2.429022 0.000000 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4.423126 8.618671 9.728019 9.732878 1.411318 2.821337 8.957924 0.000000 7.855529 4.228473 6.362242 5.595388 3.819649 2.461399 6.004201 6.488484 7.100872 6.231461 4.989933 7.725863 8.335465 8.604086 2.820986 1.409745 7.207395 2.443356 0.000000 8.053225 5.087862 7.396608 6.442663 4.344959 2.850699 7.168130 7.126920 8.338445 6.609972 5.246467 8.758471 9.555884 9.737672 2.450121 2.449944 8.493139 1.414194 1.415109 0.000000 1.877016 5.451379 6.717546 5.328648 4.522179 5.365246 7.819745 4.224535 9.135839 2.893039 3.107263 7.185997 9.461849 8.584429 5.185109 6.729905 10.341119 6.415646 7.716558 7.588083 0.000000 6.708223 2.439462 2.157185 2.679536 3.706873 4.260871 1.095333 4.064830 2.186786 4.974137 4.835132 3.424528 3.436735 3.905594 5.593204 3.909453 2.767385 6.433862 5.038800 6.207833 7.750858 0.000000 2.866963 3.421992 2.783194 2.188461 3.877572 5.370562 4.156005 1.093348 5.151873 2.179808 3.430542 2.721971 5.096674 4.058808 6.274845 6.159536 6.583574 7.651793 7.556069 8.218040 4.610144 4.651627 0.000000 3.060851 3.417542 5.375535 3.883328 2.183272 2.770138 6.157916 3.436648 7.563950 2.186091 1.091701 6.280356 8.210626 7.652035 2.715163 4.143494 8.554744 4.050033 5.117150 5.086623 2.604747 5.814638 4.349465 0.000000 4.887511 4.111433 2.193208 2.790167 5.064085 6.447770 3.444441 2.725063 3.942383 4.069293 5.079170 1.095230 3.436060 2.165794 7.614051 6.835769 5.461980 8.889161 8.230759 9.167257 6.633672 4.336372 2.118281 6.097110 0.000000 8.941424 6.148035 3.935709 5.429277 7.505106 8.411282 3.431424 6.310821 2.179861 7.689363 8.218621 3.441462 1.096688 2.179038 9.776805 8.106072 2.767186 10.721951 9.223203 10.480629 10.534094 4.349835 6.107856 9.306667 4.335444 0.000000 7.344374 5.853836 3.444945 4.719020 7.056257 8.277377 3.906363 5.078790 3.449057 6.476753 7.357721 2.172330 2.177743 1.095833 9.568962 8.341170 4.734529 10.728672 9.648258 10.771336 9.106166 5.001357 4.525486 8.420714 2.487125 2.505479 0.000000 5.076633 4.101233 6.440800 5.060076 2.788868 2.189969 6.822385 5.071829 8.218883 4.065359 2.726157 7.607578 9.143320 8.874184 1.095714 3.443224 8.897279 2.164507 3.916211 3.434162 4.322257 6.160864 6.085631 2.117011 7.667854 10.208648 9.778538 0.000000 6.763445 2.450010 4.275263 3.719178 2.688168 2.161878 3.919817 4.838206 5.043970 4.979202 4.074690 5.611389 6.208131 6.442629 3.425125 1.093941 5.360613 3.915062 2.187890 3.449245 7.132787 3.058065 5.826244 4.644116 6.182941 7.122621 7.480088 4.336972 0.000000 9.199083 5.247814 4.216446 5.257079 6.475317 6.869726 2.872521 6.515087 2.179233 7.585832 7.574552 4.874977 3.288989 4.502562 8.106776 6.291151 1.106133 8.746609 7.096858 8.302673 10.374750 2.830973 6.816111 8.550815 5.955432 3.533468 5.407965 8.717483 5.428964 0.000000 9.932235 6.186227 4.657314 5.969558 7.513812 8.033690 3.468929 7.176546 2.182049 8.395759 8.548673 4.887107 2.664590 4.075876 9.367902 7.408941 1.103728 10.055198 8.260632 9.563716 11.274139 3.838514 7.308037 9.579654 5.958914 2.410892 4.760218 9.987787 6.417907 1.785675 0.000000 9.351601 5.120819 4.214531 5.254314 6.367267 6.661448 2.865983 6.613817 2.179202 7.661982 7.559488 4.875272 3.295787 4.506309 7.994778 5.858900 1.106092 8.561062 6.610473 7.954372 10.487916 2.816008 6.995265 8.521837 5.946948 3.543606 5.409985 8.727859 4.846488 1.778398 1.785692 0.000000 7.534210 5.851992 8.278934 7.058932 4.724062 3.451635 8.337565 7.352882 9.641070 6.472380 5.079713 9.572233 10.756637 10.723178 2.174149 3.917111 10.002958 1.095833 3.438286 2.179618 6.619184 7.468001 8.413356 4.514070 9.787519 11.760201 11.705108 2.483796 5.010771 9.748878 11.102634 9.626449 0.000000 8.791020 4.865501 6.759633 6.197096 4.689924 3.450760 6.212764 7.224158 7.149148 7.112035 5.940809 8.105563 8.427169 8.843595 3.916830 2.172938 7.056876 3.437875 1.095852 2.179946 8.746333 5.229909 8.259190 6.145513 8.704170 9.230095 9.893767 5.012041 2.522121 6.974677 8.055145 6.331401 4.346306 0.000000 9.101046 6.155191 8.423991 7.517170 5.440712 3.946477 8.113539 8.222274 9.222406 7.693348 6.319485 9.794180 10.478705 10.730167 3.443327 3.443702 9.255602 2.181827 2.184000 1.095779 8.541840 7.120724 9.313142 6.098325 10.231799 11.367002 11.773517 4.336399 4.359108 9.035001 10.303143 8.652963 2.513649 2.515852 0.000000 2.411681 6.500157 7.602574 6.272239 5.614790 6.459754 8.765073 5.066681 10.043873 3.831530 4.195883 7.939556 10.276996 9.316385 6.219255 7.827043 11.294402 7.400949 8.793922 8.613778 1.100766 8.757984 5.276801 3.694393 7.287757 11.329811 9.748471 5.307638 8.228927 11.334874 12.197586 11.484590 7.517159 9.829177 9.538985 0.000000 2.490939 5.399214 6.857669 5.434287 4.372155 5.059436 7.919238 4.472474 9.259361 3.114379 3.033071 7.388741 9.636388 8.795181 4.839602 6.369478 10.432587 5.993630 7.283392 7.128053 1.100982 7.798027 4.985031 2.362935 6.868531 10.717235 9.347722 4.053872 6.811681 10.531468 11.385531 10.468448 6.197176 8.296028 8.050780 1.797493 0.000000 2.489074 5.365703 6.822863 5.401560 4.342145 5.031717 7.799734 4.437005 9.146100 3.091116 3.019359 7.441997 9.593184 8.829645 4.678474 6.444938 10.257337 5.866637 7.351994 7.112310 1.101113 7.615805 4.936139 2.399911 7.013083 10.672179 9.433630 3.713870 6.949158 10.176868 11.227707 10.411089 5.991015 8.415489 8.038331 1.798248 1.815145 0.000000 0.2979066 0.1912390 0.1179302 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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11537 LenP2D= 36065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.31D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1185.52421974651 -1185.64651503403 -0.122295287520 -1185.85641414174 -0.209899107705 -1185.85654428838 -0.000130146643 -1185.87417034127 -0.017626052894 -1185.87561950914 -0.001449167869 -1185.87571793453 -0.000098425387 -1185.87573013024 -0.000012195712 -1185.87579343496 -0.000063304714 -1185.87579337281 0.000000062146 -1185.87579380148 -0.000000428668 -1185.87579401275 -0.000000211271 -1185.87579404117 -0.000000028419 -1185.87579404197 -0.000000000803 -1185.87579404207 -0.000000000096 -1185.87579404208 -0.000000000018 -1185.87579404209 -0.000000000004 -1185.87579404 17 1.181659129120e+03 -5.952048769874e+03 1.996332640721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.88196071e-01 -5.03748959e-01 -2.56301542e-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 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024721218 -0.031080811 -0.002694324 0.000563475 0.008042061 -0.003371016 -0.012252770 -0.006812880 -0.000358770 0.002034789 0.001553308 -0.000273997 0.000404350 0.002391068 -0.000955072 0.008621234 -0.008877989 -0.000105903 -0.000297884 0.003064990 0.000435203 0.009359017 0.008692935 0.003856457 0.000624570 0.004497827 -0.003522826 -0.002448311 -0.000014426 0.000995831 -0.006914857 0.009372246 0.003488043 0.001032110 -0.005774834 0.001030015 0.004035772 0.000753886 0.000884417 0.007557564 -0.005792068 0.007505731 -0.002663304 -0.005460022 0.000760576 0.006787336 0.004135866 -0.003775318 0.002883156 0.009849560 -0.005992302 -0.008364377 -0.001979800 0.006115037 0.002246304 0.007742099 -0.005538844 -0.008831076 0.006616854 0.001046077 -0.024696880 -0.003349799 -0.001919627 -0.002932212 0.000818783 -0.001779538 0.001921935 -0.002157078 -0.000930411 -0.004301378 -0.001452879 -0.001016450 -0.001882555 -0.003883426 0.002783061 0.005052600 0.002829941 -0.000228748 0.003017751 -0.001934751 0.003114877 0.000428991 -0.003993545 0.002720656 0.002508203 -0.000930884 -0.000828414 -0.002558602 0.003581488 0.000211995 0.004323358 0.000009851 0.001449568 -0.001416349 0.000010058 -0.004480923 -0.003882242 -0.000625150 0.003129853 -0.000013067 0.003991862 -0.002661497 -0.003791480 0.003308262 0.000324844 0.002144377 -0.000730536 0.000078690 -0.001181559 0.002270391 -0.003544309 -0.001839206 0.001317545 0.004047360 0.031080811 0.006033097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.89038552784 -1185.89039908900 -0.000013561157 -1185.89039883647 0.000000252530 -1185.89039917861 -0.000000342143 -1185.89039919100 -0.000000012393 -1185.89039919450 -0.000000003500 -1185.89039919480 -0.000000000297 -1185.89039919485 -0.000000000047 -1185.89039919484 0.000000000005 -1185.89039919 9 1.180673186937e+03 -5.921762544030e+03 1.981745699522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 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 -88.102712 -13.990837 -9.956527 -9.951064 -9.949416 -9.935416 -9.917458 -9.916933 -9.915361 -9.912793 -9.911870 -9.909591 -9.908790 -9.908374 -9.906031 -9.903188 -9.902411 -9.900815 -9.900740 -9.893349 -9.888075 -7.703824 -5.727279 -5.721842 -5.712978 -0.868621 -0.781098 -0.774534 -0.766067 -0.725031 -0.704761 -0.694770 -0.678093 -0.674300 -0.656600 -0.619963 -0.612009 -0.586863 -0.568378 -0.545094 -0.534669 -0.514999 -0.508920 -0.472051 -0.456199 -0.449695 -0.444726 -0.423496 -0.404802 -0.402341 -0.399556 -0.396542 -0.391313 -0.381895 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57.408644 57.406789 57.409906 57.401323 57.399850 57.394614 57.399844 57.402181 57.396722 57.397282 57.391677 57.387845 57.380169 57.381666 80.069907 495.283784 1.180673186937D+03 PT11511S 2017-10-17T15:18:39.000+02:00 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 S N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.263868 -0.041905 0.369868 0.019232 0.003624 0.349981 -0.525114 -0.342313 0.469229 -0.149933 -0.293275 -0.421707 -0.445316 -0.218407 -0.408905 -0.394302 -0.829162 -0.237499 -0.230289 -0.240604 -0.897171 0.257754 0.268817 0.263153 0.250400 0.239007 0.227622 0.246603 0.255472 0.235244 0.223243 0.230985 0.229638 0.230307 0.232286 0.270960 0.271228 0.267380 0.00000 -9.93542 -9.91746 -9.91693 -9.91536 -9.91279 -9.91187 -9.90959 -9.90879 -9.90837 -9.90603 -9.90319 -9.90241 -9.90081 -9.90074 -9.89335 -9.88807 -7.70382 -5.72728 -5.72184 -5.71298 -0.86862 -0.78110 -0.77453 -0.76607 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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 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1.17438 0.81401 0.75091 0.55544 0.90685 0.91316 0.79376 0.06061 0.17402 0.23164 1.17439 0.81397 0.75439 0.56122 0.94946 0.88623 0.77149 0.16990 0.07993 0.21327 1.17420 0.81430 0.72315 0.73427 0.93217 0.87374 0.92489 0.25028 0.15757 0.22954 1.17441 0.81411 0.75349 0.52975 0.92689 0.89322 0.78549 0.15573 -0.00054 0.21403 1.17441 0.81412 0.75421 0.53153 0.90611 0.91580 0.78321 -0.03540 0.15902 0.22860 1.17443 0.81415 0.75653 0.53144 0.91863 0.90361 0.77638 0.07118 0.09552 0.19769 1.17426 0.81437 0.72418 0.81866 0.79034 0.95213 0.95568 0.13412 0.25207 0.24486 0.51097 0.21347 0.51409 0.24470 0.51666 0.24631 0.51828 0.25803 0.51652 0.25126 0.51646 0.26002 0.51878 0.26400 0.51105 0.21397 0.50791 0.25893 0.51146 0.26806 0.50793 0.26024 0.51634 0.25916 0.51608 0.25740 0.51588 0.25517 0.50508 0.22952 0.50683 0.22483 0.50666 0.22569 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 S N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.205670 -0.090366 0.348489 0.045056 0.030309 0.333567 -0.503131 -0.301854 0.446797 -0.156709 -0.259751 -0.386251 -0.428779 -0.233758 -0.374762 -0.374256 -0.814108 -0.246578 -0.231615 -0.239554 -0.860667 0.275564 0.241204 0.237025 0.223689 0.232225 0.223518 0.217219 0.274978 0.233166 0.220480 0.231830 0.224501 0.226515 0.228945 0.265405 0.268338 0.267648 0.00000 -6.84210575e-01 -3.26010564e-01 1.10261852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7391 -0.8286 0.2803 1.9467 -107.3746 -114.4290 -137.5532 8.8967 -3.6835 -2.8998 12.4110 5.3566 -17.7676 8.8967 -3.6835 -2.8998 -13.8765 111.0979 -30.8855 -39.5096 25.7551 -1.6955 -6.7293 38.8166 -14.1970 18.3969 -6424.7377 -4417.9739 -307.9225 -224.4472 -96.3148 -63.8574 173.3689 33.3311 274.8776 -1657.2425 -1349.3015 -858.8325 62.2834 8.3266 -62.1881 0 -1185.8903992 5.029E-9 1.147E-5 9.2272562,3.98252,-13.2097762,6.61448,-2.738605,-2.155953 C01 [X(C19H17N1S1)] -0.6842106 -0.3260106 0.1102619 @ -0.000008125 -0.000008282 -0.000001909 -0.000038028 0.000003836 0.000008318 -0.000007670 -0.000002037 0.000023269 0.000013862 -0.000000297 -0.000043178 0.000041277 0.000021758 0.000004205 0.000018940 0.000023177 -0.000011041 0.000015609 0.000018550 0.000006899 0.000010170 -0.000002710 0.000003439 -0.000012211 -0.000004121 -0.000004017 0.000002974 0.000010887 -0.000006461 -0.000020959 -0.000041600 0.000007339 -0.000032793 -0.000006789 0.000001165 0.000010975 0.000002767 -0.000000988 0.000015685 0.000016815 -0.000000064 -0.000014966 -0.000003512 0.000007076 0.000003422 -0.000025254 0.000009184 -0.000003755 -0.000004883 0.000006978 -0.000005860 -0.000005652 -0.000002621 -0.000003762 0.000002651 0.000002273 -0.000004899 -0.000000448 0.000002509 0.000004643 0.000001954 -0.000008126 -0.000006736 -0.000001167 -0.000003530 0.000001798 -0.000002073 0.000005618 0.000015118 -0.000004593 -0.000011366 0.000004669 0.000000496 -0.000000310 -0.000001020 0.000000157 0.000000116 0.000004214 0.000001633 -0.000004667 -0.000000684 0.000008239 0.000002965 0.000002161 0.000003098 -0.000000404 -0.000007131 0.000001763 0.000002630 0.000001465 0.000004628 0.000004603 -0.000000747 0.000004929 -0.000003597 -0.000003910 -0.000000980 0.000002902 -0.000000118 0.000000073 0.000001220 -0.000003737 -0.000002977 0.000002346 0.000003512 -0.000009002 0.000002116 0.000002708 -0.000001242 -0.000007153 0.000003909 0.000000210 0.000002265 274.2749999999998 AuxInfo=1/0/N:17,21,20,18,19,14,13,15,16,12,7,11,8,9,6,3,10,5,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:38SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3;s4;s7;s1s8;s5s10;s3;s9;s12s13;s6;s6;s9;s15;s16;s18s19;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000189416 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H17NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2749999999998 0 1 AuxInfo=1/0/N:17,21,20,18,19,14,13,15,16,12,7,11,8,9,6,3,10,5,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:38SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3;s4;s7;s1s8;s5s10;s3;s9;s12s13;s6;s6;s9;s15;s16;s18s19;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19203.inp" -scrdir="/scratch/" chk=000189416-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 000189416 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000111 0.000033 0.088734 0.023814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.155047e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.4532281094 252 584 252 77 77 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 38 38 38 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 0 274.2749999999998 AuxInfo=1/0/N:17,21,20,18,19,14,13,15,16,12,7,11,8,9,6,3,10,5,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:38SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3;s4;s7;s1s8;s5s10;s3;s9;s12s13;s6;s6;s9;s15;s16;s18s19;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.652940 0.000000 5.306639 2.439483 0.000000 4.099418 1.372372 1.493951 0.000000 4.167462 1.367768 3.706935 2.364636 0.000000 5.415680 2.434119 4.867239 3.707112 1.494544 0.000000 6.555019 2.826483 1.418508 2.514268 4.186231 5.006883 0.000000 2.767720 2.435971 2.544701 1.418109 2.784930 4.278480 3.800387 0.000000 7.762364 4.235244 2.476253 3.829815 5.597369 6.358090 1.415753 5.003493 0.000000 1.827112 2.828419 3.828952 2.443753 2.439320 3.824023 4.945110 1.415413 6.248162 0.000000 2.869711 2.440228 4.285817 2.792810 1.422393 2.546178 5.104722 2.436481 6.502634 1.411226 0.000000 5.541872 3.738668 1.421879 2.549681 4.896313 6.163374 2.443749 3.016780 2.847586 4.421512 5.206403 0.000000 7.901266 5.079206 2.839037 4.332596 6.429116 7.382172 2.434979 5.237445 1.418052 6.605506 7.122276 2.450544 0.000000 6.909652 4.879754 2.453206 3.834793 6.136071 7.297019 2.810573 4.416903 2.458931 5.825447 6.569720 1.409161 1.414347 0.000000 5.706497 3.732452 6.161520 4.896636 2.552190 1.421461 6.356985 5.201895 7.716796 4.420034 3.020971 7.422286 8.739939 8.609634 0.000000 6.642687 2.826343 5.011602 4.190150 2.517801 1.421505 4.797174 5.100518 6.000247 4.943504 3.804715 6.365443 7.158726 7.310830 2.443098 0.000000 9.086043 5.157229 3.864068 5.059543 6.463179 6.943680 2.548246 6.333112 1.519630 7.481917 7.542896 4.367184 2.558492 3.857418 8.269403 6.331522 0.000000 7.083213 4.881975 7.303526 6.143535 3.843741 2.462496 7.311513 6.569908 8.601028 5.826497 4.423126 8.618671 9.728019 9.732878 1.411318 2.821337 8.957924 0.000000 7.855529 4.228473 6.362242 5.595388 3.819649 2.461399 6.004201 6.488484 7.100872 6.231460 4.989933 7.725863 8.335465 8.604086 2.820985 1.409745 7.207396 2.443355 0.000000 8.053226 5.087862 7.396608 6.442664 4.344959 2.850699 7.168130 7.126921 8.338445 6.609972 5.246467 8.758472 9.555885 9.737672 2.450121 2.449945 8.493140 1.414194 1.415109 0.000000 1.877016 5.451379 6.717546 5.328648 4.522179 5.365245 7.819745 4.224535 9.135839 2.893038 3.107263 7.185997 9.461848 8.584429 5.185109 6.729905 10.341119 6.415646 7.716558 7.588083 0.000000 6.708223 2.439462 2.157185 2.679537 3.706873 4.260871 1.095333 4.064830 2.186787 4.974137 4.835132 3.424529 3.436735 3.905594 5.593204 3.909453 2.767385 6.433862 5.038799 6.207833 7.750859 0.000000 2.866963 3.421992 2.783193 2.188461 3.877571 5.370562 4.156005 1.093348 5.151872 2.179808 3.430542 2.721971 5.096673 4.058807 6.274846 6.159536 6.583574 7.651793 7.556069 8.218040 4.610144 4.651627 0.000000 3.060851 3.417542 5.375535 3.883328 2.183272 2.770138 6.157916 3.436648 7.563950 2.186090 1.091701 6.280356 8.210626 7.652035 2.715163 4.143495 8.554745 4.050034 5.117150 5.086623 2.604747 5.814638 4.349465 0.000000 4.887512 4.111434 2.193208 2.790167 5.064085 6.447771 3.444441 2.725063 3.942382 4.069294 5.079171 1.095230 3.436059 2.165793 7.614052 6.835769 5.461980 8.889161 8.230759 9.167258 6.633672 4.336372 2.118282 6.097110 0.000000 8.941424 6.148035 3.935709 5.429276 7.505106 8.411282 3.431424 6.310821 2.179861 7.689363 8.218621 3.441462 1.096688 2.179038 9.776805 8.106072 2.767186 10.721950 9.223203 10.480629 10.534093 4.349835 6.107856 9.306667 4.335444 0.000000 7.344374 5.853836 3.444945 4.719020 7.056257 8.277378 3.906363 5.078789 3.449056 6.476753 7.357721 2.172330 2.177742 1.095833 9.568962 8.341170 4.734529 10.728672 9.648258 10.771336 9.106166 5.001358 4.525486 8.420714 2.487125 2.505479 0.000000 5.076633 4.101232 6.440800 5.060076 2.788867 2.189969 6.822384 5.071829 8.218883 4.065359 2.726157 7.607578 9.143319 8.874184 1.095714 3.443224 8.897279 2.164507 3.916211 3.434161 4.322257 6.160864 6.085631 2.117012 7.667854 10.208647 9.778538 0.000000 6.763445 2.450009 4.275262 3.719178 2.688168 2.161879 3.919817 4.838205 5.043970 4.979202 4.074690 5.611388 6.208131 6.442628 3.425125 1.093942 5.360614 3.915062 2.187890 3.449246 7.132787 3.058064 5.826243 4.644116 6.182940 7.122620 7.480087 4.336972 0.000000 9.199084 5.247814 4.216446 5.257079 6.475318 6.869727 2.872521 6.515087 2.179234 7.585832 7.574552 4.874977 3.288989 4.502561 8.106777 6.291151 1.106133 8.746609 7.096859 8.302674 10.374750 2.830974 6.816110 8.550816 5.955432 3.533467 5.407964 8.717483 5.428964 0.000000 9.932235 6.186227 4.657314 5.969557 7.513812 8.033690 3.468928 7.176546 2.182049 8.395759 8.548673 4.887107 2.664591 4.075876 9.367902 7.408940 1.103727 10.055197 8.260632 9.563716 11.274139 3.838514 7.308037 9.579654 5.958914 2.410892 4.760218 9.987786 6.417906 1.785675 0.000000 9.351601 5.120819 4.214530 5.254313 6.367267 6.661449 2.865983 6.613816 2.179202 7.661981 7.559488 4.875272 3.295787 4.506309 7.994778 5.858900 1.106092 8.561062 6.610473 7.954372 10.487915 2.816008 6.995264 8.521837 5.946948 3.543606 5.409984 8.727859 4.846488 1.778398 1.785691 0.000000 7.534211 5.851991 8.278933 7.058932 4.724062 3.451634 8.337564 7.352882 9.641070 6.472379 5.079712 9.572233 10.756636 10.723178 2.174148 3.917110 10.002958 1.095832 3.438285 2.179618 6.619184 7.468000 8.413355 4.514071 9.787519 11.760200 11.705107 2.483795 5.010771 9.748877 11.102633 9.626448 0.000000 8.791020 4.865500 6.759632 6.197096 4.689924 3.450759 6.212763 7.224158 7.149148 7.112034 5.940809 8.105562 8.427169 8.843594 3.916830 2.172937 7.056876 3.437875 1.095852 2.179947 8.746333 5.229909 8.259189 6.145513 8.704170 9.230094 9.893766 5.012041 2.522122 6.974677 8.055144 6.331401 4.346306 0.000000 9.101046 6.155190 8.423991 7.517170 5.440712 3.946477 8.113538 8.222274 9.222406 7.693347 6.319484 9.794180 10.478704 10.730166 3.443327 3.443702 9.255602 2.181827 2.183999 1.095779 8.541839 7.120723 9.313141 6.098325 10.231798 11.367001 11.773516 4.336398 4.359108 9.035001 10.303142 8.652962 2.513649 2.515852 0.000000 2.411681 6.500157 7.602573 6.272240 5.614790 6.459754 8.765073 5.066682 10.043873 3.831530 4.195883 7.939555 10.276995 9.316385 6.219255 7.827044 11.294403 7.400949 8.793921 8.613778 1.100766 8.757985 5.276801 3.694393 7.287758 11.329811 9.748471 5.307639 8.228926 11.334874 12.197586 11.484590 7.517159 9.829176 9.538984 0.000000 2.490939 5.399215 6.857669 5.434287 4.372155 5.059436 7.919239 4.472475 9.259361 3.114379 3.033071 7.388741 9.636388 8.795181 4.839602 6.369478 10.432587 5.993630 7.283392 7.128054 1.100982 7.798027 4.985031 2.362935 6.868531 10.717235 9.347722 4.053872 6.811681 10.531468 11.385531 10.468448 6.197177 8.296028 8.050780 1.797493 0.000000 2.489075 5.365703 6.822863 5.401561 4.342145 5.031716 7.799735 4.437005 9.146100 3.091116 3.019359 7.441997 9.593184 8.829645 4.678474 6.444938 10.257338 5.866637 7.351994 7.112310 1.101114 7.615806 4.936140 2.399911 7.013084 10.672179 9.433631 3.713870 6.949158 10.176868 11.227707 10.411089 5.991015 8.415488 8.038331 1.798249 1.815145 0.000000 C19H17NS 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 0 274.2749999999998 AuxInfo=1/0/N:17,21,20,18,19,14,13,15,16,12,7,11,8,9,6,3,10,5,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:38SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3;s4;s7;s1s8;s5s10;s3;s9;s12s13;s6;s6;s9;s15;s16;s18s19;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2979065 0.1912390 0.1179302 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= 13530 NPrTT= 68387 LenC2= 11537 LenP2D= 36065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.31D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1185.55924408464 -1185.66594701012 -0.106702925477 -1185.86774763996 -0.201800629846 -1185.86835225412 -0.000604614160 -1185.88808118395 -0.019728929829 -1185.89022204566 -0.002140861710 -1185.89034862115 -0.000126575489 -1185.89036555128 -0.000016930127 -1185.89036825173 -0.000002700453 -1185.89036385493 0.000004396808 -1185.89036407971 -0.000000224786 -1185.89036399819 0.000000081526 -1185.89036426247 -0.000000264281 -1185.89036427596 -0.000000013491 -1185.89036427629 -0.000000000331 -1185.89036427633 -0.000000000045 -1185.89036427633 0.000000000007 -1185.89036428 17 1.180673390522e+03 -5.921762875793e+03 1.981745892885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227712. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 7.56D+02 1.30D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.73D+02 2.26D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 9.14D-01 9.47D-02. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.65D-04 1.60D-03. 83 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 8.11D-08 2.63D-05. 16 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 7.84D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.72D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.545 0.955 305.906 11.558 -1.688 103.268 612.393 0.348 599.651 35.256 -3.366 167.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3310S 2017-10-17T15:32:35.000+02:00 -88.10271 -13.99083 -9.95652 -9.95107 -9.94941 -9.93542 -9.91746 -9.91694 -9.91536 -9.91279 -9.91186 -9.90959 -9.90879 -9.90837 -9.90603 -9.90318 -9.90241 -9.90081 -9.90073 -9.89334 -9.88808 -7.70382 -5.72727 -5.72184 -5.71297 -0.86862 -0.78109 -0.77453 -0.76607 -0.72503 -0.70476 -0.69477 -0.67809 -0.67430 -0.65660 -0.61996 -0.61201 -0.58686 -0.56838 -0.54509 -0.53467 -0.51500 -0.50892 -0.47205 -0.45620 -0.44969 -0.44472 -0.42350 -0.40480 -0.40234 -0.39956 -0.39654 -0.39131 -0.38190 -0.37740 -0.37331 -0.36934 -0.36488 -0.35891 -0.35571 -0.33873 -0.33434 -0.32889 -0.31336 -0.31202 -0.30092 -0.29909 -0.29474 -0.29131 -0.28413 -0.26525 -0.22731 -0.21901 -0.21483 -0.20434 -0.20246 -0.19940 -0.07679 -0.07105 -0.03733 -0.03237 -0.01985 -0.00829 0.00344 0.01954 0.07122 0.07809 0.09267 0.09867 0.10340 0.10737 0.11964 0.12350 0.12837 0.13255 0.13975 0.14163 0.14526 0.14891 0.15194 0.15320 0.16217 0.18066 0.18445 0.18599 0.18933 0.20307 0.20690 0.21274 0.21601 0.21986 0.22821 0.23229 0.23344 0.24756 0.24884 0.25280 0.26205 0.26240 0.26704 0.27123 0.27881 0.28171 0.28374 0.29786 0.29843 0.31240 0.31386 0.31797 0.32642 0.33006 0.33157 0.33892 0.34543 0.35323 0.35681 0.36364 0.36692 0.37337 0.37952 0.38381 0.38704 0.39758 0.40066 0.40498 0.40708 0.40833 0.41015 0.41682 0.42176 0.42460 0.42987 0.43485 0.43696 0.44492 0.44602 0.45746 0.46103 0.48209 0.48529 0.49200 0.49858 0.51107 0.51920 0.53326 0.55270 0.55852 0.57331 0.58470 0.58942 0.60459 0.60550 0.61745 0.62878 0.63829 0.64701 0.65081 0.65782 0.66861 0.67389 0.69498 0.70599 0.72423 0.73569 0.75687 0.78633 0.80127 0.82498 0.84517 0.88634 0.89431 0.91335 0.92061 0.93838 0.95160 0.95211 0.95293 0.97286 0.98419 0.99718 1.00033 1.03445 1.04632 1.05748 1.06079 1.06531 1.06924 1.07860 1.09340 1.10809 1.12054 1.14374 1.15938 1.18136 1.21051 1.22238 1.24457 1.26285 1.26808 1.28498 1.31713 1.34113 1.36353 1.41539 1.46987 1.48530 1.50728 5.11394 5.13196 5.22447 7.45798 22.26925 22.40309 22.46269 22.52419 22.53414 22.55038 22.55785 22.55977 22.61666 22.62793 22.65300 22.68135 22.68654 22.70446 22.71924 22.73305 22.76516 22.78824 22.80130 31.57223 191.71642 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 S N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.205535 -0.090517 0.348439 0.045369 0.030289 0.333538 -0.503233 -0.301827 0.446965 -0.156561 -0.259945 -0.386305 -0.428860 -0.233802 -0.374810 -0.374093 -0.814210 -0.246594 -0.231690 -0.239518 -0.860693 0.275618 0.241226 0.237093 0.223714 0.232212 0.223538 0.217278 0.274914 0.233188 0.220487 0.231850 0.224495 0.226560 0.228930 0.265415 0.268353 0.267651 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 S N C C C C C C C C C C C C C C C C C C C 0.205535 -0.090517 0.348439 0.045369 0.030289 0.333538 -0.227615 -0.060602 0.446965 -0.156561 -0.022852 -0.162591 -0.196648 -0.010264 -0.157531 -0.099178 -0.128684 -0.022098 -0.005129 -0.010588 -0.059274 0.00000 7.40015813e-01 1.83448067e-01 7.21356841e-02 3.42545451e+02 9.54598572e-01 3.05905939e+02 1.15579071e+01 -1.68831139e+00 1.03268305e+02 -32.1384 -6.2447 -2.9860 0.0016 0.0019 0.0021 2.2550 21.5754 30.2594 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.0908 21.4729 30.2308 38.0239 60.8374 63.9848 99.6973 99.8669 170.9155 184.2303 199.9417 209.3824 218.9122 232.1854 249.6456 267.3957 304.4017 357.6501 383.6427 403.2049 424.9726 442.2073 465.0335 501.5070 515.9323 554.6731 581.9847 615.3727 628.8393 645.7308 651.2489 669.4570 698.4972 705.1315 735.2887 752.2680 782.1919 795.0888 800.8901 850.5117 860.0631 872.6170 890.9555 901.5798 932.4009 942.3638 953.8497 967.5364 981.2423 981.7329 985.6738 989.6217 990.8320 997.9687 1002.6184 1023.3682 1050.6182 1055.3236 1080.8623 1100.2510 1116.2271 1124.0693 1171.4318 1186.2002 1190.3174 1199.4583 1257.5434 1298.1127 1304.6667 1315.1505 1322.4569 1345.8383 1362.6918 1380.6414 1387.1038 1393.9678 1396.9722 1434.4899 1441.4560 1453.9973 1462.6292 1469.1506 1473.2063 1486.3563 1489.0043 1536.9676 1557.0515 1588.0286 1595.9829 1612.2938 1614.7625 2977.6444 3008.8720 3057.3514 3083.5489 3120.6486 3122.8634 3127.0936 3131.2721 3135.6272 3136.0929 3144.1840 3145.5563 3155.8143 3159.0209 3161.7850 3170.8149 3176.1891 1.0272 3.6482 3.6584 3.4904 5.2218 6.1044 4.3865 4.3939 3.1503 3.8464 2.5708 3.0368 3.8554 1.6041 4.7387 5.4586 5.2948 3.9515 5.3374 2.8640 3.6959 3.9526 3.8784 4.2843 4.9038 5.0322 4.3649 6.4453 7.3376 7.3114 3.9011 7.2381 1.6886 1.8583 2.7504 7.1779 1.8385 3.8818 1.9848 1.3708 1.6329 1.5070 4.0761 1.3262 1.4580 1.4514 6.1056 1.1798 1.3925 1.4351 2.9068 4.3865 1.3569 2.0246 1.3414 2.5878 1.6152 2.3576 1.5758 1.5447 1.8838 2.1503 1.0579 1.1355 1.1260 1.9014 2.0090 1.5159 2.2143 2.3656 2.6134 1.2188 3.3782 4.6568 2.9340 3.4875 1.5410 2.7211 2.5196 1.0528 1.0689 1.0459 1.4322 2.3517 1.9353 8.6618 4.7586 6.2617 5.6995 6.1105 6.4743 1.0369 1.0291 1.0976 1.0990 1.0861 1.0846 1.1064 1.0880 1.0913 1.1021 1.0936 1.0913 1.0982 1.0970 1.0921 1.0981 1.0906 0.0006 0.0010 0.0020 0.0030 0.0114 0.0147 0.0257 0.0258 0.0542 0.0769 0.0606 0.0784 0.1089 0.0510 0.1740 0.2300 0.2891 0.2978 0.4628 0.2743 0.3933 0.4554 0.4942 0.6349 0.7691 0.9122 0.8711 1.4380 1.7096 1.7962 0.9748 1.9113 0.4854 0.5444 0.8761 2.3933 0.6627 1.4458 0.7501 0.5842 0.7117 0.6761 1.9064 0.6352 0.7468 0.7594 3.2730 0.6507 0.7900 0.8149 1.6639 2.5311 0.7849 1.1880 0.7944 1.5968 1.0505 1.5470 1.0846 1.1017 1.3829 1.6008 0.8553 0.9414 0.9400 1.6117 1.8719 1.5050 2.2207 2.4107 2.6929 1.3007 3.6960 5.2300 3.3260 3.9927 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