Gaussian 09 GINC-KIMIK2027 CBGUSER 000021730 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.2388999999999 0 1 AuxInfo=1/0/N:8,9,12,13,18,17,15,14,10,4,5,16,7,6,11,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:40SNNCCC3C3CCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s5;s3s6;s3s7;s2;s2;s7;s11;s1s14;s15s16;s1;s4;s5;s8;s8;s8;s9;s9;s9;s10;s3;s14;s12;s12;s12;s13;s13;s13;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4020.inp" -scrdir="/scratch/" chk=000021730.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000021730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 14 14 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 16 18 5 12 13 10 11 28 5 6 8 19 9 20 7 10 11 14 21 22 23 24 25 26 27 15 30 31 32 33 34 35 16 29 17 36 17 37 38 39 40 1.7851 1.8146 1.4677 1.4606 1.4606 1.3691 1.3767 1.0107 1.5734 1.4772 1.5553 1.0971 1.5331 1.1001 1.4229 1.3759 1.3966 1.409 1.0948 1.0969 1.0934 1.0953 1.0954 1.093 1.0811 1.3994 1.0943 1.0961 1.0971 1.0973 1.0964 1.0933 1.3997 1.0868 1.3978 1.0849 1.3934 1.0882 1.0931 1.0935 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 12 10 10 11 5 5 5 6 6 8 2 2 2 4 4 9 4 4 7 6 6 11 4 4 4 21 21 22 5 5 5 24 24 25 3 3 6 3 3 7 2 2 2 30 30 31 2 2 2 33 33 34 7 7 16 11 11 17 1 1 14 15 15 16 1 1 1 38 38 39 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 12 13 13 11 28 28 6 8 19 8 19 19 4 9 20 9 20 20 7 10 10 11 14 14 21 22 23 22 23 23 24 25 26 25 26 26 6 27 27 7 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 29 29 17 36 36 14 17 17 16 37 37 38 39 40 39 40 40 101.6492 110.2634 110.2657 110.664 110.1785 124.9595 124.862 114.4942 109.3437 109.0251 111.9876 105.403 106.1517 111.9609 108.2691 110.2006 111.6681 107.1319 107.5204 126.531 125.7513 107.7177 107.0671 134.1632 118.7698 112.4337 109.9936 112.6896 107.0555 107.6491 106.7004 112.4502 111.9452 112.0296 107.8899 107.7445 104.341 107.9245 119.943 132.1323 107.1123 130.2303 122.6573 112.2095 112.6352 110.3857 109.3113 104.4683 107.4109 110.2307 112.3903 113.1109 107.2569 104.2372 109.15 119.1961 119.6772 121.1241 117.556 121.4453 120.9987 119.488 119.7253 120.7866 121.0342 118.3126 120.6532 109.0946 110.3711 110.7984 108.6269 108.4485 109.4485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 16 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 11 11 28 28 10 10 28 28 6 6 6 8 8 8 19 19 19 5 5 8 8 19 19 5 5 5 6 6 6 19 19 19 2 2 2 4 4 4 20 20 20 4 4 10 10 4 4 7 7 6 6 14 14 6 6 11 11 3 3 7 7 7 7 29 29 11 11 36 36 1 1 14 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 14 17 38 39 40 4 9 20 4 9 20 30 31 32 30 31 32 33 34 35 33 34 35 6 27 6 27 7 15 7 15 2 9 20 2 9 20 2 9 20 7 10 7 10 7 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 14 11 14 3 27 3 27 3 15 3 15 16 29 16 29 17 36 17 36 1 17 1 17 16 37 16 37 15 37 15 37 59.9168 -119.9947 174.5679 55.2868 -66.1106 176.4721 -59.9984 57.3414 53.9718 177.5012 -65.1589 71.6779 -52.1886 -172.2423 -166.0561 70.0774 -49.9763 171.6967 52.1083 -72.0556 49.432 -70.1564 165.6798 -0.0011 179.8557 -179.9723 -0.1155 -0.0067 -179.9973 179.9645 -0.0261 -178.75 59.655 -57.8254 54.6668 -66.9282 175.5914 -60.9854 177.4195 59.9391 89.0279 -91.0519 -145.7671 34.1531 -30.7797 149.1405 62.5257 -178.273 -59.3541 -65.4712 53.7301 172.649 -179.9999 -60.7987 58.1203 -51.7399 69.9167 -173.2688 71.9658 -166.3777 -49.5631 -170.788 -49.1314 67.6832 179.9196 -0.057 -0.0124 -179.989 -179.9243 0.243 0.0084 -179.8243 0.0116 -179.9969 179.9924 -0.0161 179.9938 -0.5858 0.0193 179.4397 179.9981 -0.011 0.0087 179.9996 -179.9266 -0.0161 0.6616 -179.4279 -0.0049 179.966 -179.9958 -0.0249 179.9193 -0.051 0.009 -179.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 60474 LenC2= 10989 LenP2D= 35058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.70D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00235 0.00248 0.00331 0.00475 0.00662 0.00839 0.00925 0.01028 0.01669 0.01850 0.01938 0.01977 0.02029 0.02045 0.02075 0.02098 0.02105 0.02128 0.02183 0.02265 0.02525 0.02554 0.03772 0.04369 0.04834 0.05343 0.05392 0.05506 0.05534 0.05652 0.05985 0.06419 0.07040 0.07115 0.07485 0.07532 0.09806 0.10255 0.14058 0.15074 0.15914 0.15974 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16019 0.16037 0.16050 0.16073 0.16360 0.17088 0.17410 0.18367 0.19175 0.21982 0.22430 0.22921 0.23043 0.23609 0.24451 0.24681 0.24880 0.25039 0.25510 0.26561 0.27169 0.27906 0.29554 0.31033 0.33756 0.33874 0.33989 0.34001 0.34020 0.34097 0.34163 0.34225 0.34251 0.34276 0.34385 0.34401 0.34429 0.34455 0.34484 0.34614 0.34961 0.35008 0.35195 0.35348 0.35439 0.35973 0.36587 0.37836 0.38916 0.40192 0.41382 0.41457 0.44230 0.45427 0.45883 0.45967 0.46402 0.47325 0.50073 0.50515 RFO step: Lambda=-2.86157005D-07. 1 2 3 0.00201596 0.00000152 0.00000000 0.00000099 0.00000008 0.00000008 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 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 3.49610 3.57931 2.83103 2.80004 2.79952 2.65663 2.64043 1.92226 2.98184 2.86501 2.91939 2.09555 2.91892 2.12200 2.75416 2.63720 2.72311 2.68530 2.08933 2.08851 2.08518 2.08796 2.08493 2.08552 2.05603 2.66986 2.08085 2.11699 2.08768 2.08660 2.11798 2.08423 2.66062 2.06932 2.66209 2.07049 2.69844 2.06920 2.08232 2.08040 2.08009 1.73723 1.97800 1.97119 1.92047 1.90547 2.18670 2.19089 1.94106 1.94839 1.86205 1.98000 1.85038 1.87393 1.93119 1.94526 1.90822 1.93706 1.86084 1.87835 2.19813 2.23313 1.85189 1.88090 2.32891 2.07327 1.94963 1.93563 1.91141 1.88423 1.87572 1.90574 1.93459 1.95412 1.91061 1.89231 1.89536 1.87503 1.91937 2.10546 2.25827 1.86714 2.27931 2.13673 1.93199 1.97912 1.90117 1.88785 1.87761 1.88291 1.90382 1.97296 1.94201 1.88312 1.87141 1.88694 2.07646 2.11676 2.08997 2.05214 2.12641 2.10461 2.08597 2.07994 2.11683 2.11081 2.09663 2.07567 1.85847 1.91890 1.91887 1.91900 1.92173 1.92581 1.70203 -1.47128 3.12514 1.04694 -1.07661 -3.00488 -0.84052 1.23389 1.07931 -3.03952 -0.96511 1.08789 -1.03745 -3.13424 -2.96957 1.18828 -0.90851 3.05743 0.96251 -1.16468 0.82792 -1.26700 2.88900 0.00394 -3.12473 3.12924 0.00056 -0.00147 3.13806 -3.12672 0.01282 -2.95964 1.15449 -0.88627 1.09276 -1.07629 -3.11705 -0.94945 -3.11851 1.12393 1.23838 -1.91185 -2.83124 0.30172 -0.77903 2.35393 1.19118 -2.98920 -0.88474 -1.01853 1.08428 -3.09445 -3.05699 -0.95419 1.15027 -0.84905 1.26641 -2.93943 1.31199 -2.85573 -0.77839 -2.94120 -0.82574 1.25161 3.13820 0.01324 0.00369 -3.12127 -3.13898 -0.01176 -0.00466 3.12255 -0.00138 -3.14113 3.12643 -0.01332 3.12919 -0.01121 0.00568 -3.13472 -3.13268 0.01586 0.00658 -3.12806 3.11728 0.00809 -0.02549 -3.13467 0.00753 -3.12133 -3.14093 0.01340 -3.12443 0.00458 -0.01514 3.11387 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00014 0.00004 0.00003 -0.00005 0.00001 -0.00007 0.00005 -0.00004 -0.00005 0.00004 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00005 -0.00003 -0.00002 -0.00007 0.00006 0.00002 0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00005 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00005 0.00007 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 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0.00009 -0.00002 -0.00005 0.00003 0.00001 -0.00013 0.00005 0.00007 -0.00011 0.00016 -0.00005 0.00000 -0.00001 -0.00010 0.00010 0.00011 -0.00008 -0.00016 0.00011 -0.00009 0.00010 0.00008 -0.00003 -0.00014 -0.00002 0.00016 0.00001 0.00008 -0.00009 0.00002 -0.00013 0.00010 -0.00005 0.00009 -0.00003 -0.00029 0.00060 -0.00012 -0.00010 -0.00009 -0.00001 0.00184 0.00150 -0.00049 -0.00054 -0.00084 -0.00014 0.00036 -0.00016 -0.00006 0.00044 -0.00009 0.00141 0.00130 0.00148 0.00138 0.00127 0.00146 0.00137 0.00128 0.00131 0.00135 0.00127 0.00130 -0.00089 -0.00042 0.00019 0.00065 0.00083 0.00040 -0.00024 -0.00067 -0.00107 -0.00132 -0.00122 -0.00156 -0.00182 -0.00171 -0.00161 -0.00187 -0.00177 0.00154 0.00196 0.00226 0.00268 0.00184 0.00226 0.00209 0.00201 0.00214 0.00173 0.00165 0.00178 0.00227 0.00219 0.00232 0.00057 0.00052 0.00058 0.00082 0.00078 0.00084 0.00100 0.00095 0.00101 0.00031 -0.00013 -0.00004 -0.00048 0.00020 -0.00031 0.00056 0.00004 -0.00049 -0.00010 -0.00012 0.00026 0.00058 0.00072 0.00011 0.00024 0.00000 0.00001 -0.00048 -0.00048 -0.00058 -0.00024 -0.00071 -0.00037 0.00035 -0.00031 0.00034 -0.00032 0.00035 0.00100 0.00001 0.00066 0.00014 -0.00014 0.00009 0.00012 0.00001 -0.00004 -0.00001 -0.00004 0.00035 0.00018 0.00000 -0.00010 0.00004 -0.00010 0.00005 -0.00010 -0.00009 0.00005 0.00001 -0.00011 0.00003 -0.00006 -0.00008 0.00001 0.00003 0.00002 -0.00004 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00009 -0.00004 0.00002 0.00000 0.00004 -0.00004 -0.00005 0.00002 -0.00003 0.00029 0.00005 0.00005 -0.00005 0.00016 -0.00012 -0.00002 -0.00023 0.00049 0.00003 0.00018 -0.00034 -0.00018 0.00000 -0.00006 -0.00014 0.00036 0.00015 -0.00031 -0.00032 0.00025 0.00006 0.00001 -0.00013 0.00012 0.00006 0.00020 -0.00006 -0.00018 -0.00005 0.00003 -0.00008 0.00009 -0.00002 -0.00002 0.00002 0.00001 -0.00013 0.00004 0.00008 -0.00011 0.00015 -0.00004 -0.00001 -0.00002 -0.00009 0.00008 0.00012 -0.00008 -0.00015 0.00013 -0.00006 0.00007 0.00006 -0.00005 -0.00015 -0.00001 0.00016 0.00000 0.00008 -0.00008 0.00003 -0.00016 0.00013 -0.00006 0.00013 -0.00006 -0.00031 0.00056 -0.00024 -0.00001 -0.00005 0.00004 0.00118 0.00088 -0.00017 -0.00029 -0.00055 0.00004 0.00045 -0.00006 0.00003 0.00045 -0.00006 0.00098 0.00089 0.00107 0.00104 0.00095 0.00113 0.00121 0.00115 0.00116 0.00116 0.00109 0.00110 -0.00098 -0.00034 0.00007 0.00070 0.00087 0.00050 -0.00017 -0.00054 -0.00182 -0.00200 -0.00190 -0.00227 -0.00245 -0.00235 -0.00233 -0.00251 -0.00241 0.00102 0.00166 0.00164 0.00228 0.00129 0.00193 0.00223 0.00217 0.00229 0.00199 0.00193 0.00205 0.00242 0.00237 0.00248 0.00069 0.00067 0.00073 0.00090 0.00088 0.00094 0.00109 0.00107 0.00113 0.00042 -0.00013 -0.00011 -0.00065 0.00011 -0.00059 0.00065 -0.00005 -0.00047 -0.00014 -0.00002 0.00031 0.00063 0.00069 0.00004 0.00010 -0.00005 -0.00006 -0.00047 -0.00048 -0.00052 -0.00021 -0.00058 -0.00027 0.00029 -0.00044 0.00030 -0.00043 0.00035 0.00107 0.00004 0.00077 3.49623 3.57916 2.83112 2.80016 2.79954 2.65659 2.64042 1.92223 2.98218 2.86519 2.91940 2.09545 2.91896 2.12190 2.75422 2.63710 2.72302 2.68536 2.08934 2.08841 2.08521 2.08791 2.08485 2.08553 2.05607 2.66988 2.08082 2.11693 2.08763 2.08655 2.11794 2.08418 2.66053 2.06928 2.66211 2.07049 2.69847 2.06916 2.08227 2.08042 2.08006 1.73752 1.97804 1.97124 1.92041 1.90563 2.18657 2.19087 1.94083 1.94888 1.86207 1.98018 1.85004 1.87374 1.93119 1.94521 1.90809 1.93741 1.86099 1.87804 2.19782 2.23339 1.85196 1.88091 2.32878 2.07339 1.94969 1.93583 1.91135 1.88405 1.87568 1.90576 1.93451 1.95421 1.91059 1.89229 1.89537 1.87504 1.91924 2.10550 2.25835 1.86703 2.27946 2.13669 1.93197 1.97910 1.90108 1.88793 1.87773 1.88283 1.90367 1.97309 1.94195 1.88319 1.87147 1.88690 2.07631 2.11675 2.09012 2.05215 2.12649 2.10453 2.08599 2.07978 2.11695 2.11075 2.09677 2.07561 1.85816 1.91946 1.91863 1.91899 1.92168 1.92585 1.70321 -1.47040 3.12496 1.04666 -1.07716 -3.00484 -0.84007 1.23383 1.07934 -3.03907 -0.96517 1.08887 -1.03656 -3.13317 -2.96853 1.18923 -0.90738 3.05864 0.96365 -1.16352 0.82908 -1.26591 2.89010 0.00297 -3.12508 3.12931 0.00126 -0.00060 3.13857 -3.12689 0.01228 -2.96146 1.15248 -0.88817 1.09050 -1.07874 -3.11940 -0.95178 -3.12101 1.12152 1.23939 -1.91019 -2.82960 0.30400 -0.77774 2.35586 1.19341 -2.98702 -0.88244 -1.01655 1.08621 -3.09240 -3.05457 -0.95182 1.15276 -0.84836 1.26708 -2.93870 1.31289 -2.85485 -0.77744 -2.94011 -0.82467 1.25273 3.13862 0.01311 0.00358 -3.12192 -3.13886 -0.01235 -0.00401 3.12250 -0.00185 -3.14126 3.12641 -0.01300 3.12982 -0.01051 0.00572 -3.13462 -3.13274 0.01580 0.00611 -3.12854 3.11676 0.00789 -0.02607 -3.13494 0.00782 -3.12177 -3.14063 0.01297 -3.12408 0.00565 -0.01510 3.11464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000023 0.008253 0.002016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.227045e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 16 18 5 12 13 10 11 28 5 6 8 19 9 20 7 10 11 14 21 22 23 24 25 26 27 15 30 31 32 33 34 35 16 29 17 36 17 37 38 39 40 1.8501 1.8941 1.4981 1.4817 1.4814 1.4058 1.3973 1.0172 1.5779 1.5161 1.5449 1.1089 1.5446 1.1229 1.4574 1.3955 1.441 1.421 1.1056 1.1052 1.1034 1.1049 1.1033 1.1036 1.088 1.4128 1.1011 1.1203 1.1048 1.1042 1.1208 1.1029 1.4079 1.095 1.4087 1.0957 1.428 1.095 1.1019 1.1009 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 5 5 12 10 10 11 5 5 5 6 6 8 2 2 2 4 4 9 4 4 7 6 6 11 4 4 4 21 21 22 5 5 5 24 24 25 3 3 6 3 3 7 2 2 2 30 30 31 2 2 2 33 33 34 7 7 16 11 11 17 1 1 14 15 15 16 1 1 1 38 38 39 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 12 13 13 11 28 28 6 8 19 8 19 19 4 9 20 9 20 20 7 10 10 11 14 14 21 22 23 22 23 23 24 25 26 25 26 26 6 27 27 7 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 29 29 17 36 36 14 17 17 16 37 37 38 39 40 39 40 40 99.5359 113.331 112.9406 110.0346 109.1753 125.2885 125.529 111.2143 111.6345 106.6874 113.4458 106.0191 107.368 110.6491 111.4554 109.3332 110.9852 106.6184 107.6215 125.9438 127.9491 106.1057 107.7674 133.4367 118.7896 111.7056 110.9037 109.5156 107.9583 107.4711 109.1907 110.8437 111.9631 109.4697 108.4212 108.5959 107.4313 109.9718 120.6342 129.3891 106.9791 130.5951 122.4257 110.6947 113.395 108.9288 108.1657 107.5789 107.8828 109.0807 113.0424 111.2689 107.8949 107.2241 108.1139 118.9722 121.2815 119.7463 117.5791 121.8345 120.5852 119.5172 119.1719 121.2853 120.9407 120.1283 118.927 106.4823 109.9449 109.943 109.9505 110.107 110.3406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 18 18 16 16 16 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 11 11 28 28 10 10 28 28 6 6 6 8 8 8 19 19 19 5 5 8 8 19 19 5 5 5 6 6 6 19 19 19 2 2 2 4 4 4 20 20 20 4 4 10 10 4 4 7 7 6 6 14 14 6 6 11 11 3 3 7 7 7 7 29 29 11 11 36 36 1 1 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 18 18 18 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 14 17 38 39 40 4 9 20 4 9 20 30 31 32 30 31 32 33 34 35 33 34 35 6 27 6 27 7 15 7 15 2 9 20 2 9 20 2 9 20 7 10 7 10 7 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 14 11 14 3 27 3 27 3 15 3 15 16 29 16 29 17 36 17 36 1 17 1 17 16 37 16 37 15 37 15 97.5194 -84.2981 179.0571 59.9855 -61.6854 -172.167 -48.1584 70.6965 61.8397 -174.1517 -55.2968 62.3315 -59.4415 -179.5786 -170.1436 68.0834 -52.0537 175.1777 55.1476 -66.7314 47.4365 -72.5936 165.5273 0.2259 -179.0341 179.292 0.0321 -0.0844 179.7979 -179.1477 0.7345 -169.5749 66.1472 -50.7793 62.6107 -61.6671 -178.5936 -54.3993 -178.6772 64.3963 70.9538 -109.541 -162.218 17.2872 -44.6351 134.8701 68.2496 -171.2683 -50.6917 -58.3576 62.1246 -177.2989 -175.1529 -54.6708 65.9057 -48.6469 72.5602 -168.4168 75.1717 -163.6213 -44.5982 -168.5184 -47.3113 71.7117 179.8054 0.7585 0.2115 -178.8353 -179.8501 -0.674 -0.267 178.909 -0.0792 -179.9733 179.131 -0.763 179.2896 -0.642 0.3254 -179.6063 -179.4895 0.9089 0.377 -179.2246 178.6068 0.4637 -1.4605 -179.6035 0.4313 -178.8388 -179.9619 0.768 -179.0165 0.2621 -0.8672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.2388999999999 AuxInfo=1/0/N:8,9,12,13,18,17,15,14,10,4,5,16,7,6,11,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:40SNNCCC3C3CCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s5;s3s6;s3s7;s2;s2;s7;s11;s1s14;s15s16;s1;s4;s5;s8;s8;s8;s9;s9;s9;s10;s3;s14;s12;s12;s12;s13;s13;s13;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.303296 0.000000 5.904134 5.912613 0.000000 5.932126 2.521297 3.651690 0.000000 6.419828 1.467737 4.530818 1.573361 0.000000 5.363687 3.846702 2.219738 1.477155 2.566047 0.000000 4.067525 4.774074 2.230964 2.590190 3.487290 1.422939 0.000000 7.302334 2.941405 4.273230 1.555265 2.552522 2.514186 3.815911 0.000000 7.447374 2.432188 4.467148 2.570454 1.533128 3.078078 4.137502 3.097037 0.000000 6.316451 4.753273 1.369121 2.539725 3.458372 1.375936 2.260447 2.976623 3.385590 0.000000 4.548968 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0.000000 2.937830 4.073573 4.480017 3.155503 3.299911 2.994184 2.198700 4.654121 4.505199 4.262977 3.469288 4.996824 3.700155 1.095035 3.978235 2.170554 3.458981 3.799081 2.707545 2.514614 5.325276 4.991785 5.106001 5.395115 4.884955 4.519327 5.231382 5.459119 0.000000 8.192845 2.135687 7.136370 4.173143 2.776602 5.244107 6.026007 4.453472 2.552822 6.066364 7.141382 1.101140 3.388196 6.227035 8.237990 7.441408 8.351605 9.400781 4.669369 3.285897 4.465763 5.534456 4.008629 2.457834 2.236425 3.637160 6.193477 7.954426 5.683781 0.000000 6.905918 2.183728 7.212003 4.297704 2.803736 5.254355 5.632128 5.089341 3.219613 6.344539 6.865635 1.120261 2.801896 5.423451 7.755901 6.493398 7.573021 8.183608 4.487611 2.700198 5.378808 6.088782 4.758818 3.665890 2.774538 4.181026 6.760252 8.123452 4.713653 1.799072 0.000000 8.192838 2.116125 8.078897 4.642435 3.432321 5.936999 6.607018 4.958881 3.916229 6.989696 7.907151 1.104752 2.598405 6.525071 8.951382 7.738387 8.857750 9.215912 4.733665 3.808118 5.317952 5.905489 4.266693 3.883691 3.777210 5.004515 7.212075 8.988230 5.732349 1.779829 1.798758 0.000000 7.192766 2.117397 7.678792 4.024807 3.427611 5.393082 5.928062 4.464072 4.624787 6.630189 7.347274 2.565968 1.104182 5.648896 8.340199 6.866912 8.112548 7.821135 3.589736 3.695714 5.242582 5.112575 3.785269 4.755619 4.885270 5.534668 6.990490 8.657703 4.701741 3.557826 3.013476 2.245373 0.000000 5.418421 2.179593 6.579530 3.378765 2.758831 4.407153 4.567830 4.403108 4.170007 5.768348 6.000822 2.834877 1.120785 4.034478 6.830721 5.159230 6.455117 6.188333 2.850583 2.500740 5.194155 5.039281 4.149224 4.702330 4.389581 4.873944 6.374083 7.590993 3.026939 3.861574 2.755701 3.122579 1.798862 0.000000 6.360832 2.143949 6.297767 2.716855 2.813876 4.032065 4.604081 3.238476 4.252996 5.269926 5.997508 3.387168 1.102925 4.470486 7.037483 5.762676 6.918955 6.770096 1.998302 3.150155 4.216098 3.667752 2.828898 4.469351 4.847727 4.902457 5.677853 7.271297 3.641343 4.227674 3.853088 3.553949 1.776762 1.800348 0.000000 5.015351 8.042463 2.902918 6.006658 6.636405 4.536517 3.499528 7.008970 6.834391 4.226130 2.197624 8.942081 8.295872 3.979067 1.095654 3.462978 2.180742 5.549163 6.242792 6.145769 7.058747 6.989108 8.015512 7.655023 7.274823 5.974904 5.074761 2.881777 5.073781 9.127014 8.728713 9.938837 9.394728 7.910450 8.072269 0.000000 2.933881 8.102034 4.702231 6.533127 6.905440 5.360359 3.932274 7.858128 7.461244 5.684480 3.414878 8.883527 8.011236 3.449752 2.175304 2.179586 1.094974 3.550469 6.444342 6.097805 8.177226 7.937055 8.687234 8.446003 7.719566 6.874998 6.722452 5.081298 4.342666 9.307373 8.434547 9.787185 9.033721 7.326855 7.890652 2.515852 0.000000 2.446654 8.439325 7.715367 7.591520 7.899525 7.157970 5.926838 8.946868 9.088239 8.104136 6.390148 9.214057 7.599493 4.669281 5.825853 3.823169 4.544379 1.101919 6.886718 7.045032 9.715156 8.950227 9.392534 10.010065 9.339657 8.996251 9.147629 8.419811 4.616926 10.050938 8.709459 9.734537 8.297931 6.694773 7.398550 6.547025 4.378791 0.000000 2.494423 8.433126 6.451863 7.084643 7.632466 6.345451 5.036242 8.376925 8.685447 7.050892 5.163156 9.361010 7.804452 4.053594 4.433176 3.024425 3.282536 1.100899 6.511876 6.856663 9.044262 8.270464 9.005297 9.594678 9.056931 8.392273 8.086027 7.031023 4.402245 10.073093 8.960314 10.020117 8.664019 7.035190 7.485732 5.020626 3.065081 1.803896 0.000000 2.494284 7.183141 6.418726 6.081942 6.623458 5.695450 4.609076 7.337876 7.883618 6.655803 5.209033 8.158859 6.351230 3.489181 4.950834 3.040472 3.923542 1.100738 5.314499 5.925964 8.151109 7.247053 7.805656 8.715819 8.303893 7.789090 7.649166 7.179519 3.421805 8.976402 7.838804 8.691624 7.124610 5.604297 5.974982 5.791822 4.162385 1.805491 1.807222 0.000000 0.4903325 0.2339469 0.1777856 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12246 NPrTT= 60474 LenC2= 10951 LenP2D= 34761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.36D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1090.90689017705 -1091.00765936102 -0.100769183968 -1091.24080166095 -0.233142299927 -1091.24741502128 -0.006613360328 -1091.28988201556 -0.042466994279 -1091.29109372888 -0.001211713324 -1091.29117219241 -0.000078463531 -1091.29119518974 -0.000022997333 -1091.29119709172 -0.000001901979 -1091.29148720619 -0.000290114474 -1091.29148799652 -0.000000790326 -1091.29148768340 0.000000313126 -1091.29148816341 -0.000000480014 -1091.29148816847 -0.000000005065 -1091.29148816894 -0.000000000468 -1091.29148816903 -0.000000000083 -1091.29148816905 -0.000000000025 -1091.29148817 17 1.087845305003e+03 -5.456446329586e+03 1.827574020490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.10379254e-01 -9.20665185e-01 3.94215488e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 7 7 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 1 1 1 0.018844502 0.015827571 -0.030041512 -0.000305881 0.002242436 0.008693474 0.019142831 -0.028328748 -0.005289202 -0.024960933 0.003709785 0.011720645 0.002508524 -0.022481202 0.005158396 -0.022458824 0.005859229 0.001435390 -0.002428403 0.023031253 0.001173119 0.007097370 0.000947979 0.003549300 0.004152831 -0.006863318 -0.007745123 -0.009748145 -0.007224132 0.001953916 0.022229288 -0.017189926 -0.006136860 -0.017770576 0.003378324 0.001430003 -0.012192851 0.010832431 0.008287872 -0.006117778 0.001146665 0.000207968 0.001513361 -0.004055183 -0.001774388 -0.019529112 0.006314448 0.009209702 0.017481698 -0.018487779 -0.005469843 -0.004571015 0.004287265 0.019934050 -0.000290960 0.008888815 0.000066088 0.009666392 0.008428605 -0.008442858 -0.002983385 -0.004431876 -0.003437643 0.004990465 -0.002113927 0.004337186 -0.005659328 0.004537543 -0.002724584 -0.004620304 0.000165924 0.004433611 -0.003447339 0.003007941 -0.004023652 0.007634895 -0.003679494 0.001836134 -0.005130809 -0.000001186 0.002016022 0.002553434 -0.005680758 -0.000476527 -0.002129599 0.006047938 -0.000168142 0.001163284 -0.005679879 -0.002420048 0.007897777 0.005130550 -0.011575624 -0.001942849 0.005232096 0.004013287 -0.005529926 0.003066556 -0.002215710 0.011867769 0.007901914 -0.004962706 0.004403771 -0.005114878 0.003899305 0.004886296 -0.005280682 -0.001368490 0.004295952 0.003321164 -0.000386517 0.003172514 0.004952813 -0.002423311 0.001702181 -0.002894957 0.004872199 -0.005387118 0.001248680 0.002855072 0.030041512 0.009244714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1091.31205053285 -1091.31218555615 -0.000135023295 -1091.31218497858 0.000000577569 -1091.31229303138 -0.000108052799 -1091.31229333185 -0.000000300468 -1091.31229335593 -0.000000024087 -1091.31229358217 -0.000000226242 -1091.31229358619 -0.000000004016 -1091.31229358643 -0.000000000239 -1091.31229358648 -0.000000000049 -1091.31229358649 -0.000000000015 -1091.31229359 11 1.086575302046e+03 -5.417450513119e+03 1.808924604014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 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 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 -88.067282 -14.043897 -13.982681 -9.939157 -9.930128 -9.921932 -9.920692 -9.908537 -9.907949 -9.904015 -9.903218 -9.903061 -9.902828 -9.902311 -9.901828 -9.898231 -9.872746 -9.871835 -7.668056 -5.691649 -5.686877 -5.676449 -0.897321 -0.827710 -0.770273 -0.735759 -0.706517 -0.691646 -0.657770 -0.654796 -0.642813 -0.623245 -0.584820 -0.582292 -0.568460 -0.551323 -0.520567 -0.504600 -0.490547 -0.467915 -0.435889 -0.427584 -0.416076 -0.409072 -0.397298 -0.388940 -0.385972 -0.376931 -0.374210 -0.367930 -0.366093 -0.361080 -0.354561 -0.340967 -0.337190 -0.332898 -0.328830 -0.321857 -0.314232 -0.312634 -0.303622 -0.294629 -0.285456 -0.277753 -0.275090 -0.266206 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74104 1.22736 0.97778 1.00815 1.07151 0.87484 1.80734 1.79309 1.79480 0.20982 0.21208 0.21202 0.81037 0.62699 0.64627 0.81828 0.45169 0.55729 1.15942 0.83088 0.83083 0.75994 1.03097 0.96815 1.00022 0.20107 0.16398 0.15997 1.15912 0.83116 0.82456 0.72888 0.98996 0.99031 1.14253 0.15063 0.15623 0.44030 1.17430 0.81395 0.71847 0.64736 0.86061 0.89372 0.87146 0.03162 0.12849 0.05350 1.17445 0.81403 0.73032 0.58742 0.83617 0.84881 0.87042 0.04582 0.07713 0.02067 1.17431 0.81390 0.74328 0.40990 0.89370 0.88942 0.82579 -0.18359 -0.16082 0.20434 1.17430 0.81378 0.74697 0.49795 0.89333 0.91567 0.81813 -0.07348 -0.08687 0.20617 1.17422 0.81428 0.72101 0.72246 0.90646 0.90584 0.89990 0.20354 0.20743 0.21547 1.17422 0.81427 0.72116 0.72109 0.92310 0.89164 0.90196 0.24505 0.19344 0.20872 1.17434 0.81411 0.74902 0.55209 0.81054 0.95317 0.83411 0.12949 0.16464 0.25393 1.17432 0.81395 0.75929 0.31356 0.93501 0.82677 0.83268 -0.07600 0.00957 0.18206 1.17430 0.81432 0.73314 0.69477 0.89516 0.93195 0.84693 0.18565 0.21633 0.14420 1.17429 0.81431 0.73359 0.69326 0.92717 0.84239 0.90567 0.21892 0.13881 0.18385 1.17437 0.81390 0.74991 0.55477 0.91277 0.92928 0.77272 0.13839 0.12965 0.23214 1.17433 0.81414 0.74558 0.53241 0.90119 0.92805 0.80289 0.08040 0.12245 0.24446 1.17442 0.81399 0.73676 0.64155 0.91000 0.83629 0.82027 0.05081 0.02816 0.24595 1.17441 0.81408 0.75354 0.52881 0.92350 0.89779 0.78132 0.18687 -0.09321 0.23745 1.17431 0.81437 0.72303 0.81174 0.91996 0.93707 0.82352 0.23795 0.23676 0.16508 0.51753 0.26444 0.51500 0.27258 0.51367 0.27723 0.51104 0.27677 0.50712 0.23905 0.50972 0.26187 0.51326 0.26245 0.51002 0.24366 0.51484 0.21783 0.49405 0.20238 0.51370 0.22721 0.51633 0.23719 0.50908 0.30113 0.51382 0.27140 0.51341 0.27176 0.50783 0.30055 0.51640 0.25236 0.51459 0.25580 0.51393 0.23812 0.50721 0.24257 0.50814 0.22996 0.50787 0.22914 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S N N 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 H H H 0.159279 -0.105432 -0.413670 -0.193472 -0.005244 0.389771 0.094047 -0.770621 -0.794648 -0.435439 0.228781 -0.636750 -0.632275 -0.407880 -0.345899 -0.258205 -0.204558 -0.843791 0.218034 0.212426 0.209107 0.212189 0.253823 0.228415 0.224284 0.246327 0.267334 0.303574 0.259085 0.246482 0.189792 0.214785 0.214825 0.191615 0.231241 0.229604 0.247954 0.250217 0.261901 0.262995 0.00000 5.03028001e-02 -1.05310830e+00 5.07555434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1279 -2.6767 1.2901 2.9741 -113.7870 -101.9959 -121.0055 -8.0943 6.3878 4.0944 -1.5242 10.2669 -8.7427 -8.0943 6.3878 4.0944 34.7188 -144.4361 6.1758 11.7723 -27.6810 1.3088 -14.6707 -26.3300 24.7316 18.6208 -5344.5805 -2251.7589 -688.8139 -318.5104 121.1974 -321.8720 129.5197 31.1605 116.7387 -1191.4815 -1048.7523 -557.9639 99.5899 47.9627 -96.6377 0 -1091.3122936 5.598E-9 3.402E-5 -1.1332144,7.6332142,-6.4999998,-6.0179473,4.7491574,3.0440682 C01 [X(C15H22N2S1)] 0.0503028 -1.0531083 0.5075554 @ -0.000028791 0.000045753 -0.000015593 0.000001283 0.000004324 0.000011089 -0.000008572 0.000072526 0.000074739 -0.000037348 0.000026785 0.000080829 0.000043427 0.000059109 -0.000056077 0.000026605 -0.000108434 0.000041747 0.000081599 -0.000034697 0.000022684 0.000043340 0.000022899 0.000058459 -0.000019210 0.000030237 -0.000054347 -0.000046725 -0.000004435 -0.000111558 -0.000021687 -0.000000161 -0.000031284 0.000002779 0.000000599 -0.000039146 -0.000000511 -0.000013010 -0.000038039 -0.000004518 0.000100999 -0.000021033 -0.000004503 -0.000011099 0.000010804 -0.000037726 -0.000069037 0.000021507 0.000043366 0.000003195 -0.000069546 0.000069899 -0.000023787 0.000015368 0.000020619 -0.000061729 -0.000012907 -0.000075320 -0.000027531 -0.000006454 0.000014382 -0.000013107 0.000031417 -0.000040153 -0.000006611 -0.000009496 -0.000008436 0.000017078 0.000005740 0.000022698 0.000024501 -0.000003894 0.000015367 -0.000022032 0.000013999 0.000009094 -0.000019065 -0.000000929 0.000000008 -0.000017203 0.000030427 -0.000016141 0.000011400 -0.000003396 0.000010205 -0.000018596 0.000013840 0.000000046 0.000001413 0.000012280 -0.000010120 -0.000005677 0.000019783 0.000007139 0.000007028 -0.000003062 0.000000282 -0.000010985 0.000003556 -0.000012311 0.000006213 0.000009719 -0.000002061 0.000014412 -0.000011086 0.000005874 0.000004815 0.000005814 -0.000008072 0.000011758 0.000033044 -0.000022583 -0.000015299 -0.000026723 0.000006197 0.000013129 0.000025511 -0.000019418 0.000004323 -0.000027786 240.2388999999999 AuxInfo=1/0/N:8,9,12,13,18,17,15,14,10,4,5,16,7,6,11,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:40SNNCCC3C3CCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s5;s3s6;s3s7;s2;s2;s7;s11;s1s14;s15s16;s1;s4;s5;s8;s8;s8;s9;s9;s9;s10;s3;s14;s12;s12;s12;s13;s13;s13;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000021730 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.2388999999999 0 1 AuxInfo=1/0/N:8,9,12,13,18,17,15,14,10,4,5,16,7,6,11,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:40SNNCCC3C3CCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s5;s3s6;s3s7;s2;s2;s7;s11;s1s14;s15s16;s1;s4;s5;s8;s8;s8;s9;s9;s9;s10;s3;s14;s12;s12;s12;s13;s13;s13;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4721.inp" -scrdir="/scratch/" chk=000021730-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 000021730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 14 14 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000078 0.077008 0.027253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.835234e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1430.6383293960 232 532 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.2388999999999 AuxInfo=1/0/N:8,9,12,13,18,17,15,14,10,4,5,16,7,6,11,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:40SNNCCC3C3CCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s5;s3s6;s3s7;s2;s2;s7;s11;s1s14;s15s16;s1;s4;s5;s8;s8;s8;s9;s9;s9;s10;s3;s14;s12;s12;s12;s13;s13;s13;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.844918 0.000000 6.020598 6.066289 0.000000 6.023753 2.530101 3.770878 0.000000 6.081062 1.498113 4.649008 1.577920 0.000000 5.465964 3.861116 2.294364 1.516096 2.553372 0.000000 4.145546 4.629891 2.281400 2.648912 3.328971 1.457440 0.000000 7.516177 3.055341 4.400209 1.544876 2.583399 2.559103 3.937489 0.000000 7.059543 2.514567 4.676507 2.573211 1.544625 3.099954 3.995862 3.077318 0.000000 6.414948 4.957480 1.405831 2.616933 3.623871 1.395545 2.280381 3.029077 3.664973 0.000000 4.646775 5.933735 1.397256 3.811346 4.538684 2.341451 1.441009 4.845533 4.862783 2.284530 0.000000 7.494122 1.481719 7.103183 3.871512 2.489595 5.040477 5.689020 4.361702 2.886242 6.065091 6.937064 0.000000 6.347010 1.481444 6.596402 3.011221 2.483775 4.319119 4.824904 3.687837 3.847394 5.591031 6.243150 2.427794 0.000000 2.823412 4.740039 3.617028 3.330171 3.681515 2.644098 1.421002 4.797211 4.633459 3.686474 2.463343 5.686523 4.596187 0.000000 4.159264 7.061965 2.552943 5.099059 5.697760 3.694046 2.501181 6.222085 6.047819 3.671821 1.412828 7.979581 7.245985 2.883451 0.000000 1.850054 6.069180 4.172385 4.719556 5.014473 3.858167 2.437160 6.159851 5.843824 4.647184 2.797153 6.899760 5.859547 1.407941 2.468207 0.000000 2.834982 7.099810 3.765677 5.448254 5.874424 4.266607 2.837898 6.764612 6.450946 4.644352 2.413184 7.943749 7.063177 2.471724 1.408718 1.427951 0.000000 1.894089 7.756143 6.628547 6.683247 7.094503 6.147253 4.895449 8.028243 8.244039 7.040784 5.316289 8.620938 7.024037 3.708715 4.792346 2.858551 3.572080 0.000000 5.588916 2.690494 4.326432 1.108917 2.173575 2.110957 2.812127 2.153859 3.503039 3.344577 4.114669 4.121895 2.573734 3.111613 5.264012 4.489267 5.396004 6.031552 0.000000 5.103863 2.149217 4.618917 2.182717 1.122913 2.687618 2.935913 3.521886 2.167245 3.882976 4.193970 2.838318 2.706889 2.944609 5.156683 4.172496 5.125751 6.279649 2.493097 0.000000 8.114884 3.559405 4.277029 2.207365 2.918710 2.833549 4.286179 1.105627 2.820533 2.876630 4.969876 4.638741 4.494062 5.327885 6.379549 6.640595 7.087116 8.759857 3.092284 3.897104 0.000000 7.740645 4.000698 4.396397 2.196925 3.544887 2.849865 4.144158 1.105194 4.121123 3.112906 4.912549 5.377487 4.358559 5.049692 6.259884 6.342989 6.860878 8.007950 2.465004 4.357298 1.788119 0.000000 8.035335 2.631656 5.473451 2.177871 2.743456 3.498602 4.789901 1.103427 3.322162 4.108538 5.829362 3.874902 3.228140 5.451652 7.177515 6.851093 7.600811 8.548815 2.518116 3.775243 1.781150 1.800206 0.000000 8.069916 2.699405 5.245218 2.953374 2.195723 3.694229 4.818522 2.880516 1.104902 4.072663 5.642527 3.028511 4.133402 5.558245 6.911851 6.824401 7.410891 9.156492 3.903393 3.092823 2.410768 3.947088 2.927669 0.000000 7.196150 2.900371 5.409371 3.531631 2.208596 3.980465 4.624355 4.149319 1.103298 4.567921 5.460175 2.716981 4.220396 5.062141 6.499043 6.149543 6.782817 8.564451 4.345786 2.446337 3.898698 5.206441 4.279735 1.791231 0.000000 6.902262 3.452962 3.769743 2.684848 2.177195 2.645305 3.504267 3.230485 1.103610 2.885525 4.097764 3.959861 4.650660 4.381328 5.288859 5.490093 5.871266 8.081865 3.718927 2.569528 2.798838 4.122416 3.791020 1.793450 1.778967 0.000000 7.493277 5.249876 2.172301 3.039103 4.039796 2.249078 3.350171 2.896303 3.831802 1.088005 3.307733 6.332599 6.024739 4.738451 4.650636 5.734167 5.701344 8.084183 3.874218 4.535632 2.431598 2.910738 3.961276 3.952492 4.798310 3.069132 0.000000 6.775258 6.996436 1.017217 4.702808 5.574056 3.269436 3.266572 5.158007 5.438247 2.159475 2.153822 8.000580 7.583373 4.546859 2.918042 4.931728 4.280812 7.330056 5.292652 5.579394 4.899868 5.076329 6.250280 5.929823 6.143071 4.451537 2.550066 0.000000 2.937830 4.073573 4.480017 3.155503 3.299911 2.994184 2.198699 4.654121 4.505199 4.262977 3.469288 4.996824 3.700156 1.095034 3.978235 2.170554 3.458981 3.799080 2.707546 2.514614 5.325276 4.991785 5.106001 5.395114 4.884956 4.519327 5.231382 5.459119 0.000000 8.192844 2.135687 7.136370 4.173143 2.776601 5.244107 6.026007 4.453471 2.552821 6.066363 7.141382 1.101140 3.388195 6.227035 8.237989 7.441408 8.351605 9.400780 4.669369 3.285897 4.465762 5.534455 4.008629 2.457833 2.236425 3.637159 6.193477 7.954425 5.683781 0.000000 6.905918 2.183729 7.212003 4.297703 2.803736 5.254355 5.632128 5.089341 3.219613 6.344539 6.865634 1.120261 2.801896 5.423451 7.755901 6.493397 7.573021 8.183608 4.487611 2.700198 5.378807 6.088782 4.758818 3.665890 2.774538 4.181025 6.760252 8.123451 4.713653 1.799073 0.000000 8.192838 2.116125 8.078898 4.642436 3.432321 5.936999 6.607018 4.958881 3.916229 6.989696 7.907152 1.104752 2.598405 6.525072 8.951382 7.738387 8.857750 9.215912 4.733666 3.808118 5.317953 5.905489 4.266693 3.883691 3.777210 5.004515 7.212075 8.988230 5.732350 1.779829 1.798758 0.000000 7.192766 2.117397 7.678793 4.024807 3.427611 5.393083 5.928062 4.464072 4.624788 6.630189 7.347274 2.565967 1.104182 5.648897 8.340200 6.866912 8.112549 7.821135 3.589737 3.695715 5.242583 5.112576 3.785269 4.755619 4.885270 5.534668 6.990490 8.657703 4.701742 3.557826 3.013477 2.245373 0.000000 5.418421 2.179592 6.579530 3.378764 2.758830 4.407153 4.567830 4.403107 4.170007 5.768348 6.000822 2.834876 1.120785 4.034479 6.830721 5.159230 6.455117 6.188333 2.850583 2.500740 5.194154 5.039281 4.149223 4.702329 4.389582 4.873943 6.374082 7.590992 3.026940 3.861574 2.755702 3.122579 1.798863 0.000000 6.360832 2.143949 6.297768 2.716855 2.813875 4.032065 4.604081 3.238476 4.252996 5.269926 5.997508 3.387168 1.102925 4.470486 7.037483 5.762676 6.918955 6.770095 1.998302 3.150155 4.216098 3.667752 2.828898 4.469351 4.847727 4.902457 5.677853 7.271297 3.641344 4.227674 3.853088 3.553949 1.776763 1.800348 0.000000 5.015351 8.042463 2.902918 6.006657 6.636405 4.536516 3.499527 7.008969 6.834390 4.226130 2.197624 8.942081 8.295871 3.979067 1.095654 3.462977 2.180742 5.549162 6.242792 6.145769 7.058747 6.989108 8.015512 7.655023 7.274822 5.974904 5.074760 2.881777 5.073780 9.127013 8.728712 9.938837 9.394728 7.910450 8.072269 0.000000 2.933881 8.102033 4.702231 6.533126 6.905439 5.360359 3.932273 7.858127 7.461244 5.684480 3.414878 8.883526 8.011236 3.449752 2.175303 2.179585 1.094974 3.550468 6.444342 6.097804 8.177226 7.937054 8.687233 8.446003 7.719566 6.874998 6.722451 5.081299 4.342665 9.307372 8.434547 9.787185 9.033721 7.326855 7.890652 2.515852 0.000000 2.446654 8.439325 7.715367 7.591519 7.899525 7.157970 5.926837 8.946867 9.088238 8.104136 6.390148 9.214057 7.599493 4.669281 5.825852 3.823169 4.544378 1.101919 6.886718 7.045031 9.715156 8.950226 9.392534 10.010064 9.339657 8.996251 9.147628 8.419811 4.616925 10.050938 8.709458 9.734538 8.297931 6.694773 7.398549 6.547025 4.378791 0.000000 2.494423 8.433125 6.451863 7.084642 7.632466 6.345450 5.036242 8.376925 8.685447 7.050892 5.163156 9.361009 7.804452 4.053593 4.433175 3.024425 3.282536 1.100899 6.511875 6.856663 9.044262 8.270464 9.005296 9.594677 9.056931 8.392273 8.086026 7.031023 4.402245 10.073093 8.960313 10.020117 8.664020 7.035190 7.485732 5.020626 3.065080 1.803896 0.000000 2.494285 7.183140 6.418726 6.081942 6.623458 5.695450 4.609076 7.337875 7.883618 6.655804 5.209034 8.158859 6.351230 3.489181 4.950835 3.040473 3.923542 1.100738 5.314498 5.925963 8.151109 7.247052 7.805655 8.715819 8.303894 7.789090 7.649165 7.179520 3.421805 8.976402 7.838804 8.691624 7.124610 5.604297 5.974982 5.791822 4.162385 1.805490 1.807222 0.000000 C15H22N2S 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 0 240.2388999999999 AuxInfo=1/0/N:8,9,12,13,18,17,15,14,10,4,5,16,7,6,11,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:40SNNCCC3C3CCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s5;s3s6;s3s7;s2;s2;s7;s11;s1s14;s15s16;s1;s4;s5;s8;s8;s8;s9;s9;s9;s10;s3;s14;s12;s12;s12;s13;s13;s13;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4903325 0.2339469 0.1777856 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= 12246 NPrTT= 60474 LenC2= 10951 LenP2D= 34761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.36D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 230 230 230 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1090.95801602785 -1091.04566017789 -0.087644150044 -1091.25985822582 -0.214198047931 -1091.26289865035 -0.003040424525 -1091.31066842920 -0.047769778847 -1091.31210235877 -0.001433929570 -1091.31218282134 -0.000080462569 -1091.31220997323 -0.000027151898 -1091.31221233304 -0.000002359805 -1091.31227859018 -0.000066257139 -1091.31227904083 -0.000000450654 -1091.31227890192 0.000000138909 -1091.31227914999 -0.000000248064 -1091.31227915817 -0.000000008185 -1091.31227915852 -0.000000000346 -1091.31227915856 -0.000000000046 -1091.31227915858 -0.000000000015 -1091.31227916 17 1.086575271349e+03 -5.417450060237e+03 1.808924180333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606172. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.86D+02 1.13D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.11D+02 2.50D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 6.84D-01 6.58D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.26D-04 7.77D-04. 65 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.84D-08 1.63D-05. 5 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.70D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 7.29D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 552 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.542 18.605 216.065 6.981 -5.086 134.890 396.235 48.133 414.449 30.109 -8.487 226.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3346.100S 2017-04-26T04:10:17.000+02:00 -88.06729 -14.04389 -13.98268 -9.93916 -9.93013 -9.92193 -9.92069 -9.90855 -9.90795 -9.90402 -9.90323 -9.90307 -9.90284 -9.90232 -9.90182 -9.89824 -9.87274 -9.87183 -7.66807 -5.69166 -5.68689 -5.67646 -0.89732 -0.82771 -0.77028 -0.73576 -0.70652 -0.69165 -0.65777 -0.65480 -0.64281 -0.62325 -0.58482 -0.58229 -0.56846 -0.55133 -0.52057 -0.50460 -0.49055 -0.46792 -0.43589 -0.42758 -0.41608 -0.40908 -0.39730 -0.38894 -0.38598 -0.37693 -0.37421 -0.36793 -0.36609 -0.36108 -0.35456 -0.34097 -0.33719 -0.33290 -0.32883 -0.32186 -0.31423 -0.31263 -0.30362 -0.29464 -0.28546 -0.27776 -0.27509 -0.26621 -0.24029 -0.20082 -0.18112 -0.18006 -0.15419 -0.04654 -0.02231 0.02128 0.03382 0.03731 0.04879 0.07747 0.08245 0.09439 0.09985 0.10787 0.11399 0.11716 0.12352 0.12650 0.13301 0.13671 0.14253 0.14661 0.15122 0.15751 0.16274 0.16298 0.16808 0.17169 0.17585 0.17717 0.18275 0.18693 0.19508 0.19731 0.20808 0.21228 0.21803 0.22594 0.23240 0.23519 0.23924 0.24758 0.25215 0.25749 0.26493 0.27297 0.28234 0.28726 0.29360 0.30043 0.30734 0.31210 0.31864 0.32455 0.33660 0.34481 0.35185 0.35671 0.35766 0.36858 0.36969 0.37593 0.37814 0.38839 0.39312 0.40062 0.40704 0.41338 0.41679 0.42533 0.42869 0.43578 0.44940 0.45876 0.46923 0.47210 0.48165 0.49692 0.50294 0.51234 0.52291 0.53268 0.54429 0.55998 0.57303 0.58593 0.59703 0.60950 0.62052 0.63382 0.65311 0.66408 0.66581 0.68930 0.69556 0.70717 0.77766 0.78731 0.79552 0.81561 0.83715 0.85189 0.86498 0.87372 0.89634 0.91492 0.93932 0.95027 0.97001 0.97477 0.98614 0.99038 1.02353 1.02789 1.03897 1.05835 1.07489 1.07837 1.08283 1.09184 1.09825 1.10476 1.12123 1.14021 1.14365 1.14827 1.16494 1.17389 1.18381 1.19704 1.20223 1.21970 1.25716 1.29587 1.31996 1.33221 1.35177 1.37577 1.42538 1.45790 1.48819 1.56526 5.15985 5.19153 5.21569 7.46246 22.32945 22.51309 22.53231 22.54926 22.57649 22.59771 22.60089 22.61195 22.65465 22.66202 22.67578 22.71015 22.72108 22.76566 22.81217 31.50147 31.55599 191.71180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S N N 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 H H H 0.159274 -0.105346 -0.413606 -0.193016 -0.005379 0.389539 0.093928 -0.770712 -0.794605 -0.435420 0.228717 -0.636865 -0.632326 -0.407639 -0.345827 -0.258139 -0.204612 -0.843806 0.217928 0.212436 0.209091 0.212189 0.253835 0.228378 0.224257 0.246294 0.267349 0.303567 0.259045 0.246498 0.189790 0.214804 0.214819 0.191659 0.231258 0.229578 0.247939 0.250219 0.261906 0.263001 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 S N N C C C C C C C C C C C C C C C 0.159274 -0.105346 -0.110040 0.024912 0.207057 0.389539 0.093928 -0.095597 -0.095676 -0.168071 0.228717 0.014226 0.005410 -0.148594 -0.116249 -0.258139 0.043327 -0.068679 0.00000 1.29692690e-01 1.09737379e+00 3.84225123e-01 2.38542123e+02 1.86051782e+01 2.16064739e+02 6.98080941e+00 -5.08608592e+00 1.34890196e+02 -7.1193 -0.0017 0.0018 0.0019 4.5856 9.0663 27.3419 30.0132 39.8057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2022 29.8934 39.6927 49.6724 69.0038 91.0927 118.5094 136.8174 172.7097 183.8255 190.3394 209.1267 229.8977 234.2404 248.5484 274.2346 290.8373 295.2641 305.7299 332.4735 358.6434 376.3732 389.8377 429.0145 439.7917 485.7579 499.5331 510.0192 578.1225 591.6360 598.2092 639.1368 640.9680 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