Gaussian 09 GINC-KIMIK2132 CBGUSER 000077273 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 335.16629999999975 0 1 AuxInfo=1/0/N:17,18,20,22,7,14,16,8,6,21,13,19,15,10,9,12,11,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40ClClSNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4;s4;s3s9;s3s10;s9;s10;s1s11;s12;s5;s5;s2s13;s14;s15s19;s16s20;s6;s6;s7;s7;s8;s8;s13;s14;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1826.inp" -scrdir="/scratch/" chk=000077273.chk nprocshared=8 mem=31GB #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 000077273 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 35 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 20 20 21 22 15 19 11 12 6 9 10 8 17 18 7 23 24 8 25 26 27 28 11 13 12 14 15 16 19 29 20 30 21 22 31 32 33 34 35 36 37 21 22 38 39 40 1.74 1.7216 1.7818 1.782 1.4688 1.4178 1.4179 1.4579 1.4641 1.464 1.5298 1.0965 1.0896 1.5303 1.0947 1.096 1.0984 1.0965 1.409 1.4122 1.409 1.4121 1.4061 1.4062 1.3976 1.0867 1.3976 1.0848 1.3908 1.391 1.0882 1.0939 1.0961 1.0968 1.0961 1.0958 1.0958 1.3865 1.3865 1.0862 1.0879 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 9 8 8 17 4 4 4 7 7 23 6 6 6 8 8 25 5 5 5 7 7 27 4 4 11 4 4 12 3 3 9 3 3 10 9 9 19 10 10 20 1 1 11 12 12 22 5 5 5 32 32 33 5 5 5 35 35 36 2 2 13 14 14 22 15 15 19 16 16 20 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 9 10 10 17 18 18 7 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 13 13 12 14 14 9 15 15 10 16 16 19 29 29 20 30 30 11 21 21 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 13 21 21 22 38 38 19 39 39 20 40 40 101.8031 117.4282 117.4011 125.0881 110.624 110.6281 110.277 110.1876 110.8571 115.4167 110.9637 105.8261 103.3227 112.9592 111.7298 109.2076 107.1958 111.411 103.9762 111.9741 110.6805 110.0806 108.543 109.3867 105.9839 121.0224 121.9746 116.9813 121.0161 121.9803 116.9819 122.4176 116.7692 120.7927 122.4164 116.7751 120.7881 121.9778 121.1964 116.8132 121.987 122.9949 114.9152 123.737 115.5206 120.7421 120.7392 120.834 118.4268 112.1701 112.3981 110.2132 109.0676 104.9884 107.6473 112.1917 110.5164 110.595 108.4113 108.4239 106.5025 119.9986 120.014 119.9868 119.9832 119.9556 120.0556 119.5078 120.5822 119.9094 119.5093 120.2077 120.2821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 12 12 11 11 9 9 9 10 10 10 6 6 10 10 6 6 9 9 17 17 17 18 18 18 8 8 8 18 18 18 8 8 8 17 17 17 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 3 3 9 9 3 3 10 10 9 9 29 29 10 10 30 30 1 1 11 11 12 12 31 31 2 2 13 13 14 14 38 38 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 11 11 12 12 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 9 15 10 16 7 23 24 7 23 24 11 13 11 13 12 14 12 14 7 27 28 7 27 28 32 33 34 32 33 34 35 36 37 35 36 37 8 25 26 8 25 26 8 25 26 5 27 28 5 27 28 5 27 28 3 15 3 15 19 29 19 29 3 16 3 16 20 30 20 30 1 21 1 21 22 31 22 31 2 21 2 21 22 38 22 38 19 39 19 39 20 40 20 40 15 39 15 39 16 40 16 40 18.6071 -163.0282 -18.6115 163.0228 -64.878 58.3529 175.358 118.2571 -118.512 -1.5069 162.3503 -19.397 -21.0515 157.2012 -162.3557 19.3896 21.0453 -157.2094 -60.8715 60.3844 177.2164 176.6265 -62.1176 54.7143 69.8833 -53.4484 -173.5249 -167.41 69.2583 -50.8182 61.7564 -59.365 -177.0507 -60.948 177.9306 60.2449 -59.3132 61.649 176.1161 177.518 -61.5197 52.9474 66.1044 -172.9333 -58.4662 -59.2343 178.2847 63.0745 177.2615 54.7804 -60.4297 64.1257 -58.3554 -173.5655 -2.0823 179.6174 179.581 1.2806 -179.3781 -0.7083 -1.0583 177.6115 2.0913 -179.6072 -179.57 -1.2685 179.3546 3.2302 1.0331 -175.0914 1.0484 -179.1461 179.4414 -0.753 179.1581 -0.9265 0.7641 -179.3205 179.9794 0.281 1.2543 -178.4441 -0.2657 -179.4095 176.1506 -2.9932 179.7514 0.0163 -0.0694 -179.8045 0.0476 179.6879 -179.8698 -0.2295 -179.3953 0.3416 0.3031 -179.96 -0.2943 -179.9343 178.8486 -0.7914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 227 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79914 LenC2= 14064 LenP2D= 43391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.27D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00384 0.00388 0.00823 0.00852 0.00945 0.01103 0.01366 0.01710 0.01750 0.01795 0.01893 0.01969 0.02006 0.02058 0.02068 0.02077 0.02108 0.02143 0.02154 0.02189 0.02192 0.02212 0.02226 0.02241 0.02245 0.02465 0.03651 0.04238 0.04844 0.04859 0.05547 0.05647 0.07071 0.07080 0.07432 0.07524 0.08211 0.09388 0.09498 0.12142 0.12933 0.13022 0.15095 0.15586 0.15980 0.15998 0.16000 0.16000 0.16002 0.16005 0.16016 0.16030 0.16095 0.16156 0.17828 0.18390 0.18823 0.21502 0.21972 0.22144 0.22378 0.22711 0.23244 0.23567 0.23986 0.24343 0.24766 0.25042 0.25223 0.25507 0.26447 0.26845 0.29385 0.29661 0.30264 0.32240 0.32523 0.33889 0.34043 0.34067 0.34097 0.34117 0.34140 0.34156 0.34222 0.34378 0.34433 0.34815 0.34957 0.35043 0.35195 0.35279 0.35293 0.35499 0.35614 0.36542 0.36743 0.36847 0.38056 0.39389 0.40751 0.41278 0.41457 0.42760 0.43535 0.44222 0.45416 0.45537 0.46202 0.47137 0.47379 0.48368 0.51396 RFO step: Lambda=-1.99155746D-07. 1 2 3 0.00146650 0.00000113 0.00000000 0.00000111 0.00000095 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.43912 3.44549 3.45885 3.47563 2.80813 2.68578 2.70651 2.80403 2.79087 2.79380 2.92122 2.09786 2.08261 2.92105 2.08943 2.09298 2.11527 2.08970 2.70096 2.68712 2.68369 2.68453 2.66073 2.66112 2.65269 2.06231 2.66742 2.06680 2.66520 2.67190 2.06952 2.08644 2.11686 2.08779 2.11533 2.08649 2.08844 2.65525 2.66931 2.06997 2.06249 2.06843 1.69330 2.08356 2.08472 2.08743 1.97348 1.96761 1.95303 1.96318 1.94738 1.86968 1.93842 1.85070 1.88900 1.94621 1.94507 1.88073 1.90029 1.93001 1.85974 1.96388 1.94997 1.88323 1.90610 1.88932 1.86774 2.09982 2.10787 2.07549 2.09805 2.12553 2.05940 2.07846 2.12242 2.07985 2.08014 2.08156 2.12032 2.08604 2.10568 2.09141 2.10592 2.09353 2.08368 2.08950 2.05071 2.14222 2.09285 2.08549 2.10476 1.92856 1.97188 1.91375 1.88206 1.87934 1.88542 1.97961 1.91321 1.91294 1.88819 1.88209 1.88531 2.06813 2.07011 2.14492 2.10488 2.08211 2.09604 2.03742 2.11634 2.12939 2.08207 2.09511 2.10597 0.64386 -2.57358 -0.63780 2.55511 -1.06864 1.12324 -3.09544 2.32351 -1.76778 0.29671 2.71066 -0.43559 -0.68189 2.45504 -2.70399 0.46007 0.68872 -2.43040 -1.33669 0.81491 2.86337 2.70942 -1.42218 0.62629 0.98963 -1.12065 3.05849 -3.04892 1.12399 -0.98006 1.12783 -0.98456 -3.05097 -1.11990 3.05090 0.98448 -1.13370 0.99388 3.02836 2.95274 -1.20287 0.83161 0.90447 3.03204 -1.21666 -1.04556 3.06173 1.03402 3.08437 0.90848 -1.11923 1.04672 -1.12918 3.12630 -0.09011 3.12545 3.05606 -0.01157 3.13327 -0.02005 -0.01293 3.11694 0.07732 -3.11676 -3.08590 0.00320 -3.13236 0.01977 0.03122 -3.09983 0.06234 -3.03652 3.12803 0.02917 3.05418 -0.07338 -0.03487 3.12075 -3.12791 0.02195 0.02531 -3.10801 -0.03427 3.12610 3.09684 -0.02597 -3.12039 0.01205 -0.02063 3.11180 0.03189 -3.11902 -3.12389 0.00839 -3.13869 0.01213 -0.00538 -3.13774 0.00220 -3.13002 3.12487 -0.00735 0.00013 0.00013 0.00002 0.00002 -0.00004 0.00003 -0.00008 0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00002 -0.00005 0.00000 -0.00006 -0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00007 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 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-0.00041 -0.00062 -0.00054 -0.00046 -0.00067 -0.00059 0.00059 0.00026 0.00077 0.00044 -0.00011 0.00005 -0.00028 -0.00013 0.00001 -0.00005 0.00024 0.00017 0.00019 -0.00006 -0.00004 -0.00028 -0.00070 -0.00060 -0.00036 -0.00025 -0.00021 0.00004 -0.00016 0.00010 0.00008 -0.00006 -0.00007 -0.00022 -0.00012 -0.00009 0.00013 0.00015 0.00002 0.00003 -0.00008 -0.00007 0.00000 0.00012 -0.00025 -0.00013 0.00010 0.00008 0.00025 0.00023 0.00013 0.00001 0.00010 -0.00002 0.00048 0.00045 0.00016 0.00016 -0.00009 0.00017 -0.00009 0.00010 -0.00002 -0.00004 0.00003 -0.00007 0.00001 0.00000 -0.00003 -0.00004 -0.00011 -0.00004 -0.00010 -0.00002 -0.00014 -0.00005 -0.00002 0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00005 0.00002 -0.00002 -0.00007 -0.00002 -0.00004 -0.00004 -0.00005 0.00000 -0.00004 -0.00004 0.00000 -0.00005 -0.00004 0.00003 -0.00002 -0.00014 -0.00002 0.00011 0.00014 -0.00017 -0.00018 0.00012 -0.00001 -0.00002 0.00000 0.00009 -0.00001 -0.00018 -0.00011 0.00020 0.00000 0.00010 0.00001 0.00004 -0.00008 0.00014 -0.00007 -0.00004 0.00015 -0.00010 -0.00005 0.00001 0.00006 -0.00006 0.00018 -0.00008 -0.00009 0.00032 -0.00040 0.00008 0.00004 0.00009 -0.00012 0.00005 0.00004 -0.00008 -0.00017 -0.00010 0.00026 -0.00003 -0.00004 0.00007 -0.00002 0.00000 0.00000 -0.00008 0.00012 -0.00003 0.00000 -0.00003 -0.00003 0.00003 -0.00003 0.00006 -0.00014 0.00003 0.00012 0.00002 -0.00019 0.00017 -0.00027 0.00001 0.00026 -0.00006 -0.00003 0.00008 -0.00109 -0.00081 0.00060 0.00065 0.00013 0.00007 0.00024 0.00091 0.00085 0.00102 0.00060 0.00086 -0.00020 0.00006 -0.00110 -0.00149 -0.00032 -0.00071 -0.00143 -0.00120 -0.00129 -0.00140 -0.00118 -0.00127 -0.00100 -0.00090 -0.00086 -0.00087 -0.00076 -0.00073 0.00041 0.00040 0.00035 0.00029 0.00027 0.00023 -0.00048 -0.00036 -0.00040 -0.00049 -0.00037 -0.00042 -0.00059 -0.00047 -0.00051 -0.00073 -0.00090 -0.00088 -0.00064 -0.00080 -0.00078 -0.00088 -0.00104 -0.00103 0.00091 0.00064 0.00066 0.00039 -0.00045 -0.00032 -0.00020 -0.00006 -0.00005 -0.00011 0.00033 0.00027 0.00023 -0.00010 -0.00015 -0.00049 -0.00076 -0.00057 -0.00047 -0.00028 -0.00021 -0.00013 -0.00017 -0.00009 0.00003 -0.00011 -0.00010 -0.00024 -0.00007 -0.00006 0.00027 0.00028 0.00017 0.00001 -0.00002 -0.00018 -0.00006 0.00012 -0.00014 0.00004 0.00008 0.00024 0.00021 0.00038 0.00017 0.00000 0.00016 -0.00002 3.43960 3.44594 3.45901 3.47579 2.80803 2.68594 2.70642 2.80412 2.79085 2.79376 2.92124 2.09779 2.08262 2.92105 2.08940 2.09293 2.11516 2.08965 2.70086 2.68711 2.68356 2.68448 2.66071 2.66117 2.65264 2.06231 2.66742 2.06681 2.66515 2.67193 2.06950 2.08638 2.11685 2.08775 2.11529 2.08644 2.08843 2.65521 2.66927 2.06996 2.06244 2.06839 1.69332 2.08354 2.08459 2.08741 1.97359 1.96775 1.95286 1.96301 1.94750 1.86967 1.93840 1.85069 1.88909 1.94620 1.94489 1.88062 1.90049 1.93001 1.85984 1.96389 1.95001 1.88315 1.90624 1.88925 1.86770 2.09998 2.10776 2.07544 2.09806 2.12558 2.05933 2.07865 2.12234 2.07976 2.08046 2.08116 2.12039 2.08607 2.10577 2.09129 2.10597 2.09357 2.08360 2.08934 2.05061 2.14248 2.09282 2.08545 2.10483 1.92854 1.97188 1.91375 1.88199 1.87946 1.88539 1.97961 1.91318 1.91291 1.88821 1.88206 1.88537 2.06799 2.07013 2.14504 2.10490 2.08192 2.09621 2.03715 2.11635 2.12965 2.08201 2.09509 2.10605 0.64276 -2.57439 -0.63719 2.55576 -1.06851 1.12331 -3.09520 2.32442 -1.76694 0.29773 2.71126 -0.43474 -0.68209 2.45510 -2.70509 0.45857 0.68841 -2.43112 -1.33811 0.81370 2.86208 2.70801 -1.42336 0.62502 0.98863 -1.12154 3.05763 -3.04979 1.12323 -0.98079 1.12824 -0.98416 -3.05062 -1.11961 3.05117 0.98471 -1.13418 0.99352 3.02796 2.95224 -1.20324 0.83119 0.90388 3.03158 -1.21717 -1.04629 3.06083 1.03315 3.08374 0.90768 -1.12001 1.04584 -1.13022 3.12528 -0.08920 3.12609 3.05672 -0.01118 3.13282 -0.02037 -0.01312 3.11688 0.07727 -3.11687 -3.08557 0.00347 -3.13213 0.01967 0.03106 -3.10032 0.06158 -3.03709 3.12756 0.02889 3.05398 -0.07351 -0.03504 3.12066 -3.12788 0.02185 0.02521 -3.10825 -0.03433 3.12604 3.09711 -0.02570 -3.12022 0.01205 -0.02065 3.11163 0.03183 -3.11891 -3.12403 0.00842 -3.13861 0.01238 -0.00516 -3.13736 0.00237 -3.13002 3.12503 -0.00737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000021 0.006916 0.001467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.148998e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 20 20 21 22 15 19 11 12 6 9 10 8 17 18 7 23 24 8 25 26 27 28 11 13 12 14 15 16 19 29 20 30 21 22 31 32 33 34 35 36 37 21 22 38 39 40 1.8199 1.8233 1.8303 1.8392 1.486 1.4213 1.4322 1.4838 1.4769 1.4784 1.5458 1.1101 1.1021 1.5458 1.1057 1.1076 1.1194 1.1058 1.4293 1.422 1.4201 1.4206 1.408 1.4082 1.4037 1.0913 1.4115 1.0937 1.4104 1.4139 1.0951 1.1041 1.1202 1.1048 1.1194 1.1041 1.1052 1.4051 1.4125 1.0954 1.0914 1.0946 -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 = -0.0001|-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 = -0.0001|-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 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 11 6 6 9 8 8 17 4 4 4 7 7 23 6 6 6 8 8 25 5 5 5 7 7 27 4 4 11 4 4 12 3 3 9 3 3 10 9 9 19 10 10 20 1 1 11 12 12 22 5 5 5 32 32 33 5 5 5 35 35 36 2 2 13 14 14 22 15 15 19 16 16 20 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 9 10 10 17 18 18 7 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 13 13 12 14 14 9 15 15 10 16 16 19 29 29 20 30 30 11 21 21 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 13 21 21 22 38 38 19 39 39 20 40 40 97.0188 119.3791 119.4458 119.6011 113.072 112.7358 111.9002 112.4822 111.5765 107.1249 111.063 106.037 108.2316 111.5096 111.4445 107.7579 108.8787 110.5813 106.5555 112.5221 111.7252 107.9013 109.2116 108.2501 107.0138 120.3111 120.7718 118.9166 120.2095 121.7836 117.9948 119.0871 121.6055 119.1669 119.183 119.2645 121.4851 119.5211 120.6466 119.8289 120.6603 119.9506 119.3864 119.7197 117.4972 122.7399 119.9113 119.4898 120.594 110.4982 112.9804 109.6497 107.8343 107.678 108.0264 113.4231 109.6189 109.6033 108.1851 107.8356 108.0203 118.4951 118.6083 122.8949 120.6006 119.2963 120.0944 116.7356 121.2573 122.005 119.2936 120.0411 120.6631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 12 12 11 11 9 9 9 10 10 10 6 6 10 10 6 6 9 9 17 17 17 18 18 18 8 8 8 18 18 18 8 8 8 17 17 17 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 3 3 9 9 3 3 10 10 9 9 29 29 10 10 30 30 1 1 11 11 12 12 31 31 2 2 13 13 14 14 38 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 11 11 12 12 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 9 15 10 16 7 23 24 7 23 24 11 13 11 13 12 14 12 14 7 27 28 7 27 28 32 33 34 32 33 34 35 36 37 35 36 37 8 25 26 8 25 26 8 25 26 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0.126 -179.3367 179.0416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 335.16629999999975 AuxInfo=1/0/N:17,18,20,22,7,14,16,8,6,21,13,19,15,10,9,12,11,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40ClClSNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4;s4;s3s9;s3s10;s9;s10;s1s11;s12;s5;s5;s2s13;s14;s15s19;s16s20;s6;s6;s7;s7;s8;s8;s13;s14;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.334005 0.000000 3.178361 6.292971 0.000000 5.238839 5.176998 3.108720 0.000000 7.846096 7.669751 5.403628 3.546178 0.000000 6.503002 5.323763 4.534439 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0.52033 0.25237 0.51725 0.28432 0.51638 0.25632 0.51797 0.29075 0.51613 0.24484 0.51682 0.25637 0.52020 0.24649 0.51117 0.20969 0.51993 0.24328 3.5667 2.4252 0.7721 4.3817 -149.2456 -145.9423 -150.8489 1.1862 2.0835 1.0931 -0.5666 2.7366 -2.1700 1.1862 2.0835 1.0931 188.1738 2.2770 47.9529 92.2606 -6.7000 13.1250 66.2406 14.2767 10.5165 2.0995 -6719.2918 -3579.2664 -1280.6753 -13.1432 77.4878 -99.5859 -125.5200 -9.1368 -156.8659 -1726.4910 -1351.3712 -826.6883 -100.3795 -12.8521 -7.2548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.16629999999975 AuxInfo=1/0/N:17,18,20,22,7,14,16,8,6,21,13,19,15,10,9,12,11,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40ClClSNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4;s4;s3s9;s3s10;s9;s10;s1s11;s12;s5;s5;s2s13;s14;s15s19;s16s20;s6;s6;s7;s7;s8;s8;s13;s14;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.542065 0.000000 3.270991 6.453983 0.000000 5.269477 5.249569 3.061757 0.000000 7.954326 7.877482 5.332134 3.694301 0.000000 6.559310 5.451213 4.450064 1.485997 3.026137 0.000000 6.766623 5.445706 4.917192 2.520839 2.519563 1.545842 0.000000 6.858498 6.610571 4.665512 3.077109 1.483828 2.555626 1.545753 0.000000 4.128112 4.112184 2.817195 1.421252 4.740736 2.510051 3.093259 3.758586 0.000000 5.550989 6.427210 2.819004 1.432223 4.106192 2.520313 3.710326 3.913007 2.466207 0.000000 2.799141 4.628182 1.830347 2.472501 5.495047 3.787979 4.217975 4.496890 1.429286 2.968199 0.000000 4.821968 6.971287 1.839227 2.472838 4.880848 3.786376 4.730181 4.630429 2.967711 1.420150 2.748753 0.000000 4.622750 2.781532 4.137007 2.471815 5.468963 2.929564 3.286811 4.352540 1.421963 3.681706 2.455668 4.343024 0.000000 6.879029 7.347243 4.132436 2.492519 4.420504 2.967535 4.355557 4.629650 3.681736 1.420592 4.336967 2.434925 4.677367 0.000000 1.819904 4.082193 2.834397 3.749440 6.707425 4.929665 5.188374 5.557067 2.446804 4.332425 1.407997 4.032551 2.803129 5.656879 0.000000 5.649229 8.243033 2.810340 3.770777 5.774022 4.960197 5.990375 5.782833 4.333639 2.467557 4.012027 1.408206 5.669266 2.822948 5.164915 0.000000 9.278080 8.581074 6.784067 4.889958 1.476867 3.886733 3.167358 2.469910 5.911782 5.398919 6.802751 6.297437 6.408086 5.516487 7.951995 7.160661 0.000000 8.076951 8.903243 5.241666 4.417219 1.478413 4.159021 3.800268 2.466396 5.433439 4.471399 5.868694 4.869682 6.398118 4.810369 7.106227 5.526973 2.448598 0.000000 4.067131 1.823273 4.631712 3.746539 6.671105 4.314621 4.466967 5.425188 2.441224 4.839874 2.804961 5.227761 1.403743 5.920582 2.397173 6.512390 7.608332 7.523806 0.000000 7.493555 8.579376 4.644609 3.780551 5.360339 4.358813 5.686728 5.760897 4.856221 2.460819 5.236455 2.807554 5.939302 1.411537 6.524194 2.439019 6.454157 5.438670 7.094375 0.000000 2.769714 2.784236 4.160811 4.289462 7.254061 5.184497 5.328442 5.988723 2.868214 5.148028 2.473764 5.148997 2.467226 6.376033 1.410362 6.343492 8.341181 7.877058 1.405096 7.388825 0.000000 6.969357 8.985722 4.131410 4.287389 5.977265 5.195137 6.396239 6.269499 5.128177 2.855329 5.115452 2.442934 6.365926 2.453088 6.326400 1.413911 7.223552 5.776645 7.358244 1.412539 7.384027 0.000000 6.987136 5.044225 5.203506 2.157290 3.973171 1.110139 2.203531 3.517963 2.865095 3.142699 4.270004 4.474606 2.825335 3.354771 5.251524 5.598462 4.593691 5.196146 4.189723 4.750353 5.263603 5.718498 0.000000 7.318969 6.540355 4.828182 2.094563 2.552621 1.102072 2.132012 2.673794 3.396741 2.544719 4.534896 3.852738 3.994057 2.550152 5.792933 4.812797 3.367382 3.626932 5.384515 3.832500 6.187565 4.805711 1.792347 0.000000 6.179833 4.542939 4.860905 2.782956 3.456397 2.204977 1.105678 2.172071 2.806559 4.149374 3.855378 5.018754 2.685362 5.010964 4.575933 6.375786 4.097780 4.603874 3.650138 6.362598 4.526017 6.955927 2.623635 3.070981 0.000000 7.806418 5.848903 6.012926 3.447841 2.792627 2.158861 1.107557 2.195382 4.059392 4.572838 5.268061 5.707103 4.011661 4.975949 6.180827 6.909289 2.894064 4.233612 5.162993 6.305526 6.172104 7.167190 2.433896 2.499473 1.774004 0.000000 7.221364 6.840423 5.352864 4.051780 2.164324 3.517254 2.186549 1.119352 4.491884 4.971644 5.124539 5.585909 4.909844 5.745688 6.005178 6.755187 2.669144 2.935855 5.804898 6.866895 6.333651 7.321036 4.364615 3.723672 2.452143 2.561506 0.000000 5.942535 6.507093 3.646627 2.708798 2.105541 2.769932 2.163975 1.105820 3.254187 3.399821 3.697477 3.830918 4.118358 4.357022 4.793405 5.000718 3.387485 2.525485 5.100025 5.394262 5.429281 5.676333 3.824585 2.981066 2.510022 3.091986 1.788897 0.000000 5.713486 2.891915 5.005794 2.720168 5.356870 2.623258 3.002104 4.345883 2.189758 3.990244 3.452662 4.927421 1.091329 4.726307 3.893943 6.219651 6.094530 6.476519 2.164604 6.070632 3.444331 6.718865 2.169057 3.683902 2.511081 3.461861 4.907394 4.380608 0.000000 7.588622 7.267223 5.001439 2.734424 4.342047 2.664977 4.117342 4.627654 3.983195 2.183037 4.918586 3.432053 4.712488 1.093702 6.193725 3.915999 5.204360 4.998015 6.039781 2.168801 6.714609 3.437395 2.796865 2.118118 4.859299 4.518580 5.730533 4.610215 4.506704 0.000000 5.475442 8.792614 2.921359 4.639661 6.559277 5.911865 6.830522 6.508473 4.994329 3.451761 4.378195 2.168114 6.340485 3.917880 5.354404 1.095141 7.982236 6.148150 7.020038 3.437586 6.639425 2.185093 6.582127 5.822198 7.130075 7.801901 7.401263 5.621067 7.007986 5.010768 0.000000 9.419939 8.063526 7.110829 4.824497 2.131237 3.580235 2.840658 2.713110 5.793761 5.507090 6.857977 6.577334 6.066875 5.570532 7.948573 7.527463 1.104098 3.407072 7.277576 6.640316 8.166729 7.550912 4.056123 3.170617 3.755553 2.217895 2.925886 3.762072 5.585022 5.077831 8.421893 0.000000 9.603709 8.962510 7.277107 5.644808 2.174343 4.714880 3.711163 2.816131 6.513159 6.243071 7.306043 7.026179 6.959080 6.505316 8.361005 7.927694 1.120196 2.793221 8.046857 7.439698 8.722946 8.107506 5.440145 4.349725 4.449739 3.426075 2.554284 3.711390 6.695926 6.259875 8.669973 1.797625 0.000000 10.066784 9.511997 7.367144 5.505852 2.121106 4.526434 4.088771 3.417815 6.664655 5.783021 7.545666 6.674020 7.242954 5.660123 8.771028 7.359308 1.104810 2.670850 8.503267 6.419496 9.231859 7.235818 5.189686 3.783042 5.091197 3.795663 3.720115 4.209851 6.905705 5.310770 8.194389 1.783389 1.800392 0.000000 8.339244 9.307336 5.720986 5.206462 2.180470 4.967600 4.319077 2.820854 6.046769 5.385336 6.365196 5.654043 6.955892 5.862208 7.488764 6.340451 2.797844 1.119386 7.966798 6.491960 8.244956 6.720463 6.008638 4.575864 4.969204 4.715599 2.865645 2.871917 7.083750 6.074935 6.844516 3.823446 2.679535 3.115483 0.000000 7.243318 8.630564 4.282853 3.939462 2.121545 4.058620 3.946636 2.692345 4.899311 3.789643 5.136183 3.944075 6.031429 4.277457 6.398430 4.549300 3.399686 1.104122 7.107184 4.805996 7.309888 4.937365 5.147257 3.617120 4.645155 4.617031 3.327459 2.291161 6.268207 4.692328 5.097936 4.232628 3.812978 3.660431 1.800987 0.000000 8.985678 9.798174 5.995617 5.093695 2.122125 4.756864 4.589109 3.415251 6.247759 4.937283 6.725346 5.364405 7.232208 4.980226 8.020907 5.802368 2.672671 1.105153 8.426919 5.408176 8.818700 5.809613 5.720473 4.010063 5.500626 4.880686 3.914475 3.562351 7.238579 5.107599 6.444850 3.665293 3.117391 2.416621 1.797831 1.787571 0.000000 8.559042 9.354997 5.739715 4.658857 5.904072 5.001467 6.356692 6.478549 5.793606 3.446688 6.277930 3.902896 6.772781 2.169206 7.554149 3.434714 6.827995 6.008628 7.968213 1.095379 8.352386 2.178715 5.266810 4.339525 7.115089 6.835594 7.587316 6.240614 6.777270 2.484335 4.349105 6.970287 7.865265 6.640957 7.095836 5.503951 5.802992 0.000000 2.898201 2.935300 5.016863 5.380807 8.266574 6.247174 6.311422 6.955505 3.959562 6.213308 3.461150 6.129510 3.459437 7.437863 2.185806 7.262183 9.326514 8.868202 2.188844 8.412067 1.091420 8.343894 6.282352 7.265035 5.436729 7.113408 7.205353 6.395824 4.347052 7.782758 7.462548 9.140756 9.648982 10.246574 9.171785 8.298474 9.835295 9.376633 0.000000 7.725802 10.010376 4.986831 5.381917 6.874101 6.263067 7.458585 7.266359 6.194563 3.949882 6.094142 3.434776 7.429541 3.447115 7.244960 2.178705 8.080875 6.540399 8.381846 2.184111 8.342285 1.094565 6.766751 5.812809 8.040266 8.207336 8.303902 6.665856 7.790095 4.342446 2.519264 8.458711 8.959299 7.993688 7.458397 5.700758 6.451723 2.520023 9.264939 0.000000 0.2532403 0.1628626 0.1261479 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= 268 268 268 268 268 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79914 LenC2= 13993 LenP2D= 42842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.08D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 268 268 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2084.52060231486 -2084.60154946848 -0.080947153622 -2084.88112759857 -0.279578130087 -2084.86214751240 0.018980086163 -2084.94083857047 -0.078691058069 -2084.94883260418 -0.007994033705 -2084.94923746088 -0.000404856699 -2084.94936591040 -0.000128449521 -2084.94936978276 -0.000003872365 -2084.94952174153 -0.000151958764 -2084.94952248797 -0.000000746446 -2084.94952227703 0.000000210946 -2084.94952276147 -0.000000484445 -2084.94952277395 -0.000000012483 -2084.94952277451 -0.000000000557 -2084.94952277455 -0.000000000035 -2084.94952277457 -0.000000000026 -2084.94952277 17 2.078669432098e+03 -9.393314920585e+03 2.989998649285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189100. IVT= 257750 IEndB= 257750 NGot= 4160749568 MDV= 3386654349 LenX= 3386654349 LenY= 3386575508 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40325464e+00 9.54154681e-01 3.03750856e-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 17 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007105727 -0.027212822 -0.021069385 -0.026789364 0.030412019 0.016544336 -0.002879438 -0.015368342 -0.024758498 0.008000433 0.006203554 0.006619928 0.007303647 -0.003689823 0.003764212 -0.007510147 0.014629929 0.000525476 -0.007290249 0.007636899 -0.004755636 -0.007055232 -0.002100731 0.008083683 0.002785178 -0.001767933 0.005424839 -0.002820161 -0.003036277 0.001945211 -0.008334646 -0.009327957 -0.006370695 0.011321271 -0.005253868 0.005078430 0.005981251 0.011023966 0.010109940 0.002821182 0.003131337 0.009603310 0.011862218 0.020605496 0.019384927 -0.009397360 -0.002500144 -0.005825374 0.011591554 -0.004395368 0.008565821 0.003879103 -0.010945905 0.002725500 0.028109984 -0.024103590 -0.012224444 0.004078930 0.005205874 0.005211906 -0.019988275 0.004789946 -0.001341841 0.010065315 -0.012791880 -0.002767571 -0.007385379 0.002802923 0.005293454 0.005388455 -0.012545143 -0.004328376 -0.007929913 -0.001462278 -0.001154148 0.004612129 0.004990893 0.002709648 -0.002908751 0.012211090 -0.009609687 -0.000403522 -0.006687512 -0.000800246 0.003851867 0.001997708 0.002105544 -0.002929974 0.007484423 0.000289109 -0.004775955 -0.002698815 -0.003609381 -0.005252453 0.001857001 0.004706004 -0.002692597 0.012824975 -0.007242192 0.005565719 -0.002334987 -0.001862587 0.000218307 0.009156686 -0.011710354 -0.004203198 -0.004124331 -0.001693232 0.005683678 0.000340203 0.001949016 0.004543472 0.001474453 0.003692519 -0.003367024 -0.001059657 -0.002018401 0.003355671 -0.005372010 -0.001190766 0.030412019 0.009506873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2084.97534206903 -2084.97535704319 -0.000014974161 -2084.97535623067 0.000000812522 -2084.97535731679 -0.000001086123 -2084.97535736442 -0.000000047627 -2084.97535737840 -0.000000013981 -2084.97535737896 -0.000000000560 -2084.97535737905 -0.000000000085 -2084.97535737902 0.000000000030 -2084.97535738 9 2.077365010634e+03 -9.316792241110e+03 2.952584339237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189100. IVT= 257750 IEndB= 257750 NGot= 4160749568 MDV= 3386654349 LenX= 3386654349 LenY= 3386575508 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710847 -100.709590 -88.108700 -14.045551 -13.991978 -9.981885 -9.978776 -9.976164 -9.963225 -9.957223 -9.945268 -9.939342 -9.929592 -9.927467 -9.919479 -9.918053 -9.915621 -9.914841 -9.913436 -9.912013 -9.909471 -9.904047 -9.189791 -9.188587 -7.709823 -7.015756 -7.014433 -7.001755 -7.001323 -7.000557 -7.000253 -5.732996 -5.728351 -5.718665 -0.897278 -0.836441 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22401 0.97483 1.00985 1.09203 0.92506 1.80053 1.79385 1.79297 0.22735 0.22819 0.22829 0.89664 0.80803 0.79649 0.90252 0.79889 0.78699 0.74383 1.22402 0.97468 1.01017 1.08883 0.92894 1.79457 1.79498 1.79793 0.22791 0.22816 0.22796 0.81961 0.82177 0.85904 0.80346 0.82629 0.88284 0.74107 1.22730 0.97857 1.00647 1.08432 0.87514 1.79303 1.80601 1.79583 0.21156 0.20953 0.21139 0.63296 0.79926 0.66581 0.39209 0.75859 0.53203 1.15909 0.83111 0.80330 0.78345 0.94755 0.95129 1.19361 0.08137 0.12265 0.42527 1.15939 0.83098 0.83085 0.72758 0.89782 0.99295 1.11969 0.07633 0.15032 0.31901 1.17431 0.81420 0.73140 0.66020 0.94590 0.78812 0.90190 0.19331 0.06001 0.13094 1.17429 0.81415 0.72460 0.63650 0.91700 0.87728 0.86640 0.21184 0.14587 0.06505 1.17435 0.81420 0.73097 0.62805 0.78341 0.94979 0.89007 0.02710 0.21514 0.12878 1.17437 0.81396 0.76258 0.31457 0.83479 0.87452 0.86431 -0.04894 -0.06793 -0.08125 1.17437 0.81395 0.76297 0.31189 0.85503 0.82751 0.89072 0.00141 -0.00903 -0.12580 1.17432 0.81387 0.73045 0.66838 0.88712 0.86362 0.85123 0.01049 0.20155 0.14150 1.17438 0.81387 0.73868 0.66412 0.83814 0.92466 0.82497 0.17081 0.12488 0.07718 1.17428 0.81404 0.74576 0.51392 0.89281 0.89079 0.86491 -0.06929 0.24010 0.22346 1.17434 0.81408 0.75056 0.53172 0.85762 0.91170 0.85821 0.11106 0.13086 0.18484 1.17446 0.81387 0.74079 0.72197 0.91988 0.81754 0.80513 -0.09549 0.08631 0.13017 1.17438 0.81407 0.75385 0.53718 0.85156 0.89567 0.86795 0.06587 0.11976 0.18743 1.17430 0.81434 0.73400 0.68659 0.91499 0.82687 0.93201 0.20080 0.12232 0.21176 1.17431 0.81433 0.73498 0.68317 0.91382 0.90249 0.85468 0.20075 0.18470 0.14724 1.17448 0.81394 0.74536 0.68900 0.87380 0.82159 0.84167 -0.05444 0.08933 0.11008 1.17441 0.81413 0.75463 0.53401 0.85725 0.88376 0.86450 0.18463 0.01670 0.15234 1.17431 0.81408 0.74773 0.52711 0.94644 0.84547 0.84587 0.17613 0.10481 0.12411 1.17440 0.81418 0.75365 0.52781 0.85344 0.90786 0.84902 0.14615 0.14402 0.08111 0.51600 0.27330 0.50858 0.23392 0.51323 0.24517 0.51348 0.27689 0.51191 0.29661 0.51350 0.25546 0.51228 0.20883 0.51638 0.23971 0.51362 0.23563 0.51544 0.26298 0.50827 0.29991 0.51318 0.26202 0.50922 0.30058 0.51297 0.24837 0.51323 0.26818 0.51553 0.25504 0.50673 0.20915 0.51505 0.25092 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 Cl Cl S N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.030347 -0.055015 0.279036 -0.298681 -0.104912 -0.400288 -0.432967 -0.341886 0.559026 0.496967 -0.342533 -0.351684 -0.290781 -0.324979 -0.114640 -0.267726 -0.618001 -0.610463 -0.104795 -0.236358 -0.306062 -0.251638 0.210696 0.257505 0.241594 0.209624 0.191480 0.231044 0.278885 0.243913 0.250750 0.221582 0.191818 0.224795 0.190202 0.238662 0.218598 0.229427 0.284120 0.234034 0.00000 1.48940547e+00 6.98081097e-01 4.04083080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7857 1.7743 1.0271 4.3052 -152.0896 -144.8694 -151.4313 -0.2835 2.8675 -0.7491 -2.6262 4.5941 -1.9679 -0.2835 2.8675 -0.7491 170.9796 -0.3179 62.0117 93.5273 -9.4255 12.6769 68.8271 11.5460 14.4517 -0.1320 -6552.1188 -3729.8583 -1633.5275 -80.6684 141.5593 -203.7899 -105.4720 73.4890 -129.6874 -1721.1599 -1383.9536 -914.9429 -118.9756 20.6938 -54.0131 0 -2084.9753574 5.693E-9 3.97E-5 -1.9524893,3.4155712,-1.4630819,-0.2107527,2.1318825,-0.5569471 C01 [X(C17H18Cl2N2S1)] 1.4894055 0.6980811 0.4040831 @ -0.000050733 -0.000073873 -0.000094398 -0.000075996 0.000082029 0.000065864 -0.000003323 -0.000040893 -0.000017692 0.000045082 -0.000000507 -0.000009555 0.000007846 0.000009558 -0.000012490 -0.000011726 -0.000057480 0.000075780 -0.000005098 0.000016039 -0.000037803 -0.000018122 0.000023986 -0.000007267 -0.000044987 -0.000040977 -0.000047536 -0.000043448 0.000010369 -0.000017612 -0.000010061 0.000027731 -0.000000520 0.000030214 0.000096845 0.000076929 -0.000019592 0.000005955 0.000006872 -0.000013583 -0.000003755 -0.000013568 0.000089058 0.000144284 0.000152787 0.000005028 -0.000055205 -0.000029802 0.000006377 -0.000007636 -0.000010901 -0.000001303 0.000008340 -0.000004704 0.000143290 -0.000107491 -0.000085539 0.000005282 -0.000019468 -0.000017621 -0.000075024 -0.000015500 -0.000015089 -0.000010042 0.000015036 0.000012584 0.000021257 0.000000153 -0.000030508 0.000006802 -0.000005875 0.000001316 -0.000000723 -0.000015750 0.000025484 -0.000011469 -0.000019835 -0.000003197 0.000011601 -0.000038349 0.000025445 0.000003415 0.000017968 0.000001179 -0.000011418 0.000009682 -0.000004725 0.000011937 0.000010048 -0.000000475 -0.000000587 0.000011063 0.000006550 0.000011467 -0.000004751 -0.000021239 0.000007404 -0.000014313 0.000017795 -0.000010363 0.000007101 0.000000215 0.000006401 -0.000011499 0.000026428 0.000007520 0.000015850 0.000002762 -0.000002969 -0.000001432 -0.000001391 -0.000010541 0.000016469 0.000002301 0.000020084 -0.000001978 -0.000011531 -0.000008959 0.000008064 -0.000005131 335.16629999999975 AuxInfo=1/0/N:17,18,20,22,7,14,16,8,6,21,13,19,15,10,9,12,11,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40ClClSNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4;s4;s3s9;s3s10;s9;s10;s1s11;s12;s5;s5;s2s13;s14;s15s19;s16s20;s6;s6;s7;s7;s8;s8;s13;s14;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000077273 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18Cl2N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.16629999999975 0 1 AuxInfo=1/0/N:17,18,20,22,7,14,16,8,6,21,13,19,15,10,9,12,11,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40ClClSNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4;s4;s3s9;s3s10;s9;s10;s1s11;s12;s5;s5;s2s13;s14;s15s19;s16s20;s6;s6;s7;s7;s8;s8;s13;s14;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-896.inp" -scrdir="/scratch/" chk=000077273-Freq.chk nprocshared=8 mem=31GB #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 000077273 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 35 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000074 0.064216 0.026736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.777861e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2201.8675705537 280 636 280 92 92 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 0 335.16629999999975 AuxInfo=1/0/N:17,18,20,22,7,14,16,8,6,21,13,19,15,10,9,12,11,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40ClClSNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4;s4;s3s9;s3s10;s9;s10;s1s11;s12;s5;s5;s2s13;s14;s15s19;s16s20;s6;s6;s7;s7;s8;s8;s13;s14;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.542065 0.000000 3.270991 6.453983 0.000000 5.269477 5.249569 3.061757 0.000000 7.954326 7.877482 5.332134 3.694302 0.000000 6.559310 5.451213 4.450064 1.485997 3.026137 0.000000 6.766623 5.445706 4.917192 2.520839 2.519562 1.545841 0.000000 6.858498 6.610571 4.665512 3.077109 1.483827 2.555626 1.545753 0.000000 4.128111 4.112184 2.817195 1.421251 4.740736 2.510051 3.093259 3.758586 0.000000 5.550988 6.427210 2.819004 1.432224 4.106192 2.520313 3.710325 3.913007 2.466207 0.000000 2.799140 4.628183 1.830347 2.472501 5.495047 3.787979 4.217975 4.496890 1.429286 2.968199 0.000000 4.821968 6.971287 1.839227 2.472838 4.880848 3.786377 4.730181 4.630430 2.967712 1.420150 2.748753 0.000000 4.622749 2.781532 4.137007 2.471815 5.468963 2.929565 3.286810 4.352541 1.421963 3.681706 2.455668 4.343024 0.000000 6.879028 7.347243 4.132437 2.492519 4.420505 2.967534 4.355556 4.629650 3.681736 1.420592 4.336967 2.434925 4.677366 0.000000 1.819904 4.082194 2.834396 3.749440 6.707425 4.929666 5.188374 5.557067 2.446804 4.332425 1.407997 4.032551 2.803129 5.656879 0.000000 5.649229 8.243033 2.810340 3.770777 5.774022 4.960197 5.990375 5.782833 4.333640 2.467557 4.012027 1.408206 5.669266 2.822948 5.164915 0.000000 9.278079 8.581073 6.784067 4.889958 1.476866 3.886733 3.167357 2.469910 5.911782 5.398919 6.802751 6.297437 6.408085 5.516487 7.951995 7.160661 0.000000 8.076950 8.903243 5.241666 4.417219 1.478413 4.159020 3.800267 2.466395 5.433439 4.471398 5.868693 4.869681 6.398117 4.810369 7.106227 5.526973 2.448597 0.000000 4.067131 1.823273 4.631713 3.746539 6.671106 4.314621 4.466967 5.425189 2.441225 4.839875 2.804962 5.227762 1.403743 5.920582 2.397174 6.512391 7.608332 7.523805 0.000000 7.493555 8.579376 4.644609 3.780551 5.360340 4.358813 5.686728 5.760897 4.856221 2.460819 5.236455 2.807554 5.939302 1.411537 6.524193 2.439020 6.454156 5.438670 7.094375 0.000000 2.769714 2.784236 4.160812 4.289461 7.254060 5.184497 5.328442 5.988723 2.868213 5.148028 2.473765 5.148998 2.467225 6.376033 1.410363 6.343492 8.341181 7.877058 1.405096 7.388824 0.000000 6.969357 8.985722 4.131410 4.287390 5.977266 5.195137 6.396238 6.269500 5.128177 2.855329 5.115452 2.442933 6.365926 2.453089 6.326400 1.413912 7.223552 5.776645 7.358245 1.412539 7.384028 0.000000 6.987136 5.044225 5.203506 2.157289 3.973171 1.110139 2.203531 3.517964 2.865095 3.142699 4.270004 4.474606 2.825335 3.354770 5.251524 5.598462 4.593691 5.196145 4.189723 4.750353 5.263603 5.718498 0.000000 7.318968 6.540354 4.828182 2.094563 2.552621 1.102071 2.132011 2.673794 3.396741 2.544719 4.534895 3.852737 3.994056 2.550152 5.792933 4.812797 3.367382 3.626932 5.384515 3.832500 6.187564 4.805711 1.792346 0.000000 6.179833 4.542939 4.860905 2.782955 3.456397 2.204976 1.105678 2.172071 2.806558 4.149374 3.855378 5.018754 2.685362 5.010963 4.575933 6.375786 4.097780 4.603874 3.650138 6.362598 4.526017 6.955927 2.623635 3.070981 0.000000 7.806418 5.848903 6.012927 3.447841 2.792626 2.158861 1.107557 2.195382 4.059392 4.572838 5.268062 5.707103 4.011661 4.975949 6.180828 6.909290 2.894063 4.233612 5.162994 6.305526 6.172104 7.167190 2.433897 2.499473 1.774004 0.000000 7.221363 6.840423 5.352864 4.051780 2.164323 3.517254 2.186550 1.119352 4.491884 4.971644 5.124539 5.585909 4.909844 5.745688 6.005178 6.755187 2.669144 2.935855 5.804899 6.866895 6.333651 7.321036 4.364616 3.723672 2.452143 2.561506 0.000000 5.942535 6.507093 3.646628 2.708798 2.105541 2.769932 2.163975 1.105819 3.254187 3.399820 3.697478 3.830918 4.118358 4.357022 4.793405 5.000718 3.387485 2.525485 5.100026 5.394262 5.429281 5.676333 3.824585 2.981065 2.510022 3.091985 1.788896 0.000000 5.713486 2.891915 5.005795 2.720168 5.356870 2.623258 3.002103 4.345883 2.189759 3.990245 3.452663 4.927422 1.091330 4.726307 3.893944 6.219651 6.094529 6.476518 2.164604 6.070631 3.444331 6.718865 2.169057 3.683902 2.511080 3.461862 4.907394 4.380608 0.000000 7.588622 7.267223 5.001440 2.734425 4.342047 2.664978 4.117341 4.627655 3.983196 2.183038 4.918586 3.432053 4.712488 1.093702 6.193725 3.915999 5.204360 4.998014 6.039781 2.168800 6.714609 3.437394 2.796866 2.118118 4.859299 4.518581 5.730533 4.610215 4.506704 0.000000 5.475442 8.792614 2.921358 4.639661 6.559277 5.911865 6.830521 6.508473 4.994328 3.451760 4.378194 2.168113 6.340484 3.917880 5.354403 1.095140 7.982235 6.148149 7.020038 3.437586 6.639424 2.185093 6.582126 5.822197 7.130074 7.801901 7.401262 5.621067 7.007986 5.010767 0.000000 9.419939 8.063526 7.110830 4.824498 2.131237 3.580235 2.840658 2.713110 5.793761 5.507089 6.857977 6.577334 6.066875 5.570532 7.948573 7.527463 1.104098 3.407072 7.277576 6.640316 8.166729 7.550912 4.056123 3.170617 3.755553 2.217894 2.925886 3.762071 5.585022 5.077831 8.421893 0.000000 9.603708 8.962509 7.277107 5.644808 2.174342 4.714879 3.711162 2.816130 6.513159 6.243070 7.306043 7.026178 6.959079 6.505316 8.361004 7.927694 1.120196 2.793221 8.046857 7.439698 8.722946 8.107506 5.440144 4.349724 4.449739 3.426074 2.554283 3.711390 6.695925 6.259875 8.669972 1.797624 0.000000 10.066784 9.511998 7.367145 5.505852 2.121107 4.526434 4.088771 3.417815 6.664655 5.783021 7.545666 6.674021 7.242954 5.660124 8.771028 7.359308 1.104811 2.670850 8.503268 6.419497 9.231860 7.235819 5.189687 3.783042 5.091198 3.795663 3.720115 4.209850 6.905705 5.310771 8.194390 1.783389 1.800391 0.000000 8.339243 9.307336 5.720985 5.206462 2.180470 4.967599 4.319077 2.820853 6.046768 5.385335 6.365195 5.654043 6.955891 5.862207 7.488764 6.340450 2.797844 1.119386 7.966798 6.491959 8.244955 6.720463 6.008637 4.575864 4.969204 4.715598 2.865644 2.871916 7.083749 6.074934 6.844515 3.823446 2.679536 3.115483 0.000000 7.243318 8.630564 4.282854 3.939462 2.121545 4.058620 3.946635 2.692345 4.899311 3.789642 5.136183 3.944075 6.031429 4.277458 6.398430 4.549300 3.399685 1.104122 7.107185 4.805996 7.309889 4.937365 5.147257 3.617120 4.645155 4.617031 3.327459 2.291161 6.268207 4.692327 5.097936 4.232629 3.812978 3.660431 1.800986 0.000000 8.985677 9.798174 5.995617 5.093695 2.122126 4.756863 4.589109 3.415251 6.247759 4.937282 6.725346 5.364405 7.232208 4.980226 8.020907 5.802368 2.672671 1.105153 8.426919 5.408176 8.818700 5.809613 5.720473 4.010063 5.500626 4.880686 3.914475 3.562350 7.238578 5.107599 6.444849 3.665293 3.117391 2.416621 1.797832 1.787570 0.000000 8.559042 9.354997 5.739715 4.658857 5.904072 5.001467 6.356692 6.478549 5.793607 3.446688 6.277930 3.902895 6.772781 2.169206 7.554149 3.434714 6.827995 6.008627 7.968214 1.095379 8.352386 2.178715 5.266810 4.339525 7.115089 6.835595 7.587316 6.240614 6.777270 2.484334 4.349104 6.970287 7.865265 6.640958 7.095835 5.503950 5.802991 0.000000 2.898202 2.935300 5.016864 5.380807 8.266574 6.247175 6.311423 6.955506 3.959562 6.213309 3.461151 6.129511 3.459437 7.437863 2.185807 7.262184 9.326514 8.868202 2.188844 8.412067 1.091421 8.343895 6.282352 7.265034 5.436729 7.113408 7.205353 6.395825 4.347052 7.782759 7.462549 9.140756 9.648982 10.246575 9.171785 8.298474 9.835295 9.376634 0.000000 7.725801 10.010376 4.986830 5.381917 6.874101 6.263067 7.458584 7.266359 6.194563 3.949881 6.094142 3.434775 7.429541 3.447115 7.244959 2.178705 8.080875 6.540399 8.381846 2.184111 8.342285 1.094564 6.766750 5.812808 8.040266 8.207336 8.303902 6.665855 7.790095 4.342446 2.519263 8.458711 8.959298 7.993688 7.458396 5.700758 6.451723 2.520023 9.264939 0.000000 C17H18Cl2N2S 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 0 335.16629999999975 AuxInfo=1/0/N:17,18,20,22,7,14,16,8,6,21,13,19,15,10,9,12,11,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40ClClSNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4;s4;s3s9;s3s10;s9;s10;s1s11;s12;s5;s5;s2s13;s14;s15s19;s16s20;s6;s6;s7;s7;s8;s8;s13;s14;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2532403 0.1628626 0.1261479 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79914 LenC2= 13993 LenP2D= 42842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.08D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 267 267 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2084.60495858364 -2084.48932202170 0.115636561947 -2084.81418354836 -0.324861526665 -2084.92171320089 -0.107529652533 -2084.96296872112 -0.041255520227 -2084.97379356077 -0.010824839645 -2084.97486923965 -0.001075678882 -2084.97496189678 -0.000092657130 -2084.97500215018 -0.000040253405 -2084.97500457078 -0.000002420599 -2084.97536090181 -0.000356331033 -2084.97536118947 -0.000000287651 -2084.97536109963 0.000000089840 -2084.97536137349 -0.000000273869 -2084.97536138872 -0.000000015228 -2084.97536139062 -0.000000001900 -2084.97536139075 -0.000000000124 -2084.97536139082 -0.000000000072 -2084.97536139 18 2.077364755041e+03 -9.316791110014e+03 2.952583423028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189560. IVT= 258210 IEndB= 258210 NGot= 4160749568 MDV= 3386653889 LenX= 3386653889 LenY= 3386575048 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 4160748884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943286. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 1.73D-14 1.00D-09 XBig12= 5.56D+02 1.10D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 8.36D+01 1.47D+00. 120 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 7.26D-01 9.88D-02. 120 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 5.72D-04 2.18D-03. 85 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 1.25D-07 2.90D-05. 10 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.75D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 3.31D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.152 -44.253 252.664 -36.141 -25.982 176.705 497.716 -91.154 476.911 -97.310 -93.602 340.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3397.600S Fri Jun 9 20:43:34 2017 -100.71087 -100.70960 -88.10871 -14.04558 -13.99196 -9.98190 -9.97879 -9.97618 -9.96324 -9.95722 -9.94526 -9.93934 -9.92961 -9.92748 -9.91948 -9.91804 -9.91562 -9.91484 -9.91343 -9.91201 -9.90946 -9.90405 -9.18982 -9.18860 -7.70983 -7.01578 -7.01444 -7.00178 -7.00135 -7.00057 -7.00026 -5.73301 -5.72836 -5.71868 -0.89729 -0.83643 -0.82950 -0.79866 -0.78920 -0.76249 -0.73546 -0.71341 -0.69974 -0.68446 -0.66975 -0.64297 -0.63739 -0.62336 -0.58966 -0.57579 -0.55106 -0.54436 -0.52261 -0.51029 -0.49966 -0.46930 -0.45234 -0.44645 -0.43772 -0.43113 -0.42319 -0.41438 -0.41073 -0.40379 -0.39853 -0.39190 -0.38527 -0.38043 -0.36626 -0.36436 -0.35875 -0.35127 -0.34401 -0.33905 -0.32911 -0.32701 -0.32423 -0.32171 -0.32021 -0.30927 -0.30226 -0.29963 -0.29274 -0.27975 -0.27393 -0.26330 -0.25963 -0.23710 -0.23292 -0.20770 -0.17473 -0.16413 -0.06099 -0.05653 -0.04838 -0.04390 -0.03472 -0.00724 0.00942 0.03415 0.07012 0.07513 0.07801 0.08574 0.09089 0.09596 0.10339 0.11035 0.11698 0.11895 0.12365 0.12661 0.13765 0.13969 0.14274 0.14507 0.15362 0.16276 0.16296 0.17031 0.17500 0.17981 0.18566 0.19101 0.19906 0.20289 0.20715 0.21761 0.22231 0.23206 0.23456 0.23750 0.25151 0.25296 0.26207 0.27221 0.28185 0.28309 0.28997 0.29678 0.30513 0.30687 0.31941 0.32272 0.32611 0.32811 0.33421 0.34145 0.34486 0.34629 0.35240 0.35688 0.35760 0.36561 0.36859 0.36999 0.37341 0.38236 0.38533 0.39072 0.39301 0.39926 0.40238 0.40701 0.40991 0.42272 0.42996 0.43898 0.44272 0.45185 0.46680 0.47192 0.47834 0.49356 0.49610 0.50017 0.50840 0.51704 0.52614 0.53573 0.56114 0.56262 0.58262 0.59089 0.59760 0.60652 0.61099 0.62429 0.63402 0.65014 0.65859 0.66697 0.67500 0.68100 0.68931 0.69975 0.72746 0.73787 0.75450 0.76513 0.76794 0.78086 0.80601 0.81533 0.83091 0.85019 0.87812 0.87890 0.90155 0.91762 0.92136 0.92928 0.93801 0.95304 0.95658 0.96000 0.97982 0.99261 1.00448 1.02328 1.03409 1.04568 1.06520 1.08312 1.10217 1.11444 1.12127 1.12833 1.13566 1.14608 1.15758 1.17008 1.20009 1.20752 1.22887 1.24543 1.26168 1.26841 1.29004 1.31973 1.33948 1.38359 1.43451 1.46415 1.49504 1.59262 5.12490 5.15237 5.24910 5.86575 5.87656 5.89752 5.90670 5.90908 5.92191 7.50533 8.78857 8.86972 22.24976 22.32151 22.49728 22.51011 22.54030 22.54500 22.56546 22.59051 22.59602 22.61946 22.65003 22.65779 22.66645 22.67886 22.69404 22.77128 22.77953 31.51853 31.57068 191.77772 217.68154 217.78211 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 Cl Cl S N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.030319 -0.055046 0.278741 -0.298461 -0.104867 -0.400277 -0.432939 -0.342135 0.558593 0.496606 -0.341675 -0.351535 -0.290909 -0.324878 -0.114773 -0.267907 -0.618089 -0.610269 -0.104671 -0.236385 -0.306132 -0.251587 0.210679 0.257526 0.241605 0.209651 0.191518 0.231103 0.278923 0.243916 0.250795 0.221587 0.191836 0.224811 0.190189 0.238662 0.218538 0.229430 0.284143 0.234003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl S N N C C C C C C C C C C C C C C C C C -0.030319 -0.055046 0.278741 -0.298461 -0.104867 0.067928 0.018317 0.080485 0.558593 0.496606 -0.341675 -0.351535 -0.011986 -0.080962 -0.114773 -0.017112 0.020145 0.037120 -0.104671 -0.006955 -0.021989 -0.017584 0.00000 -1.54761151e+00 -5.89313194e-01 3.53258730e-01 2.86152327e+02 -4.42533477e+01 2.52663978e+02 -3.61414100e+01 -2.59817177e+01 1.76704507e+02 -8.2455 -4.9543 0.0015 0.0017 0.0022 3.1954 13.8096 28.4047 34.1004 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 13.6104 28.3891 33.9838 42.7757 54.0331 71.4024 107.2557 121.8088 141.2309 161.6571 167.4041 191.6956 215.2084 219.3537 229.4662 251.4349 274.7536 290.2081 306.1854 322.5355 335.3792 366.1822 378.4475 396.4095 403.3161 411.5000 434.6464 453.2316 466.6900 508.1949 527.5476 530.0943 546.4595 574.5531 587.0328 627.1275 672.9175 704.4219 723.2356 729.7730 754.4093 765.0019 776.6313 830.4647 833.3839 849.7908 853.8691 876.4853 917.7900 931.8845 970.7414 974.0911 1004.2976 1022.6482 1033.0526 1034.8247 1043.5986 1071.8557 1078.2894 1090.6438 1102.2373 1109.8653 1131.1025 1136.5047 1160.6034 1173.9000 1183.7777 1215.7924 1243.6016 1254.2417 1268.1057 1271.4612 1298.7866 1316.3160 1347.9565 1353.3264 1365.1937 1368.4539 1379.8941 1399.6342 1417.1250 1422.4675 1435.4910 1438.0617 1457.4871 1462.7147 1467.7957 1469.4441 1475.6904 1476.7099 1483.0510 1485.4380 1548.1201 1571.9530 1579.4088 1606.6082 2851.8012 2858.1603 2873.7198 2956.7077 2997.3665 3020.8867 3023.6479 3030.5870 3052.7777 3075.9431 3078.0178 3081.8795 3134.7199 3144.4843 3159.8811 3172.5734 3185.0253 3192.7480 4.7402 4.6315 3.1735 5.5635 6.1695 4.2519 4.7106 4.8776 5.7186 4.9099 8.5188 4.7676 2.5754 1.2521 1.3665 4.2214 6.9641 2.9809 6.6851 5.0156 3.1470 5.4110 2.6551 3.6348 3.1756 2.6697 3.5049 6.4725 3.7296 3.8188 4.6572 4.4597 4.5054 5.3479 4.9473 5.6635 6.1894 4.9633 3.6874 2.5400 1.3772 6.6855 6.7149 1.4451 1.8017 1.4110 1.4467 2.7266 4.6633 1.3782 2.0246 1.3187 2.8658 5.1219 3.1943 1.5769 2.2120 1.9530 2.0962 1.5486 2.9928 1.6212 1.5130 1.5823 1.7928 1.0787 1.7436 1.3965 2.6945 1.6030 2.2754 1.9460 1.3700 1.9156 1.3686 1.5589 4.6891 1.4289 8.3546 2.8723 1.1416 2.8410 2.7579 1.1679 1.0699 1.0509 1.4011 1.5499 1.1052 1.0681 1.1817 1.0540 7.3646 7.8035 6.9212 7.3204 1.0570 1.0641 1.0625 1.0682 1.0630 1.0735 1.0723 1.0886 1.0988 1.0940 1.1003 1.1008 1.0852 1.0903 1.0938 1.1005 1.0917 1.0938 0.0005 0.0022 0.0022 0.0060 0.0106 0.0128 0.0319 0.0426 0.0672 0.0756 0.1407 0.1032 0.0703 0.0355 0.0424 0.1572 0.3097 0.1479 0.3693 0.3074 0.2086 0.4275 0.2240 0.3365 0.3043 0.2664 0.3901 0.7834 0.4786 0.5811 0.7637 0.7383 0.7927 1.0401 1.0045 1.3124 1.6513 1.4510 1.1364 0.7970 0.4618 2.3052 2.3863 0.5872 0.7373 0.6004 0.6215 1.2341 2.3144 0.7052 1.1241 0.7372 1.7030 3.1560 2.0085 0.9949 1.4194 1.3220 1.4360 1.0853 2.1423 1.1766 1.1405 1.2041 1.4228 0.8758 1.4395 1.2162 2.4552 1.4858 2.1558 1.8535 1.3616 1.9556 1.4651 1.6822 5.1490 1.5766 9.3728 3.3153 1.3507 3.3870 3.3484 1.4230 1.3390 1.3248 1.7785 1.9718 1.4180 1.3724 1.5313 1.3702 10.3995 11.3611 10.1724 11.1329 5.0650 5.1216 5.1697 5.5022 5.6268 5.7720 5.7761 5.8908 6.0332 6.0987 6.1419 6.1599 6.2831 6.3516 6.4350 6.5260 6.5249 6.5695 0.1798 0.2352 0.5745 0.1486 0.6312 0.1154 0.0311 0.1897 0.3532 0.8013 0.7921 0.8820 0.3538 0.2340 1.0416 0.1082 3.0420 3.9415 3.8731 2.4884 2.2195 16.0480 2.8772 2.0466 0.7075 3.6733 9.6406 2.4426 3.4814 6.5334 0.8472 6.9211 12.4501 8.4793 2.7317 0.3138 4.0949 0.3472 0.6098 63.5442 72.3764 31.2937 26.1163 20.7749 11.9457 24.5420 7.1977 6.7725 85.2380 2.7816 22.5867 0.3659 13.1469 43.7745 19.0221 13.3475 11.0741 19.4350 1.2348 4.2591 42.9567 25.0673 9.1964 4.8870 16.7463 0.8612 1.5290 52.1329 45.3015 15.4691 11.8476 6.5566 9.2110 69.6561 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