Gaussian 09 GINC-KIMIK2032 CBGUSER 000113985 EM64L-G09RevD.01 8-Aug-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 264.2851999999998 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:11.3,12.3,13.2,15.2/rA:44SSNNN2N2CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s1s13;s2s14;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22667.inp" -scrdir="/scratch/" chk=000113985.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 000113985 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 32 32 14 14 14 14 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 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 15 17 16 18 17 39 40 18 41 42 17 43 18 44 8 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 16 33 34 35 36 37 38 1.8167 1.7609 1.8168 1.7609 1.3664 1.0142 1.0142 1.3665 1.0143 1.0141 1.2948 1.0259 1.2947 1.0252 1.5304 1.5301 1.0966 1.0967 1.5296 1.0968 1.0968 1.5317 1.0968 1.096 1.5307 1.0968 1.0967 1.5344 1.0961 1.0979 1.5322 1.0966 1.0965 1.529 1.0975 1.0977 1.5282 1.0977 1.0977 1.0943 1.0957 1.0949 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 15 16 17 17 39 18 18 41 17 18 8 8 8 9 9 19 7 7 7 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 12 12 12 16 16 33 1 1 1 13 13 35 2 2 2 14 14 37 1 1 3 2 2 4 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 39 40 40 41 42 42 43 44 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 3 5 5 4 6 6 101.5866 101.5841 121.2439 121.4438 117.3122 121.2968 121.2986 117.4046 108.805 109.1176 111.2083 109.8888 109.4681 109.4242 109.5767 107.1868 111.321 109.6395 109.5121 109.4963 109.6175 107.1613 113.4196 109.5355 108.427 109.184 109.2381 106.8238 111.3319 109.4484 109.6669 109.5114 109.6299 107.1583 115.7908 109.2987 108.0864 109.7828 107.6995 105.6816 111.1723 109.7285 109.7175 109.3546 109.5721 107.2097 116.1975 108.2659 108.5638 108.1214 109.244 105.9719 113.6394 108.7319 108.7429 109.2979 109.3293 106.8781 113.1276 109.3442 108.3288 110.3025 108.0609 107.4955 112.8275 108.9195 108.3599 109.2377 109.7241 107.6346 114.2683 120.6285 125.1031 114.2624 120.6372 125.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 17 17 17 15 15 18 18 18 16 16 39 39 40 40 41 41 42 42 43 43 44 44 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 17 17 16 16 16 18 18 17 17 17 17 18 18 18 18 17 17 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 35 36 3 5 14 37 38 4 6 1 5 1 5 2 6 2 6 1 3 2 4 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 -176.1514 60.4943 -56.3742 -179.8822 -0.0039 179.2221 -59.2993 57.5199 -119.8749 59.9939 -0.0067 -179.8787 179.8854 0.0134 -0.0023 -179.8644 179.8983 0.0363 -179.93 -0.0656 0.7852 -179.361 -178.7044 -57.3935 59.9183 -57.3903 63.9205 -178.7676 60.0723 -178.6169 -61.3051 -176.2457 61.501 -54.7257 62.1689 -60.0845 -176.3112 -55.0859 -177.3393 66.434 -178.677 -57.4685 59.8183 59.9286 -178.8629 -61.5761 -57.3611 63.8474 -178.8658 178.1669 53.5915 -60.9676 -59.3847 176.0399 61.4808 57.102 -67.4733 177.9676 178.1198 57.0244 -60.5191 56.9481 -64.1473 178.3092 -60.354 178.5506 61.0071 -62.3631 59.4685 174.0833 61.9619 -176.2066 -61.5918 176.5633 -61.6052 53.0096 -179.869 -57.907 58.1207 -58.5546 63.4074 179.4351 58.6848 -179.3532 -63.3254 -62.5359 60.2883 177.5335 175.5562 -61.6196 55.6256 60.6642 -176.5116 -59.2664 179.7334 58.4353 -59.3383 58.086 -63.2121 179.0143 -58.582 -179.8802 62.3463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 264 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 44 44 44 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= 14196 NPrTT= 68350 LenC2= 10111 LenP2D= 30286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.29D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00193 0.00262 0.00324 0.00348 0.00357 0.00359 0.00362 0.00369 0.00387 0.00406 0.00444 0.00549 0.01367 0.01603 0.02013 0.02116 0.02586 0.02875 0.03081 0.03308 0.03429 0.03441 0.03466 0.03474 0.03510 0.03519 0.03629 0.03980 0.04672 0.04751 0.04787 0.04802 0.04815 0.04819 0.04822 0.04856 0.04887 0.05119 0.05348 0.05765 0.08192 0.08336 0.08387 0.08437 0.08444 0.08463 0.08609 0.08930 0.10655 0.11660 0.12070 0.12198 0.12221 0.12283 0.12286 0.12306 0.12348 0.12632 0.13821 0.14394 0.14656 0.15850 0.15949 0.16002 0.16078 0.16746 0.18097 0.20676 0.21880 0.21910 0.21919 0.21932 0.21996 0.22116 0.22275 0.22310 0.23081 0.24329 0.25030 0.25086 0.25456 0.25536 0.26237 0.27384 0.29217 0.29233 0.29265 0.29356 0.29369 0.29412 0.29436 0.29725 0.29936 0.30628 0.33600 0.33925 0.33928 0.33956 0.33971 0.33994 0.34035 0.34036 0.34043 0.34047 0.34055 0.34060 0.34068 0.34082 0.34114 0.34155 0.34197 0.34264 0.34526 0.34891 0.36141 0.43477 0.43679 0.45266 0.45286 0.45345 0.45362 0.51535 0.52347 0.68292 0.73025 RFO step: Lambda=-3.26656049D-08. 1 2 3 0.00174040 0.00000166 0.00000000 0.00000087 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D103 3.58202 3.51052 3.57699 3.57423 2.63145 1.92497 1.92356 2.61516 1.92009 1.92433 2.46229 1.95837 2.46014 1.94867 2.92033 2.92067 2.09818 2.09793 2.92007 2.09814 2.09805 2.92252 2.09890 2.09616 2.92101 2.09768 2.09752 2.92220 2.09596 2.09642 2.92472 2.09750 2.09740 2.90596 2.10079 2.09083 2.90698 2.09402 2.09300 2.08315 2.08663 2.08821 2.08635 1.73291 1.73311 2.11338 2.10004 2.06973 2.12401 2.05323 2.09807 2.02388 2.03376 1.97842 1.90839 1.90716 1.90591 1.90599 1.85385 1.97625 1.90740 1.90612 1.90799 1.90770 1.85441 1.97025 1.90732 1.89946 1.90762 1.91940 1.85628 1.97582 1.90713 1.90714 1.90650 1.90819 1.85518 1.99585 1.91082 1.89789 1.90184 1.89453 1.85791 1.96630 1.90581 1.90754 1.91149 1.91154 1.85800 2.01702 1.90332 1.92101 1.87072 1.88615 1.85869 1.95156 1.90882 1.91142 1.91310 1.91228 1.86461 1.97520 1.83134 1.81165 1.97544 1.93431 1.92681 1.91285 1.88650 1.88029 1.92855 1.94286 1.91131 1.92978 2.09664 2.25670 1.91866 2.24427 2.12020 -1.61386 2.50740 0.48443 3.03510 -0.11742 3.03506 -1.14524 0.91859 -2.89270 0.26000 -0.05445 3.09936 3.07824 -0.05114 0.20873 -2.94304 -3.06716 0.06426 3.14136 -0.01346 0.07763 -3.05172 -3.12420 -0.99287 1.02896 -0.99335 1.13798 -3.12338 1.02893 -3.12293 -1.10110 -3.11778 1.03869 -0.98164 1.03318 -1.09354 -3.11386 -0.98707 -3.11379 1.14907 -3.11885 -0.98992 1.03324 1.03333 -3.12092 -1.09776 -0.98971 1.13922 -3.12080 -3.06863 1.07502 -0.94829 -0.94208 -3.08162 1.17826 1.08961 -1.04993 -3.07323 -3.13154 1.02371 -1.00231 1.02236 -1.10557 -3.13160 -1.00104 -3.12897 1.12819 -1.12870 0.97928 3.01231 1.01572 3.12370 -1.12646 3.03230 -1.14291 0.89012 -3.12514 -1.00285 1.03502 -1.00042 1.12187 -3.12344 1.03109 -3.12982 -1.09194 -1.09357 0.98716 -3.12042 3.06408 -1.13837 1.03722 1.06697 -3.13547 -0.95988 3.12773 1.05062 -1.07716 1.00792 -1.06920 3.08621 -1.03292 -3.11004 1.04537 0.00000 0.00003 -0.00001 -0.00005 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 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-0.00083 -0.00086 -0.00088 -0.00084 -0.00087 0.00006 0.00007 0.00006 0.00012 0.00013 0.00012 0.00005 0.00006 0.00005 -0.00138 -0.00133 -0.00128 -0.00140 -0.00134 -0.00130 -0.00142 -0.00137 -0.00132 0.00028 0.00034 0.00028 0.00026 0.00032 0.00025 0.00026 0.00032 0.00025 -0.00089 -0.00092 -0.00099 -0.00091 -0.00093 -0.00100 -0.00091 -0.00094 -0.00101 0.00058 0.00063 0.00056 0.00053 0.00057 0.00050 0.00059 0.00064 0.00057 -0.00050 -0.00045 -0.00032 -0.00048 -0.00044 -0.00030 -0.00036 -0.00031 -0.00018 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00006 0.00002 0.00002 -0.00004 3.58206 3.51071 3.57700 3.57398 2.63139 1.92498 1.92356 2.61514 1.92009 1.92433 2.46221 1.95832 2.46016 1.94867 2.92035 2.92066 2.09819 2.09791 2.92009 2.09812 2.09804 2.92254 2.09888 2.09616 2.92102 2.09766 2.09751 2.92217 2.09595 2.09641 2.92474 2.09749 2.09738 2.90605 2.10079 2.09085 2.90694 2.09402 2.09300 2.08312 2.08662 2.08821 2.08635 1.73283 1.73314 2.11334 2.10012 2.06968 2.12404 2.05331 2.09797 2.02404 2.03368 1.97848 1.90834 1.90715 1.90587 1.90600 1.85387 1.97613 1.90740 1.90616 1.90802 1.90773 1.85445 1.97025 1.90733 1.89950 1.90758 1.91939 1.85629 1.97591 1.90713 1.90708 1.90647 1.90818 1.85520 1.99581 1.91086 1.89786 1.90180 1.89465 1.85787 1.96618 1.90582 1.90757 1.91150 1.91159 1.85803 2.01707 1.90331 1.92110 1.87068 1.88615 1.85860 1.95166 1.90876 1.91139 1.91312 1.91226 1.86460 1.97516 1.83138 1.81160 1.97547 1.93417 1.92698 1.91285 1.88648 1.88021 1.92857 1.94291 1.91132 1.92975 2.09657 2.25680 1.91873 2.24420 2.12020 -1.61393 2.50730 0.48414 3.03501 -0.11775 3.03467 -1.14562 0.91818 -2.89156 0.26104 -0.05398 3.10009 3.07758 -0.05154 0.20871 -2.94298 -3.06713 0.06437 3.14152 -0.01358 0.07774 -3.05172 -3.12406 -0.99278 1.02912 -0.99326 1.13802 -3.12326 1.02902 -3.12289 -1.10098 -3.11869 1.03781 -0.98254 1.03231 -1.09436 -3.11472 -0.98795 -3.11463 1.14821 -3.11879 -0.98985 1.03330 1.03346 -3.12079 -1.09764 -0.98966 1.13928 -3.12075 -3.07002 1.07369 -0.94957 -0.94348 -3.08296 1.17696 1.08819 -1.05129 -3.07455 -3.13126 1.02405 -1.00203 1.02261 -1.10526 -3.13134 -1.00078 -3.12865 1.12845 -1.12959 0.97836 3.01133 1.01481 3.12276 -1.12746 3.03139 -1.14385 0.88911 -3.12455 -1.00222 1.03558 -0.99989 1.12244 -3.12294 1.03168 -3.12918 -1.09137 -1.09407 0.98671 -3.12074 3.06359 -1.13881 1.03692 1.06662 -3.13579 -0.96006 3.12773 1.05062 -1.07721 1.00792 -1.06920 3.08616 -1.03291 -3.11002 1.04533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.006699 0.001740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.970039e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 15 17 16 18 17 39 40 18 41 42 17 43 18 44 8 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 16 33 34 35 36 37 38 1.8955 1.8577 1.8929 1.8914 1.3925 1.0187 1.0179 1.3839 1.0161 1.0183 1.303 1.0363 1.3019 1.0312 1.5454 1.5456 1.1103 1.1102 1.5452 1.1103 1.1102 1.5465 1.1107 1.1092 1.5457 1.11 1.11 1.5464 1.1091 1.1094 1.5477 1.1099 1.1099 1.5378 1.1117 1.1064 1.5383 1.1081 1.1076 1.1024 1.1042 1.105 1.104 -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 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 A74 A75 A76 15 16 17 17 39 18 18 41 17 18 8 8 8 9 9 19 7 7 7 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 12 12 12 16 16 33 1 1 1 13 13 35 2 2 2 14 14 37 1 1 3 2 2 4 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 39 40 40 41 42 42 43 44 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 3 5 5 4 6 6 99.2885 99.2998 121.0878 120.3233 118.587 121.6969 117.6415 120.2105 115.96 116.5256 113.355 109.3424 109.272 109.2004 109.2053 106.2176 113.2307 109.2862 109.2126 109.3199 109.3032 106.2501 112.8868 109.2816 108.8313 109.2983 109.9735 106.3571 113.2061 109.2708 109.2709 109.2346 109.3312 106.2937 114.3535 109.482 108.7412 108.9674 108.5484 106.4502 112.6609 109.1947 109.2938 109.5203 109.5234 106.4554 115.5668 109.0524 110.066 107.1844 108.0687 106.4951 111.8161 109.3676 109.5162 109.6128 109.5655 106.8343 113.1705 104.9282 103.7996 113.1843 110.8277 110.3983 109.5982 108.0883 107.7325 110.4979 111.3177 109.5102 110.5685 120.1287 129.2992 109.9314 128.5871 121.4784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 17 17 17 15 15 18 18 18 16 16 39 39 40 40 41 41 42 42 43 43 44 44 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 17 17 16 16 16 18 18 17 17 17 17 18 18 18 18 17 17 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 35 36 3 5 14 37 38 4 6 1 5 1 5 2 6 2 6 1 3 2 4 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 -92.4674 143.6637 27.756 173.8984 -6.7279 173.8964 -65.6177 52.6314 -165.7394 14.8966 -3.1198 177.5802 176.3701 -2.9299 11.9591 -168.6239 -175.7353 3.6817 179.9864 -0.7714 4.4481 -174.8508 -179.0033 -56.8872 58.9553 -56.9149 65.2012 -178.9563 58.9531 -178.9307 -63.0883 -178.6357 59.5124 -56.2435 59.1968 -62.6551 -178.4111 -56.555 -178.4069 65.8371 -178.697 -56.7182 59.2003 59.2057 -178.8156 -62.8971 -56.7062 65.2726 -178.8089 -175.8197 61.5938 -54.333 -53.9772 -176.5637 67.5094 62.4302 -60.1563 -176.0832 -179.4242 58.6543 -57.4283 58.5769 -63.3447 -179.4272 -57.3552 -179.2767 64.6408 -64.6695 56.1087 172.5929 58.1963 178.9745 -64.5413 173.738 -65.4838 51.0003 -179.0571 -57.4591 59.3026 -57.3198 64.2782 -178.9602 59.0768 -179.3252 -62.5635 -62.6571 56.5604 -178.7872 175.5586 -65.224 59.4285 61.1331 -179.6495 -54.997 179.2059 60.1961 -61.7165 57.7494 -61.2604 176.827 -59.1821 -178.1919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.2851999999998 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4.125096 13.498906 3.147463 6.482725 5.136214 7.718943 3.939363 9.044482 2.555646 10.317168 1.538307 10.694842 0.000000 1.857688 14.476440 1.392503 17.042994 1.302986 15.750864 6.837295 8.009989 5.654953 9.257496 4.594708 10.468790 3.664052 11.736871 2.860197 12.948610 0.000000 13.988553 1.891399 16.463344 1.383885 16.364135 1.301851 9.360159 8.012505 10.594410 6.802354 11.925101 5.433855 13.192024 4.281572 13.548356 2.883993 15.798936 0.000000 5.903160 8.014570 8.155812 10.574688 7.678157 9.728027 1.110311 2.181188 2.179505 2.802371 2.812535 4.253854 4.235446 5.267160 5.218662 6.666976 7.326283 9.489716 0.000000 5.004578 8.014374 7.275891 10.653901 7.248059 9.710561 1.110177 2.180176 2.179470 2.817173 2.791746 4.249656 4.264263 5.277077 4.827930 6.659468 6.628026 9.511858 1.775895 0.000000 6.770471 6.965592 9.363644 9.290604 8.666460 8.017421 2.180443 1.110290 2.803830 2.180760 4.254271 2.819694 5.285913 4.254292 5.810667 5.267424 8.389958 8.066799 2.544104 3.095833 0.000000 6.018130 6.946201 8.619261 9.364479 8.304603 7.986405 2.179452 1.110240 2.818830 2.180507 4.249431 2.799824 5.324301 4.247171 5.483023 5.243116 7.802066 8.078432 3.095880 2.527485 1.776306 0.000000 4.830048 9.470421 7.314341 11.862276 6.269201 10.587150 2.180840 2.824540 1.110689 4.256476 2.181914 5.296979 2.802755 6.692501 3.511339 7.815771 6.190119 10.644035 2.524978 3.095592 2.589279 3.167577 0.000000 3.706381 9.440528 6.352963 11.899638 5.766021 10.531211 2.173913 2.791260 1.109241 4.241678 2.189551 5.259346 2.877749 6.671396 2.921186 7.774783 5.378477 10.628386 3.090261 2.539231 3.095885 2.570041 1.777070 0.000000 7.387899 5.458965 9.701499 8.119593 9.757791 7.321422 2.799568 2.179939 4.250580 1.110042 5.261906 2.179908 6.699825 2.804653 7.186748 4.226593 9.108208 7.012508 3.105185 2.578946 3.095895 2.543491 4.788404 4.447429 0.000000 8.026977 5.464807 10.386916 8.012111 10.083254 7.326853 2.818984 2.179877 4.253121 1.109957 5.285857 2.181096 6.685530 2.796479 7.451019 4.231782 9.633183 6.974611 2.583966 3.160934 2.527578 3.095624 4.434825 4.777152 1.776389 0.000000 2.928071 10.599249 4.972918 13.222869 4.783100 12.189471 2.835866 4.262715 2.183134 5.304738 1.109132 6.698245 2.176310 7.836621 2.845761 9.187690 4.232859 12.060201 3.188442 2.596178 4.798165 4.431455 3.097566 2.522664 5.174982 5.514795 0.000000 4.317430 10.538208 6.209504 13.106660 5.470062 12.171011 2.767123 4.226204 2.173696 5.234344 1.109379 6.656900 2.171029 7.770033 3.535464 9.146313 5.297739 11.996523 2.543798 3.055928 4.446387 4.761446 2.552072 3.095607 5.379275 5.127475 1.777013 0.000000 8.484871 4.533712 11.024699 6.850939 10.863067 5.460029 4.246454 2.813368 5.284730 2.179319 6.678745 1.109947 7.855499 2.185260 8.055069 2.778840 10.301985 5.542400 4.783524 4.425934 3.156732 2.575103 5.493139 5.145143 2.528497 3.095340 6.796910 7.003492 0.000000 9.039780 4.551550 11.627137 6.731347 11.148257 5.469409 4.255272 2.805291 5.278742 2.180567 6.692156 1.109896 7.835452 2.185263 8.282076 2.792845 10.762094 5.500792 4.461504 4.787631 2.587896 3.110934 5.177155 5.422777 3.095406 2.540160 7.055547 6.808453 1.778141 0.000000 3.831178 11.979632 5.776156 14.408816 4.174027 13.142090 4.233583 5.280572 2.815185 6.669584 2.179312 7.821058 1.111689 9.182806 2.147259 10.357401 4.493720 13.198102 4.390115 4.774959 5.149695 5.499408 2.561006 3.196913 7.023202 6.766053 3.091952 2.531895 7.972373 7.737287 0.000000 3.045187 12.713149 4.427188 15.263177 3.144136 14.130479 4.756226 6.089866 3.541433 7.334686 2.188480 8.656427 1.106422 9.908603 2.155065 11.204689 3.309802 14.083213 4.867244 4.929883 6.238566 6.299484 3.783708 3.901537 7.443333 7.411679 2.543831 2.450261 8.800639 8.767510 1.777216 0.000000 9.856387 2.959851 12.175437 5.639673 12.285418 5.129231 5.262743 4.245455 6.679341 2.797668 7.796773 2.181914 9.207588 1.108105 9.649282 2.176839 11.618539 4.614104 5.425216 5.148951 4.785500 4.446828 7.039061 6.803880 2.570071 3.109396 7.744811 7.860639 2.542448 3.098445 9.438501 9.984191 0.000000 10.352176 2.972324 12.739839 5.474754 12.553053 5.115555 5.286730 4.251505 6.688597 2.814328 7.825440 2.183437 9.205701 1.107570 9.852225 2.175831 12.043706 4.543016 5.163579 5.481844 4.438631 4.784310 6.807114 7.027360 3.148200 2.579703 7.991217 7.706757 3.099311 2.532893 9.254454 9.972022 1.779178 0.000000 2.425855 11.719715 4.910286 14.124318 3.848790 12.623480 4.371711 5.096884 2.932253 6.573630 2.894771 7.527054 2.216903 8.974864 1.102358 10.006923 3.713342 12.822681 5.090751 4.622597 5.212002 4.781129 3.158836 2.334510 6.752633 7.070626 3.201532 3.919688 7.317563 7.600599 2.558067 3.102230 9.107617 9.346699 0.000000 2.410550 13.371630 4.039534 15.811000 2.278531 14.365130 5.699513 6.654206 4.212451 8.106434 3.554966 9.170954 2.188938 10.590704 1.104196 11.689980 2.660257 14.529669 6.200461 5.918168 6.720317 6.482787 4.332459 3.937883 8.267395 8.465333 3.844839 4.348546 9.046764 9.217495 2.486035 2.468823 10.713682 10.870222 1.811891 0.000000 11.003211 2.470400 13.493948 4.406771 13.430656 3.017975 6.679409 5.281990 7.824964 4.245844 9.190752 2.812409 10.411831 2.185862 10.632005 1.105034 12.833612 3.070554 7.034419 6.787411 5.486087 5.153676 7.978423 7.723715 4.424895 4.781893 9.276551 9.420438 2.578582 3.154501 10.499086 11.338171 2.529642 3.097136 9.877783 11.619427 0.000000 11.479309 2.464719 14.034857 4.165273 13.704141 2.977998 6.721040 5.311347 7.857695 4.277187 9.238708 2.836602 10.434906 2.195484 10.844752 1.104047 13.248905 2.938068 6.852536 7.066968 5.208561 5.476802 7.797653 7.949542 4.804885 4.468325 9.507985 9.312582 3.159344 2.620895 10.357250 11.351181 3.104000 2.531597 10.128135 11.792146 1.804140 0.000000 2.714185 14.615911 1.018651 17.219868 3.326189 16.040722 7.468351 8.630838 6.611856 9.664511 5.603552 10.885285 5.166847 12.001735 4.451021 13.232746 2.107505 16.014858 8.011580 6.951454 9.239048 8.345392 7.396252 6.266040 9.275554 10.105895 4.856177 6.286409 10.646258 11.372771 6.172176 4.840508 11.690604 12.372413 5.108815 4.577553 13.050366 13.694366 0.000000 3.660079 16.085194 1.017902 18.690770 2.735192 17.477193 8.614606 9.840789 7.579323 10.973986 6.424397 12.225406 5.631486 13.403736 4.955220 14.650028 2.099155 17.474140 9.059816 8.240864 10.321334 9.621588 8.199080 7.319628 10.686449 11.339707 5.878871 7.002889 12.037625 12.615938 6.482992 5.078375 13.168345 13.715702 5.776685 4.701557 14.509526 15.037424 1.751017 0.000000 15.421690 2.732745 17.810447 1.016066 17.778495 3.257190 10.598405 9.396235 11.950584 8.028939 13.168337 6.865726 14.521853 5.477306 15.022461 4.419103 17.195121 2.103604 10.559192 10.693786 9.490722 9.621574 12.027374 12.115785 8.149983 7.976379 13.271014 13.101286 7.177163 6.989747 14.546964 15.333073 5.653750 5.398171 14.387159 16.033048 4.866517 4.536472 17.337210 18.806997 0.000000 16.052124 3.664697 18.520757 1.018312 18.423162 2.545458 11.388713 10.051301 12.630899 8.825105 13.955979 7.476658 15.225206 6.285000 15.600369 4.934038 17.862469 2.063901 11.466565 11.544746 10.061294 10.135772 12.646253 12.681935 9.027385 8.919822 14.100708 13.989728 7.600974 7.479619 15.202828 16.110642 6.570832 6.409589 14.868321 16.574112 5.104969 4.868402 18.061345 19.531226 1.763689 0.000000 3.697977 16.084872 2.642662 18.630119 1.036326 17.313043 8.247435 9.448291 6.935545 10.766166 5.786697 11.987516 4.519678 13.301150 3.940805 14.515347 1.988449 17.384258 8.595848 8.202477 9.664392 9.332378 7.231808 6.792513 10.734149 11.040735 5.686366 6.295485 11.890325 12.160019 5.017621 3.911807 13.273304 13.530701 4.868221 3.228478 14.457068 14.721739 3.646288 2.536417 18.778296 19.442931 0.000000 13.016245 2.995460 15.566350 3.254005 15.373239 1.031189 8.720118 7.244594 9.762448 6.320656 11.199380 4.798531 12.331930 4.155973 12.515747 2.639911 14.844804 1.989281 9.034650 8.948701 7.218489 7.102939 9.758822 9.637682 6.643975 6.737703 11.381836 11.422777 4.602029 4.736050 12.300799 13.303280 4.644209 4.753398 11.687079 13.443103 2.275609 2.485135 15.156370 16.582661 4.084180 3.562489 16.406818 0.000000 1.2809351 0.0481549 0.0477723 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= 227 227 227 227 227 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 68350 LenC2= 9810 LenP2D= 29478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.38D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 220 222 223 223 223 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1486.31521639434 -1486.20771733351 0.107499060833 -1486.68954046173 -0.481823128228 -1486.62296362155 0.066576840179 -1486.84582424615 -0.222860624592 -1486.86745240588 -0.021628159734 -1486.86826341850 -0.000811012620 -1486.86887318341 -0.000609764905 -1486.86888596498 -0.000012781578 -1486.86903038428 -0.000144419297 -1486.86903049999 -0.000000115706 -1486.86903058078 -0.000000080794 -1486.86903064900 -0.000000068215 -1486.86903067256 -0.000000023566 -1486.86903067354 -0.000000000981 -1486.86903067361 -0.000000000063 -1486.86903067357 0.000000000035 -1486.86903067 17 1.482387824117e+03 -6.335208280197e+03 1.947958949748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.72272643e-01 4.12740264e-01 3.68115212e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 7 7 7 7 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 1 1 1 1 -0.008935913 0.016135096 0.037635543 0.007060696 0.041526835 0.054780733 0.003269602 -0.011253322 0.026082972 -0.013511959 0.009339382 -0.003576709 -0.000667556 0.004121839 -0.020098930 -0.012031514 -0.015637109 -0.016760175 0.003893783 -0.002265546 -0.007907592 -0.000891596 0.005609444 0.008969645 0.006134404 -0.001202673 0.003022598 -0.000733025 -0.005403199 -0.008407475 -0.001861264 0.003437385 0.001535275 -0.006329712 0.000648247 0.004602279 -0.001664340 0.000150276 0.008245065 -0.006262651 0.000950750 0.004260237 -0.002223850 0.013751334 -0.025802800 0.020025821 -0.004346297 -0.020240298 0.003171995 -0.006646288 -0.012449131 -0.008641684 -0.013456137 -0.015453670 -0.002284643 0.007633479 0.002438628 0.001070520 -0.002849530 0.007311792 -0.000580333 0.002649217 -0.007501224 0.001687958 -0.007189018 -0.001761597 -0.001237963 0.003302001 -0.007779388 0.000978903 -0.007906553 -0.002692299 0.000806541 -0.002575678 0.007361448 -0.001607671 0.007377037 0.001753570 0.000919743 -0.004742867 0.007083269 -0.001048006 0.007687267 0.002163392 0.002657454 -0.007318041 -0.002171563 -0.000334533 0.002739000 -0.007651361 0.000757126 0.000928501 -0.008029001 0.005285958 0.003325839 0.003489310 0.000685198 -0.002191772 0.006909238 -0.001864531 0.006454631 0.002115991 -0.001393581 -0.005381935 -0.002157531 0.003885007 -0.004517666 -0.002486159 0.002068726 -0.006716072 -0.001816365 -0.000972258 0.001991074 -0.006040061 -0.000119738 -0.000105231 0.004816989 0.000793061 -0.001501396 -0.002730931 0.003113385 0.001771077 0.000799178 -0.001653876 -0.007027609 -0.000904652 0.004564810 -0.009784656 -0.012188595 0.004021507 -0.011511118 0.001230353 0.054780733 0.010062041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1486.89922755985 -1486.89927232584 -0.000044765989 -1486.89927016135 0.000002164498 -1486.89927278055 -0.000002619207 -1486.89927282860 -0.000000048043 -1486.89927284198 -0.000000013384 -1486.89927284208 -0.000000000102 -1486.89927284213 -0.000000000050 -1486.89927284211 0.000000000024 -1486.89927284 9 1.481088090792e+03 -6.267279455958e+03 1.914955436092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 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 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 -88.081283 -88.078034 -14.024061 -14.012332 -13.970117 -13.967023 -9.996300 -9.992756 -9.929971 -9.911783 -9.902991 -9.895825 -9.890014 -9.887970 -9.886824 -9.884645 -9.883378 -9.881642 -7.682499 -7.679525 -5.705578 -5.702840 -5.701070 -5.697555 -5.691820 -5.689023 -0.872520 -0.865951 -0.785154 -0.779151 -0.741606 -0.730663 -0.715122 -0.692189 -0.667261 -0.640010 -0.608725 -0.578967 -0.553107 -0.535282 -0.525914 -0.520040 -0.511825 -0.498551 -0.487496 -0.482720 -0.468601 -0.435539 -0.422958 -0.418621 -0.400715 -0.398031 -0.394760 -0.377656 -0.371781 -0.363810 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1.401369 1.499861 1.510521 1.504702 1.606822 1.570359 1.603406 1.497465 1.603316 1.714171 1.970560 1.900111 2.101952 1.879059 1.959281 2.164759 2.395613 2.600742 2.236745 2.591964 2.536927 2.099176 1.787088 2.626281 2.607057 2.008491 2.108423 2.230562 2.195359 2.985065 2.799213 1.628743 2.250418 2.275483 2.122873 2.345115 2.271139 2.453053 2.345746 2.286100 2.417696 2.573727 2.380876 2.213332 2.530326 2.837281 2.487251 2.608750 2.924628 2.766073 2.803867 2.678320 3.060027 3.143491 3.223127 3.082720 3.035515 3.031542 3.137607 2.662800 2.868416 2.966078 3.089565 2.998537 2.923847 2.850691 2.848858 2.585894 2.741302 2.705988 2.640515 2.603148 2.619998 2.631386 2.630619 2.575393 2.583832 2.656220 2.682530 2.776515 3.271544 2.732363 2.972974 3.309104 2.778630 2.796395 3.741372 3.600990 2.786376 2.826015 13.845600 13.880700 13.882323 13.844560 13.887659 13.877692 29.742179 29.735495 57.399847 57.400138 57.415944 57.415020 57.412950 57.410330 57.404045 57.395645 57.384846 57.376027 57.375422 57.371929 80.072951 80.071410 80.069072 80.069941 495.191000 495.202095 1.481088090792D+03 PT6150.500S Tue Aug 8 11:24:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S S N N N N 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 H H H H 0.206957 0.219682 -0.613675 -0.545939 -0.296224 -0.247079 -0.389985 -0.400178 -0.391660 -0.392959 -0.383531 -0.384796 -0.421999 -0.329495 -0.679251 -0.735165 -0.122432 -0.265036 0.198980 0.201815 0.202224 0.204894 0.197120 0.211304 0.202217 0.203501 0.212068 0.202267 0.201431 0.201711 0.211420 0.221929 0.214147 0.215815 0.291219 0.299073 0.257766 0.273040 0.319549 0.322567 0.331656 0.328548 0.205456 0.241049 0.00000 -13.96702 -9.99630 -9.99276 -9.92997 -9.91178 -9.90299 -9.89583 -9.89001 -9.88797 -9.88682 -9.88465 -9.88338 -9.88164 -7.68250 -7.67953 -5.70558 -5.70284 -5.70107 -5.69756 -5.69182 -5.68902 -0.87252 -0.86595 -0.78515 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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 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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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74104 1.22736 0.97758 1.00836 1.07641 0.84160 1.79045 1.80369 1.80145 0.21204 0.21055 0.21070 0.59826 0.76069 0.73436 0.40324 0.79113 0.68858 0.74106 1.22733 0.97796 1.00813 1.07819 0.84322 1.78891 1.80930 1.79679 0.21227 0.20971 0.21161 0.57823 0.83228 0.67230 0.34967 0.91734 0.61601 1.15909 0.83139 0.81997 0.70689 0.97859 1.13317 1.03428 0.20355 0.43698 0.29839 1.15908 0.83140 0.82120 0.71437 0.95467 1.12699 1.06920 0.18171 0.40917 0.32516 1.15971 0.83056 0.87516 0.75664 0.94725 0.97252 1.02810 0.06834 0.33721 0.35263 1.15971 0.83055 0.88070 0.73810 1.03437 0.94678 0.96524 0.20851 0.29450 0.24878 1.17431 0.81421 0.72335 0.62145 0.85916 0.90934 0.88292 0.04504 0.19310 0.15113 1.17431 0.81421 0.72336 0.62032 0.85933 0.90962 0.88261 0.05197 0.19606 0.15222 1.17431 0.81423 0.72381 0.61635 0.86055 0.91101 0.88107 0.04977 0.21259 0.14841 1.17431 0.81422 0.72376 0.62009 0.85740 0.90996 0.88442 0.04928 0.19544 0.15029 1.17430 0.81423 0.72305 0.62204 0.85297 0.91443 0.88607 0.04077 0.17577 0.15120 1.17431 0.81422 0.72391 0.62094 0.85459 0.91173 0.88425 0.05173 0.18584 0.14798 1.17432 0.81422 0.72502 0.61224 0.89572 0.85482 0.90065 0.11904 0.09148 0.18061 1.17429 0.81422 0.72229 0.62472 0.84237 0.92185 0.89348 0.03394 0.17849 0.14516 1.17438 0.81416 0.72258 0.79216 0.96411 0.83995 0.82293 0.25828 0.13243 0.17773 1.17437 0.81416 0.71881 0.78669 0.81270 0.93924 0.87752 0.10161 0.28394 0.19170 1.17454 0.81449 0.77601 0.37204 0.87180 0.80834 0.82347 0.11794 0.16758 0.14840 1.17465 0.81436 0.78067 0.39134 0.83194 0.80313 0.84593 0.13235 0.19209 0.12606 0.51375 0.29615 0.51351 0.29164 0.51372 0.29350 0.51364 0.29314 0.51382 0.29659 0.51554 0.28076 0.51354 0.29172 0.51361 0.29160 0.51131 0.28068 0.51433 0.29013 0.51330 0.29377 0.51333 0.29165 0.51112 0.29166 0.51167 0.24858 0.51174 0.27357 0.51191 0.27018 0.51248 0.22512 0.49889 0.17736 0.51127 0.23135 0.50945 0.21375 0.48963 0.18254 0.49219 0.19011 0.49120 0.18306 0.48688 0.18289 0.50085 0.27252 0.50161 0.24422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S S N N N N 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 H H H H 0.122514 0.129710 -0.602309 -0.592952 -0.328121 -0.307239 -0.374003 -0.384007 -0.392103 -0.379159 -0.354843 -0.369510 -0.368121 -0.350802 -0.698717 -0.700737 -0.074591 -0.092527 0.190100 0.194852 0.192785 0.193226 0.189597 0.203697 0.194735 0.194792 0.208010 0.195547 0.192932 0.195026 0.197221 0.239751 0.214688 0.217916 0.262400 0.323756 0.257387 0.276804 0.327831 0.317700 0.325733 0.330230 0.226633 0.254167 0.00000 1.19378316e+00 1.86401884e-01 9.66007476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0343 0.4738 2.4553 3.9319 -103.0829 -127.0838 -128.4029 -19.0048 8.7320 -5.1045 16.4403 -7.5606 -8.8797 -19.0048 8.7320 -5.1045 336.0998 -8.3538 -3.8767 27.8753 11.6661 278.1326 60.8462 -12.0561 7.7284 -47.9478 -19151.8962 -838.0841 -606.6055 -1470.0042 355.4904 652.5053 5.4047 50.7508 -0.6415 -4521.3013 -4611.4303 -209.3841 -315.7757 101.8102 97.7437 0 -1486.8992728 4.396E-9 1.512E-5 12.2229398,-5.62112,-6.6018198,-14.1296149,6.4920535,-3.7950534 C01 [X(C12H26N4S2)] 1.1937832 0.1864019 0.9660075 @ -0.000042484 -0.000009494 0.000005535 -0.000025719 -0.000017408 -0.000051846 -0.000015999 0.000033073 -0.000020689 0.000034097 -0.000005896 -0.000032396 -0.000013439 -0.000029732 0.000028211 0.000013916 0.000009270 0.000000169 0.000007218 -0.000005174 0.000015480 -0.000003017 -0.000001005 -0.000024160 -0.000012263 0.000003777 -0.000004537 -0.000001042 0.000002055 0.000019743 0.000013839 0.000011135 -0.000012249 0.000001339 -0.000001472 -0.000018052 -0.000024900 0.000004763 0.000030596 -0.000013527 -0.000003357 -0.000007976 0.000026705 -0.000033671 -0.000022924 0.000006383 0.000008538 0.000018245 0.000077427 0.000024677 0.000009985 0.000008681 0.000008169 0.000047984 0.000001500 0.000001640 -0.000002404 -0.000003389 0.000000127 -0.000010486 0.000003112 -0.000002901 0.000006347 -0.000001108 0.000002326 0.000003933 -0.000002442 -0.000002819 0.000004904 0.000008368 -0.000000330 0.000000939 -0.000002559 0.000001029 -0.000007296 0.000002076 0.000000528 -0.000006007 -0.000002549 0.000005792 0.000002662 -0.000001700 -0.000005025 -0.000000073 -0.000002511 0.000001467 0.000003065 0.000004104 -0.000003232 0.000005275 0.000005385 -0.000004487 -0.000001661 0.000007512 0.000001068 -0.000010814 0.000006067 0.000005355 0.000000836 0.000000136 0.000000414 -0.000005779 0.000001382 0.000001493 0.000009747 -0.000008773 0.000005331 0.000004435 -0.000001480 0.000000773 0.000000469 -0.000005938 0.000002664 -0.000000342 -0.000000029 -0.000010722 0.000003136 -0.000002143 -0.000011089 0.000009674 -0.000014235 0.000004731 -0.000002057 -0.000007995 0.000008696 0.000012782 -0.000016207 -0.000000956 -0.000005329 -0.000003796 -0.000000122 0.000002923 264.2851999999998 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:11.3,12.3,13.2,15.2/rA:44SSNNN2N2CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s1s13;s2s14;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000113985 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H26N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.2851999999998 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:11.3,12.3,13.2,15.2/rA:44SSNNN2N2CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s1s13;s2s14;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18509.inp" -scrdir="/scratch/" chk=000113985-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 000113985 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 32 32 14 14 14 14 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 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000332 0.000057 0.084897 0.026001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.797647e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1384.3366451609 248 560 248 79 79 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.2851999999998 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:11.3,12.3,13.2,15.2/rA:44SSNNN2N2CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s1s13;s2s14;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.696277 0.000000 2.684719 15.085939 0.000000 15.243671 2.697609 17.684426 0.000000 2.752949 15.083136 2.436232 17.616802 0.000000 13.926419 2.888550 16.461399 2.343390 16.282189 0.000000 5.252520 7.959034 7.662467 10.525497 7.276969 9.492408 0.000000 6.313209 6.756989 8.859889 9.233310 8.442892 8.048246 1.545370 0.000000 4.147323 9.313728 6.649373 11.811613 5.948913 10.597428 1.545553 2.582750 0.000000 7.551593 5.380692 9.990787 7.950573 9.776073 7.020803 2.580641 1.545234 3.964592 0.000000 3.384912 10.534180 5.557789 13.099500 4.867240 12.008568 2.576757 3.962342 1.546529 5.157372 0.000000 8.704945 4.233424 11.225562 6.661042 10.974667 5.532949 3.963300 2.580577 5.163320 1.545732 6.505141 0.000000 2.872553 11.892325 4.859733 14.403196 3.609789 13.180838 3.971267 5.181179 2.599099 6.519491 1.546359 7.761574 0.000000 9.979588 2.811170 12.407877 5.389746 12.301532 4.680041 5.155097 3.959904 6.504566 2.574502 7.731761 1.547696 9.081201 0.000000 1.895524 12.346070 4.133628 14.819209 2.919139 13.426405 4.659801 5.648542 3.216611 7.069516 2.609293 8.170629 1.537767 9.563179 0.000000 11.154479 1.892860 13.642746 4.125096 13.498906 3.147463 6.482724 5.136214 7.718944 3.939363 9.044481 2.555646 10.317168 1.538307 10.694843 0.000000 1.857688 14.476441 1.392503 17.042994 1.302985 15.750864 6.837295 8.009990 5.654953 9.257497 4.594708 10.468791 3.664053 11.736872 2.860197 12.948610 0.000000 13.988552 1.891399 16.463344 1.383885 16.364135 1.301852 9.360158 8.012505 10.594410 6.802353 11.925101 5.433856 13.192023 4.281572 13.548356 2.883993 15.798937 0.000000 5.903160 8.014570 8.155813 10.574688 7.678157 9.728027 1.110311 2.181187 2.179505 2.802371 2.812536 4.253853 4.235447 5.267160 5.218662 6.666976 7.326284 9.489716 0.000000 5.004577 8.014374 7.275891 10.653902 7.248059 9.710561 1.110177 2.180176 2.179469 2.817173 2.791745 4.249656 4.264262 5.277077 4.827930 6.659469 6.628025 9.511859 1.775895 0.000000 6.770470 6.965592 9.363644 9.290604 8.666460 8.017421 2.180443 1.110290 2.803830 2.180760 4.254271 2.819694 5.285913 4.254292 5.810667 5.267424 8.389958 8.066799 2.544104 3.095833 0.000000 6.018130 6.946201 8.619261 9.364479 8.304603 7.986404 2.179452 1.110240 2.818831 2.180507 4.249430 2.799824 5.324301 4.247171 5.483023 5.243116 7.802067 8.078432 3.095880 2.527485 1.776306 0.000000 4.830049 9.470421 7.314342 11.862276 6.269201 10.587149 2.180839 2.824540 1.110690 4.256476 2.181914 5.296978 2.802755 6.692500 3.511340 7.815771 6.190120 10.644034 2.524978 3.095591 2.589278 3.167577 0.000000 3.706381 9.440528 6.352963 11.899638 5.766021 10.531210 2.173914 2.791260 1.109242 4.241678 2.189551 5.259345 2.877750 6.671395 2.921187 7.774783 5.378478 10.628386 3.090262 2.539230 3.095885 2.570040 1.777071 0.000000 7.387899 5.458964 9.701500 8.119592 9.757791 7.321422 2.799568 2.179939 4.250581 1.110042 5.261906 2.179907 6.699825 2.804653 7.186748 4.226593 9.108209 7.012507 3.105184 2.578947 3.095895 2.543491 4.788404 4.447429 0.000000 8.026976 5.464807 10.386916 8.012111 10.083254 7.326853 2.818984 2.179877 4.253121 1.109958 5.285856 2.181096 6.685530 2.796479 7.451019 4.231783 9.633184 6.974611 2.583965 3.160935 2.527578 3.095624 4.434824 4.777152 1.776389 0.000000 2.928071 10.599249 4.972918 13.222869 4.783101 12.189471 2.835866 4.262715 2.183134 5.304738 1.109132 6.698244 2.176311 7.836621 2.845761 9.187690 4.232859 12.060200 3.188443 2.596177 4.798165 4.431455 3.097566 2.522664 5.174982 5.514795 0.000000 4.317430 10.538208 6.209504 13.106660 5.470062 12.171011 2.767123 4.226204 2.173696 5.234344 1.109379 6.656900 2.171028 7.770033 3.535464 9.146313 5.297739 11.996523 2.543798 3.055928 4.446387 4.761446 2.552072 3.095608 5.379275 5.127475 1.777013 0.000000 8.484871 4.533712 11.024699 6.850939 10.863067 5.460028 4.246454 2.813369 5.284730 2.179320 6.678745 1.109948 7.855499 2.185260 8.055069 2.778841 10.301985 5.542400 4.783525 4.425935 3.156732 2.575103 5.493139 5.145143 2.528498 3.095341 6.796910 7.003492 0.000000 9.039780 4.551550 11.627138 6.731347 11.148258 5.469409 4.255272 2.805292 5.278742 2.180567 6.692157 1.109896 7.835453 2.185263 8.282077 2.792845 10.762095 5.500792 4.461504 4.787632 2.587896 3.110934 5.177155 5.422777 3.095405 2.540161 7.055547 6.808454 1.778141 0.000000 3.831179 11.979632 5.776157 14.408816 4.174028 13.142089 4.233584 5.280572 2.815185 6.669585 2.179313 7.821058 1.111689 9.182806 2.147260 10.357402 4.493721 13.198102 4.390115 4.774959 5.149695 5.499409 2.561006 3.196913 7.023202 6.766053 3.091952 2.531894 7.972374 7.737287 0.000000 3.045188 12.713149 4.427188 15.263177 3.144137 14.130479 4.756226 6.089866 3.541433 7.334687 2.188480 8.656427 1.106422 9.908603 2.155066 11.204690 3.309803 14.083214 4.867245 4.929883 6.238566 6.299484 3.783709 3.901538 7.443334 7.411679 2.543832 2.450260 8.800640 8.767511 1.777216 0.000000 9.856386 2.959850 12.175437 5.639673 12.285418 5.129231 5.262743 4.245455 6.679341 2.797667 7.796772 2.181914 9.207587 1.108104 9.649282 2.176838 11.618540 4.614104 5.425215 5.148952 4.785499 4.446828 7.039060 6.803880 2.570071 3.109396 7.744811 7.860639 2.542448 3.098445 9.438501 9.984191 0.000000 10.352176 2.972324 12.739838 5.474754 12.553053 5.115555 5.286729 4.251505 6.688597 2.814328 7.825439 2.183437 9.205701 1.107570 9.852226 2.175831 12.043706 4.543016 5.163578 5.481844 4.438631 4.784309 6.807113 7.027360 3.148200 2.579703 7.991216 7.706757 3.099311 2.532893 9.254454 9.972022 1.779177 0.000000 2.425855 11.719715 4.910286 14.124318 3.848790 12.623480 4.371711 5.096885 2.932253 6.573630 2.894771 7.527054 2.216904 8.974864 1.102358 10.006924 3.713343 12.822681 5.090751 4.622596 5.212002 4.781129 3.158837 2.334511 6.752634 7.070626 3.201533 3.919688 7.317564 7.600599 2.558068 3.102230 9.107617 9.346699 0.000000 2.410550 13.371630 4.039534 15.811000 2.278531 14.365130 5.699513 6.654206 4.212451 8.106434 3.554966 9.170954 2.188938 10.590704 1.104196 11.689980 2.660257 14.529669 6.200461 5.918167 6.720317 6.482787 4.332460 3.937884 8.267395 8.465333 3.844839 4.348546 9.046764 9.217496 2.486036 2.468823 10.713681 10.870222 1.811891 0.000000 11.003212 2.470400 13.493948 4.406770 13.430657 3.017974 6.679409 5.281991 7.824965 4.245844 9.190752 2.812410 10.411832 2.185863 10.632006 1.105034 12.833613 3.070553 7.034419 6.787412 5.486088 5.153677 7.978423 7.723715 4.424896 4.781894 9.276551 9.420439 2.578582 3.154502 10.499087 11.338172 2.529642 3.097136 9.877784 11.619428 0.000000 11.479309 2.464719 14.034857 4.165273 13.704141 2.977998 6.721039 5.311347 7.857696 4.277187 9.238708 2.836603 10.434906 2.195484 10.844753 1.104046 13.248906 2.938068 6.852535 7.066968 5.208562 5.476802 7.797653 7.949542 4.804885 4.468325 9.507985 9.312583 3.159345 2.620895 10.357251 11.351182 3.103999 2.531597 10.128136 11.792146 1.804140 0.000000 2.714185 14.615911 1.018651 17.219868 3.326188 16.040721 7.468351 8.630838 6.611855 9.664511 5.603551 10.885284 5.166847 12.001735 4.451020 13.232745 2.107505 16.014857 8.011580 6.951453 9.239048 8.345392 7.396252 6.266040 9.275554 10.105895 4.856176 6.286409 10.646258 11.372770 6.172176 4.840508 11.690603 12.372412 5.108814 4.577552 13.050366 13.694366 0.000000 3.660079 16.085193 1.017901 18.690769 2.735192 17.477193 8.614606 9.840788 7.579322 10.973986 6.424396 12.225406 5.631487 13.403736 4.955219 14.650028 2.099154 17.474140 9.059816 8.240863 10.321334 9.621588 8.199080 7.319628 10.686449 11.339707 5.878871 7.002889 12.037625 12.615938 6.482993 5.078375 13.168345 13.715702 5.776684 4.701557 14.509526 15.037424 1.751017 0.000000 15.421689 2.732745 17.810447 1.016066 17.778495 3.257190 10.598405 9.396235 11.950584 8.028939 13.168336 6.865726 14.521853 5.477306 15.022461 4.419103 17.195121 2.103603 10.559191 10.693786 9.490722 9.621574 12.027374 12.115784 8.149983 7.976379 13.271013 13.101286 7.177163 6.989746 14.546964 15.333073 5.653750 5.398171 14.387159 16.033048 4.866516 4.536471 17.337209 18.806997 0.000000 16.052123 3.664697 18.520757 1.018312 18.423161 2.545459 11.388713 10.051301 12.630899 8.825104 13.955979 7.476658 15.225206 6.285000 15.600369 4.934037 17.862469 2.063900 11.466564 11.544746 10.061294 10.135771 12.646252 12.681934 9.027385 8.919822 14.100708 13.989728 7.600973 7.479619 15.202827 16.110642 6.570832 6.409589 14.868321 16.574111 5.104968 4.868402 18.061344 19.531225 1.763689 0.000000 3.697978 16.084872 2.642662 18.630118 1.036326 17.313042 8.247435 9.448290 6.935545 10.766166 5.786697 11.987515 4.519677 13.301149 3.940804 14.515346 1.988448 17.384258 8.595848 8.202477 9.664392 9.332378 7.231808 6.792513 10.734149 11.040734 5.686366 6.295485 11.890325 12.160019 5.017621 3.911807 13.273304 13.530700 4.868220 3.228478 14.457068 14.721739 3.646288 2.536418 18.778295 19.442930 0.000000 13.016244 2.995460 15.566350 3.254005 15.373239 1.031189 8.720117 7.244594 9.762448 6.320655 11.199379 4.798531 12.331930 4.155973 12.515747 2.639911 14.844804 1.989282 9.034650 8.948701 7.218488 7.102939 9.758822 9.637681 6.643975 6.737703 11.381835 11.422777 4.602029 4.736049 12.300799 13.303280 4.644209 4.753398 11.687079 13.443102 2.275609 2.485135 15.156369 16.582660 4.084180 3.562489 16.406817 0.000000 C12H26N4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.2851999999998 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:11.3,12.3,13.2,15.2/rA:44SSNNN2N2CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s1s13;s2s14;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2809349 0.0481549 0.0477723 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= 14196 NPrTT= 68350 LenC2= 9810 LenP2D= 29478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.38D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 221 221 223 223 223 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1486.35950988402 -1486.05529691217 0.304212971851 -1486.68308804787 -0.627791135700 -1486.61838696292 0.064701084949 -1486.83788913075 -0.219502167827 -1486.89589495505 -0.058005824303 -1486.89831449529 -0.002419540236 -1486.89923637379 -0.000921878501 -1486.89929379250 -0.000057418717 -1486.89929914107 -0.000005348570 -1486.89926754562 0.000031595458 -1486.89926774840 -0.000000202781 -1486.89926760140 0.000000146992 -1486.89926781542 -0.000000214020 -1486.89926782918 -0.000000013751 -1486.89926782945 -0.000000000276 -1486.89926782943 0.000000000023 -1486.89926782949 -0.000000000064 -1486.89926783 18 1.481088089659e+03 -6.267279479844e+03 1.914955477195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484411134. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.75D+02 6.18D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 9.90D+01 3.04D+00. 132 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 4.45D-01 9.77D-02. 131 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.28D-04 2.35D-03. 62 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.28D-08 1.65D-05. 4 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.60D-13 7.48D-08. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.27D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 595 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.060 0.093 152.836 9.076 9.018 164.351 372.777 -11.363 282.405 11.057 28.441 324.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2565.300S Tue Aug 8 11:35:48 2017 -88.08129 -88.07802 -14.02406 -14.01233 -13.97011 -13.96702 -9.99629 -9.99275 -9.92997 -9.91178 -9.90299 -9.89583 -9.89002 -9.88798 -9.88683 -9.88465 -9.88338 -9.88165 -7.68250 -7.67952 -5.70558 -5.70283 -5.70107 -5.69755 -5.69182 -5.68901 -0.87252 -0.86595 -0.78515 -0.77915 -0.74161 -0.73067 -0.71512 -0.69219 -0.66726 -0.64001 -0.60873 -0.57897 -0.55311 -0.53528 -0.52591 -0.52004 -0.51183 -0.49855 -0.48750 -0.48272 -0.46860 -0.43554 -0.42296 -0.41863 -0.40072 -0.39803 -0.39476 -0.37766 -0.37178 -0.36381 -0.35380 -0.34376 -0.33960 -0.33768 -0.33176 -0.32332 -0.31206 -0.30978 -0.30203 -0.29202 -0.28933 -0.28707 -0.28022 -0.27592 -0.27052 -0.26282 -0.25552 -0.21414 -0.21174 -0.20761 -0.20334 -0.19506 -0.19175 -0.00931 -0.00161 0.00472 0.00736 0.01929 0.02217 0.06450 0.06547 0.08139 0.08863 0.09673 0.09868 0.10764 0.11033 0.11137 0.11727 0.12660 0.12907 0.13420 0.13764 0.14770 0.15132 0.15885 0.16002 0.16410 0.17202 0.17952 0.18250 0.18452 0.19053 0.19338 0.19848 0.20447 0.21058 0.21621 0.21904 0.22623 0.23045 0.23434 0.24065 0.24364 0.26068 0.26164 0.27389 0.28243 0.29188 0.29720 0.29913 0.30432 0.30755 0.31263 0.31908 0.32345 0.32888 0.33607 0.34120 0.34532 0.35608 0.36181 0.37189 0.37484 0.38216 0.38406 0.41513 0.41841 0.42301 0.43230 0.43615 0.43997 0.44569 0.45562 0.45796 0.47178 0.48040 0.48309 0.48997 0.50202 0.51156 0.51523 0.52375 0.52659 0.53382 0.54145 0.54242 0.54631 0.55647 0.56633 0.57276 0.58925 0.60393 0.63155 0.64532 0.67295 0.67683 0.70050 0.71815 0.72398 0.77586 0.79386 0.80163 0.82945 0.83270 0.84799 0.85639 0.86775 0.90468 0.92494 0.93295 0.94050 0.94926 0.95309 0.96321 0.97585 0.98941 0.99058 0.99402 1.01490 1.02541 1.03701 1.05484 1.06339 1.08040 1.11175 1.12375 1.12872 1.13861 1.15608 1.15983 1.17279 1.17928 1.19144 1.20030 1.25337 1.26823 1.27463 1.28957 1.30992 1.33038 1.37093 1.40438 1.42863 1.45246 1.54550 5.13720 5.14800 5.15638 5.16378 5.23954 5.26372 7.40638 7.42288 22.38416 22.39278 22.48105 22.52520 22.55956 22.59325 22.62602 22.65164 22.66805 22.68009 22.68910 22.69383 31.43143 31.43922 31.51867 31.52437 191.65371 191.66709 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S S N N N N 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 H H H H 0.122557 0.129686 -0.602342 -0.592958 -0.328148 -0.307249 -0.374009 -0.384005 -0.392146 -0.379143 -0.354849 -0.369490 -0.368077 -0.350779 -0.698896 -0.700700 -0.074497 -0.092489 0.190102 0.194852 0.192783 0.193226 0.189614 0.203711 0.194727 0.194787 0.208009 0.195559 0.192926 0.195016 0.197247 0.239731 0.214684 0.217907 0.262450 0.323762 0.257379 0.276786 0.327829 0.317698 0.325732 0.330229 0.226634 0.254154 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 S N N N N C C C C C C C C C C C C 0.122557 0.129686 0.043185 0.063003 -0.101514 -0.053094 0.010945 0.002003 0.001179 0.010371 0.048718 0.018452 0.068902 0.081813 -0.112684 -0.166535 -0.074497 -0.092489 0.00000 -1.18179187e+00 -1.55293452e-01 -9.86134740e-01 2.83059851e+02 9.32046078e-02 1.52836493e+02 9.07589087e+00 9.01808824e+00 1.64351045e+02 -39.3802 -4.2552 -3.6930 -0.0020 -0.0015 0.0009 9.2328 10.2585 17.4295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.9868 9.0156 16.9920 17.4086 22.2219 29.4920 35.6991 46.0170 62.3867 67.6225 86.9562 96.8749 105.5607 129.2788 139.4369 162.7089 166.8233 197.5763 246.2313 286.9798 317.4370 336.8956 346.9337 352.0650 375.3310 389.9540 405.6791 428.0167 432.2280 456.7150 457.9475 475.8162 496.6388 557.1413 573.6203 582.3370 593.5076 614.8700 710.1505 714.0675 717.7437 720.2170 724.6759 740.5712 766.1213 801.0430 842.4059 885.4281 913.0603 935.2949 980.0022 995.0680 998.7256 1003.7653 1028.2763 1041.3494 1048.6859 1053.4403 1068.5753 1074.9949 1078.4736 1079.3017 1084.2645 1096.2821 1112.7260 1167.5933 1197.2333 1208.6468 1231.6847 1235.5711 1256.1276 1258.4844 1270.3459 1274.3861 1279.8580 1281.2453 1291.0554 1293.0493 1294.6739 1298.0768 1310.1211 1334.9077 1349.0233 1351.0405 1353.4486 1358.0183 1425.2252 1449.8808 1454.7799 1457.9522 1458.8808 1462.4161 1463.9874 1471.4767 1479.8871 1485.0687 1591.5714 1613.6934 1644.6582 1666.9261 2949.1115 2949.6903 2952.7788 2955.9223 2957.9464 2962.3722 2967.7185 2981.3879 2983.0216 2990.3376 2999.6888 3000.2290 3013.2107 3015.4804 3027.2869 3037.3249 3040.2189 3045.6292 3081.8515 3099.1522 3376.3759 3455.0894 3526.8367 3545.5286 3675.7026 3701.5770 1.8771 5.3711 5.5979 5.5475 3.5977 4.1933 5.0650 4.3414 2.5649 4.7280 2.3320 4.7776 2.3732 2.2042 2.1189 4.0892 3.9847 3.1982 3.3984 2.5148 3.4873 1.2969 2.0773 1.2093 3.0146 2.5483 1.3731 4.0214 2.9654 2.2695 2.2742 2.7455 2.8254 3.0272 3.6422 2.6145 4.3568 4.6355 1.8132 2.0921 1.0704 1.4309 1.1132 1.1519 1.2242 1.3511 1.5674 1.7609 1.8983 1.4213 1.6820 3.8618 1.3731 3.6558 1.2906 1.7257 2.6231 3.0623 1.1886 2.4347 1.9294 2.1434 1.8646 1.7305 2.3664 1.2118 1.6051 1.2578 1.3966 1.3172 1.8986 1.3130 1.5420 2.0261 1.1568 1.1253 1.0707 1.1768 1.3164 1.1032 1.2731 1.3858 1.5429 1.4879 1.6433 1.5305 1.0967 1.0841 1.0817 1.0761 1.0731 1.0665 1.0795 1.0964 1.1003 1.1010 1.2115 1.2694 3.9697 5.1347 1.0587 1.0588 1.0593 1.0600 1.0648 1.0591 1.0599 1.0593 1.0962 1.0980 1.0861 1.0699 1.0996 1.0639 1.1036 1.0987 1.1005 1.1044 1.1086 1.1048 1.0772 1.0780 1.0447 1.0446 1.1043 1.1047 0.0010 0.0003 0.0010 0.0010 0.0010 0.0021 0.0038 0.0054 0.0059 0.0127 0.0104 0.0264 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