Gaussian 09 GINC-KIMIK2027 CBGUSER 000264841 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2892999999998 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,5,8,9,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.1,17.1,18.3,19.3/rA:35S3S3O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s1;s2;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16759.inp" -scrdir="/scratch/" chk=000264841.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264841 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 32 32 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 5 6 4 5 7 20 21 8 22 23 9 24 25 10 12 11 13 14 26 15 27 16 28 17 29 18 30 19 31 18 32 19 33 34 35 1.4838 1.8364 1.8229 1.4901 1.8064 1.8321 1.0983 1.1024 1.4901 1.1192 1.1052 1.4915 1.1035 1.1086 1.4056 1.404 1.4056 1.4036 1.3959 1.0933 1.3958 1.0937 1.3976 1.0892 1.3982 1.0873 1.3994 1.089 1.3995 1.0895 1.398 1.0886 1.3976 1.089 1.0875 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 5 1 1 1 2 2 20 1 1 1 8 8 22 2 2 2 9 9 24 6 6 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 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 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 6 5 7 7 2 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 12 12 11 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 104.6178 107.3333 98.61 105.0848 106.3624 98.0894 108.0831 111.3401 107.7352 113.9272 110.4506 105.1382 107.4531 108.5788 112.247 112.0954 110.8671 105.6438 106.8994 110.31 111.0115 112.5315 110.4506 105.7048 120.134 120.2523 119.6121 119.884 120.4552 119.6599 120.0232 119.8541 120.1146 120.0041 119.9404 120.051 120.02 120.0545 119.9255 119.9803 120.3633 119.6558 120.2772 119.7454 119.9774 120.2759 119.7557 119.9684 120.2689 119.7428 119.9883 120.2806 119.7512 119.9683 119.7975 120.0705 120.132 119.799 120.0589 120.1421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 3 3 3 5 5 5 4 4 4 7 7 7 4 4 4 5 5 5 1 1 22 22 23 23 2 2 24 24 25 25 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 2 20 21 2 20 21 8 22 23 8 22 23 1 20 21 1 20 21 9 24 25 9 24 25 10 12 10 12 10 12 11 13 11 13 11 13 14 26 14 26 16 28 16 28 15 27 15 27 17 29 17 29 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 166.5854 -67.5675 47.2236 -82.8724 42.9747 157.7658 -78.2208 160.3356 43.9216 173.4397 51.9961 -64.4179 59.3955 -64.9154 177.0257 168.8468 44.5359 -73.523 -83.9339 153.4178 36.5882 167.6637 45.0154 -71.8143 66.8061 -113.6528 -173.9787 5.5625 -56.1899 123.3512 65.5111 -114.8475 -173.2383 6.4031 -55.3686 124.2728 179.2607 -1.7771 -0.2833 178.6788 -179.1856 0.7724 0.3579 -179.6841 179.5636 -1.1997 -0.0806 179.1561 -179.492 0.2484 0.1502 179.8906 -0.0125 179.8851 -178.9719 0.9257 -0.0566 179.8938 -179.2925 0.658 -0.1373 179.8657 179.9047 -0.0923 -0.083 179.8769 -179.8252 0.1346 0.2346 -179.8654 -179.6627 0.2373 0.1244 -179.9017 -179.826 0.148 -0.1596 179.9405 179.8375 -0.0625 -0.0544 179.9717 179.9859 0.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 9758 LenP2D= 29813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.00D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00235 0.00337 0.00518 0.00743 0.00914 0.01570 0.01601 0.02034 0.02040 0.02073 0.02083 0.02085 0.02099 0.02102 0.02105 0.02108 0.02110 0.02114 0.02118 0.02118 0.02124 0.02124 0.02141 0.04601 0.05342 0.05453 0.05801 0.05958 0.06249 0.07351 0.08012 0.09286 0.09632 0.09949 0.11508 0.12384 0.12715 0.12897 0.13073 0.14141 0.15881 0.15983 0.15997 0.16000 0.16000 0.16000 0.16002 0.16005 0.16012 0.16055 0.17633 0.21004 0.21997 0.22002 0.22015 0.22016 0.22150 0.23259 0.23530 0.23789 0.24177 0.24668 0.24814 0.25012 0.25107 0.31730 0.32724 0.33230 0.33297 0.33389 0.33440 0.33815 0.34152 0.34396 0.34467 0.34869 0.34900 0.34930 0.34944 0.34985 0.35057 0.35107 0.35133 0.39455 0.41463 0.41625 0.41670 0.41767 0.44755 0.45109 0.45395 0.45790 0.45886 0.45956 0.46186 0.47453 0.50605 0.80015 RFO step: Lambda=-1.65871555D-07. 1 2 0.00095017 0.00000075 0.00000024 0.00000012 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 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 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 3.16612 3.67732 3.77659 3.17697 3.65604 3.80684 2.08238 2.08029 2.82066 2.08890 2.08402 2.81925 2.08203 2.08188 2.68731 2.68636 2.68829 2.68576 2.66688 2.07107 2.66610 2.06981 2.66779 2.07243 2.66732 2.07343 2.67442 2.07056 2.67401 2.07000 2.67400 2.07065 2.67381 2.07022 2.07086 2.07042 1.76030 1.80938 1.66181 1.81255 1.78302 1.66697 1.96511 1.87292 1.83814 1.91440 1.90583 1.96728 1.90978 1.79788 1.74732 2.00327 1.99917 1.97455 1.90808 1.83164 1.74863 1.99372 1.99930 1.95706 2.10717 2.09658 2.07926 2.09609 2.10721 2.07967 2.10051 2.08261 2.10002 2.09846 2.08248 2.10209 2.10139 2.08218 2.09959 2.10254 2.08912 2.09148 2.09736 2.09196 2.09386 2.09903 2.09019 2.09396 2.09637 2.09249 2.09432 2.09500 2.09297 2.09522 2.09145 2.09604 2.09569 2.09160 2.09646 2.09513 3.07402 -1.10100 0.99890 -1.37624 0.73193 2.83183 -1.55335 2.59146 0.55300 2.94044 0.80205 -1.23641 1.01365 -1.07058 3.04879 2.82860 0.74437 -1.41944 -1.35649 2.78098 0.74997 3.08580 0.94009 -1.09093 1.37776 -1.74324 -2.89489 0.26729 -0.56744 2.59474 1.31453 -1.80422 -2.92264 0.24180 -0.63129 2.53315 -3.12865 0.00249 -0.00744 3.12370 3.13147 -0.01725 0.01013 -3.13859 -3.12767 -0.00512 -0.00857 3.11399 3.13224 -0.01906 0.01328 -3.13801 0.00059 3.14017 -3.13044 0.00914 -0.00119 3.13910 -3.12353 0.01676 -0.00598 3.13338 -3.14038 -0.00101 -0.00821 3.13136 -3.14009 -0.00052 0.00366 -3.13738 -3.13592 0.00623 0.00637 -3.13540 -3.13391 0.00750 -0.00097 3.14006 -3.14034 0.00070 -0.00168 3.14009 -3.14125 0.00052 -0.00018 0.00005 0.00007 0.00002 0.00002 0.00005 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00007 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00007 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00059 0.00070 -0.00002 0.00023 0.00079 -0.00007 -0.00010 -0.00018 -0.00004 0.00000 -0.00009 -0.00006 0.00000 0.00006 0.00012 0.00009 0.00009 -0.00001 0.00002 -0.00004 0.00000 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-0.00011 -0.00013 -0.00022 -0.00020 0.00010 0.00012 -0.00017 -0.00017 -0.00014 -0.00014 0.00015 0.00016 0.00013 0.00013 -0.00003 -0.00005 -0.00001 -0.00003 0.00011 0.00004 0.00012 0.00004 0.00006 -0.00007 0.00003 -0.00010 -0.00008 -0.00007 -0.00009 -0.00008 0.00019 0.00002 0.00021 0.00004 -0.00007 -0.00001 0.00001 0.00007 -0.00020 -0.00003 -0.00007 0.00010 0.00005 -0.00001 0.00004 -0.00002 3.16563 3.67810 3.77752 3.17692 3.65634 3.80772 2.08231 2.08019 2.82051 2.08882 2.08402 2.81919 2.08200 2.08190 2.68738 2.68644 2.68840 2.68581 2.66687 2.07108 2.66605 2.06982 2.66777 2.07245 2.66737 2.07343 2.67445 2.07057 2.67406 2.07002 2.67403 2.07067 2.67380 2.07023 2.07087 2.07044 1.76042 1.80914 1.66185 1.81256 1.78286 1.66706 1.96443 1.87270 1.83816 1.91453 1.90565 1.96820 1.90930 1.79782 1.74693 2.00360 1.99941 1.97472 1.90810 1.83157 1.74815 1.99388 1.99954 1.95709 2.10714 2.09672 2.07914 2.09610 2.10722 2.07964 2.10056 2.08257 2.10001 2.09845 2.08227 2.10230 2.10146 2.08213 2.09958 2.10256 2.08910 2.09149 2.09738 2.09194 2.09387 2.09906 2.09022 2.09391 2.09638 2.09248 2.09432 2.09499 2.09297 2.09522 2.09141 2.09607 2.09570 2.09160 2.09644 2.09514 3.07426 -1.10116 0.99971 -1.37622 0.73154 2.83241 -1.55345 2.59125 0.55276 2.94024 0.80175 -1.23674 1.01380 -1.06980 3.04845 2.82861 0.74501 -1.41993 -1.35628 2.78103 0.75020 3.08601 0.94013 -1.09070 1.37824 -1.74244 -2.89462 0.26788 -0.56630 2.59620 1.31367 -1.80509 -2.92347 0.24095 -0.63169 2.53273 -3.12843 0.00268 -0.00754 3.12357 3.13124 -0.01745 0.01023 -3.13846 -3.12784 -0.00528 -0.00871 3.11385 3.13239 -0.01890 0.01341 -3.13788 0.00056 3.14012 -3.13045 0.00911 -0.00107 3.13914 -3.12341 0.01681 -0.00593 3.13331 -3.14035 -0.00111 -0.00830 3.13129 -3.14018 -0.00059 0.00385 -3.13736 -3.13571 0.00627 0.00631 -3.13540 -3.13391 0.00757 -0.00117 3.14004 -3.14041 0.00080 -0.00163 3.14008 -3.14121 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000020 0.003397 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.612179e-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 1 1 1 2 2 2 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 5 6 4 5 7 20 21 8 22 23 9 24 25 10 12 11 13 14 26 15 27 16 28 17 29 18 30 19 31 18 32 19 33 34 35 1.6754 1.946 1.9985 1.6812 1.9347 2.0145 1.1019 1.1008 1.4926 1.1054 1.1028 1.4919 1.1018 1.1017 1.4221 1.4216 1.4226 1.4212 1.4113 1.096 1.4108 1.0953 1.4117 1.0967 1.4115 1.0972 1.4152 1.0957 1.415 1.0954 1.415 1.0957 1.4149 1.0955 1.0959 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 4 4 5 1 1 1 2 2 20 1 1 1 8 8 22 2 2 2 9 9 24 6 6 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 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 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 6 5 7 7 2 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 12 12 11 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 100.858 103.6699 95.2147 103.8515 102.1594 95.5104 112.5925 107.3105 105.3175 109.6869 109.1958 112.7168 109.4225 103.011 100.114 114.7792 114.5443 113.1331 109.3251 104.9451 100.1891 114.2316 114.5516 112.1315 120.732 120.1251 119.1326 120.0971 120.7341 119.1561 120.3501 119.3248 120.3224 120.233 119.3173 120.4407 120.4007 119.3001 120.2979 120.4669 119.6977 119.833 120.1697 119.8606 119.9695 120.2656 119.7593 119.9751 120.1131 119.891 119.9957 120.0345 119.9183 120.0472 119.8315 120.0944 120.0741 119.8398 120.1183 120.0419 -DE/DX = 0.0|-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 = -0.0001|-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 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 3 3 3 6 6 6 3 3 3 5 5 5 4 4 4 7 7 7 4 4 4 5 5 5 1 1 22 22 23 23 2 2 24 24 25 25 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 2 20 21 2 20 21 8 22 23 8 22 23 1 20 21 1 20 21 9 24 25 9 24 25 10 12 10 12 10 12 11 13 11 13 11 13 14 26 14 26 16 28 16 28 15 27 15 27 17 29 17 29 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 176.1283 -63.0826 57.2329 -78.8525 41.9366 162.2521 -89.0002 148.4796 31.6843 168.4745 45.9543 -70.841 58.0779 -61.3396 174.683 162.0669 42.6494 -81.328 -77.7211 159.3386 42.9699 176.8035 53.8632 -62.5055 78.94 -99.8805 -165.8651 15.3143 -32.5117 148.6677 75.3167 -103.374 -167.4551 13.8541 -36.1704 145.1388 -179.2582 0.1428 -0.4261 178.9749 179.4198 -0.9883 0.5804 -179.8277 -179.2025 -0.2931 -0.4911 178.4183 179.4639 -1.092 0.761 -179.7949 0.0341 179.9186 -179.3609 0.5237 -0.068 179.8574 -178.965 0.9604 -0.3427 179.5297 -179.9305 -0.0581 -0.4705 179.4137 -179.9139 -0.0297 0.2097 -179.7585 -179.6748 0.3571 0.3652 -179.6449 -179.56 0.4299 -0.0557 179.9125 -179.928 0.0402 -0.0965 179.9136 -179.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2892999999998 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,5,8,9,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.1,17.1,18.3,19.3/rA:35S3S3O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s1;s2;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.948683 0.000000 1.483769 4.181856 0.000000 3.193893 1.490100 4.588297 0.000000 1.836352 1.806437 2.636103 2.623865 0.000000 1.822882 3.543713 2.671350 3.008969 2.774414 0.000000 4.414743 1.832118 5.383810 2.667437 2.747965 4.816910 0.000000 2.678217 4.771904 3.249483 4.103528 4.113554 1.490146 6.210559 0.000000 5.581949 2.677709 6.678457 3.295672 4.070886 5.966584 1.491549 7.259333 0.000000 3.218403 5.818934 3.155425 5.365488 4.835488 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1.17782 0.43501 0.40944 0.45628 1.13253 0.85920 0.94888 1.05550 1.15811 0.96316 1.27636 0.46842 0.30898 0.53848 1.17421 0.81395 0.71212 0.87115 0.85926 0.95003 0.91849 0.13511 0.28230 0.21099 1.17418 0.81398 0.70976 0.87662 0.92478 0.85677 0.93737 0.15082 0.13854 0.28467 1.17421 0.81402 0.71346 0.84511 0.87196 0.95229 0.88762 0.09422 0.32657 0.15628 1.17434 0.81399 0.75229 0.36701 0.89116 0.86788 0.84979 -0.17975 0.02919 -0.00191 1.17434 0.81400 0.75205 0.36472 0.88086 0.90352 0.82547 -0.08101 -0.15215 0.06818 1.17437 0.81402 0.75391 0.54270 0.90680 0.86527 0.85434 -0.01606 0.20777 0.23343 1.17436 0.81403 0.75347 0.54540 0.92166 0.89415 0.81262 0.16211 0.10726 0.15134 1.17438 0.81402 0.75451 0.54086 0.93154 0.85395 0.83704 0.16482 0.19317 0.16672 1.17438 0.81402 0.75375 0.53641 0.89501 0.90695 0.82317 0.09098 0.21888 0.22411 1.17439 0.81411 0.75655 0.50789 0.92936 0.85468 0.83700 0.10773 0.13498 0.11123 1.17439 0.81411 0.75698 0.51107 0.89335 0.91285 0.81352 -0.00712 0.16467 0.19126 1.17439 0.81412 0.75671 0.50318 0.91143 0.86120 0.84905 -0.03135 0.17808 0.20019 1.17439 0.81412 0.75727 0.50372 0.90971 0.90117 0.80968 0.14066 0.05829 0.14628 1.17439 0.81414 0.75646 0.51819 0.92978 0.84863 0.84098 0.12650 0.09082 0.14327 1.17439 0.81414 0.75682 0.51997 0.91047 0.89145 0.81702 0.12075 0.03414 0.20039 0.50088 0.18273 0.49927 0.17696 0.48880 0.16924 0.50252 0.20739 0.50673 0.23011 0.50010 0.19694 0.51199 0.20357 0.51163 0.20323 0.51850 0.22972 0.52068 0.24177 0.51917 0.24888 0.51831 0.24587 0.51949 0.24974 0.51891 0.24722 0.51982 0.24708 0.51893 0.24391 -4.1097 0.7270 -0.8679 4.2627 -112.7482 -131.1989 -124.5903 12.8122 5.2460 2.9135 10.0976 -8.3531 -1.7445 12.8122 5.2460 2.9135 -63.3396 107.2843 59.1588 -64.7872 30.7356 77.5732 -18.5579 36.9527 44.9610 -17.2218 -9923.9319 -1255.8105 -675.2785 167.0261 -35.5717 203.0002 -296.3236 70.6871 -282.1688 -2059.9974 -1972.5078 -318.2545 55.3718 78.3474 68.6878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2892999999998 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,5,8,9,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.1,17.1,18.3,19.3/rA:35S3S3O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s1;s2;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.228384 0.000000 1.675440 4.559815 0.000000 3.508085 1.681180 4.988725 0.000000 1.945952 1.934693 2.796813 2.850751 0.000000 1.998484 3.744160 2.895454 3.117355 2.913347 0.000000 4.730059 2.014492 5.676161 2.882925 2.923993 4.965077 0.000000 2.864570 4.961886 3.592848 4.142039 4.268593 1.492630 6.361395 0.000000 5.971079 2.876286 7.070803 3.448425 4.285069 6.099078 1.491881 7.395296 0.000000 3.532616 6.150385 3.640001 5.492590 5.131238 2.533694 7.483603 1.422061 8.625966 0.000000 6.503306 3.491466 7.740890 3.376543 5.049644 6.242428 2.525469 7.401992 1.422581 8.713447 0.000000 3.755007 5.266334 4.801821 4.179206 5.061654 2.525604 6.806880 1.421563 7.614571 2.451818 7.422021 0.000000 6.917306 3.808269 7.955249 4.678032 5.176969 7.318695 2.532360 8.618038 1.421244 9.828296 2.452287 8.832270 0.000000 4.747178 7.341175 4.861191 6.578061 6.450519 3.827785 8.776798 2.458045 9.848772 1.411253 9.846257 2.827321 11.054074 0.000000 7.801759 4.714498 9.097843 4.563435 6.390896 7.540666 3.820850 8.615639 2.456695 9.965575 1.410838 8.488623 2.825486 11.035310 0.000000 4.916631 6.620391 5.783349 5.530997 6.396783 3.823215 8.208894 2.458649 8.978005 2.828401 8.725892 1.411733 10.180714 2.448996 9.724163 0.000000 8.152859 4.957302 9.283297 5.597528 6.494670 8.454650 3.827636 9.681903 2.458970 10.955085 2.830157 9.747418 1.411484 12.126689 2.448825 11.050009 0.000000 5.331474 7.546833 5.811188 6.597806 6.997063 4.333598 9.099024 2.841046 10.008616 2.449907 9.855255 2.449436 11.216341 1.415241 10.930505 1.415022 12.173527 0.000000 8.545862 5.335542 9.797206 5.552567 7.017532 8.554450 4.332131 9.683578 2.840327 11.019765 2.450540 9.596049 2.448162 12.120912 1.415027 10.844885 1.414919 12.045403 0.000000 2.505418 2.528585 2.992021 3.074376 1.101949 2.825249 2.878136 4.296944 4.328519 5.088099 5.009246 5.227306 5.349816 6.474173 6.408835 6.584921 6.679984 7.120602 7.133813 0.000000 2.475960 2.520998 2.908315 3.796038 1.100842 3.868063 3.267035 5.142813 4.610820 5.859008 5.603313 5.977763 5.240492 7.158744 6.890515 7.257806 6.602133 7.777135 7.324149 1.833866 0.000000 2.492101 3.068358 3.713044 2.108224 2.808939 1.105401 4.255035 2.198390 5.233477 3.475232 5.238441 2.695247 6.506103 4.648294 6.500329 4.099271 7.560609 4.899355 7.560798 2.739446 3.883797 0.000000 2.446265 4.199313 2.742119 3.736129 3.027438 1.102818 5.044248 2.193563 6.297884 2.757007 6.517554 3.423927 7.526631 4.142359 7.873129 4.612972 8.727686 4.901767 8.882056 2.577601 3.903237 1.842817 0.000000 4.863187 2.533149 5.565981 3.760987 2.931928 5.424485 1.101762 6.864162 2.188337 7.866227 3.464151 7.453159 2.692497 9.201836 4.638013 8.852738 4.096610 9.643433 4.892882 2.927703 2.900472 4.891584 5.394632 0.000000 4.643606 2.461113 5.486619 2.800058 2.948395 4.495439 1.101684 5.916940 2.192093 6.997020 2.760327 6.445230 3.415603 8.310574 4.140825 7.852623 4.604210 8.687923 4.895249 2.519771 3.517221 3.792703 4.419628 1.828152 0.000000 3.488418 6.300530 3.106630 5.851204 4.988482 2.741222 7.469694 2.179449 8.729130 1.095963 8.947367 3.443068 9.900558 2.180481 10.264495 3.924303 11.106425 3.444830 11.273361 4.832273 5.603866 3.809514 2.566174 7.724759 6.947420 0.000000 6.087302 3.403428 7.340243 2.808255 4.818850 5.527144 2.727762 6.621323 2.179287 7.935330 1.095296 6.613736 3.442632 9.034853 2.180817 7.900889 3.925305 9.023022 3.445287 4.663990 5.553816 4.485835 5.799423 3.796125 2.579175 8.211080 0.000000 3.885157 4.673942 5.204822 3.424463 4.864964 2.728069 6.218021 2.179326 6.862052 3.443706 6.564955 1.096683 8.068672 3.923992 7.551356 2.181250 8.891563 3.445031 8.663741 5.089994 5.827331 2.444318 3.725154 6.962795 5.924664 4.345773 5.770759 0.000000 6.864623 3.977629 7.749316 5.159012 5.066617 7.524178 2.747145 8.866906 2.183790 9.994014 3.447361 9.200841 1.097210 11.256017 3.922695 10.560079 2.176471 11.515581 3.441387 5.301673 4.900157 6.832711 7.675235 2.454302 3.721983 9.975548 4.349570 8.518964 0.000000 5.484888 8.265185 5.303933 7.587255 7.217197 4.706996 9.655120 3.449415 10.789458 2.175305 10.838601 3.923004 11.983349 1.095691 12.056178 3.442116 13.096273 2.180065 13.132491 7.201469 7.844360 5.609362 4.854732 10.012329 9.167013 2.510121 10.030991 5.019674 12.135437 0.000000 8.376608 5.430329 9.725431 4.967992 7.110491 7.899521 4.697329 8.857870 3.447591 10.228025 2.173598 8.601561 3.920869 11.218328 1.095397 9.760182 3.441686 11.011110 2.179689 7.084113 7.714296 6.818369 8.266117 5.597815 4.854912 10.604698 2.509533 7.624286 5.018078 12.258141 0.000000 5.745675 7.103530 6.751434 5.920685 7.132805 4.700133 8.723185 3.450006 9.343594 3.924142 8.973128 2.176107 10.520470 3.442383 9.849281 1.095743 11.278835 2.180193 10.973827 7.377704 8.005911 4.788722 5.556449 9.437305 8.418983 5.020045 8.154835 2.511073 10.969438 4.348108 9.794109 0.000000 8.952125 5.803315 10.032525 6.584725 7.276205 9.400855 4.706474 10.636360 3.450054 11.890994 3.925665 10.714006 2.175985 13.068058 3.442310 12.009287 1.095512 13.125974 2.180462 7.515349 7.253394 8.542670 9.670455 4.788377 5.545185 12.017588 5.020813 9.864260 2.503720 14.026770 4.347942 12.231997 0.000000 6.368175 8.587992 6.793182 7.617146 8.071077 5.429447 10.170363 3.936891 11.046861 3.442568 10.851980 3.442216 12.247825 2.181539 11.884315 2.181125 13.172810 1.095851 13.007783 8.213222 8.828709 5.975828 5.979041 10.724543 9.767312 4.350418 10.010574 4.350695 12.560380 2.512077 11.918427 2.511976 14.122291 0.000000 9.580769 6.371016 10.865562 6.516781 8.092373 9.559829 5.427751 10.639063 3.935938 11.996637 3.442795 10.468557 3.440779 13.058524 2.181412 11.672530 2.180495 12.914369 1.095621 8.222643 8.394233 8.542995 9.916928 5.969761 5.971554 12.290485 4.350696 9.497467 4.345679 14.086752 2.512092 11.729010 2.511961 13.847992 0.000000 0.7218927 0.1161532 0.1034534 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 9627 LenP2D= 29227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.13D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 222 222 222 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1525.77972792546 -1525.14072040060 0.639007524865 -1525.97211458631 -0.831394185716 -1526.27935651262 -0.307241926303 -1526.40267046588 -0.123313953268 -1526.40452565234 -0.001855186458 -1526.40732803838 -0.002802386039 -1526.40766578322 -0.000337744836 -1526.40770410868 -0.000038325466 -1526.40770975511 -0.000005646425 -1526.40788631109 -0.000176555979 -1526.40788565124 0.000000659847 -1526.40788672921 -0.000001077968 -1526.40788685927 -0.000000130058 -1526.40788691528 -0.000000056014 -1526.40788691727 -0.000000001994 -1526.40788691742 -0.000000000148 -1526.40788691747 -0.000000000047 -1526.40788691749 -0.000000000021 -1526.40788692 19 1.522711062449e+03 -6.801320865006e+03 2.147861630580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61686388e+00 2.86019953e-01 -3.41453088e-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 16 16 8 8 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 -0.066035776 0.073268985 0.108917997 -0.064783310 -0.133544550 0.021180317 0.088878700 -0.116431883 -0.091562954 0.065339528 0.152815380 0.021134800 -0.009718257 -0.021879514 -0.040887500 -0.001080895 0.049460573 -0.012683128 -0.027714141 0.002879160 -0.032798963 -0.001240514 0.004308534 -0.002108693 -0.003599199 -0.002860858 -0.005896433 0.000790207 -0.007690942 -0.007594906 0.008009638 0.007881498 -0.000941509 -0.004854290 0.003076350 0.002234675 -0.000437433 -0.003612414 -0.000969019 0.008534541 -0.005447009 -0.001788779 -0.000354809 0.008958186 0.005418181 0.000692288 0.007872899 0.007762896 -0.008980577 -0.007308485 0.000979074 0.008628632 0.000951161 0.003842121 -0.007350236 0.003683507 0.005526785 0.001812300 0.008424145 -0.001765804 0.002353302 -0.001824924 0.006480226 0.004148514 -0.010613539 0.002310226 -0.001432865 -0.011270175 -0.002313241 0.000615901 -0.003111882 0.005159585 0.009404641 0.000874226 0.005295635 -0.000569100 -0.000524511 -0.001332880 0.001175138 0.000453102 -0.000884903 -0.004286109 0.002071603 0.000576435 0.000578752 -0.005516544 -0.003183668 0.003778255 -0.002570425 -0.001074909 0.000089695 0.003642641 0.001826204 0.000547811 0.003635259 0.003452158 -0.003808588 -0.002619098 0.000432334 0.005042935 0.001104193 0.002586484 -0.004174681 0.001465348 0.002671155 0.152815380 0.032438979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1526.49121110004 -1526.49122320465 -0.000012104607 -1526.49121263395 0.000010570696 -1526.49122406154 -0.000011427584 -1526.49122449251 -0.000000430969 -1526.49122449987 -0.000000007369 -1526.49122450438 -0.000000004507 -1526.49122450438 0.000000000006 -1526.49122450436 0.000000000018 -1526.49122450 9 1.520595646936e+03 -6.675709918741e+03 2.086730892501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.202914 -88.190610 -18.744441 -18.732032 -9.963131 -9.955210 -9.937217 -9.927496 -9.924467 -9.921550 -9.921186 -9.920626 -9.919208 -9.918377 -9.908492 -9.907618 -9.907146 -9.907047 -9.905687 -7.799207 -7.786864 -5.819732 -5.818058 -5.812004 -5.807610 -5.805569 -5.799627 -0.893357 -0.879059 -0.795679 -0.780667 -0.740629 -0.723718 -0.706873 -0.689125 -0.675051 -0.665395 -0.635056 -0.600826 -0.566360 -0.561750 -0.547230 -0.541134 -0.524971 -0.476043 -0.462517 -0.445250 -0.433847 -0.429995 -0.426060 -0.416024 -0.411694 -0.400667 -0.389834 -0.385273 -0.383062 -0.376082 -0.372763 -0.367517 -0.363565 -0.349545 -0.334242 -0.325471 -0.321253 -0.320213 -0.313107 -0.311784 -0.305243 -0.298355 -0.246051 -0.240562 -0.231836 -0.227141 -0.219571 -0.202706 -0.199438 -0.183822 -0.085037 -0.063739 -0.057674 -0.049905 -0.048309 -0.039279 -0.026110 -0.022129 0.001474 0.015600 0.063229 0.083846 0.087128 0.096895 0.101902 0.110133 0.121027 0.124659 0.128872 0.134336 0.140093 0.141877 0.144134 0.145874 0.153717 0.159930 0.166461 0.172875 0.186833 0.193567 0.207383 0.217645 0.222670 0.236299 0.240907 0.251922 0.259268 0.266126 0.267152 0.273927 0.281757 0.282660 0.292838 0.296777 0.307005 0.313049 0.322703 0.325737 0.334266 0.339342 0.341099 0.346762 0.349709 0.356370 0.358185 0.359198 0.366383 0.372308 0.378887 0.386822 0.388622 0.394216 0.398187 0.401892 0.406437 0.414038 0.426378 0.429733 0.439407 0.443041 0.456421 0.468850 0.470172 0.484131 0.489458 0.498437 0.513145 0.538961 0.551554 0.590144 0.592298 0.602325 0.602778 0.613012 0.618068 0.623971 0.629005 0.644052 0.652995 0.671909 0.686865 0.691193 0.709449 0.715506 0.722661 0.739340 0.744194 0.784089 0.791084 0.818319 0.840098 0.877163 0.880755 0.902097 0.909614 0.916474 0.919770 0.924543 0.940046 0.949486 0.967692 0.984641 1.004245 1.023535 1.035856 1.047739 1.061858 1.097298 1.109055 1.122608 1.148439 1.149511 1.160077 1.208714 1.225390 1.229505 1.287444 1.296709 1.304709 1.324681 1.406090 1.467309 1.481820 1.506547 5.058869 5.069497 5.091275 5.116719 5.164618 5.181031 7.319394 7.408328 22.292843 22.309103 22.501164 22.512615 22.525605 22.537375 22.551922 22.593122 22.617526 22.645631 22.657837 22.670880 22.677152 22.758837 22.773091 41.412592 41.433936 191.550407 191.647045 121.096716 121.096648 29.121403 29.121535 15.954289 15.955246 15.955732 15.954137 15.955174 15.955960 15.956253 15.955684 15.955776 15.955002 15.956253 15.955632 15.955279 15.956017 15.955048 18.399412 18.399488 17.463218 17.466469 17.474795 17.463332 17.466438 17.474824 2.547035 2.613537 1.504369 1.501406 1.869239 1.726032 1.625657 1.608986 1.608758 2.050775 1.643395 2.094830 2.189230 1.438548 1.432663 1.499045 1.505171 1.010205 1.010546 1.153491 1.253416 1.277031 1.357151 1.323512 1.364466 1.558924 1.254677 1.330063 1.393158 1.378579 1.383279 1.375553 1.754242 1.578242 1.330684 1.863403 1.465349 1.265964 1.392592 1.800847 1.538103 1.390054 1.359254 1.165324 1.392240 1.150958 2.069502 2.110521 2.212612 2.199443 1.944861 1.803848 1.960097 2.023045 1.950329 1.574036 2.073553 2.373059 1.919442 2.496300 1.250505 1.353604 1.345697 1.554659 1.293070 1.241357 1.178898 1.239965 1.162181 1.207313 1.186246 1.238705 1.439455 1.315548 1.323946 1.347969 1.323517 1.381544 1.340405 1.587610 0.892549 1.106796 0.950687 1.227856 1.355368 1.192961 1.358617 1.277324 1.296520 1.322694 1.410183 1.303663 1.371163 1.395750 1.453423 1.442711 1.415342 1.635696 1.439110 1.873132 1.743589 1.758436 1.745567 1.668493 1.856770 1.769355 1.721846 1.641131 1.630548 1.738085 1.844093 1.830364 1.883252 1.898060 1.696526 1.914831 1.902406 2.069787 2.306713 2.248847 2.280467 1.838578 2.073589 1.782128 1.986869 2.265873 2.112644 2.590762 2.504817 2.409255 2.190178 2.219210 2.132479 2.905746 2.115495 3.115807 2.443407 1.949494 2.047464 2.347899 2.685348 2.472833 2.589680 2.614288 2.702836 2.560033 2.542019 2.677117 2.607771 2.874642 2.667375 3.035632 3.009392 2.933135 2.970479 3.117783 3.107170 3.015734 3.063226 2.980401 3.010421 2.962609 3.008385 3.096165 3.069806 3.041038 2.704417 2.747026 2.686593 2.834339 2.619625 2.593599 2.556954 2.945935 2.678962 2.929196 2.891872 2.766088 2.696394 3.151074 4.273663 3.090419 3.105527 4.070924 13.859746 13.855091 13.863439 13.864805 13.836467 13.854158 29.692189 29.724397 57.408439 57.408471 57.406990 57.404004 57.408318 57.406239 57.406145 57.400978 57.401028 57.386567 57.394646 57.394860 57.387883 57.380461 57.380096 105.860207 105.857189 495.204642 495.304491 1.520595646936D+03 PT3442.700S Mon Mar 5 22:17:48 2018 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 S S O O 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 0.864321 0.890489 -0.690695 -0.709624 -0.927605 -0.867498 -0.835731 0.436017 0.450022 -0.336538 -0.336405 -0.431008 -0.437653 -0.227918 -0.225079 -0.217009 -0.215302 -0.243168 -0.239544 0.316397 0.323772 0.341959 0.290085 0.263165 0.302967 0.284444 0.285137 0.251780 0.237551 0.231953 0.235820 0.230771 0.233866 0.233100 0.237163 0.00000 -9.95521 -9.93722 -9.92750 -9.92447 -9.92155 -9.92119 -9.92063 -9.91921 -9.91838 -9.90849 -9.90762 -9.90715 -9.90705 -9.90569 -7.79921 -7.78686 -5.81973 -5.81806 -5.81200 -5.80761 -5.80557 -5.79963 -0.89336 -0.87906 -0.79568 -0.78067 -0.74063 -0.72372 -0.70687 -0.68912 -0.67505 -0.66540 -0.63506 -0.60083 -0.56636 -0.56175 -0.54723 -0.54113 -0.52497 -0.47604 -0.46252 -0.44525 -0.43385 -0.42999 -0.42606 -0.41602 -0.41169 -0.40067 -0.38983 -0.38527 -0.38306 -0.37608 -0.37276 -0.36752 -0.36356 -0.34955 -0.33424 -0.32547 -0.32125 -0.32021 -0.31311 -0.31178 -0.30524 -0.29835 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1.04774 1.06186 1.09730 1.10905 1.12261 1.14844 1.14951 1.16008 1.20871 1.22539 1.22950 1.28744 1.29671 1.30471 1.32468 1.40609 1.46731 1.48182 1.50655 5.05887 5.06950 5.09128 5.11672 5.16462 5.18103 7.31939 7.40833 22.29284 22.30910 22.50116 22.51262 22.52561 22.53738 22.55192 22.59312 22.61753 22.64563 22.65784 22.67088 22.67715 22.75884 22.77309 41.41259 41.43394 191.55041 191.64705 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.20291 -88.19061 -18.74444 -18.73203 -9.96313 -9.95521 -9.93722 -9.92750 -9.92447 -9.92155 -9.92119 -9.92063 -9.91921 -9.91838 -9.90849 -9.90762 -9.90715 -9.90705 -9.90569 -7.79921 -7.78686 -5.81973 -5.81806 -5.81200 -5.80761 -5.80557 -5.79963 -0.89336 -0.87906 -0.79568 -0.78067 -0.74063 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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 0.74122 1.22706 0.98135 1.00382 1.13872 0.80334 1.79137 1.79559 1.80206 0.21159 0.21081 0.20930 0.61102 0.66635 0.75366 0.37850 0.44444 0.55833 0.74122 1.22707 0.98109 1.00432 1.13583 0.79860 1.79411 1.79560 1.79947 0.21112 0.20986 0.21064 0.64619 0.67551 0.71252 0.44097 0.33610 0.60625 1.13288 0.85900 0.97443 1.03387 1.11427 1.12698 1.00427 0.48095 0.47991 0.40035 1.13284 0.85904 0.97080 1.03094 1.14343 0.85658 1.25733 0.49164 0.33161 0.55489 1.17449 0.81399 0.72013 0.87379 0.78375 0.93811 0.87349 0.14797 0.26765 0.21731 1.17439 0.81394 0.72048 0.88024 0.93795 0.75833 0.93261 0.17145 0.14500 0.30634 1.17441 0.81400 0.72361 0.84043 0.84859 0.93774 0.83324 0.14742 0.31036 0.17211 1.17438 0.81405 0.75383 0.38375 0.89698 0.81377 0.88078 -0.20522 0.12277 -0.12118 1.17438 0.81405 0.75356 0.38024 0.87257 0.90493 0.81576 -0.11790 -0.19975 0.11241 1.17441 0.81405 0.75484 0.55785 0.91097 0.79686 0.89676 0.00834 0.22086 0.22837 1.17441 0.81404 0.75638 0.55810 0.91571 0.90069 0.78685 0.16155 0.08365 0.18996 1.17441 0.81404 0.75446 0.55710 0.94000 0.79287 0.87067 0.16355 0.20055 0.12745 1.17441 0.81406 0.75403 0.54829 0.88911 0.91804 0.79719 0.07520 0.20651 0.22280 1.17442 0.81415 0.75662 0.51787 0.93460 0.79405 0.87461 0.11166 0.18129 0.06003 1.17442 0.81414 0.75711 0.52003 0.88608 0.92631 0.79082 -0.00270 0.15855 0.19559 1.17442 0.81416 0.75634 0.51843 0.91147 0.80065 0.89149 -0.04598 0.22152 0.17400 1.17442 0.81416 0.75663 0.51832 0.90626 0.90691 0.79057 0.13976 0.02589 0.18421 1.17443 0.81417 0.75684 0.53195 0.93222 0.79204 0.87365 0.10393 0.18206 0.07381 1.17443 0.81417 0.75751 0.53338 0.90489 0.90078 0.79138 0.11460 0.02316 0.21656 0.50117 0.19069 0.50128 0.19129 0.49384 0.16825 0.50604 0.19955 0.50882 0.23476 0.50586 0.19115 0.51319 0.22587 0.51160 0.21934 0.51403 0.23117 0.51597 0.25273 0.51568 0.25566 0.51519 0.25200 0.51579 0.25614 0.51551 0.25343 0.51578 0.25464 0.51530 0.25109 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 S S O O 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 0.671478 0.673499 -0.606926 -0.629092 -0.810694 -0.840729 -0.801925 0.486090 0.489760 -0.363322 -0.341369 -0.395111 -0.399642 -0.219286 -0.220355 -0.216491 -0.217127 -0.235100 -0.230870 0.308141 0.307432 0.337909 0.294413 0.256420 0.302998 0.260944 0.269062 0.254798 0.231302 0.228665 0.232814 0.228062 0.231065 0.229579 0.233608 0.00000 -1.69939129e+00 3.36500392e-01 1.73931353e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3194 0.8553 0.0442 4.4035 -108.4942 -131.8226 -128.0739 14.8743 6.2348 -0.8316 14.3027 -9.0257 -5.2770 14.8743 6.2348 -0.8316 -67.0350 128.0449 71.4539 -91.0136 61.8998 78.8029 -11.6537 53.3339 53.7105 -23.8453 -10034.9228 -1503.6450 -759.4707 304.5979 -104.4449 241.2752 -371.4095 140.4286 -338.1079 -2213.0533 -2059.1340 -409.2634 15.1584 118.7974 123.6174 0 -1526.4912245 7.789E-9 3.703E-5 10.6336978,-6.7103809,-3.9233169,11.0587144,4.6354471,-0.6182596 C01 [X(C15H16O2S2)] -1.6993913 0.3365004 0.0173931 @ 0.000109883 -0.000146454 -0.000066025 0.000039599 -0.000029968 0.000053104 -0.000073720 0.000109515 0.000118890 0.000008331 0.000020301 -0.000005125 -0.000066669 -0.000054443 -0.000134831 0.000010804 0.000134069 -0.000021384 -0.000062306 0.000016832 -0.000039161 -0.000051759 -0.000021025 0.000007298 0.000007748 -0.000023014 -0.000013457 0.000035312 -0.000004737 -0.000008727 -0.000015234 0.000053279 0.000034327 0.000021553 -0.000001026 0.000006130 0.000001810 -0.000010550 -0.000008974 -0.000010612 -0.000007565 -0.000007515 0.000017348 -0.000006876 -0.000015993 -0.000003749 -0.000009696 0.000015696 -0.000017622 0.000007033 0.000006438 0.000008881 0.000014615 0.000009722 -0.000012771 -0.000017852 0.000010314 0.000023223 0.000026223 0.000018152 0.000008888 0.000011475 0.000036705 0.000006699 -0.000022313 -0.000018703 -0.000010534 -0.000011840 -0.000001144 0.000005798 0.000008630 -0.000003019 0.000024335 -0.000005143 -0.000001938 -0.000005753 0.000002956 0.000000968 0.000012216 -0.000018558 -0.000002332 -0.000003665 -0.000002126 0.000007738 0.000003244 -0.000004286 -0.000004170 0.000003999 -0.000000854 0.000000076 -0.000004560 0.000000956 0.000008589 -0.000002121 0.000001215 0.000010614 -0.000006521 -0.000006386 -0.000003822 0.000002810 -0.000000662 0.000007529 -0.000004883 -0.000001726 0.000004033 276.2892999999998 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,5,8,9,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.1,17.1,18.3,19.3/rA:35S3S3O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s1;s2;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264841 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2892999999998 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,5,8,9,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.1,17.1,18.3,19.3/rA:35S3S3O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s1;s2;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29480.inp" -scrdir="/scratch/" chk=000264841-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 000264841 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 32 32 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000056 0.078950 0.029131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.721819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1541.8921635147 238 544 238 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 276.2892999999998 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,5,8,9,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.1,17.1,18.3,19.3/rA:35S3S3O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s1;s2;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.228383 0.000000 1.675440 4.559815 0.000000 3.508085 1.681180 4.988725 0.000000 1.945953 1.934693 2.796813 2.850751 0.000000 1.998485 3.744159 2.895454 3.117355 2.913348 0.000000 4.730059 2.014493 5.676161 2.882925 2.923993 4.965077 0.000000 2.864571 4.961886 3.592849 4.142039 4.268594 1.492630 6.361395 0.000000 5.971079 2.876286 7.070803 3.448425 4.285069 6.099078 1.491881 7.395297 0.000000 3.532616 6.150385 3.640001 5.492589 5.131239 2.533694 7.483604 1.422061 8.625966 0.000000 6.503306 3.491467 7.740890 3.376543 5.049644 6.242428 2.525469 7.401993 1.422581 8.713447 0.000000 3.755007 5.266334 4.801821 4.179205 5.061654 2.525603 6.806880 1.421563 7.614572 2.451818 7.422022 0.000000 6.917306 3.808269 7.955249 4.678033 5.176969 7.318695 2.532360 8.618038 1.421244 9.828296 2.452287 8.832269 0.000000 4.747178 7.341174 4.861191 6.578060 6.450519 3.827784 8.776798 2.458044 9.848772 1.411253 9.846257 2.827320 11.054074 0.000000 7.801758 4.714498 9.097843 4.563434 6.390896 7.540666 3.820849 8.615639 2.456695 9.965575 1.410837 8.488623 2.825486 11.035309 0.000000 4.916631 6.620390 5.783349 5.530996 6.396783 3.823214 8.208894 2.458649 8.978005 2.828401 8.725892 1.411733 10.180714 2.448996 9.724163 0.000000 8.152858 4.957302 9.283297 5.597529 6.494669 8.454649 3.827635 9.681903 2.458969 10.955085 2.830156 9.747418 1.411484 12.126689 2.448825 11.050009 0.000000 5.331474 7.546832 5.811189 6.597805 6.997064 4.333598 9.099024 2.841045 10.008616 2.449907 9.855255 2.449436 11.216340 1.415241 10.930505 1.415022 12.173527 0.000000 8.545861 5.335542 9.797205 5.552567 7.017531 8.554449 4.332130 9.683577 2.840326 11.019765 2.450539 9.596049 2.448162 12.120912 1.415027 10.844885 1.414919 12.045403 0.000000 2.505418 2.528585 2.992021 3.074376 1.101948 2.825249 2.878137 4.296944 4.328520 5.088098 5.009246 5.227305 5.349816 6.474173 6.408835 6.584921 6.679985 7.120602 7.133813 0.000000 2.475960 2.520998 2.908316 3.796038 1.100842 3.868063 3.267035 5.142814 4.610820 5.859008 5.603313 5.977763 5.240492 7.158744 6.890515 7.257807 6.602133 7.777135 7.324148 1.833866 0.000000 2.492101 3.068358 3.713044 2.108223 2.808939 1.105400 4.255035 2.198390 5.233477 3.475232 5.238441 2.695246 6.506103 4.648294 6.500329 4.099270 7.560609 4.899355 7.560798 2.739445 3.883798 0.000000 2.446265 4.199312 2.742119 3.736129 3.027438 1.102818 5.044248 2.193564 6.297884 2.757007 6.517554 3.423928 7.526630 4.142360 7.873129 4.612973 8.727686 4.901768 8.882056 2.577601 3.903237 1.842817 0.000000 4.863186 2.533149 5.565980 3.760987 2.931928 5.424485 1.101762 6.864162 2.188337 7.866227 3.464151 7.453159 2.692497 9.201836 4.638013 8.852737 4.096610 9.643433 4.892882 2.927704 2.900471 4.891584 5.394632 0.000000 4.643606 2.461113 5.486619 2.800058 2.948395 4.495439 1.101683 5.916941 2.192093 6.997021 2.760327 6.445230 3.415602 8.310574 4.140824 7.852623 4.604209 8.687923 4.895247 2.519771 3.517221 3.792703 4.419628 1.828152 0.000000 3.488419 6.300530 3.106630 5.851203 4.988482 2.741222 7.469694 2.179449 8.729130 1.095963 8.947368 3.443067 9.900559 2.180481 10.264495 3.924303 11.106426 3.444830 11.273361 4.832273 5.603867 3.809514 2.566174 7.724759 6.947421 0.000000 6.087302 3.403428 7.340242 2.808255 4.818850 5.527144 2.727762 6.621323 2.179288 7.935330 1.095297 6.613735 3.442633 9.034853 2.180818 7.900888 3.925305 9.023022 3.445287 4.663990 5.553816 4.485835 5.799423 3.796125 2.579174 8.211080 0.000000 3.885158 4.673941 5.204822 3.424463 4.864964 2.728068 6.218021 2.179326 6.862052 3.443706 6.564954 1.096684 8.068671 3.923992 7.551355 2.181250 8.891562 3.445032 8.663740 5.089994 5.827331 2.444317 3.725154 6.962795 5.924664 4.345773 5.770758 0.000000 6.864623 3.977630 7.749316 5.159013 5.066617 7.524178 2.747145 8.866906 2.183790 9.994014 3.447362 9.200841 1.097210 11.256018 3.922695 10.560080 2.176471 11.515582 3.441386 5.301674 4.900157 6.832712 7.675235 2.454302 3.721983 9.975549 4.349571 8.518964 0.000000 5.484889 8.265185 5.303934 7.587255 7.217197 4.706996 9.655120 3.449415 10.789459 2.175305 10.838602 3.923004 11.983349 1.095691 12.056178 3.442116 13.096273 2.180065 13.132490 7.201469 7.844361 5.609362 4.854733 10.012329 9.167014 2.510121 10.030991 5.019674 12.135438 0.000000 8.376607 5.430328 9.725431 4.967991 7.110490 7.899520 4.697329 8.857870 3.447590 10.228025 2.173597 8.601561 3.920869 11.218328 1.095397 9.760182 3.441686 11.011110 2.179689 7.084113 7.714295 6.818369 8.266116 5.597815 4.854911 10.604698 2.509533 7.624285 5.018078 12.258140 0.000000 5.745674 7.103530 6.751434 5.920684 7.132805 4.700132 8.723185 3.450005 9.343593 3.924141 8.973128 2.176107 10.520470 3.442383 9.849280 1.095743 11.278835 2.180192 10.973827 7.377703 8.005911 4.788721 5.556449 9.437304 8.418983 5.020044 8.154834 2.511073 10.969438 4.348108 9.794109 0.000000 8.952125 5.803315 10.032525 6.584725 7.276204 9.400855 4.706473 10.636360 3.450053 11.890993 3.925665 10.714005 2.175984 13.068057 3.442310 12.009287 1.095512 13.125974 2.180462 7.515349 7.253393 8.542670 9.670454 4.788376 5.545184 12.017588 5.020813 9.864259 2.503720 14.026770 4.347942 12.231997 0.000000 6.368176 8.587992 6.793182 7.617146 8.071078 5.429447 10.170364 3.936890 11.046862 3.442568 10.851980 3.442216 12.247825 2.181539 11.884315 2.181125 13.172810 1.095851 13.007783 8.213222 8.828709 5.975828 5.979041 10.724543 9.767313 4.350418 10.010574 4.350696 12.560381 2.512077 11.918428 2.511977 14.122291 0.000000 9.580769 6.371017 10.865562 6.516782 8.092373 9.559829 5.427750 10.639064 3.935938 11.996637 3.442795 10.468557 3.440780 13.058524 2.181413 11.672530 2.180496 12.914369 1.095622 8.222643 8.394233 8.542996 9.916928 5.969761 5.971554 12.290486 4.350696 9.497467 4.345679 14.086753 2.512091 11.729009 2.511961 13.847992 0.000000 C15H16O2S2 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 0 276.2892999999998 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,5,8,9,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.1,17.1,18.3,19.3/rA:35S3S3O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s1;s2;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7218927 0.1161532 0.1034534 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= 11935 NPrTT= 59098 LenC2= 9627 LenP2D= 29227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.13D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 222 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1525.76056946032 -1523.87816976508 1.882399695245 -1525.52998279994 -1.651813034864 -1525.39947102003 0.130511779907 -1526.43232375661 -1.032852736578 -1526.45594803583 -0.023624279217 -1526.48137504389 -0.025427008059 -1526.49069120165 -0.009316157762 -1526.49116846783 -0.000477266178 -1526.49122384476 -0.000055376927 -1526.49123169604 -0.000007851283 -1526.49122039492 0.000011301121 -1526.49121971372 0.000000681196 -1526.49122057340 -0.000000859684 -1526.49122082305 -0.000000249645 -1526.49122100768 -0.000000184626 -1526.49122101202 -0.000000004347 -1526.49122101307 -0.000000001043 -1526.49122101319 -0.000000000125 -1526.49122101327 -0.000000000079 -1526.49122101 20 1.520595602370e+03 -6.675709963192e+03 2.086730976294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295852. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 7.75D+02 1.27D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 4.48D+02 4.90D+00. 105 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.61D+00 2.07D-01. 105 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.50D-03 3.50D-03. 84 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.02D-07 3.96D-05. 12 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.60D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.08D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 519 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.905 3.675 222.116 10.623 7.866 117.471 598.235 19.193 539.185 31.007 20.686 222.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2377.300S Mon Mar 5 22:31:23 2018 -88.20292 -88.19059 -18.74445 -18.73203 -9.96313 -9.95521 -9.93721 -9.92748 -9.92447 -9.92155 -9.92119 -9.92063 -9.91921 -9.91838 -9.90849 -9.90762 -9.90715 -9.90705 -9.90569 -7.79921 -7.78685 -5.81974 -5.81806 -5.81201 -5.80760 -5.80556 -5.79961 -0.89336 -0.87905 -0.79568 -0.78067 -0.74063 -0.72371 -0.70687 -0.68913 -0.67505 -0.66539 -0.63505 -0.60082 -0.56636 -0.56175 -0.54723 -0.54113 -0.52497 -0.47604 -0.46252 -0.44525 -0.43385 -0.43000 -0.42606 -0.41602 -0.41169 -0.40067 -0.38984 -0.38527 -0.38306 -0.37608 -0.37276 -0.36752 -0.36356 -0.34954 -0.33425 -0.32547 -0.32125 -0.32022 -0.31311 -0.31178 -0.30524 -0.29835 -0.24605 -0.24057 -0.23184 -0.22714 -0.21957 -0.20270 -0.19944 -0.18382 -0.08505 -0.06374 -0.05766 -0.04989 -0.04829 -0.03928 -0.02613 -0.02213 0.00148 0.01560 0.06323 0.08385 0.08713 0.09690 0.10190 0.11013 0.12102 0.12466 0.12887 0.13434 0.14009 0.14188 0.14414 0.14587 0.15372 0.15993 0.16647 0.17288 0.18683 0.19358 0.20736 0.21768 0.22268 0.23631 0.24092 0.25192 0.25927 0.26612 0.26715 0.27392 0.28175 0.28267 0.29283 0.29677 0.30700 0.31305 0.32266 0.32574 0.33429 0.33936 0.34114 0.34679 0.34972 0.35637 0.35819 0.35920 0.36639 0.37230 0.37888 0.38684 0.38859 0.39421 0.39820 0.40184 0.40645 0.41406 0.42639 0.42969 0.43937 0.44302 0.45638 0.46887 0.47018 0.48414 0.48947 0.49840 0.51314 0.53894 0.55158 0.59013 0.59230 0.60233 0.60279 0.61301 0.61808 0.62396 0.62900 0.64401 0.65298 0.67191 0.68686 0.69122 0.70945 0.71552 0.72266 0.73935 0.74419 0.78410 0.79109 0.81831 0.84012 0.87718 0.88075 0.90210 0.90961 0.91647 0.91979 0.92455 0.94004 0.94949 0.96769 0.98466 1.00429 1.02347 1.03587 1.04776 1.06186 1.09730 1.10904 1.12262 1.14845 1.14952 1.16009 1.20872 1.22539 1.22950 1.28744 1.29673 1.30472 1.32468 1.40609 1.46731 1.48181 1.50655 5.05888 5.06949 5.09123 5.11673 5.16464 5.18103 7.31939 7.40834 22.29284 22.30910 22.50116 22.51262 22.52561 22.53737 22.55192 22.59312 22.61753 22.64563 22.65783 22.67088 22.67715 22.75884 22.77309 41.41259 41.43393 191.55041 191.64705 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 S S O O 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 0.671552 0.673463 -0.606965 -0.629059 -0.810752 -0.840621 -0.801968 0.486014 0.489856 -0.363231 -0.341382 -0.395135 -0.399722 -0.219292 -0.220379 -0.216493 -0.217104 -0.235094 -0.230846 0.308141 0.307450 0.337886 0.294369 0.256427 0.302993 0.260927 0.269050 0.254800 0.231337 0.228670 0.232820 0.228054 0.231056 0.229573 0.233603 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 S S O O C C C C C C C C C C C C C C C 0.671552 0.673463 -0.606965 -0.629059 -0.195161 -0.208366 -0.242548 0.486014 0.489856 -0.102304 -0.072332 -0.140335 -0.168385 0.009378 0.012441 0.011561 0.013952 -0.005521 0.002757 0.00000 -1.70976297e+00 -2.31545165e-01 1.57852803e-01 3.58904607e+02 3.67501637e+00 2.22115642e+02 1.06234729e+01 7.86581892e+00 1.17471439e+02 -9.1836 -0.0005 0.0010 0.0014 2.2799 3.2035 13.9937 15.3916 26.9633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8513 15.1566 26.7358 40.2899 51.4186 55.7334 74.9714 90.2458 122.3625 139.0857 175.9026 195.7250 210.1055 249.1656 261.5054 265.6519 327.7122 345.5966 361.7430 402.0806 402.4720 421.6583 431.6960 514.3176 529.4337 538.4329 554.1725 578.8946 609.2779 615.8250 615.9557 698.5000 702.7762 759.2970 772.3963 775.2591 790.3749 797.5063 809.7937 816.8189 849.5731 855.8237 887.2209 914.3652 927.4377 934.1242 977.2988 981.6233 988.6895 988.7337 998.7410 999.7605 1026.3868 1026.5595 1057.9946 1075.3265 1079.2958 1126.2803 1140.5939 1153.8879 1173.3980 1175.1189 1190.0057 1190.5688 1201.0147 1230.8925 1233.4279 1241.3800 1330.4114 1331.2677 1344.1511 1385.4217 1386.3517 1423.2608 1439.3802 1442.7795 1453.7571 1483.3133 1483.3977 1589.2848 1589.6172 1610.7874 1611.4260 2984.2743 3035.1708 3037.2783 3097.4623 3119.9444 3123.0888 3128.2023 3129.1880 3132.6264 3140.2709 3144.4108 3150.8480 3154.1099 3155.6006 3165.3647 3169.1858 5.6343 5.1743 4.5739 4.6386 7.0719 4.5243 5.9676 5.4999 7.2311 4.4006 10.0448 6.2552 6.7115 6.7688 5.2228 5.4444 3.7109 2.5666 2.1630 2.8087 2.8138 5.1812 4.6749 4.7178 5.1565 6.0854 4.8602 3.8363 5.8159 6.3128 6.2956 1.7030 1.6847 2.9974 1.9297 2.0638 3.0211 13.1269 4.2734 3.3007 1.2593 1.2483 1.6110 1.5494 1.4552 1.4643 1.4340 1.4482 5.3368 5.1594 1.3298 1.3389 2.1908 2.1979 1.0962 1.4374 1.5068 1.1162 1.1109 1.1326 1.0529 1.0532 1.1142 1.1231 1.1648 2.9334 3.0020 1.1582 1.2728 1.2620 1.0786 8.0076 8.6073 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