Gaussian 09 GINC-KIMIK2133 CBGUSER 000066126 EM64L-G09RevD.01 31-May-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 299.24106099999983 0 1 AuxInfo=1/0/N:17,18,13,14,19,15,16,11,12,7,8,10,9,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:40SS1P4OOOC3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1s7s8;s4;s7s10;s8s10;s7;s8;s5;s6;s15;s16;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14783.inp" -scrdir="/scratch/" chk=000066126.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 5 6 7 7 7 8 8 8 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 19 3 4 5 6 10 15 16 9 11 13 9 12 14 11 12 20 21 22 23 24 25 26 27 17 28 29 18 30 31 32 33 34 35 36 37 38 39 40 1.7955 1.8125 1.9503 1.6213 1.6285 1.6269 1.3688 1.4178 1.4174 1.395 1.3948 1.496 1.3949 1.3949 1.496 1.3909 1.3911 1.0871 1.0839 1.0951 1.0946 1.096 1.0959 1.0946 1.0952 1.5139 1.0942 1.0939 1.5139 1.0944 1.0936 1.0936 1.0951 1.095 1.0934 1.0951 1.095 1.0929 1.0931 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 2 4 4 5 3 3 3 9 9 11 9 9 12 1 1 7 4 4 11 7 7 10 8 8 10 7 7 7 22 22 23 8 8 8 25 25 26 5 5 5 17 17 28 6 6 6 18 18 30 15 15 15 32 32 33 16 16 16 35 35 36 1 1 1 38 38 39 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 15 16 11 13 13 12 14 14 7 8 8 11 12 12 10 20 20 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 101.3194 116.9523 115.8886 117.3064 101.0455 102.048 100.9374 126.4802 119.8488 119.7951 120.0055 122.304 117.6905 119.9951 122.3094 117.6956 119.9935 120.0129 119.9936 119.7174 119.7302 120.5524 119.7269 120.8875 119.3856 119.7266 119.0281 121.2435 110.866 110.8767 111.7449 109.763 106.6057 106.8158 111.8497 110.8474 110.8481 106.7973 106.5805 109.7485 109.0073 109.509 109.6036 109.9654 109.9212 108.8222 109.0127 109.2918 109.8012 110.3402 109.408 108.9756 110.9437 110.6049 110.6085 108.8427 108.8415 106.8865 110.9561 110.5931 110.6015 108.8561 108.8364 106.8843 110.5895 109.2 110.591 108.6221 109.1711 108.6183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 14 14 9 9 14 14 9 9 9 12 12 12 4 4 12 12 4 4 11 11 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 19 19 19 4 4 4 5 5 5 6 6 6 10 10 15 15 15 16 16 16 9 9 9 9 11 11 11 11 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 8 38 39 40 10 10 10 15 15 15 16 16 16 11 12 17 28 29 18 30 31 1 8 1 8 10 20 10 20 22 23 24 22 23 24 1 7 1 7 10 21 10 21 25 26 27 25 26 27 7 20 7 20 8 21 8 21 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -89.9941 90.0057 -60.5225 -179.9964 60.5334 -53.2448 -179.995 76.1577 -67.4566 59.9924 164.7262 -50.8186 -179.9994 76.0685 150.004 -30.0017 -179.9972 -59.6536 59.6559 -179.9997 -59.3268 60.1578 -179.981 0.0192 -0.0273 179.9729 -0.0215 -179.9675 -179.9774 0.0766 -58.7516 63.4344 -177.5226 121.2031 -116.6108 2.4321 179.9918 -0.0084 0.0076 -179.9926 0.0001 -179.5153 179.985 0.4696 177.4924 -63.4386 58.6965 -2.4921 116.5769 -121.288 -179.9926 -0.0458 0.0132 179.96 -179.9967 -0.4923 -0.0025 179.5019 179.9756 -59.1372 59.0874 59.9133 -179.1994 -60.9749 -59.8732 61.0141 179.2386 -179.979 -59.0744 59.1356 59.9933 -179.1021 -60.8921 -59.8936 61.011 179.221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 68355 LenC2= 12013 LenP2D= 35528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.64D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00231 0.00279 0.00581 0.00587 0.00738 0.00855 0.01001 0.01399 0.01604 0.01695 0.01753 0.01975 0.02159 0.02174 0.02191 0.02200 0.02229 0.02304 0.02360 0.02939 0.05432 0.05616 0.05634 0.05684 0.05713 0.05726 0.05842 0.05842 0.07198 0.07212 0.07240 0.07275 0.09840 0.10267 0.10911 0.11264 0.11699 0.12531 0.13473 0.13501 0.13824 0.15774 0.15864 0.15981 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16011 0.16016 0.16031 0.16037 0.16162 0.16353 0.16425 0.16679 0.19158 0.21157 0.21969 0.22046 0.23370 0.23451 0.24158 0.24575 0.24858 0.24995 0.25013 0.25061 0.25249 0.25344 0.26599 0.27193 0.30861 0.30975 0.32320 0.32822 0.33085 0.34141 0.34158 0.34220 0.34234 0.34236 0.34238 0.34239 0.34244 0.34291 0.34316 0.34327 0.34349 0.34387 0.34393 0.34417 0.34456 0.34484 0.34517 0.34972 0.35273 0.35821 0.36480 0.42757 0.42790 0.42982 0.44737 0.45939 0.46203 0.46646 0.47045 0.47415 0.48763 0.52558 RFO step: Lambda=-2.66312553D-08. 1 2 3 0.00175092 0.00000129 0.00000000 0.00000079 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 3.50505 3.58144 3.89733 3.29367 3.25250 3.25688 2.69119 2.82686 2.83029 2.69451 2.67574 2.86882 2.69412 2.67595 2.86894 2.65762 2.66066 2.06772 2.06910 2.08711 2.08860 2.08489 2.08470 2.08962 2.08644 2.88206 2.08951 2.09240 2.88221 2.08890 2.09263 2.08955 2.08459 2.08421 2.08954 2.08472 2.08424 2.08002 2.08164 2.08017 1.73550 2.07055 2.05132 2.05971 1.72856 1.74222 1.74827 2.14282 2.07261 2.06041 2.06994 2.13044 2.08280 2.07302 2.12955 2.08058 2.08102 2.08281 2.11888 2.03584 2.12309 2.12237 2.09285 2.10878 2.08153 2.08915 2.10328 2.09059 1.94009 1.94769 1.93466 1.85470 1.89487 1.88894 1.93350 1.94595 1.94176 1.88617 1.89758 1.85610 1.85199 1.88816 1.90062 1.95299 1.95834 1.90911 1.85270 1.88640 1.90061 1.95387 1.95689 1.91062 1.91388 1.93381 1.93232 1.89413 1.89314 1.89565 1.91401 1.93438 1.93201 1.89355 1.89320 1.89576 1.92191 1.85613 1.92156 1.91976 1.92338 1.92008 -1.59851 1.57577 -1.05604 -3.13541 1.06821 -0.83796 -3.07766 1.42421 -0.75943 1.49308 -3.01384 -0.88373 3.13028 1.36522 2.33400 -0.87240 2.94427 -1.24049 0.83288 2.94697 -1.23729 0.83688 -3.12739 -0.01919 0.01694 3.12515 0.01743 -3.13129 -3.12683 0.00764 -1.04818 1.01898 3.12580 2.09617 -2.11986 -0.01304 3.11569 0.00752 -0.01613 -3.12430 0.00593 -3.11601 3.13803 0.01609 3.09879 -1.08306 0.98582 -0.03299 2.06835 -2.14597 3.07245 -0.06213 -0.00437 -3.13895 -3.08117 0.04092 -0.00759 3.11450 3.11907 -1.07365 1.03076 1.06331 -3.12941 -1.02500 -1.09036 1.00010 3.10451 3.11528 -1.07771 1.02701 1.06072 -3.13227 -1.02755 -1.09452 0.99567 3.10040 0.00002 0.00001 -0.00001 0.00007 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00004 0.00006 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00045 0.00047 -0.00024 -0.00028 -0.00022 -0.00181 -0.00165 -0.00169 0.00087 0.00069 0.00072 -0.00103 -0.00105 -0.00094 0.00038 0.00045 0.00052 0.00052 0.00050 -0.00029 -0.00030 -0.00026 0.00000 -0.00002 -0.00007 -0.00009 0.00010 0.00005 0.00017 0.00012 -0.00016 -0.00019 -0.00016 -0.00023 -0.00026 -0.00023 -0.00010 -0.00008 -0.00003 0.00000 0.00010 -0.00002 0.00002 -0.00010 0.00061 0.00065 0.00061 0.00068 0.00073 0.00069 -0.00001 0.00004 -0.00009 -0.00004 -0.00009 0.00003 -0.00002 0.00010 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00022 -0.00022 -0.00021 -0.00016 -0.00016 -0.00015 -0.00025 -0.00024 -0.00024 3.50520 3.58142 3.89714 3.29398 3.25251 3.25685 2.69112 2.82680 2.83035 2.69447 2.67575 2.86883 2.69412 2.67595 2.86894 2.65765 2.66070 2.06772 2.06910 2.08712 2.08859 2.08487 2.08470 2.08962 2.08644 2.88207 2.08951 2.09239 2.88221 2.08888 2.09263 2.08955 2.08459 2.08421 2.08954 2.08472 2.08423 2.08002 2.08164 2.08018 1.73551 2.07050 2.05130 2.05980 1.72843 1.74226 1.74833 2.14293 2.07270 2.06047 2.06990 2.13047 2.08281 2.07300 2.12956 2.08058 2.08099 2.08279 2.11893 2.03577 2.12321 2.12233 2.09288 2.10877 2.08151 2.08916 2.10334 2.09053 1.94004 1.94772 1.93465 1.85469 1.89490 1.88895 1.93349 1.94594 1.94175 1.88622 1.89758 1.85607 1.85190 1.88821 1.90062 1.95300 1.95840 1.90906 1.85267 1.88636 1.90061 1.95390 1.95688 1.91067 1.91396 1.93377 1.93227 1.89411 1.89314 1.89567 1.91404 1.93436 1.93195 1.89355 1.89320 1.89580 1.92197 1.85611 1.92156 1.91978 1.92336 1.92005 -1.59806 1.57624 -1.05628 -3.13569 1.06799 -0.83977 -3.07931 1.42252 -0.75856 1.49378 -3.01312 -0.88476 3.12922 1.36427 2.33438 -0.87195 2.94480 -1.23997 0.83338 2.94668 -1.23759 0.83662 -3.12738 -0.01920 0.01687 3.12506 0.01753 -3.13123 -3.12665 0.00777 -1.04834 1.01879 3.12564 2.09593 -2.12012 -0.01327 3.11559 0.00744 -0.01616 -3.12431 0.00603 -3.11603 3.13806 0.01599 3.09940 -1.08240 0.98643 -0.03230 2.06908 -2.14528 3.07244 -0.06209 -0.00445 -3.13899 -3.08126 0.04095 -0.00761 3.11460 3.11911 -1.07360 1.03078 1.06332 -3.12939 -1.02501 -1.09035 1.00013 3.10451 3.11506 -1.07793 1.02680 1.06056 -3.13243 -1.02770 -1.09477 0.99543 3.10016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000007 0.006936 0.001751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.024869e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 5 6 7 7 7 8 8 8 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 19 3 4 5 6 10 15 16 9 11 13 9 12 14 11 12 20 21 22 23 24 25 26 27 17 28 29 18 30 31 32 33 34 35 36 37 38 39 40 1.8548 1.8952 2.0624 1.7429 1.7211 1.7235 1.4241 1.4959 1.4977 1.4259 1.4159 1.5181 1.4257 1.4161 1.5182 1.4064 1.408 1.0942 1.0949 1.1045 1.1052 1.1033 1.1032 1.1058 1.1041 1.5251 1.1057 1.1073 1.5252 1.1054 1.1074 1.1057 1.1031 1.1029 1.1057 1.1032 1.1029 1.1007 1.1016 1.1008 -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 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 9 2 2 2 4 4 5 3 3 3 9 9 11 9 9 12 1 1 7 4 4 11 7 7 10 8 8 10 7 7 7 22 22 23 8 8 8 25 25 26 5 5 5 17 17 28 6 6 6 18 18 30 15 15 15 32 32 33 16 16 16 35 35 36 1 1 1 38 38 39 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 15 16 11 13 13 12 14 14 7 8 8 11 12 12 10 20 20 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 99.4371 118.6337 117.5317 118.0128 99.0393 99.8217 100.1687 122.7747 118.7517 118.0528 118.5988 122.0652 119.3359 118.775 122.0144 119.2083 119.2338 119.3361 121.4027 116.6452 121.6443 121.603 119.9114 120.8245 119.2629 119.6994 120.5091 119.782 111.1592 111.5943 110.8478 106.2666 108.5681 108.2285 110.7815 111.4945 111.2545 108.0696 108.7233 106.3465 106.1109 108.1834 108.8973 111.8981 112.2044 109.3839 106.1519 108.0829 108.8969 111.9488 112.1218 109.4702 109.6575 110.7989 110.7138 108.5255 108.4688 108.6127 109.6646 110.8318 110.6958 108.4926 108.4724 108.6191 110.1172 106.3487 110.0971 109.9944 110.2014 110.0127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 14 14 9 9 14 14 9 9 9 12 12 12 4 4 12 12 4 4 11 11 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 9 19 19 19 4 4 4 5 5 5 6 6 6 10 10 15 15 15 16 16 16 9 9 9 9 11 11 11 11 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 8 38 39 40 10 10 10 15 15 15 16 16 16 11 12 17 28 29 18 30 31 1 8 1 8 10 20 10 20 22 23 24 22 23 24 1 7 1 7 10 21 10 21 25 26 27 25 26 27 7 20 7 20 8 21 8 21 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 -91.5879 90.2852 -60.5064 -179.6458 61.2038 -48.0115 -176.3371 81.601 -43.5123 85.5474 -172.6805 -50.6342 179.3518 78.2213 133.7282 -49.985 168.6945 -71.0749 47.7205 168.8488 -70.8913 47.9498 -179.1861 -1.0992 0.9708 179.0577 0.9987 -179.4095 -179.1539 0.438 -60.0565 58.3831 179.095 120.1016 -121.4589 -0.7469 178.5158 0.4308 -0.9244 -179.0094 0.3399 -178.5343 179.796 0.9219 177.5478 -62.0545 56.4831 -1.8901 118.5076 -122.9548 176.0384 -3.5598 -0.2501 -179.8484 -176.5381 2.3444 -0.435 178.4474 178.7097 -61.5154 59.0585 60.9232 -179.3018 -58.728 -62.4732 57.3017 177.8756 178.4923 -61.7485 58.8433 60.7748 -179.466 -58.8742 -62.7113 57.048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.24106099999983 AuxInfo=1/0/N:17,18,13,14,19,15,16,11,12,7,8,10,9,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:40SS1P4OOOC3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1s7s8;s4;s7s10;s8s10;s7;s8;s5;s6;s15;s16;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.240823 0.000000 7.032384 1.950324 0.000000 5.946395 3.049356 1.621260 0.000000 8.402784 3.037970 1.628494 2.508415 0.000000 7.208657 3.059721 1.626924 2.525172 2.510829 0.000000 2.770182 5.569414 5.039532 3.658360 6.144384 5.597951 0.000000 2.770418 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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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74099 1.22743 0.97692 1.00809 1.06925 0.84197 1.79222 1.81245 1.79304 0.21208 0.20861 0.21180 0.61912 0.88141 0.63157 0.38573 0.90051 0.43881 0.74109 1.22729 0.97795 1.00941 1.07307 0.91642 1.80448 1.80424 1.78731 0.21036 0.21050 0.21291 0.77023 0.76576 0.56060 0.85815 0.86272 0.36539 0.74223 1.22733 0.95382 1.02578 1.01765 0.40495 1.82924 1.82969 1.83398 0.16589 0.16578 0.16169 0.54762 0.55200 0.65333 0.40473 0.38858 0.29400 1.13210 0.85962 0.91732 0.92686 1.02735 1.25237 1.23987 0.24446 0.48249 0.44404 1.13223 0.85952 0.92563 0.93660 1.14831 1.04185 1.29292 0.40653 0.24870 0.46664 1.13222 0.85953 0.92471 0.94073 1.20701 1.06496 1.21207 0.42297 0.26781 0.43434 1.17438 0.81387 0.76227 0.33435 0.92320 0.91853 0.75620 -0.25527 -0.24168 0.18061 1.17438 0.81381 0.76155 0.34600 0.92668 0.91671 0.75286 -0.37751 -0.12759 0.17850 1.17427 0.81377 0.72993 0.67720 0.85140 0.93278 0.84993 0.10291 0.28522 0.26092 1.17438 0.81394 0.77828 0.23266 0.74980 0.97695 0.83797 -0.08161 -0.14711 0.18933 1.17428 0.81398 0.74732 0.55356 0.91984 0.93017 0.81075 0.20517 0.26109 0.25075 1.17426 0.81391 0.74855 0.55592 0.93914 0.92072 0.80922 0.15117 0.23320 0.25900 1.17415 0.81427 0.72477 0.71092 0.92568 0.89486 0.93343 0.21494 0.19056 0.23451 1.17415 0.81426 0.72484 0.70966 0.94268 0.87825 0.93339 0.24732 0.16185 0.23198 1.17433 0.81429 0.74816 0.57548 0.95478 0.69251 0.97407 0.10298 0.01574 0.15475 1.17433 0.81429 0.74880 0.57191 0.85617 0.81427 0.95062 0.11477 0.03041 0.12557 1.17419 0.81434 0.72801 0.66749 0.87930 0.92508 0.93082 0.13437 0.19924 0.21644 1.17419 0.81434 0.72800 0.66831 0.93561 0.89266 0.90721 0.21840 0.15215 0.17599 1.17420 0.81434 0.72339 0.80725 0.94974 0.95634 0.82794 0.24248 0.25584 0.12820 0.51616 0.22060 0.51630 0.19648 0.50951 0.23742 0.51282 0.25399 0.51638 0.25691 0.51648 0.25635 0.51273 0.25314 0.50958 0.23839 0.51931 0.24993 0.51905 0.25880 0.51991 0.24958 0.51832 0.25476 0.51147 0.27497 0.51220 0.25738 0.51195 0.25535 0.51135 0.27404 0.51224 0.26138 0.51185 0.25284 0.51160 0.22511 0.50944 0.22851 0.51171 0.22646 1.1149 -0.4392 -0.1187 1.2041 -127.4880 -119.9170 -144.9010 2.0128 9.7676 -0.5266 3.2807 10.8517 -14.1323 2.0128 9.7676 -0.5266 52.2877 -20.3800 77.9544 38.7515 -19.4257 -19.8561 -18.1592 -6.9654 23.2545 8.7520 -8180.2331 -2220.1707 -912.0042 45.3622 354.5181 50.2993 7.9944 144.2614 9.5435 -1616.6294 -1541.0674 -542.2754 -0.0040 28.7641 2.6653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.24106099999983 AuxInfo=1/0/N:17,18,13,14,19,15,16,11,12,7,8,10,9,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:40SS1P4OOOC3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1s7s8;s4;s7s10;s8s10;s7;s8;s5;s6;s15;s16;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.444322 0.000000 7.240767 2.062377 0.000000 6.075551 3.276634 1.742934 0.000000 8.656304 3.239958 1.721148 2.634917 0.000000 7.480922 3.250008 1.723466 2.651977 2.641985 0.000000 2.838412 5.578497 5.126635 3.716462 6.287080 5.808793 0.000000 2.839690 5.158996 4.680056 3.757748 6.180815 4.679613 2.486775 0.000000 1.854791 5.798200 5.421477 4.221850 6.803975 5.752485 1.425876 1.425666 0.000000 4.654605 3.751747 2.784471 1.424117 4.017151 3.407008 2.443090 2.441958 2.800037 0.000000 4.152846 4.595225 3.906953 2.408800 4.922837 4.771929 1.415940 2.846712 2.443532 1.406353 0.000000 4.154998 4.094143 3.312790 2.472729 4.790250 3.329195 2.850383 1.416052 2.445675 1.407960 2.456712 0.000000 3.155266 6.733316 6.396806 4.938559 7.397714 7.232690 1.518115 3.887803 2.576071 3.827410 2.532947 4.368243 0.000000 3.156569 6.001845 5.644368 5.003492 7.210758 5.271609 3.887481 1.518176 2.575312 3.826364 4.364673 2.531447 5.150844 0.000000 9.283440 3.620090 2.770744 3.420677 1.495911 4.067674 6.704519 7.059814 7.453260 4.738304 5.310105 5.750443 7.589679 8.230938 0.000000 8.672680 3.680391 2.764309 4.081980 3.341409 1.497727 7.187567 5.845679 7.021797 4.827218 6.193142 4.594064 8.628191 6.183239 4.692853 0.000000 10.694841 4.964834 4.038077 4.711990 2.414525 4.986400 8.090631 8.423686 8.854148 6.096214 6.678827 7.075725 8.937820 9.554840 1.525119 5.363894 0.000000 8.852502 4.994522 4.037163 5.016790 4.675762 2.416681 7.756094 6.040643 7.356443 5.526076 6.931955 4.967545 9.251963 6.048598 6.103807 1.525198 6.698856 0.000000 1.895215 7.240088 7.566169 6.699419 9.098065 7.990953 3.655527 3.642205 2.860915 5.325327 4.847338 4.844129 3.855578 3.828915 9.596324 9.031461 11.089497 9.340207 0.000000 5.026712 4.804533 4.096112 2.600345 4.782027 5.208277 2.188585 3.940559 3.445831 2.163212 1.094192 3.437393 2.747337 5.458283 4.887842 6.625624 6.198000 7.511136 5.651206 0.000000 5.025041 3.950975 3.054450 2.712012 4.550396 2.570357 3.944862 2.185937 3.445900 2.170861 3.441368 1.094921 5.462430 2.739562 5.710870 3.690639 6.940954 3.912315 5.649276 4.327516 0.000000 3.052101 7.673725 7.162634 5.604858 8.123927 7.837721 2.175987 4.245470 2.903012 4.473418 3.267180 4.877229 1.104452 5.360906 8.392781 9.262795 9.682092 9.759895 4.138340 3.516505 5.949136 0.000000 3.049067 6.977180 6.949284 5.652876 8.057424 7.838356 2.182029 4.254145 2.899407 4.492747 3.280364 4.896106 1.105238 5.370568 8.193976 9.161819 9.598543 9.803881 3.240147 3.529221 5.977992 1.767826 0.000000 4.255189 6.728016 6.350051 4.871761 7.136791 7.368626 2.171184 4.657944 3.483011 4.016653 2.612431 4.859237 1.103276 6.032544 7.137492 8.784321 8.423201 9.541641 4.847788 2.360537 5.927401 1.792501 1.789311 0.000000 4.255399 5.767868 5.331085 4.957143 6.881653 4.668876 4.656605 2.170330 3.481478 4.014497 4.854454 2.608905 6.031229 1.103178 8.031798 5.406955 9.281104 5.104450 4.841857 5.920462 2.349670 6.290822 6.317422 6.827599 0.000000 3.101783 6.195350 6.193470 5.687428 7.841782 5.949049 4.268528 2.181251 2.920952 4.475325 4.888520 3.261147 5.395338 1.105781 8.779992 6.748581 10.163108 6.665191 3.241916 5.965628 3.498673 5.671878 5.388610 6.329260 1.787874 0.000000 3.003911 7.028985 6.500868 5.688938 7.979458 6.039763 4.230888 2.176965 2.880597 4.488346 4.878077 3.283198 5.337227 1.104095 9.022980 6.986893 10.305051 6.713274 4.056329 5.955165 3.530822 5.318527 5.602989 6.282581 1.793874 1.768899 0.000000 8.777537 3.989405 3.078161 3.145014 2.119600 4.501364 6.071069 6.780384 6.979920 4.365629 4.677535 5.560025 6.807595 8.077019 1.105722 5.389495 2.192371 6.731677 9.158240 4.085839 5.720677 7.589518 7.449153 6.256799 8.016808 8.641432 8.807700 0.000000 9.379695 3.055591 2.905656 3.835165 2.129942 4.347930 6.882369 7.198453 7.589842 5.001935 5.553939 5.942577 7.755883 8.330084 1.107251 4.807946 2.197350 6.304610 9.472085 5.176701 5.904425 8.652271 8.226270 7.331085 8.138693 8.752361 9.209531 1.805911 0.000000 9.564643 4.092859 3.066081 4.460320 3.037003 2.119635 7.867900 6.750245 7.849736 5.442966 6.751346 5.428012 9.253299 7.196986 4.309931 1.105396 4.692569 2.192822 9.958491 7.033561 4.603957 9.900304 9.837605 9.296527 6.452910 7.796390 7.975590 5.138941 4.500026 0.000000 8.682251 3.120285 2.896330 4.403710 3.711031 2.131607 7.281699 5.922989 7.081264 5.027713 6.345500 4.754015 8.705507 6.215944 4.868194 1.107370 5.659931 2.196483 8.806055 6.797042 3.903562 9.425676 9.117891 8.883653 5.466375 6.611377 7.127573 5.602912 4.727914 1.806705 0.000000 11.294875 5.570718 4.899784 5.472444 3.389438 6.005873 8.606838 9.174417 9.482775 6.798333 7.210890 7.874298 9.311236 10.374146 2.164082 6.395302 1.105743 7.766939 11.617244 6.600976 7.834063 10.084300 9.930629 8.693174 10.169542 10.938668 11.134656 2.536175 2.551510 5.736434 6.603312 0.000000 11.257524 5.032998 4.243608 5.242893 2.674540 4.960446 8.769600 8.838480 9.408610 6.630989 7.371527 7.454735 9.721192 9.850565 2.176617 5.021351 1.103120 6.342674 11.593114 7.005324 7.170685 10.483779 10.349783 9.281980 9.466649 10.435759 10.640808 3.107579 2.534886 4.207622 5.272699 1.792943 0.000000 10.754216 5.636610 4.349173 4.752982 2.652458 5.075337 8.145303 8.490390 8.916784 6.157224 6.733139 7.141430 8.983680 9.623560 2.175390 5.557244 1.102918 6.742830 11.331193 6.244221 7.004578 9.626332 9.744082 8.463253 9.345640 10.329072 10.281575 2.536878 3.110436 4.860611 6.047155 1.792140 1.791630 0.000000 9.826637 5.622359 4.895757 6.034217 5.402839 3.391603 8.804911 7.036441 8.373897 6.578375 7.983281 6.006028 10.303202 6.938310 6.761682 2.164237 7.222780 1.105738 10.223590 8.547390 4.942103 10.832459 10.818623 10.593477 5.944961 7.473486 7.608673 7.498202 6.885267 2.535976 2.552080 8.272234 6.714472 7.316114 0.000000 8.096494 5.022636 4.248256 5.040645 5.224457 2.678954 7.301975 5.349279 6.727854 5.261441 6.651047 4.454454 8.818261 5.157492 6.643205 2.177151 7.420109 1.103187 8.548076 7.363019 3.361490 9.294199 9.305984 9.224219 4.155771 5.723425 5.819167 7.165477 6.784927 3.108149 2.532751 8.467907 7.156105 7.494296 1.792623 0.000000 9.004771 5.664439 4.349446 5.066880 4.760699 2.652302 7.856613 6.222247 7.501462 5.631922 7.011207 5.138067 9.329393 6.275704 6.237871 2.175242 6.709711 1.102931 9.701185 7.555657 4.125326 9.744331 9.982163 9.593711 5.359582 7.030651 6.801405 6.796847 6.620885 2.538185 3.109685 7.808773 6.415165 6.572488 1.792189 1.791767 0.000000 2.497668 6.698735 7.160402 6.515242 8.779336 7.480561 4.004288 3.381629 3.033077 5.192634 4.990926 4.521516 4.537382 3.325741 9.360857 8.391663 10.857947 8.655556 1.100701 5.877121 5.170701 4.938366 4.024644 5.487580 4.213524 2.526676 3.755026 9.044131 9.174631 9.362999 8.088364 11.436298 11.266287 11.151100 9.476470 7.819586 9.103097 0.000000 2.445519 8.301166 8.660635 7.784394 10.197681 9.039849 4.621315 4.606947 3.824933 6.398585 5.881415 5.876106 4.613720 4.583242 10.692905 10.052919 12.186473 10.292554 1.101559 6.655548 6.648880 4.727452 3.905723 5.612620 5.599802 3.910041 4.635363 10.240447 10.560478 11.002166 9.816012 12.703666 12.694191 12.422408 11.153861 9.454103 10.650464 1.803923 0.000000 2.497448 6.940151 7.386097 6.507347 8.842516 8.043078 3.405321 3.997096 3.039425 5.201814 4.534271 4.996566 3.365353 4.516355 9.176793 9.123955 10.681021 9.604727 1.100778 5.180092 5.886914 3.846845 2.551266 4.223204 5.489137 4.018902 4.869525 8.678576 9.002171 9.984120 8.861887 11.119232 11.235195 10.972827 10.501923 8.899677 9.988184 1.805562 1.804188 0.000000 0.4583025 0.1379989 0.1197127 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= 246 247 247 247 247 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 68355 LenC2= 11835 LenP2D= 34694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.62D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1869.26099753247 -1869.38709881171 -0.126101279239 -1869.76155192254 -0.374453110827 -1869.76316618709 -0.001614264550 -1869.79467732137 -0.031511134277 -1869.79564946475 -0.000972143384 -1869.79574301978 -0.000093555027 -1869.79577503323 -0.000032013455 -1869.79577744129 -0.000002408055 -1869.79601033646 -0.000232895167 -1869.79601123885 -0.000000902390 -1869.79601102498 0.000000213868 -1869.79601143819 -0.000000413209 -1869.79601144540 -0.000000007211 -1869.79601144667 -0.000000001270 -1869.79601144675 -0.000000000081 -1869.79601144674 0.000000000010 -1869.79601144677 -0.000000000031 -1869.79601145 18 1.864845762138e+03 -8.309770276047e+03 2.626163156453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 4160749568 MDV= 3619440891 LenX= 3619440891 LenY= 3619374914 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.38626962e-01 -1.72808159e-01 -4.66825127e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020555074 0.008928265 0.030688748 -0.007041574 0.005937953 -0.050811696 0.004288124 0.006471165 -0.024734834 -0.008003662 -0.037929102 0.032455400 0.032767157 0.008107340 0.024939670 -0.017634082 0.015486676 0.036443425 0.000098887 -0.017996648 0.005128412 0.006599080 0.016388743 -0.001553071 -0.001628122 0.000000811 -0.004491376 -0.016920561 0.007283072 -0.001952024 0.011407939 -0.007628541 0.001391972 0.000028435 0.005272306 -0.000930950 -0.002047913 -0.007715045 0.003049597 0.000687038 0.008271739 0.000733028 0.007601772 -0.034015375 -0.005315171 0.022517910 0.027090498 -0.005802910 0.005015316 0.005717346 0.003664500 -0.004901094 -0.001642792 0.007275931 -0.000410750 -0.003367768 -0.021820205 0.001532495 -0.004452883 0.000396140 0.005013106 0.003810614 0.000189041 -0.007708499 0.001376794 0.001094752 -0.008295034 -0.000525414 -0.002604788 0.004685682 -0.003659222 -0.000088099 0.005871207 0.001228195 -0.000942304 -0.007433497 0.002800512 -0.003145300 -0.007636016 0.002047192 0.000992184 -0.007183197 -0.004132762 0.002525037 -0.002111503 -0.001916017 -0.010090098 0.008130165 -0.002616444 -0.001528073 -0.000826074 0.001120646 -0.010442774 -0.000199883 -0.006541950 -0.001754855 0.004642383 0.001866626 -0.003963158 -0.000534652 -0.000588617 0.006247699 0.004592830 0.004279567 -0.002634226 -0.005303681 0.003497000 -0.001126889 0.002855852 -0.001526549 0.005289329 0.002694859 0.003409448 -0.005006119 -0.005622085 0.001406414 0.001762287 0.000966714 -0.005543794 -0.003528231 0.050811696 0.011791730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1869.83557911147 -1869.83560412365 -0.000025012177 -1869.83560290303 0.000001220611 -1869.83560440860 -0.000001505567 -1869.83560442125 -0.000000012649 -1869.83560443359 -0.000000012344 -1869.83560443445 -0.000000000851 -1869.83560443458 -0.000000000139 -1869.83560443460 -0.000000000013 -1869.83560443 9 1.862904421356e+03 -8.180760666465e+03 2.563242425544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 4160749568 MDV= 3619440891 LenX= 3619440891 LenY= 3619374914 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.075294 -88.065415 -76.516102 -18.808425 -18.801757 -18.800788 -9.971055 -9.963416 -9.962404 -9.928534 -9.924657 -9.924505 -9.917028 -9.905790 -9.904597 -9.898970 -9.897866 -9.890374 -9.889869 -7.676180 -7.666019 -6.484793 -5.699769 -5.695033 -5.692471 -5.684505 -5.678628 -5.678440 -4.701201 -4.700841 -4.700730 -0.987078 -0.948480 -0.936273 -0.790168 -0.724696 -0.714321 -0.710533 -0.692457 -0.676392 -0.665994 -0.628278 -0.621940 -0.597281 -0.575287 -0.566987 -0.543097 -0.525429 -0.507786 -0.474162 -0.469950 -0.441222 -0.432877 -0.429546 -0.424024 -0.406364 -0.386545 -0.381490 -0.379173 -0.377394 -0.375272 -0.369040 -0.364698 -0.361062 -0.358497 -0.351229 -0.348528 -0.344029 -0.337762 -0.333237 -0.330044 -0.324537 -0.315357 -0.305589 -0.301158 -0.292174 -0.280282 -0.270879 -0.262130 -0.259693 -0.221198 -0.220510 -0.215004 -0.206567 -0.189046 -0.082417 -0.046716 -0.038052 -0.018371 -0.014046 0.021121 0.025650 0.029930 0.073390 0.079336 0.084587 0.097752 0.099143 0.099231 0.101823 0.108347 0.110205 0.124822 0.127527 0.134127 0.145451 0.151987 0.157014 0.160675 0.160995 0.162254 0.164882 0.167088 0.171737 0.174089 0.182369 0.184725 0.185254 0.188960 0.189537 0.196689 0.200146 0.230450 0.235357 0.235985 0.247515 0.250782 0.259994 0.263079 0.265914 0.270993 0.272621 0.275593 0.279609 0.284730 0.290865 0.291818 0.296755 0.307084 0.322905 0.324007 0.327475 0.331209 0.335159 0.346688 0.366208 0.374033 0.379346 0.386849 0.398230 0.404715 0.407067 0.425109 0.431283 0.435360 0.450726 0.457580 0.458138 0.466980 0.478396 0.490924 0.510224 0.531002 0.534719 0.562274 0.567773 0.577850 0.592409 0.599991 0.608729 0.641289 0.647064 0.650045 0.654060 0.660400 0.679110 0.695467 0.708796 0.755211 0.774070 0.791695 0.812487 0.831618 0.851296 0.857108 0.864116 0.874967 0.887561 0.897911 0.908865 0.919522 0.927817 0.952758 0.961081 0.967749 0.979260 0.997438 1.024983 1.042326 1.050681 1.063551 1.064137 1.067199 1.068288 1.071873 1.088976 1.097913 1.100269 1.105789 1.122585 1.140661 1.145464 1.166805 1.178945 1.196948 1.228350 1.245030 1.254654 1.293260 1.303365 1.324247 1.428267 1.532623 1.616081 1.773294 4.576746 4.718404 4.738650 5.132592 5.142714 5.161608 5.200133 5.213548 5.223520 6.258657 7.285968 7.500662 22.290372 22.472910 22.480075 22.534733 22.549931 22.590998 22.610095 22.611954 22.639474 22.641645 22.693050 22.700378 22.812569 41.429414 41.478256 41.557424 166.626205 191.475533 191.753869 121.096175 121.096308 106.133154 29.116273 29.117563 29.117576 15.956809 15.960403 15.960368 15.954795 15.955767 15.955861 15.957071 15.953391 15.952980 15.956651 15.956657 15.955775 15.955742 18.393000 18.392897 15.610322 17.453120 17.460353 17.448296 17.473694 17.469708 17.469868 14.676304 14.676824 14.675936 2.499969 2.648765 2.658658 1.547907 1.799298 1.520830 1.759687 1.563178 1.803565 2.041039 1.451326 1.508357 1.863446 1.774169 1.532006 1.933301 1.503986 1.831147 1.633853 1.661416 1.277291 1.288325 1.103482 1.395031 1.878692 0.986251 1.467209 1.018425 1.282382 1.437827 1.297442 1.268728 1.008898 1.326711 1.244297 1.227531 1.346233 1.319512 1.228467 1.238881 1.558290 1.470426 1.854650 1.728932 2.047083 1.949028 1.852077 2.057844 2.114325 1.668131 1.475228 1.636816 1.648105 1.904120 3.159225 1.830475 1.555149 2.390025 2.484594 1.978580 2.493414 2.230922 1.979425 1.410139 1.589160 1.355036 1.317167 1.417488 1.093871 1.344262 1.294382 1.370323 1.537666 0.943774 1.093337 1.128089 1.218125 1.165406 1.191964 1.166377 1.084762 1.052718 1.205331 1.493278 1.251015 1.183035 1.162636 1.280113 1.209648 1.322039 1.284075 1.433016 1.483408 1.120877 1.318304 1.381258 1.379306 1.320972 1.352630 1.381120 1.292907 1.287733 1.277272 1.300007 1.383800 1.602736 1.212961 1.422155 1.980527 1.894300 1.907696 2.119709 1.837870 1.631103 1.956894 1.742407 1.852082 1.927990 1.677322 2.232845 2.261059 2.260025 2.310794 2.491816 1.818277 2.418422 2.432072 1.997123 2.095964 2.688469 2.265197 2.192490 2.222974 2.240418 2.219889 2.768281 2.673542 2.818277 2.814240 2.434033 2.708034 2.497682 2.888330 2.638046 2.358701 2.542001 2.455233 2.472459 2.552317 2.720490 2.547259 2.815386 2.767520 2.687835 2.937094 2.855870 2.870142 3.041424 2.934538 2.917012 2.892838 2.979251 2.948553 2.819806 2.867018 3.026944 2.952770 2.759816 2.640771 2.638879 2.567642 2.597546 2.548489 2.552266 2.830855 2.737340 2.730147 2.785182 2.796188 2.592718 2.886599 3.055886 2.868243 2.901303 3.042204 2.826589 2.715077 2.878417 2.732494 2.720679 3.062037 4.813009 5.123961 5.379546 11.794524 11.467387 11.467781 13.839735 13.839339 13.883379 13.782029 13.886369 13.831736 25.424329 29.526083 29.774664 57.409220 57.405001 57.404784 57.407188 57.394259 57.416198 57.381885 57.381912 57.393578 57.389561 57.399207 57.392799 57.386674 105.851673 105.847062 105.842915 431.482556 494.975568 495.294201 1.862904421356D+03 PT5101.600S 2017-05-31T01:21:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.248023 -0.157862 0.801716 -0.526476 -0.458932 -0.466362 0.633548 0.634620 -0.678338 0.475399 -0.666922 -0.605096 -0.818068 -0.818375 -0.207088 -0.201122 -0.669283 -0.666877 -0.879722 0.263235 0.287220 0.253073 0.233191 0.226703 0.227170 0.234126 0.252029 0.230757 0.222151 0.230509 0.226919 0.213562 0.230420 0.232696 0.214611 0.226380 0.235303 0.263286 0.262057 0.261822 0.00000 -18.80079 -9.97106 -9.96342 -9.96240 -9.92853 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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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74104 1.22735 0.97789 1.00767 1.07335 0.86460 1.79172 1.81261 1.79093 0.21239 0.20883 0.21246 0.60813 0.88003 0.59890 0.43021 0.92612 0.44600 0.74114 1.22722 0.97891 1.00904 1.08234 0.91872 1.80443 1.80484 1.78372 0.21100 0.21095 0.21403 0.76045 0.76548 0.50111 0.90701 0.92260 0.38918 0.74235 1.22715 0.95612 1.02453 1.03467 0.46361 1.82744 1.82768 1.83087 0.16645 0.16635 0.16292 0.51841 0.52187 0.60048 0.38692 0.35869 0.31171 1.13240 0.85932 0.94083 0.94800 0.98514 1.24917 1.17741 0.26209 0.49458 0.45755 1.13248 0.85931 0.94398 0.95902 1.12147 1.04611 1.21816 0.42287 0.30840 0.45776 1.13249 0.85930 0.94373 0.96251 1.17438 1.01944 1.19086 0.42597 0.31723 0.45228 1.17445 0.81393 0.76069 0.37792 0.91014 0.90619 0.74708 -0.23204 -0.23204 0.19530 1.17444 0.81390 0.76014 0.38507 0.91004 0.90673 0.74598 -0.35060 -0.13800 0.19636 1.17440 0.81381 0.72991 0.70421 0.82073 0.91805 0.83060 0.11905 0.23983 0.26097 1.17447 0.81397 0.77561 0.30674 0.73632 0.96266 0.82451 -0.07396 -0.11946 0.19694 1.17434 0.81401 0.74913 0.56774 0.91024 0.92970 0.79302 0.17074 0.24635 0.25207 1.17432 0.81397 0.74812 0.57045 0.92654 0.91712 0.79462 0.13800 0.21588 0.25547 1.17419 0.81429 0.72368 0.72255 0.91702 0.88528 0.92914 0.21418 0.19076 0.23570 1.17419 0.81429 0.72353 0.72304 0.93699 0.86628 0.92843 0.24662 0.16228 0.23332 1.17447 0.81425 0.75103 0.60495 0.92239 0.70593 0.93703 0.09744 0.05235 0.15462 1.17447 0.81425 0.75102 0.60527 0.82484 0.80670 0.93354 0.11627 0.03997 0.14356 1.17423 0.81437 0.72770 0.67473 0.86753 0.92275 0.92777 0.12528 0.20485 0.21385 1.17423 0.81437 0.72769 0.67596 0.92854 0.86833 0.92116 0.21435 0.12567 0.20278 1.17430 0.81436 0.72337 0.81121 0.94423 0.95094 0.78526 0.23575 0.25506 0.14205 0.51213 0.22850 0.50982 0.21188 0.50581 0.24294 0.50807 0.25853 0.51270 0.26479 0.51276 0.26373 0.50810 0.25931 0.50580 0.24257 0.51439 0.25794 0.51091 0.25865 0.51419 0.25482 0.51123 0.26047 0.50641 0.28216 0.50853 0.26161 0.50809 0.25432 0.50636 0.28143 0.50862 0.26371 0.50791 0.25344 0.50820 0.23012 0.50692 0.23867 0.50820 0.23072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.189749 -0.232183 0.871807 -0.506504 -0.469561 -0.478188 0.578387 0.595928 -0.611559 0.402186 -0.607339 -0.554496 -0.806801 -0.808965 -0.214457 -0.209890 -0.653063 -0.653074 -0.836518 0.259372 0.278303 0.251252 0.233402 0.222515 0.223505 0.232586 0.251629 0.227664 0.230432 0.230996 0.228302 0.211426 0.229865 0.237591 0.212216 0.227677 0.238646 0.261674 0.254405 0.261082 0.00000 6.58086362e-01 1.85394203e-02 -3.78195906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6727 0.0471 -0.9613 1.9298 -122.3661 -118.4508 -145.8504 1.0690 7.3356 -0.6380 6.5230 10.4383 -16.9613 1.0690 7.3356 -0.6380 95.1234 -0.7570 53.7152 47.2126 -11.0883 -35.6220 -16.4156 4.2053 16.0452 6.3951 -8697.0942 -2330.3392 -899.0229 84.3716 332.9189 128.6460 -16.4705 138.5075 -15.0292 -1690.1268 -1640.2897 -565.5759 -18.7867 25.6807 37.5254 0 -1869.8356044 5.404E-9 1.354E-5 4.8497094,7.7606057,-12.6103151,0.7947916,5.4538669,-0.4743427 C01[X(C13H21O3P1S2)] 0.6580864 0.0185394 -0.3781959 @ -0.000025270 0.000003589 0.000002680 0.000006116 -0.000008486 0.000006959 0.000040483 0.000042340 -0.000028589 -0.000063418 -0.000048700 0.000020863 0.000016206 -0.000026864 -0.000010908 -0.000004225 0.000009547 -0.000019665 -0.000023785 0.000009209 -0.000004515 -0.000004916 0.000006121 -0.000007119 0.000045127 -0.000020994 -0.000002123 0.000031566 0.000006782 0.000021384 0.000002552 0.000001778 -0.000004256 -0.000017788 0.000013782 0.000007415 0.000003167 -0.000005930 -0.000003458 0.000002596 0.000002241 -0.000001762 -0.000013273 0.000034073 0.000017542 0.000001056 -0.000014189 0.000011981 0.000002965 -0.000004854 0.000011844 -0.000002103 0.000007053 0.000004709 0.000001333 0.000003336 -0.000018959 -0.000000770 0.000000174 -0.000001855 0.000004548 -0.000005434 -0.000002813 -0.000000742 0.000002626 -0.000003317 -0.000000210 -0.000001066 -0.000001342 -0.000001370 0.000003670 -0.000003867 -0.000000961 -0.000001976 -0.000002950 -0.000001028 -0.000002277 -0.000002597 -0.000000804 0.000000029 -0.000005178 0.000000454 -0.000002674 -0.000003419 0.000002315 -0.000001802 0.000005960 -0.000001886 0.000002165 0.000003756 0.000000004 0.000001523 0.000003874 0.000003401 0.000002045 0.000006850 -0.000001810 0.000000883 0.000005265 -0.000003882 0.000001135 0.000004082 -0.000001470 0.000000491 0.000003807 0.000000735 -0.000000406 -0.000001313 -0.000000982 -0.000002316 0.000000410 0.000001552 -0.000002694 -0.000003228 0.000003040 -0.000002928 -0.000003439 0.000001477 -0.000001002 -0.000002704 299.24106099999983 AuxInfo=1/0/N:17,18,13,14,19,15,16,11,12,7,8,10,9,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:40SS1P4OOOC3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1s7s8;s4;s7s10;s8s10;s7;s8;s5;s6;s15;s16;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000066126 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H21O3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.24106099999983 0 1 AuxInfo=1/0/N:17,18,13,14,19,15,16,11,12,7,8,10,9,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:40SS1P4OOOC3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1s7s8;s4;s7s10;s8s10;s7;s8;s5;s6;s15;s16;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23430.inp" -scrdir="/scratch/" chk=000066126-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000047 0.067377 0.027165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.429210e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1884.7782476283 256 576 256 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.24106099999983 AuxInfo=1/0/N:17,18,13,14,19,15,16,11,12,7,8,10,9,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:40SS1P4OOOC3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1s7s8;s4;s7s10;s8s10;s7;s8;s5;s6;s15;s16;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.444322 0.000000 7.240767 2.062377 0.000000 6.075551 3.276634 1.742934 0.000000 8.656303 3.239958 1.721148 2.634917 0.000000 7.480922 3.250007 1.723466 2.651977 2.641985 0.000000 2.838413 5.578496 5.126634 3.716462 6.287079 5.808793 0.000000 2.839690 5.158996 4.680056 3.757749 6.180815 4.679614 2.486776 0.000000 1.854791 5.798200 5.421477 4.221850 6.803975 5.752485 1.425876 1.425666 0.000000 4.654605 3.751746 2.784470 1.424117 4.017150 3.407008 2.443090 2.441958 2.800037 0.000000 4.152846 4.595226 3.906953 2.408800 4.922837 4.771929 1.415940 2.846712 2.443532 1.406353 0.000000 4.154998 4.094143 3.312790 2.472729 4.790250 3.329195 2.850383 1.416052 2.445675 1.407960 2.456712 0.000000 3.155266 6.733316 6.396806 4.938560 7.397713 7.232690 1.518116 3.887803 2.576071 3.827411 2.532947 4.368243 0.000000 3.156568 6.001845 5.644368 5.003492 7.210758 5.271609 3.887481 1.518176 2.575312 3.826364 4.364673 2.531447 5.150844 0.000000 9.283439 3.620089 2.770744 3.420677 1.495911 4.067673 6.704518 7.059814 7.453260 4.738304 5.310105 5.750443 7.589679 8.230937 0.000000 8.672679 3.680390 2.764309 4.081980 3.341409 1.497727 7.187567 5.845679 7.021797 4.827217 6.193142 4.594064 8.628191 6.183239 4.692852 0.000000 10.694841 4.964835 4.038077 4.711990 2.414525 4.986400 8.090631 8.423687 8.854148 6.096214 6.678827 7.075726 8.937820 9.554840 1.525120 5.363894 0.000000 8.852502 4.994521 4.037163 5.016791 4.675762 2.416681 7.756094 6.040643 7.356444 5.526076 6.931955 4.967546 9.251963 6.048598 6.103806 1.525198 6.698856 0.000000 1.895215 7.240087 7.566169 6.699419 9.098064 7.990952 3.655527 3.642205 2.860915 5.325327 4.847338 4.844128 3.855578 3.828915 9.596323 9.031460 11.089497 9.340207 0.000000 5.026712 4.804534 4.096113 2.600345 4.782027 5.208278 2.188585 3.940559 3.445831 2.163213 1.094192 3.437394 2.747337 5.458283 4.887843 6.625624 6.198001 7.511136 5.651206 0.000000 5.025041 3.950975 3.054449 2.712012 4.550396 2.570357 3.944862 2.185937 3.445900 2.170860 3.441368 1.094921 5.462431 2.739562 5.710869 3.690639 6.940954 3.912315 5.649276 4.327517 0.000000 3.052101 7.673725 7.162634 5.604858 8.123927 7.837721 2.175988 4.245470 2.903011 4.473418 3.267180 4.877229 1.104453 5.360906 8.392781 9.262795 9.682093 9.759895 4.138340 3.516505 5.949136 0.000000 3.049067 6.977179 6.949283 5.652875 8.057423 7.838355 2.182029 4.254145 2.899407 4.492747 3.280364 4.896105 1.105237 5.370568 8.193975 9.161818 9.598543 9.803881 3.240147 3.529220 5.977992 1.767826 0.000000 4.255190 6.728016 6.350051 4.871761 7.136791 7.368626 2.171185 4.657945 3.483011 4.016654 2.612431 4.859237 1.103276 6.032545 7.137492 8.784321 8.423202 9.541641 4.847789 2.360537 5.927401 1.792501 1.789311 0.000000 4.255398 5.767868 5.331085 4.957143 6.881653 4.668876 4.656605 2.170329 3.481478 4.014496 4.854454 2.608905 6.031229 1.103178 8.031797 5.406956 9.281105 5.104451 4.841857 5.920462 2.349670 6.290821 6.317422 6.827599 0.000000 3.101783 6.195349 6.193470 5.687428 7.841782 5.949049 4.268528 2.181251 2.920952 4.475325 4.888520 3.261146 5.395339 1.105781 8.779992 6.748581 10.163108 6.665191 3.241916 5.965628 3.498674 5.671878 5.388611 6.329261 1.787874 0.000000 3.003910 7.028985 6.500868 5.688938 7.979458 6.039763 4.230888 2.176964 2.880597 4.488345 4.878076 3.283198 5.337227 1.104095 9.022980 6.986894 10.305051 6.713275 4.056329 5.955164 3.530822 5.318526 5.602988 6.282581 1.793874 1.768899 0.000000 8.777537 3.989406 3.078161 3.145014 2.119600 4.501364 6.071069 6.780385 6.979920 4.365630 4.677535 5.560025 6.807596 8.077020 1.105722 5.389495 2.192372 6.731677 9.158240 4.085840 5.720677 7.589519 7.449153 6.256799 8.016808 8.641433 8.807700 0.000000 9.379695 3.055591 2.905656 3.835165 2.129941 4.347929 6.882369 7.198453 7.589842 5.001935 5.553939 5.942577 7.755883 8.330085 1.107251 4.807946 2.197350 6.304610 9.472085 5.176701 5.904424 8.652272 8.226270 7.331085 8.138693 8.752361 9.209531 1.805911 0.000000 9.564643 4.092858 3.066081 4.460320 3.037003 2.119635 7.867900 6.750246 7.849736 5.442966 6.751347 5.428012 9.253299 7.196987 4.309931 1.105396 4.692569 2.192822 9.958491 7.033561 4.603957 9.900304 9.837605 9.296527 6.452911 7.796390 7.975590 5.138941 4.500025 0.000000 8.682251 3.120284 2.896330 4.403709 3.711031 2.131606 7.281699 5.922989 7.081264 5.027712 6.345500 4.754015 8.705507 6.215943 4.868193 1.107370 5.659931 2.196484 8.806054 6.797042 3.903562 9.425675 9.117890 8.883653 5.466375 6.611377 7.127573 5.602912 4.727914 1.806705 0.000000 11.294875 5.570718 4.899784 5.472443 3.389438 6.005873 8.606837 9.174417 9.482775 6.798333 7.210890 7.874298 9.311236 10.374146 2.164083 6.395302 1.105743 7.766939 11.617244 6.600976 7.834063 10.084300 9.930629 8.693174 10.169542 10.938668 11.134656 2.536174 2.551510 5.736434 6.603312 0.000000 11.257524 5.032998 4.243608 5.242893 2.674540 4.960446 8.769600 8.838480 9.408610 6.630989 7.371527 7.454735 9.721193 9.850565 2.176617 5.021350 1.103120 6.342674 11.593114 7.005324 7.170685 10.483780 10.349782 9.281980 9.466649 10.435759 10.640808 3.107579 2.534886 4.207622 5.272699 1.792943 0.000000 10.754215 5.636609 4.349173 4.752982 2.652457 5.075336 8.145303 8.490391 8.916784 6.157224 6.733139 7.141430 8.983680 9.623560 2.175390 5.557244 1.102917 6.742829 11.331193 6.244221 7.004577 9.626333 9.744082 8.463253 9.345640 10.329072 10.281574 2.536877 3.110435 4.860611 6.047155 1.792140 1.791629 0.000000 9.826636 5.622360 4.895758 6.034217 5.402840 3.391603 8.804911 7.036442 8.373898 6.578375 7.983282 6.006028 10.303203 6.938310 6.761682 2.164238 7.222780 1.105738 10.223590 8.547391 4.942103 10.832459 10.818623 10.593477 5.944961 7.473485 7.608673 7.498203 6.885267 2.535977 2.552081 8.272235 6.714472 7.316114 0.000000 8.096494 5.022635 4.248256 5.040645 5.224457 2.678954 7.301975 5.349279 6.727854 5.261440 6.651047 4.454454 8.818262 5.157492 6.643204 2.177151 7.420109 1.103188 8.548076 7.363020 3.361490 9.294199 9.305984 9.224219 4.155771 5.723424 5.819167 7.165477 6.784927 3.108149 2.532751 8.467907 7.156105 7.494295 1.792623 0.000000 9.004771 5.664439 4.349446 5.066880 4.760699 2.652303 7.856613 6.222247 7.501462 5.631922 7.011207 5.138067 9.329394 6.275704 6.237871 2.175243 6.709711 1.102931 9.701185 7.555657 4.125326 9.744331 9.982163 9.593712 5.359582 7.030651 6.801405 6.796847 6.620885 2.538186 3.109686 7.808773 6.415165 6.572488 1.792189 1.791767 0.000000 2.497667 6.698735 7.160403 6.515242 8.779336 7.480561 4.004288 3.381629 3.033077 5.192634 4.990926 4.521516 4.537382 3.325741 9.360857 8.391663 10.857948 8.655556 1.100700 5.877121 5.170701 4.938366 4.024644 5.487580 4.213524 2.526676 3.755026 9.044131 9.174631 9.362999 8.088363 11.436298 11.266287 11.151100 9.476470 7.819586 9.103097 0.000000 2.445520 8.301165 8.660635 7.784394 10.197681 9.039849 4.621315 4.606946 3.824934 6.398585 5.881415 5.876106 4.613720 4.583241 10.692905 10.052919 12.186474 10.292554 1.101559 6.655548 6.648880 4.727452 3.905724 5.612621 5.599802 3.910042 4.635363 10.240447 10.560478 11.002166 9.816011 12.703666 12.694191 12.422408 11.153861 9.454103 10.650464 1.803923 0.000000 2.497448 6.940151 7.386097 6.507347 8.842515 8.043078 3.405321 3.997095 3.039425 5.201814 4.534271 4.996565 3.365353 4.516355 9.176792 9.123955 10.681021 9.604728 1.100778 5.180092 5.886914 3.846844 2.551266 4.223204 5.489137 4.018903 4.869524 8.678576 9.002171 9.984120 8.861886 11.119232 11.235195 10.972827 10.501923 8.899677 9.988184 1.805562 1.804189 0.000000 C13H21O3PS2 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 0 299.24106099999983 AuxInfo=1/0/N:17,18,13,14,19,15,16,11,12,7,8,10,9,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:40SS1P4OOOC3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1s7s8;s4;s7s10;s8s10;s7;s8;s5;s6;s15;s16;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4583025 0.1379989 0.1197127 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= 68355 LenC2= 11835 LenP2D= 34694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.62D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1869.30582395529 -1869.35501194731 -0.049187992026 -1869.77311661310 -0.418104665786 -1869.76543341700 0.007683196095 -1869.82920706171 -0.063773644702 -1869.83472354575 -0.005516484044 -1869.83528206665 -0.000558520903 -1869.83546121340 -0.000179146747 -1869.83547481356 -0.000013600164 -1869.83561412704 -0.000139313475 -1869.83561359177 0.000000535267 -1869.83561524516 -0.000001653384 -1869.83561575301 -0.000000507858 -1869.83561577512 -0.000000022109 -1869.83561577936 -0.000000004234 -1869.83561577956 -0.000000000203 -1869.83561577965 -0.000000000091 -1869.83561577957 0.000000000080 -1869.83561578 18 1.862904432642e+03 -8.180760815609e+03 2.563242519560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796270. IVT= 219246 IEndB= 219246 NGot= 4160749568 MDV= 3619440467 LenX= 3619440467 LenY= 3619374490 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588898. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.10D+02 8.74D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.88D+02 2.80D+00. 120 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.93D+00 1.82D-01. 120 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.57D-03 5.60D-03. 75 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.63D-07 2.65D-05. 10 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.03D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.97D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 568 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.599 3.054 211.893 9.804 1.780 166.799 430.422 6.435 363.114 26.324 5.731 359.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2340.900S 2017-05-31T01:26:40.000+02:00 -88.07530 -88.06542 -76.51610 -18.80842 -18.80175 -18.80079 -9.97105 -9.96341 -9.96241 -9.92854 -9.92465 -9.92450 -9.91703 -9.90579 -9.90459 -9.89897 -9.89787 -9.89037 -9.88987 -7.67618 -7.66602 -6.48479 -5.69977 -5.69504 -5.69247 -5.68451 -5.67863 -5.67844 -4.70120 -4.70084 -4.70073 -0.98708 -0.94848 -0.93627 -0.79017 -0.72470 -0.71432 -0.71053 -0.69246 -0.67639 -0.66599 -0.62828 -0.62194 -0.59728 -0.57529 -0.56699 -0.54310 -0.52543 -0.50779 -0.47416 -0.46995 -0.44122 -0.43288 -0.42955 -0.42402 -0.40636 -0.38655 -0.38149 -0.37917 -0.37739 -0.37527 -0.36904 -0.36470 -0.36106 -0.35850 -0.35123 -0.34853 -0.34403 -0.33776 -0.33324 -0.33004 -0.32454 -0.31536 -0.30559 -0.30116 -0.29217 -0.28028 -0.27088 -0.26213 -0.25969 -0.22119 -0.22051 -0.21501 -0.20657 -0.18905 -0.08242 -0.04671 -0.03805 -0.01837 -0.01403 0.02112 0.02565 0.02994 0.07339 0.07934 0.08459 0.09775 0.09914 0.09924 0.10183 0.10835 0.11020 0.12482 0.12753 0.13413 0.14546 0.15199 0.15702 0.16067 0.16099 0.16225 0.16488 0.16709 0.17174 0.17409 0.18237 0.18473 0.18525 0.18896 0.18954 0.19669 0.20016 0.23045 0.23536 0.23600 0.24752 0.25079 0.26000 0.26309 0.26591 0.27099 0.27262 0.27560 0.27961 0.28470 0.29086 0.29181 0.29676 0.30708 0.32290 0.32401 0.32748 0.33122 0.33516 0.34669 0.36621 0.37401 0.37934 0.38685 0.39823 0.40472 0.40705 0.42512 0.43126 0.43536 0.45074 0.45758 0.45813 0.46697 0.47839 0.49093 0.51022 0.53099 0.53475 0.56228 0.56779 0.57786 0.59242 0.60000 0.60874 0.64130 0.64707 0.65005 0.65406 0.66040 0.67912 0.69547 0.70881 0.75520 0.77407 0.79171 0.81248 0.83162 0.85131 0.85711 0.86412 0.87498 0.88757 0.89791 0.90887 0.91952 0.92782 0.95275 0.96108 0.96775 0.97926 0.99744 1.02499 1.04232 1.05068 1.06355 1.06414 1.06720 1.06829 1.07187 1.08897 1.09790 1.10027 1.10580 1.12259 1.14066 1.14547 1.16682 1.17894 1.19695 1.22835 1.24503 1.25466 1.29327 1.30337 1.32425 1.42826 1.53262 1.61607 1.77330 4.57675 4.71840 4.73866 5.13259 5.14273 5.16160 5.20013 5.21355 5.22352 6.25866 7.28597 7.50066 22.29037 22.47291 22.48007 22.53473 22.54993 22.59100 22.61009 22.61195 22.63948 22.64165 22.69305 22.70038 22.81257 41.42942 41.47826 41.55743 166.62621 191.47553 191.75387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.189805 -0.232227 0.871944 -0.506528 -0.469596 -0.478173 0.578491 0.596001 -0.611761 0.402106 -0.607380 -0.554438 -0.806817 -0.808970 -0.214452 -0.209904 -0.653047 -0.653119 -0.836500 0.259382 0.278293 0.251255 0.233402 0.222515 0.223504 0.232580 0.251619 0.227662 0.230436 0.230994 0.228304 0.211426 0.229861 0.237589 0.212234 0.227681 0.238660 0.261674 0.254405 0.261086 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 P O O O C C C C C C C C C C C C C 0.189805 -0.232227 0.871944 -0.506528 -0.469596 -0.478173 0.578491 0.596001 -0.611761 0.402106 -0.347997 -0.276145 -0.099645 -0.101267 0.243646 0.249394 0.025830 0.025456 -0.059334 0.00000 -6.63627555e-01 3.79178136e-02 3.66724481e-01 2.82599438e+02 3.05413775e+00 2.11893087e+02 9.80394116e+00 1.78039328e+00 1.66799210e+02 -0.0016 -0.0014 0.0017 2.5388 5.8157 8.6515 16.3564 27.0084 29.3838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8489 26.8346 29.2840 32.5633 36.6014 51.3662 54.3465 70.0683 78.3903 94.3617 98.1481 107.3726 126.0773 131.7235 156.8720 165.2844 194.3437 209.5702 224.1462 224.6803 238.8138 247.0397 260.0678 266.0847 284.0721 289.1229 331.8094 368.9534 380.8730 406.9427 432.5145 484.6505 511.5438 526.7046 540.8984 561.2265 580.8028 612.4031 640.4632 695.3997 705.0186 729.1387 733.9153 812.3142 813.5913 871.7577 876.0109 881.2436 891.8739 946.9476 953.7501 961.4658 983.9412 1012.5610 1015.9839 1025.7515 1033.0457 1033.4639 1046.0162 1047.1514 1104.9516 1106.4324 1134.1343 1136.1780 1143.6964 1234.7691 1256.7214 1260.0824 1296.6002 1336.8904 1355.1183 1356.9940 1357.4417 1395.8376 1396.7683 1399.4025 1401.9549 1410.9510 1420.3543 1443.2913 1455.8996 1458.0371 1458.8482 1460.1832 1462.8413 1471.6931 1477.2348 1477.5579 1478.3057 1487.6835 1488.0974 1587.0074 1595.3541 2986.2931 2987.9904 2989.0952 2989.9158 2996.5185 2996.7676 3007.5751 3056.0859 3058.0477 3067.4641 3069.7678 3090.4914 3092.3391 3092.9115 3093.0487 3110.8650 3111.0742 3127.8514 3132.3990 3152.4151 3159.7572 3.8530 4.6268 4.0396 2.4927 3.9056 2.2925 1.9820 2.7693 5.3014 1.0880 3.8195 1.2101 2.8691 1.2110 3.1043 4.9448 4.0485 4.4196 2.2748 2.2363 1.4342 4.4898 2.6232 3.2682 3.3024 3.5441 5.4373 5.5117 7.0352 6.3171 5.6517 6.1356 5.2871 3.0469 4.4741 5.2185 5.3755 4.7025 6.9606 5.9377 7.4151 11.8805 3.2195 1.0945 1.0978 4.0203 1.3692 3.8933 1.5123 2.7829 3.1342 1.2691 1.2704 1.8374 2.3945 2.8046 4.1464 1.9920 1.5356 1.5959 2.2272 2.2074 1.4279 1.4350 1.5348 1.3932 1.1415 1.1358 6.3937 1.1359 1.2625 1.3999 4.6756 1.2442 1.2438 1.3081 1.2180 2.4824 2.5102 1.0562 1.0526 1.0400 1.0401 1.0509 1.0620 1.1768 1.0558 1.2121 1.0567 1.0794 1.0795 7.3859 6.3941 1.0370 1.0366 1.0546 1.0545 1.0384 1.0385 1.0279 1.1078 1.1075 1.0962 1.0967 1.1003 1.1001 1.0982 1.0981 1.1023 1.1023 1.1058 1.1037 1.0923 1.0924 0.0006 0.0020 0.0020 0.0016 0.0031 0.0036 0.0034 0.0080 0.0192 0.0057 0.0217 0.0082 0.0269 0.0124 0.0450 0.0796 0.0901 0.1144 0.0673 0.0665 0.0482 0.1614 0.1045 0.1363 0.1570 0.1746 0.3527 0.4421 0.6013 0.6164 0.6229 0.8491 0.8151 0.4980 0.7712 0.9684 1.0684 1.0391 1.6822 1.6917 2.1715 3.7214 1.0217 0.4255 0.4281 1.8001 0.6190 1.7814 0.7087 1.4703 1.6798 0.6912 0.7247 1.1099 1.4562 1.7386 2.6071 1.2535 0.9899 1.0310 1.6021 1.5922 1.0821 1.0914 1.1828 1.2515 1.0622 1.0625 6.3331 1.1961 1.3660 1.5188 5.0761 1.4283 1.4297 1.5092 1.4105 2.9117 2.9837 1.2963 1.3145 1.3026 1.3041 1.3202 1.3390 1.5017 1.3575 1.5591 1.3606 1.4075 1.4084 10.9601 9.5884 5.4489 5.4530 5.5517 5.5540 5.4934 5.4950 5.4780 6.0961 6.1023 6.0774 6.0888 6.1919 6.1981 6.1895 6.1898 6.2852 6.2858 6.3742 6.3806 6.3958 6.4262 0.2851 0.7309 1.2408 0.8373 0.5784 0.0904 2.0410 4.8647 0.5763 0.6675 1.4465 0.5581 1.0366 0.1177 1.5077 1.5591 1.0690 5.3879 2.9678 0.7461 0.7001 4.2072 19.2401 3.1594 1.5364 2.8776 6.0735 10.0044 2.9502 14.1651 2.8197 11.5901 1.6394 0.4762 13.7286 20.4290 31.6905 1.9225 1.5759 79.7864 141.8956 203.4375 2.3806 3.9907 3.4694 214.2377 16.7432 183.9902 34.8954 3.4255 83.6488 8.3450 23.0601 179.0347 148.8396 25.7936 2.0972 0.5446 0.0137 21.3249 12.3937 9.2618 4.1004 4.8363 68.8032 0.5928 1.0839 0.4198 85.7442 0.4173 9.5071 7.6103 0.3146 26.7355 22.6097 29.4698 5.8803 22.8972 0.0498 19.3205 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