Gaussian 09 GINC-KIMIK2031 CBGUSER 000284503 EM64L-G09RevD.01 29-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 280.2117999999998 0 1 AuxInfo=1/0/N:9,10,12,20,18,19,16,17,13,8,15,14,11,7,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:38SOO1O1O1O1CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1s7;s7;s7;s2s5s7;s1;s2;s6s13;s14;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9208.inp" -scrdir="/scratch/" chk=000284503.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 000284503 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 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 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 (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 1 1 1 1 2 2 5 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 3 4 8 12 11 13 11 14 8 9 10 11 21 22 23 24 25 26 27 28 29 30 31 14 32 33 15 16 17 18 34 19 35 20 36 20 37 38 1.4579 1.4559 1.7798 1.741 1.3862 1.4496 1.2052 1.2131 1.5314 1.531 1.5364 1.5441 1.1134 1.1097 1.098 1.0955 1.1068 1.1 1.0964 1.0958 1.0974 1.1111 1.0997 1.5207 1.1108 1.1106 1.4911 1.4031 1.405 1.3968 1.0901 1.3968 1.0939 1.3998 1.0896 1.3983 1.0894 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 11 8 8 8 9 9 10 1 1 1 7 7 21 7 7 7 23 23 24 7 7 7 26 26 27 2 2 5 1 1 1 29 29 30 2 2 2 14 14 32 6 6 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 8 12 8 12 12 13 9 10 11 10 11 11 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 7 7 29 30 31 30 31 31 14 32 33 32 33 33 13 15 15 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 117.1419 110.9033 109.6864 105.3605 108.1395 104.8398 117.1152 112.1101 109.9869 111.0588 110.8146 106.4054 106.258 115.019 108.8301 110.9378 108.5521 109.0735 103.8065 111.7198 111.7759 112.0547 107.5009 106.3563 107.1152 111.3153 111.1122 112.4026 107.0004 107.2251 107.5178 121.3525 109.4888 129.1565 113.7468 113.6639 112.6767 106.2224 105.1998 104.4986 106.4505 110.2518 104.5193 113.0038 112.5084 109.7096 121.3006 122.1115 116.5874 122.5151 117.788 119.6943 119.9428 120.8426 119.2133 120.2006 119.2824 120.5168 120.172 119.8829 119.9451 119.9026 119.9617 120.1356 120.0849 119.9089 120.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3 3 3 4 4 4 12 12 12 3 3 3 4 4 4 8 8 8 13 13 11 11 11 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 2 2 32 32 33 33 6 6 13 13 14 14 17 17 14 14 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 21 22 7 21 22 7 21 22 29 30 31 29 30 31 29 30 31 5 7 14 32 33 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 5 2 5 2 5 6 15 6 15 6 15 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 -5.7385 -127.7522 118.642 121.9482 -0.0654 -113.6713 -124.0485 113.9378 0.332 164.1064 -74.1568 44.4856 35.2722 157.009 -84.3485 -76.7623 44.9745 163.6169 8.7424 -171.7548 -133.5821 -10.6759 107.1564 -57.7333 64.4303 176.912 178.4944 -59.342 53.1397 61.1544 -176.6819 -64.2003 -175.1505 -54.6392 65.6108 -51.8426 68.6688 -171.0813 63.254 -176.2347 -55.9847 -175.3021 65.5487 -54.9929 60.1747 -58.9746 -179.5162 -55.0139 -174.1632 65.2952 -3.7348 175.7176 118.5281 -62.0195 -123.3262 56.1262 -12.3298 167.9002 -133.4919 46.738 101.5814 -78.1887 -160.6523 18.7573 19.1158 -161.4747 179.7289 0.1382 0.3303 -179.2605 179.9675 -0.2215 -0.6056 179.2054 0.1325 -179.9159 179.73 -0.3184 0.4161 -179.7305 -179.3925 0.4608 -0.3242 179.7637 179.7242 -0.1879 0.0492 179.9612 -179.8039 0.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11195 LenP2D= 35121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00283 0.00333 0.00356 0.00442 0.00514 0.00666 0.01269 0.01682 0.01991 0.02034 0.02074 0.02083 0.02098 0.02103 0.02111 0.02114 0.02121 0.02609 0.03324 0.04151 0.04364 0.05020 0.05388 0.05441 0.05566 0.05660 0.05711 0.05748 0.06349 0.06817 0.06936 0.07047 0.07351 0.07960 0.08216 0.09176 0.10843 0.11416 0.12762 0.13155 0.14293 0.15853 0.15925 0.15987 0.15994 0.15997 0.16000 0.16000 0.16001 0.16001 0.16007 0.16030 0.16075 0.16142 0.16192 0.17298 0.18528 0.21310 0.21994 0.22002 0.23433 0.23870 0.24154 0.24789 0.25033 0.25082 0.25340 0.26486 0.28141 0.28534 0.29095 0.29462 0.30185 0.31177 0.32216 0.32440 0.32562 0.32660 0.32676 0.32895 0.33103 0.33702 0.33722 0.33936 0.33988 0.34097 0.34162 0.34214 0.34362 0.34772 0.34803 0.34863 0.34884 0.35913 0.39202 0.41460 0.41730 0.45158 0.45633 0.45890 0.46405 0.48347 0.51211 0.76099 0.92800 0.98481 1.02364 RFO step: Lambda=-5.69683533D-07. 1 2 3 0.00261956 0.00000501 0.00000000 0.00000248 0.00000013 0.00000013 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.11085 3.09489 3.70398 3.60776 2.66004 2.76727 2.35525 2.38920 2.90095 2.92736 2.96030 2.90940 2.08172 2.07907 2.08324 2.08721 2.08338 2.08642 2.08766 2.08753 2.07777 2.08155 2.07728 2.89438 2.09000 2.09441 2.83098 2.68867 2.68721 2.66525 2.06974 2.66049 2.06922 2.67340 2.06941 2.67666 2.06954 2.07040 2.08555 1.89835 1.88157 1.86693 1.89269 1.82138 2.00766 1.96257 1.86993 1.94703 1.91564 1.90821 1.85704 1.93794 1.78337 1.82311 1.96805 1.96648 1.97046 1.91721 1.91916 1.93968 1.90191 1.88251 1.90263 1.91099 1.91858 1.95106 1.88843 1.89665 1.89693 2.14224 1.93736 2.19898 1.85704 1.86799 1.82326 1.98478 1.94986 1.96767 1.89861 1.91455 1.90471 1.94020 1.92438 1.88114 2.11942 2.12033 2.04329 2.13803 2.06325 2.08186 2.09780 2.10908 2.07625 2.10169 2.06286 2.11864 2.09621 2.09277 2.09420 2.09398 2.09473 2.09448 2.09481 2.09332 2.09506 -0.38750 -2.49007 1.73672 1.88733 -0.21524 -2.27163 -2.39214 1.78847 -0.26791 -3.13890 -1.01104 1.07932 0.86300 2.99086 -1.20196 -1.12248 1.00538 3.09574 0.17048 -3.06857 2.89200 -1.26556 0.79171 -1.07549 0.91391 -3.11362 3.10152 -1.19226 1.06339 1.07566 3.06507 -0.96246 -3.09122 -0.99820 1.11009 -1.01156 1.08146 -3.09343 1.01925 3.11227 -1.06262 -3.11274 1.09817 -1.01003 1.03474 -1.03753 3.13745 -1.02806 -3.10033 1.07465 0.47390 -2.76903 2.65567 -0.58726 -1.55982 1.48044 -0.16869 2.99038 -2.27863 0.88044 1.91940 -1.20472 -3.06245 0.06944 0.06165 -3.08963 3.13218 0.00148 0.00038 -3.13032 -3.13693 0.00478 -0.00471 3.13700 0.00423 -3.13562 3.13513 -0.00471 0.00442 -3.13838 -3.13730 0.00309 -0.00455 3.13907 3.13529 -0.00427 0.00023 3.13979 -3.14017 -0.00060 -0.00013 -0.00012 0.00003 0.00004 -0.00007 0.00014 0.00023 0.00012 -0.00006 -0.00003 0.00002 -0.00006 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00008 0.00000 0.00000 -0.00004 -0.00021 -0.00006 -0.00001 0.00007 0.00005 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00006 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00019 -0.00010 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00011 -0.00005 -0.00004 -0.00005 0.00002 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00008 -0.00005 -0.00001 0.00002 -0.00007 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00003 0.00004 0.00006 0.00004 0.00000 0.00006 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00004 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00004 0.00005 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -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 0.00012 0.00018 -0.00031 0.00004 0.00004 0.00000 0.00002 -0.00001 0.00008 -0.00004 -0.00022 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00004 -0.00005 -0.00001 0.00001 0.00008 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00016 0.00033 0.00008 -0.00006 0.00018 -0.00041 -0.00006 0.00007 -0.00007 0.00021 -0.00006 -0.00012 -0.00003 0.00045 -0.00009 0.00000 -0.00022 0.00003 -0.00013 0.00000 -0.00007 -0.00005 0.00005 0.00010 -0.00002 -0.00011 0.00005 -0.00012 0.00011 0.00006 0.00002 -0.00005 0.00027 -0.00018 -0.00006 -0.00021 0.00012 -0.00036 0.00005 0.00045 0.00013 -0.00001 0.00012 0.00017 -0.00035 -0.00006 -0.00014 0.00006 0.00008 0.00011 -0.00008 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-0.00334 -0.00330 0.00021 0.00011 0.00016 0.00006 0.00003 0.00008 0.00007 0.00013 -0.00026 -0.00036 -0.00016 -0.00025 -0.00021 -0.00030 -0.00027 -0.00035 0.00012 0.00014 0.00022 0.00023 0.00012 0.00010 0.00020 0.00018 3.11072 3.09483 3.70347 3.60783 2.65999 2.76751 2.35545 2.38929 2.90085 2.92731 2.96030 2.90922 2.08180 2.07909 2.08319 2.08722 2.08341 2.08642 2.08764 2.08753 2.07786 2.08150 2.07718 2.89430 2.08999 2.09435 2.83103 2.68862 2.68723 2.66526 2.06977 2.66048 2.06922 2.67337 2.06942 2.67668 2.06954 2.07039 2.08504 1.89866 1.88224 1.86683 1.89293 1.82072 2.00710 1.96230 1.87001 1.94715 1.91594 1.90792 1.85713 1.93829 1.78333 1.82335 1.96765 1.96685 1.96997 1.91717 1.91912 1.93970 1.90202 1.88260 1.90249 1.91102 1.91871 1.95105 1.88842 1.89662 1.89681 2.14212 1.93798 2.19858 1.85697 1.86795 1.82380 1.98397 1.94978 1.96824 1.89904 1.91428 1.90473 1.94028 1.92426 1.88099 2.11949 2.12022 2.04334 2.13820 2.06314 2.08181 2.09779 2.10925 2.07609 2.10174 2.06279 2.11866 2.09628 2.09270 2.09420 2.09398 2.09470 2.09450 2.09475 2.09334 2.09510 -0.38666 -2.48890 1.73836 1.88768 -0.21457 -2.27049 -2.39186 1.78908 -0.26685 -3.13416 -1.00732 1.08394 0.86775 2.99458 -1.19735 -1.11741 1.00943 3.10068 0.17149 -3.06648 2.89480 -1.26255 0.79438 -1.07504 0.91429 -3.11395 3.10172 -1.19214 1.06281 1.07563 3.06496 -0.96327 -3.09194 -0.99884 1.10927 -1.01215 1.08096 -3.09412 1.01877 3.11187 -1.06320 -3.11363 1.09720 -1.01093 1.03396 -1.03840 3.13665 -1.02871 -3.10106 1.07398 0.47218 -2.76959 2.65349 -0.58829 -1.56175 1.47966 -0.16875 2.99054 -2.27869 0.88060 1.91956 -1.20434 -3.06557 0.06637 0.05831 -3.09293 3.13239 0.00158 0.00055 -3.13026 -3.13690 0.00487 -0.00464 3.13713 0.00396 -3.13597 3.13497 -0.00496 0.00420 -3.13867 -3.13757 0.00274 -0.00443 3.13921 3.13551 -0.00404 0.00034 3.13989 -3.13997 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000042 0.009928 0.002621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.855893e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 5 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 3 4 8 12 11 13 11 14 8 9 10 11 21 22 23 24 25 26 27 28 29 30 31 14 32 33 15 16 17 18 34 19 35 20 36 20 37 38 1.6462 1.6377 1.9601 1.9091 1.4076 1.4644 1.2463 1.2643 1.5351 1.5491 1.5665 1.5396 1.1016 1.1002 1.1024 1.1045 1.1025 1.1041 1.1047 1.1047 1.0995 1.1015 1.0992 1.5316 1.106 1.1083 1.4981 1.4228 1.422 1.4104 1.0953 1.4079 1.095 1.4147 1.0951 1.4164 1.0952 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 3 3 3 4 4 8 11 8 8 8 9 9 10 1 1 1 7 7 21 7 7 7 23 23 24 7 7 7 26 26 27 2 2 5 1 1 1 29 29 30 2 2 2 14 14 32 6 6 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 8 12 8 12 12 13 9 10 11 10 11 11 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 7 7 29 30 31 30 31 31 14 32 33 32 33 33 13 15 15 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 119.4932 108.7675 107.8063 106.967 108.4433 104.3573 115.0304 112.4468 107.1389 111.5564 109.7583 109.3323 106.4004 111.0355 102.1797 104.4563 112.7612 112.671 112.8993 109.8478 109.9595 111.1354 108.9717 107.8599 109.0127 109.4919 109.9264 111.7878 108.199 108.6699 108.6861 122.7412 111.0025 125.992 106.4007 107.0282 104.4651 113.7197 111.7186 112.7393 108.7823 109.6956 109.132 111.1651 110.2587 107.7816 121.434 121.4862 117.0721 122.5002 118.2157 119.2818 120.1949 120.8417 118.9605 120.4181 118.1929 121.389 120.1042 119.9071 119.9886 119.9762 120.019 120.0048 120.0237 119.9384 120.0378 -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 = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3 3 3 4 4 4 12 12 12 3 3 3 4 4 4 8 8 8 13 13 11 11 11 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 2 2 32 32 33 33 6 6 13 13 14 14 17 17 14 14 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 21 22 7 21 22 7 21 22 29 30 31 29 30 31 29 30 31 5 7 14 32 33 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 5 2 5 2 5 6 15 6 15 6 15 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 -22.2022 -142.6707 99.5069 108.1363 -12.3323 -130.1547 -137.0594 102.4721 -15.3503 -179.8456 -57.9283 61.8406 49.4465 171.3638 -68.8673 -64.3131 57.6041 177.3731 9.768 -175.8162 165.6993 -72.5112 45.3616 -61.6212 52.3631 -178.3972 177.704 -68.3117 60.928 61.6311 175.6153 -55.145 -177.1138 -57.1925 63.6037 -57.958 61.9634 -177.2404 58.3986 178.3199 -60.8839 -178.347 62.9206 -57.8704 59.2863 -59.4461 179.7629 -58.9036 -177.636 61.573 27.1523 -158.6537 152.1586 -33.6474 -89.371 84.8231 -9.6651 171.3361 -130.5557 50.4455 109.9737 -69.0252 -175.4657 3.9788 3.5325 -177.0229 179.4607 0.0846 0.0218 -179.3543 -179.7329 0.274 -0.27 179.7369 0.2421 -179.6575 179.6299 -0.2698 0.253 -179.8157 -179.754 0.1772 -0.2605 179.8556 179.639 -0.2448 0.013 179.8967 -179.9183 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 280.2117999999998 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74089 1.22760 0.97436 1.00717 1.15341 0.38876 1.80029 1.80025 1.79982 0.20765 0.20805 0.20823 0.75586 0.75608 0.74597 0.27370 0.40159 0.34562 1.13233 0.85932 0.94485 0.88961 1.07066 1.15185 1.22591 0.27108 0.31373 0.42560 1.13249 0.85915 0.94769 1.03670 1.21472 1.18990 1.01876 0.44761 0.43935 0.32038 1.13251 0.85911 0.95088 1.03265 1.00017 1.18656 1.22921 0.30513 0.44535 0.46751 1.13244 0.85920 0.97326 0.83405 1.21559 1.15078 1.04930 0.35848 0.27756 0.35588 1.13244 0.85922 0.97192 0.85163 1.31052 1.03198 1.06338 0.40212 0.31126 0.25878 1.17432 0.81396 0.72694 0.48944 0.84938 0.85851 0.88656 0.05472 -0.03936 -0.00226 1.17419 0.81394 0.71279 0.80043 0.96796 0.87021 0.88113 0.30056 0.07338 0.15549 1.17419 0.81427 0.72040 0.72453 0.89207 0.93711 0.90365 0.17997 0.21251 0.17868 1.17422 0.81424 0.72445 0.71653 0.93426 0.90999 0.87902 0.22937 0.19821 0.15446 1.17461 0.81378 0.80699 0.22949 0.89558 0.80812 0.74964 0.07374 0.06946 0.12790 1.17404 0.81420 0.72126 0.81193 0.93353 0.91427 0.96063 0.16918 0.17491 0.22389 1.17429 0.81408 0.73979 0.67908 0.74226 0.98210 0.90830 0.05555 0.17920 0.13363 1.17454 0.81373 0.79387 0.32603 0.94116 0.75432 0.80598 0.04802 0.11189 0.11203 1.17432 0.81385 0.75477 0.44034 0.90452 0.80696 0.91607 -0.08597 0.18887 -0.21523 1.17436 0.81398 0.75368 0.55840 0.94000 0.76622 0.92091 0.06549 0.22634 0.12438 1.17438 0.81399 0.75603 0.54742 0.92961 0.75078 0.93645 0.05460 0.20647 0.18645 1.17438 0.81409 0.75530 0.51918 0.92160 0.77191 0.92948 -0.00595 0.22240 0.14034 1.17438 0.81411 0.75609 0.52018 0.93345 0.77013 0.91913 0.04351 0.22480 0.07257 1.17442 0.81411 0.76033 0.51916 0.95050 0.75481 0.90497 0.14835 0.20499 -0.00949 0.49830 0.19443 0.50201 0.20809 0.51109 0.25414 0.51256 0.25945 0.50136 0.20857 0.50852 0.23764 0.51254 0.25795 0.51411 0.26334 0.50006 0.22269 0.48698 0.16902 0.49912 0.21592 0.49840 0.22174 0.50240 0.22358 0.51972 0.23165 0.51171 0.21589 0.51754 0.24280 0.51765 0.24131 0.51733 0.24140 5.7165 0.6374 -2.2770 6.1862 -123.1826 -133.1057 -122.5566 -14.2959 16.9766 1.1064 3.0990 -6.8241 3.7250 -14.2959 16.9766 1.1064 362.1294 20.2287 8.3034 49.6240 82.9836 -40.9987 69.5466 19.5300 -5.3970 1.2721 -7513.7725 -1603.0021 -781.3952 -215.9942 51.2514 279.9610 41.2853 -107.5865 63.2422 -1707.6554 -1339.8293 -390.1118 104.2932 -38.0347 81.4524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.2117999999998 AuxInfo=1/0/N:9,10,12,20,18,19,16,17,13,8,15,14,11,7,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:38SOO1O1O1O1CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1s7;s7;s7;s2s5s7;s1;s2;s6s13;s14;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.261278 0.000000 1.646191 2.953569 0.000000 1.637744 4.830519 2.836685 0.000000 4.234477 2.330774 3.351252 5.480289 0.000000 4.172323 2.688108 4.116438 5.713123 4.845442 0.000000 2.891107 2.430066 3.097247 3.852043 2.485763 4.825844 0.000000 1.960059 2.688633 2.937342 2.897857 3.712217 4.311209 1.535117 0.000000 3.304029 3.714635 3.299793 3.744115 2.907717 6.105683 1.549092 2.563642 0.000000 4.283944 3.181835 4.634253 5.138083 3.220153 5.531613 1.566521 2.495577 2.548406 0.000000 3.282098 1.407632 2.799316 4.619872 1.246344 4.056135 1.539588 2.542372 2.519739 2.487218 0.000000 1.909142 3.706563 2.876962 2.881907 5.417870 3.236117 4.273264 3.056544 5.074367 5.412480 4.379670 0.000000 4.274562 1.464375 3.543775 5.893143 2.723023 2.442170 3.779107 4.105916 4.879220 4.480767 2.422827 4.419981 0.000000 4.644921 2.436106 4.163944 6.264848 4.219846 1.264311 4.835331 4.716937 6.045495 5.522334 3.719145 4.126435 1.531638 0.000000 6.031524 3.816659 5.375130 7.630336 5.239495 2.412726 6.237476 6.209338 7.387344 6.865985 4.988542 5.395619 2.584320 1.498088 0.000000 6.854091 4.403857 5.926423 8.453626 5.228393 3.704734 6.736885 6.998029 7.746718 7.328833 5.313346 6.507554 2.965200 2.561065 1.422784 0.000000 6.792194 4.934152 6.324991 8.324073 6.586209 2.837287 7.329678 7.072562 8.538708 7.937333 6.211473 5.783449 3.881458 2.506142 1.422009 2.454700 0.000000 8.184311 5.811117 7.223971 9.764578 6.550834 4.867464 8.144400 8.395084 9.132218 8.704492 6.708780 7.720585 4.375295 3.845640 2.456012 1.410387 2.827722 0.000000 8.132267 6.220639 7.554390 9.652576 7.676013 4.244450 8.638926 8.455623 9.811053 9.219550 7.438166 7.121450 5.039807 3.808568 2.455905 2.830850 1.407872 2.452124 0.000000 8.752367 6.590633 7.949536 10.308098 7.662663 5.085039 8.998810 9.042893 10.077178 9.561883 7.653213 7.989756 5.239866 4.332910 2.835555 2.447883 2.445627 1.414702 1.416429 0.000000 2.442629 3.778685 3.697017 2.729221 4.613373 5.258947 2.208762 1.101598 2.796830 2.831878 3.516881 3.542221 5.205566 5.769279 7.266386 8.091428 8.066125 9.485058 9.461767 10.101157 0.000000 2.475672 2.398347 3.428492 3.619330 4.037554 3.563226 2.206577 1.100199 3.534419 2.766759 2.791824 2.844186 3.763138 4.114389 5.603823 6.521938 6.351117 7.890086 7.747647 8.427876 1.834979 0.000000 4.297786 4.111783 4.002053 4.800507 2.679752 6.686454 2.185084 3.510638 1.102401 2.764707 2.743498 6.033608 5.105756 6.437908 7.676638 7.848175 8.924269 9.197623 10.129092 10.252863 3.806528 4.368058 0.000000 3.667558 4.556949 4.046895 3.693578 3.975552 6.818218 2.188087 2.793948 1.104505 2.800518 3.483760 5.427284 5.831080 6.902536 8.300170 8.747508 9.386796 10.144617 10.698724 11.041752 2.575485 3.820978 1.796360 0.000000 2.871196 3.873931 2.593421 3.211081 3.074156 6.041422 2.201532 2.861481 1.102478 3.520089 2.783439 4.742647 4.881850 5.980485 7.276742 7.626984 8.406291 8.985106 9.654091 9.913721 3.164937 3.863413 1.782198 1.796881 0.000000 5.081786 3.625191 5.142895 5.947526 2.998314 6.154416 2.197093 3.462197 2.775509 1.104086 2.700350 6.312300 4.709499 5.933935 7.159126 7.416666 8.334710 8.753306 9.540209 9.728052 3.839395 3.775048 2.533614 3.145596 3.780761 0.000000 4.602874 4.139944 5.220038 5.138671 4.204480 6.325061 2.203193 2.753451 2.783763 1.104740 3.461064 5.777771 5.506909 6.459704 7.848405 8.383983 8.854828 9.765308 10.169309 10.580434 2.638581 3.141349 3.099660 2.580703 3.812512 1.789230 0.000000 4.577865 2.966676 5.000646 5.606528 3.603751 5.007227 2.226860 2.739205 3.524145 1.104674 2.757762 5.335039 4.199789 5.053043 6.359329 6.908983 7.338657 8.251962 8.611533 9.017798 3.190374 2.550288 3.787445 3.817091 4.390206 1.794483 1.795196 0.000000 2.457465 4.385802 3.780228 2.981702 6.160230 3.891676 4.641302 3.209715 5.459980 5.592929 5.028853 1.099510 5.255192 4.919525 6.205854 7.392346 6.481868 8.597914 7.829194 8.791986 3.395715 2.921204 6.484637 5.613660 5.250875 6.592748 5.776982 5.465627 0.000000 2.467752 3.041015 3.048545 3.784196 5.035219 2.142336 4.192264 3.155636 5.238068 5.205261 4.007206 1.101509 3.582536 3.102460 4.379330 5.550122 4.767275 6.761084 6.135054 7.011892 3.876393 2.649043 6.089117 5.733373 5.020464 6.051389 5.731019 4.954354 1.842993 0.000000 2.429321 4.449591 3.039002 3.107137 5.980602 3.733081 5.093369 3.988003 5.704905 6.356803 5.076580 1.099248 4.934424 4.546317 5.637605 6.708435 5.929169 7.829554 7.174605 8.036676 4.441077 3.901537 6.644264 6.089510 5.184719 7.200894 6.739870 6.347462 1.819829 1.832413 0.000000 5.231761 2.111695 4.501711 6.826767 2.807337 3.222426 4.202325 4.774215 5.306324 4.582450 2.798341 5.455170 1.105983 2.189144 2.813787 2.822172 4.158950 4.155362 5.154830 5.154717 5.847093 4.407809 5.337900 6.269924 5.462133 4.602768 5.666071 4.219461 6.225298 4.588912 6.022598 0.000000 4.263862 2.106326 3.144455 5.809510 2.552110 3.104914 4.030324 4.466322 4.825138 4.975486 2.591959 4.611306 1.108314 2.179416 2.934789 3.019798 4.265527 4.367071 5.304491 5.347145 5.553051 4.355861 4.988620 5.854426 4.618106 5.114100 5.987635 4.912684 5.572975 3.930351 4.926450 1.788920 0.000000 6.639016 4.047619 5.574451 8.222623 4.420190 4.062628 6.212244 6.693896 7.106796 6.794311 4.712768 6.604580 2.601496 2.807864 2.195835 1.095257 3.454933 2.164422 3.925959 3.433063 7.794696 6.349869 7.087164 8.148590 7.007820 6.753592 7.878778 6.486125 7.525150 5.713928 6.854440 2.270595 2.475931 0.000000 6.479805 4.970770 6.263360 7.941012 6.890463 2.478680 7.260600 6.782691 8.523150 7.868853 6.326851 5.229156 4.190491 2.671308 2.166185 3.436723 1.094985 3.922424 2.187914 3.447743 7.699332 5.984253 9.027657 9.280711 8.400687 8.398697 8.698241 7.228984 5.802868 4.230170 5.391623 4.624835 4.680913 4.348827 0.000000 8.908542 6.460961 7.823052 10.475629 6.860232 5.835930 8.692000 9.095589 9.580845 9.223326 7.199034 8.604375 5.003971 4.732148 3.447812 2.174524 3.922792 1.095084 3.444267 2.179283 10.195357 8.664507 9.531743 10.629412 9.431333 9.151688 10.309710 8.830044 9.517572 7.675655 8.701195 4.645712 4.870125 2.486742 5.017479 0.000000 8.825056 7.105253 8.359965 10.291576 8.686631 4.898473 9.501334 9.194980 10.705699 10.071429 8.374397 7.634720 6.011485 4.678999 3.447912 3.926000 2.173519 3.444173 1.095153 2.181069 10.157383 8.433633 11.081108 11.553388 10.539800 10.453284 10.980165 9.418507 8.258985 6.679418 7.636513 6.170866 6.309356 5.021087 2.526119 4.348627 0.000000 9.821146 7.674381 8.986456 11.363394 8.665880 6.156989 10.076630 10.138017 11.135676 10.622805 8.711518 9.031308 6.307844 5.428452 3.931164 3.439478 3.438027 2.179177 2.181802 1.095609 11.196582 9.520898 11.281358 12.112489 10.959046 10.756263 11.649114 10.070692 9.828444 8.066254 9.031976 6.171017 6.373052 4.333569 4.356345 2.508843 2.512515 0.000000 0.5887298 0.1553896 0.1365049 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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11067 LenP2D= 34413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.02D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1316.31003765529 -1316.24388336637 0.066154288913 -1316.78120933197 -0.537325965595 -1316.78075649501 0.000452836956 -1316.93796479359 -0.157208298574 -1316.99067567823 -0.052710884642 -1316.99317084270 -0.002495164476 -1316.99350622467 -0.000335381966 -1316.99356684295 -0.000060618284 -1316.99356955022 -0.000002707262 -1316.99354324693 0.000026303283 -1316.99354358954 -0.000000342604 -1316.99354360075 -0.000000011215 -1316.99354376405 -0.000000163301 -1316.99354377568 -0.000000011628 -1316.99354377629 -0.000000000610 -1316.99354377639 -0.000000000097 -1316.99354377644 -0.000000000046 -1316.99354377646 -0.000000000021 -1316.99354378 19 1.313852283547e+03 -6.700277280008e+03 2.265790022996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24903642e+00 2.50791341e-01 -8.95857667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.057789407 -0.002782467 -0.097329902 0.006483886 -0.001406740 -0.011195304 0.057158132 0.071683039 0.155909416 -0.165449310 -0.085706166 0.008435436 0.020353963 0.061538226 0.016813712 -0.025722547 -0.037205385 -0.059008297 0.013691452 0.006909336 0.005756731 -0.005688868 0.039245073 -0.061682814 -0.007953026 0.004833274 0.017195525 -0.003367726 0.005792433 -0.005856888 -0.026729068 -0.048033254 -0.017496997 0.063311667 -0.048578825 -0.029088299 -0.004051055 0.001281837 0.007396843 0.032212522 0.031602438 0.054389142 -0.008416270 -0.001449879 -0.004426213 -0.004389877 0.004871372 0.008021908 0.000482766 -0.004857699 -0.010801513 0.003167082 0.002708186 0.010152722 0.003623461 -0.003306474 -0.009552514 0.011409622 0.000585246 0.003624997 0.001648484 -0.003552393 0.010854253 0.003013009 -0.002760159 0.008328833 0.002127476 0.004516044 -0.002673591 -0.005632637 -0.001289458 -0.004684771 0.000271840 -0.000571667 -0.003903393 0.001224452 0.001324668 0.003383221 -0.006147338 -0.001353305 -0.001035942 0.004373107 -0.003218443 -0.004390326 -0.010367100 0.003451333 -0.001645265 -0.008599388 0.004129090 0.002534770 -0.007343914 0.003610689 0.008900976 -0.000709597 -0.004112132 -0.000794896 0.004906375 0.000824017 0.000088034 -0.002456046 0.001162493 0.002671276 -0.001606037 0.000053300 -0.000214637 0.001343985 0.000793758 0.003450927 0.002556644 -0.000832126 -0.002843542 0.003480474 0.000100724 0.000716384 0.165449310 0.031600004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1317.09153374724 -1317.09163322992 -0.000099482681 -1317.09163031356 0.000002916356 -1317.09163394484 -0.000003631278 -1317.09175016914 -0.000116224305 -1317.09174879600 0.000001373145 -1317.09175064994 -0.000001853943 -1317.09175079846 -0.000000148520 -1317.09175088087 -0.000000082407 -1317.09175088548 -0.000000004606 -1317.09175088590 -0.000000000421 -1317.09175088599 -0.000000000090 -1317.09175088598 0.000000000003 -1317.09175089 13 1.311658314830e+03 -6.573583945233e+03 2.204288433622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.274672 -18.817106 -18.778973 -18.767703 -18.747157 -18.744064 -10.037048 -10.015249 -9.976770 -9.955898 -9.950339 -9.942837 -9.939058 -9.936874 -9.933759 -9.932642 -9.932343 -9.931895 -9.911136 -9.887540 -7.867031 -5.886831 -5.885102 -5.884009 -1.021028 -0.974348 -0.948147 -0.941036 -0.855952 -0.805252 -0.777604 -0.727512 -0.710036 -0.703129 -0.688254 -0.658973 -0.632123 -0.606271 -0.580233 -0.569305 -0.559938 -0.520602 -0.505630 -0.483956 -0.463660 -0.456648 -0.446567 -0.440469 -0.431102 -0.427314 -0.413800 -0.409889 -0.406249 -0.405374 -0.399922 -0.393977 -0.389962 -0.382486 -0.367910 -0.366319 -0.360756 -0.351679 -0.344400 -0.340718 -0.336463 -0.331450 -0.324978 -0.320775 -0.314686 -0.309439 -0.269577 -0.255128 -0.252821 -0.237538 -0.231874 -0.228311 -0.224627 -0.218588 -0.215935 -0.117207 -0.064411 -0.063874 -0.051255 -0.027207 -0.014763 -0.009439 0.015408 0.034719 0.070593 0.081256 0.085114 0.088528 0.091379 0.105674 0.110506 0.112735 0.118921 0.125323 0.132344 0.140955 0.143680 0.146636 0.148317 0.159644 0.161591 0.167988 0.169368 0.171200 0.176402 0.187333 0.194643 0.198557 0.207597 0.209305 0.217144 0.229149 0.234724 0.240188 0.248880 0.253403 0.260046 0.263679 0.265135 0.267071 0.279066 0.283154 0.296955 0.298785 0.304795 0.310861 0.316485 0.325191 0.332610 0.347749 0.350784 0.351436 0.360353 0.369965 0.376982 0.377141 0.383897 0.388996 0.397231 0.404563 0.412802 0.425592 0.429424 0.433510 0.448472 0.461009 0.472173 0.477981 0.487754 0.496058 0.505924 0.517484 0.524054 0.540861 0.568681 0.578750 0.587163 0.599096 0.610256 0.620312 0.646719 0.657649 0.665394 0.683319 0.694756 0.706352 0.734036 0.742970 0.755743 0.770259 0.779179 0.792832 0.810204 0.831898 0.836516 0.844245 0.865867 0.877535 0.883629 0.907714 0.911101 0.931789 0.934661 0.944293 0.958637 0.969169 0.981922 0.989565 1.022217 1.028382 1.036126 1.053793 1.066194 1.075150 1.081868 1.102170 1.108452 1.131397 1.149634 1.164198 1.178677 1.189336 1.195142 1.241954 1.264229 1.272987 1.291203 1.315005 1.357309 1.404812 1.424430 1.468854 1.538257 1.664649 1.709605 1.791295 5.088536 5.121519 5.182069 7.332024 22.281343 22.404286 22.473109 22.527392 22.544973 22.554902 22.560911 22.577206 22.611271 22.633518 22.652340 22.663395 22.665206 22.748570 41.422175 41.454254 41.525587 41.527490 41.558972 191.562906 121.098115 29.115153 29.116904 29.116510 29.119646 29.119851 15.956413 15.955409 15.956316 15.958821 15.954120 15.953655 15.954503 15.956007 15.955467 15.953313 15.955312 15.954848 15.956257 15.956073 18.405309 17.468266 17.473116 17.475245 2.466366 2.626346 2.581235 2.834743 2.843577 1.513614 1.475367 1.646639 1.938102 1.619155 1.695100 1.443076 1.353907 1.668082 1.638639 1.931695 1.897941 1.474840 1.664225 1.309477 1.395339 1.200230 1.480487 1.419968 1.523321 1.471854 1.490594 1.336717 1.664181 1.500538 1.199330 1.724403 1.821667 1.440708 1.314440 1.524778 2.037228 1.365005 1.384727 1.388561 1.455216 1.531422 1.436541 1.418913 1.637959 1.671032 2.243582 1.286302 1.257756 2.329509 2.219002 2.403951 2.254358 2.343629 2.149154 1.762014 3.006914 1.395299 2.323489 1.712226 2.604002 2.474903 2.675069 2.171785 1.325425 1.389906 1.646507 1.321186 1.229307 1.247797 1.174061 1.254863 1.373045 1.816715 1.222778 1.264714 1.490703 1.261987 1.280214 1.477620 1.143845 1.239411 1.276708 1.823400 1.367481 1.147957 1.381651 1.185831 1.340586 1.310339 1.543934 1.724237 1.513605 1.707951 1.407173 1.339876 1.433762 1.654963 1.450937 1.870359 1.743306 1.580325 1.676344 1.420733 1.482175 1.279192 1.630581 1.670567 1.549338 1.669274 2.275282 1.809261 1.938610 1.574855 1.807999 1.580388 1.738264 2.111044 2.314884 2.267230 2.018663 2.094689 1.924615 1.816890 2.233143 1.753413 2.073698 2.190609 2.202608 2.322211 3.021271 2.711345 1.979697 2.367545 2.334310 2.075344 2.450700 3.017201 2.458289 2.172688 2.241693 2.395030 2.464296 2.577302 2.597691 2.627319 2.612794 2.632543 2.580382 2.508464 2.559970 2.500627 2.647213 2.706460 2.910693 2.822971 2.715184 2.856517 2.913653 2.864637 2.949256 2.942115 2.943310 3.028178 2.971300 2.923039 3.061155 2.891319 3.005441 3.089774 2.778778 2.982841 2.778325 2.618576 2.698392 2.762152 2.633550 2.756715 2.774737 2.615592 2.710967 2.759921 2.928455 2.889274 2.909199 2.881759 2.847851 3.101607 3.216773 3.077107 4.329908 2.981333 4.721511 5.153888 5.147510 5.407079 13.863567 13.877410 13.814532 29.715139 57.410982 57.403454 57.413008 57.405753 57.396909 57.400581 57.402089 57.394705 57.397887 57.398482 57.392817 57.383935 57.393353 57.380381 105.858185 105.854866 105.844411 105.846666 105.839326 495.298522 1.311658314830D+03 PT7468.100S 2018-03-29T19:43:55.000+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 S O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.204682 -0.284945 -0.606749 -0.609081 -0.206544 -0.193230 0.187767 -0.750081 -0.737381 -0.734741 0.250703 -0.897838 -0.408296 0.118424 0.301494 -0.343757 -0.356188 -0.242723 -0.228363 -0.222147 0.307276 0.289902 0.234764 0.227989 0.290071 0.253841 0.229510 0.222546 0.277250 0.344003 0.284958 0.279857 0.274020 0.248629 0.272403 0.239663 0.241036 0.241276 0.00000 -18.74406 -10.03705 -10.01525 -9.97677 -9.95590 -9.95034 -9.94284 -9.93906 -9.93687 -9.93376 -9.93264 -9.93234 -9.93190 -9.91114 -9.88754 -7.86703 -5.88683 -5.88510 -5.88401 -1.02103 -0.97435 -0.94815 -0.94104 -0.85595 -0.80525 -0.77760 -0.72751 -0.71004 -0.70313 -0.68825 -0.65897 -0.63212 -0.60627 -0.58023 -0.56931 -0.55994 -0.52060 -0.50563 -0.48396 -0.46366 -0.45665 -0.44657 -0.44047 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AuxInfo=1/0/N:9,10,12,20,18,19,16,17,13,8,15,14,11,7,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:38SOO1O1O1O1CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1s7;s7;s7;s2s5s7;s1;s2;s6s13;s14;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000284503 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.2117999999998 0 1 AuxInfo=1/0/N:9,10,12,20,18,19,16,17,13,8,15,14,11,7,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:38SOO1O1O1O1CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1s7;s7;s7;s2s5s7;s1;s2;s6s13;s14;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10242.inp" -scrdir="/scratch/" chk=000284503-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 000284503 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 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 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 (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| 0.000353 0.000082 0.074340 0.019009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.218282e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1740.5454214447 244 564 244 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 280.2117999999998 AuxInfo=1/0/N:9,10,12,20,18,19,16,17,13,8,15,14,11,7,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:38SOO1O1O1O1CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1s7;s7;s7;s2s5s7;s1;s2;s6s13;s14;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.261278 0.000000 1.646191 2.953569 0.000000 1.637744 4.830519 2.836685 0.000000 4.234477 2.330775 3.351252 5.480288 0.000000 4.172323 2.688108 4.116437 5.713122 4.845442 0.000000 2.891107 2.430066 3.097247 3.852042 2.485763 4.825844 0.000000 1.960060 2.688632 2.937343 2.897857 3.712217 4.311208 1.535117 0.000000 3.304029 3.714634 3.299793 3.744115 2.907716 6.105683 1.549092 2.563643 0.000000 4.283943 3.181834 4.634253 5.138083 3.220153 5.531613 1.566521 2.495576 2.548406 0.000000 3.282098 1.407632 2.799316 4.619872 1.246343 4.056134 1.539588 2.542372 2.519739 2.487218 0.000000 1.909143 3.706563 2.876962 2.881907 5.417870 3.236117 4.273264 3.056545 5.074368 5.412480 4.379670 0.000000 4.274562 1.464376 3.543776 5.893143 2.723024 2.442169 3.779108 4.105916 4.879220 4.480767 2.422827 4.419981 0.000000 4.644922 2.436107 4.163944 6.264848 4.219847 1.264312 4.835331 4.716937 6.045496 5.522334 3.719145 4.126436 1.531638 0.000000 6.031525 3.816660 5.375131 7.630336 5.239496 2.412727 6.237476 6.209338 7.387345 6.865985 4.988542 5.395619 2.584320 1.498088 0.000000 6.854091 4.403857 5.926422 8.453625 5.228393 3.704734 6.736885 6.998028 7.746718 7.328832 5.313345 6.507554 2.965199 2.561064 1.422784 0.000000 6.792194 4.934152 6.324991 8.324072 6.586209 2.837287 7.329678 7.072562 8.538708 7.937333 6.211473 5.783449 3.881458 2.506142 1.422009 2.454701 0.000000 8.184311 5.811117 7.223971 9.764577 6.550834 4.867464 8.144400 8.395083 9.132218 8.704492 6.708780 7.720585 4.375295 3.845639 2.456011 1.410388 2.827722 0.000000 8.132268 6.220640 7.554391 9.652576 7.676014 4.244451 8.638927 8.455623 9.811054 9.219550 7.438166 7.121450 5.039807 3.808568 2.455906 2.830851 1.407873 2.452125 0.000000 8.752367 6.590633 7.949536 10.308097 7.662663 5.085039 8.998810 9.042893 10.077178 9.561883 7.653212 7.989756 5.239865 4.332910 2.835555 2.447884 2.445627 1.414702 1.416429 0.000000 2.442630 3.778685 3.697018 2.729221 4.613373 5.258947 2.208763 1.101599 2.796831 2.831877 3.516882 3.542222 5.205567 5.769280 7.266387 8.091428 8.066126 9.485058 9.461768 10.101157 0.000000 2.475672 2.398346 3.428493 3.619330 4.037555 3.563225 2.206578 1.100199 3.534420 2.766759 2.791824 2.844186 3.763138 4.114390 5.603824 6.521938 6.351116 7.890086 7.747647 8.427875 1.834980 0.000000 4.297785 4.111782 4.002053 4.800506 2.679752 6.686453 2.185083 3.510638 1.102400 2.764706 2.743498 6.033608 5.105757 6.437908 7.676638 7.848175 8.924269 9.197624 10.129092 10.252863 3.806527 4.368058 0.000000 3.667557 4.556949 4.046895 3.693578 3.975552 6.818218 2.188086 2.793948 1.104505 2.800519 3.483761 5.427284 5.831080 6.902536 8.300170 8.747508 9.386795 10.144617 10.698724 11.041752 2.575485 3.820978 1.796359 0.000000 2.871196 3.873931 2.593421 3.211081 3.074156 6.041422 2.201532 2.861482 1.102477 3.520089 2.783440 4.742648 4.881851 5.980486 7.276743 7.626984 8.406292 8.985106 9.654092 9.913721 3.164937 3.863414 1.782197 1.796880 0.000000 5.081787 3.625191 5.142896 5.947527 2.998315 6.154416 2.197094 3.462197 2.775510 1.104086 2.700351 6.312300 4.709499 5.933936 7.159127 7.416666 8.334710 8.753306 9.540209 9.728052 3.839396 3.775049 2.533615 3.145597 3.780762 0.000000 4.602873 4.139943 5.220038 5.138671 4.204479 6.325060 2.203193 2.753450 2.783762 1.104740 3.461064 5.777771 5.506909 6.459704 7.848405 8.383982 8.854828 9.765308 10.169309 10.580433 2.638580 3.141349 3.099659 2.580703 3.812511 1.789230 0.000000 4.577865 2.966676 5.000647 5.606529 3.603752 5.007227 2.226861 2.739205 3.524146 1.104674 2.757763 5.335039 4.199790 5.053044 6.359330 6.908983 7.338658 8.251962 8.611534 9.017798 3.190374 2.550289 3.787444 3.817092 4.390207 1.794483 1.795196 0.000000 2.457465 4.385801 3.780227 2.981702 6.160229 3.891675 4.641302 3.209715 5.459980 5.592929 5.028853 1.099509 5.255192 4.919525 6.205854 7.392345 6.481867 8.597913 7.829194 8.791985 3.395715 2.921203 6.484636 5.613659 5.250875 6.592748 5.776981 5.465627 0.000000 2.467753 3.041015 3.048545 3.784196 5.035219 2.142336 4.192264 3.155637 5.238068 5.205261 4.007206 1.101509 3.582536 3.102461 4.379330 5.550122 4.767275 6.761084 6.135054 7.011891 3.876393 2.649043 6.089117 5.733373 5.020464 6.051389 5.731018 4.954355 1.842992 0.000000 2.429321 4.449590 3.039002 3.107136 5.980602 3.733080 5.093368 3.988003 5.704905 6.356802 5.076580 1.099248 4.934424 4.546318 5.637606 6.708435 5.929169 7.829554 7.174606 8.036677 4.441077 3.901537 6.644263 6.089509 5.184719 7.200895 6.739869 6.347462 1.819829 1.832412 0.000000 5.231761 2.111696 4.501711 6.826767 2.807338 3.222427 4.202325 4.774215 5.306324 4.582450 2.798341 5.455171 1.105983 2.189144 2.813788 2.822172 4.158950 4.155362 5.154831 5.154717 5.847093 4.407809 5.337900 6.269924 5.462133 4.602768 5.666070 4.219461 6.225298 4.588912 6.022598 0.000000 4.263863 2.106326 3.144455 5.809510 2.552111 3.104913 4.030325 4.466321 4.825138 4.975486 2.591959 4.611307 1.108314 2.179415 2.934789 3.019797 4.265527 4.367070 5.304492 5.347144 5.553052 4.355862 4.988620 5.854426 4.618107 5.114101 5.987634 4.912685 5.572974 3.930351 4.926449 1.788920 0.000000 6.639016 4.047619 5.574451 8.222622 4.420190 4.062628 6.212244 6.693895 7.106795 6.794310 4.712767 6.604580 2.601496 2.807864 2.195836 1.095257 3.454933 2.164422 3.925960 3.433063 7.794696 6.349868 7.087164 8.148590 7.007820 6.753591 7.878778 6.486126 7.525149 5.713928 6.854440 2.270595 2.475931 0.000000 6.479806 4.970771 6.263361 7.941012 6.890464 2.478681 7.260601 6.782692 8.523151 7.868854 6.326851 5.229157 4.190491 2.671308 2.166186 3.436724 1.094985 3.922424 2.187914 3.447742 7.699333 5.984253 9.027657 9.280712 8.400688 8.398698 8.698241 7.228986 5.802868 4.230170 5.391623 4.624836 4.680913 4.348828 0.000000 8.908543 6.460962 7.823053 10.475629 6.860233 5.835930 8.692001 9.095589 9.580846 9.223327 7.199034 8.604376 5.003971 4.732148 3.447813 2.174525 3.922792 1.095084 3.444267 2.179283 10.195359 8.664508 9.531743 10.629413 9.431334 9.151688 10.309710 8.830045 9.517572 7.675656 8.701196 4.645713 4.870126 2.486743 5.017480 0.000000 8.825056 7.105253 8.359965 10.291576 8.686631 4.898473 9.501334 9.194979 10.705699 10.071429 8.374396 7.634720 6.011484 4.678999 3.447912 3.926000 2.173519 3.444173 1.095152 2.181069 10.157383 8.433633 11.081108 11.553388 10.539800 10.453284 10.980164 9.418507 8.258984 6.679417 7.636513 6.170866 6.309355 5.021087 2.526118 4.348627 0.000000 9.821146 7.674382 8.986456 11.363393 8.665880 6.156990 10.076630 10.138017 11.135676 10.622805 8.711518 9.031308 6.307843 5.428451 3.931164 3.439479 3.438027 2.179177 2.181801 1.095609 11.196583 9.520898 11.281358 12.112488 10.959046 10.756263 11.649114 10.070692 9.828443 8.066253 9.031976 6.171017 6.373052 4.333569 4.356345 2.508842 2.512515 0.000000 C14H18O5S 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 0 280.2117999999998 AuxInfo=1/0/N:9,10,12,20,18,19,16,17,13,8,15,14,11,7,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:38SOO1O1O1O1CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1s7;s7;s7;s2s5s7;s1;s2;s6s13;s14;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5887298 0.1553896 0.1365049 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= 12880 NPrTT= 64734 LenC2= 11067 LenP2D= 34413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.02D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1316.36274640272 -1316.53185385258 -0.169107449863 -1316.61784054781 -0.085986695229 -1313.21895775895 3.398882788863 -1316.50124328362 -3.282285524676 -1314.42001329989 2.081229983738 -1316.99469692590 -2.574683626017 -1317.06353873165 -0.068841805743 -1317.08759909605 -0.024060364399 -1317.09084893653 -0.003249840487 -1317.09158976221 -0.000740825673 -1317.09169392817 -0.000104165969 -1317.09173461297 -0.000040684793 -1317.09174524506 -0.000010632091 -1317.09172676619 0.000018478866 -1317.09172287704 0.000003889151 -1317.09172768232 -0.000004805282 -1317.09172744002 0.000000242299 -1317.09172779021 -0.000000350189 -1317.09172781170 -0.000000021483 -1317.09172781288 -0.000000001182 -1317.09172781293 -0.000000000050 -1317.09172781296 -0.000000000033 -1317.09172781296 0.000000000004 -1317.09172781 24 1.311658438020e+03 -6.573584269062e+03 2.204288681785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085245. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.62D+02 1.03D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.24D+02 3.52D+00. 114 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 6.51D-01 1.39D-01. 114 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.58D-04 1.66D-03. 77 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 4.28D-08 2.56D-05. 10 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 5.05D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.30D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 546 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.142 2.745 185.994 -12.078 20.810 137.600 447.339 -30.857 366.701 -41.740 86.096 292.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3241.200S 2018-03-29T19:57:47.000+02:00 -88.27467 -18.81708 -18.77896 -18.76769 -18.74712 -18.74408 -10.03703 -10.01525 -9.97677 -9.95590 -9.95035 -9.94284 -9.93906 -9.93688 -9.93376 -9.93265 -9.93235 -9.93190 -9.91113 -9.88754 -7.86703 -5.88683 -5.88510 -5.88400 -1.02102 -0.97434 -0.94814 -0.94103 -0.85594 -0.80526 -0.77761 -0.72751 -0.71004 -0.70313 -0.68825 -0.65898 -0.63213 -0.60627 -0.58023 -0.56931 -0.55994 -0.52061 -0.50563 -0.48396 -0.46366 -0.45664 -0.44657 -0.44047 -0.43110 -0.42731 -0.41380 -0.40989 -0.40625 -0.40537 -0.39992 -0.39397 -0.38996 -0.38248 -0.36791 -0.36632 -0.36075 -0.35168 -0.34440 -0.34072 -0.33646 -0.33145 -0.32498 -0.32078 -0.31468 -0.30944 -0.26956 -0.25513 -0.25282 -0.23753 -0.23187 -0.22830 -0.22461 -0.21858 -0.21594 -0.11721 -0.06441 -0.06388 -0.05124 -0.02721 -0.01476 -0.00943 0.01541 0.03474 0.07060 0.08125 0.08511 0.08854 0.09139 0.10568 0.11051 0.11274 0.11892 0.12533 0.13236 0.14096 0.14368 0.14664 0.14833 0.15964 0.16160 0.16800 0.16936 0.17121 0.17640 0.18735 0.19464 0.19855 0.20759 0.20931 0.21715 0.22916 0.23480 0.24021 0.24889 0.25341 0.26005 0.26372 0.26515 0.26708 0.27909 0.28316 0.29698 0.29879 0.30481 0.31086 0.31650 0.32522 0.33261 0.34776 0.35079 0.35143 0.36035 0.36997 0.37698 0.37713 0.38389 0.38899 0.39722 0.40456 0.41282 0.42560 0.42943 0.43351 0.44851 0.46102 0.47223 0.47799 0.48778 0.49608 0.50597 0.51748 0.52411 0.54086 0.56868 0.57875 0.58716 0.59909 0.61027 0.62031 0.64672 0.65764 0.66539 0.68332 0.69479 0.70637 0.73403 0.74301 0.75575 0.77028 0.77922 0.79282 0.81022 0.83191 0.83651 0.84427 0.86588 0.87755 0.88363 0.90773 0.91111 0.93181 0.93468 0.94431 0.95865 0.96919 0.98192 0.98958 1.02222 1.02839 1.03613 1.05380 1.06619 1.07516 1.08186 1.10218 1.10845 1.13143 1.14966 1.16421 1.17867 1.18934 1.19516 1.24198 1.26423 1.27299 1.29120 1.31501 1.35730 1.40482 1.42444 1.46885 1.53828 1.66467 1.70961 1.79134 5.08853 5.12152 5.18207 7.33203 22.28134 22.40430 22.47311 22.52739 22.54497 22.55490 22.56091 22.57721 22.61127 22.63352 22.65234 22.66339 22.66520 22.74857 41.42218 41.45427 41.52560 41.52751 41.55899 191.56291 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 S O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.948946 -0.280198 -0.564721 -0.566095 -0.218928 -0.235585 0.142892 -0.664335 -0.685598 -0.694521 0.265662 -0.779614 -0.360529 0.112331 0.297526 -0.333375 -0.343709 -0.240840 -0.224361 -0.219287 0.294182 0.291119 0.234583 0.211443 0.270368 0.243388 0.227776 0.227684 0.258048 0.338904 0.282131 0.247179 0.280390 0.247124 0.276339 0.237197 0.238009 0.238474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O O C C C C C C C C C C C C C C 0.948946 -0.280198 -0.564721 -0.566095 -0.218928 -0.235585 0.142892 -0.079034 0.030796 0.004327 0.265662 0.099469 0.167041 0.112331 0.297526 -0.086252 -0.067370 -0.003644 0.013648 0.019188 0.00000 2.17438742e+00 -5.94520897e-01 1.74782463e+00 2.56141619e+02 2.74543409e+00 1.85993644e+02 -1.20778799e+01 2.08100293e+01 1.37600197e+02 -5.2013 -2.3028 0.0015 0.0016 0.0017 10.7660 22.2227 30.0472 49.0178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1517 29.8839 49.0056 57.1820 70.6016 79.2767 94.2244 113.8497 135.2730 156.2143 172.5605 183.8115 200.8698 210.6171 221.4154 230.0393 234.2580 247.0810 261.5251 281.8122 295.7033 319.0592 326.5432 352.9609 374.4534 397.9200 407.1461 414.2453 455.7121 519.5130 559.4222 573.4334 582.1974 602.6365 612.9672 643.6120 693.7702 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