Gaussian 09 GINC-KIMIK2075 CBGUSER 000295761 EM64L-G09RevD.01 18-Apr-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 270.1820999999998 0 1 AuxInfo=1/0/N:21,20,19,16,17,12,13,8,14,9,11,10,15,18,7,3,5,4,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:38OO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;s8;s3s4;s10;s9;s9;s5s11;s1s2s11;s12;s13;s4s5s6;s16s17;s1;s20;s8;s8;s3;s12;s13;s14;s16;s17;s19;s20;s20;s6;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9164.inp" -scrdir="/scratch/" chk=000295761.chk nprocshared=4 mem=3GB #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 000295761 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 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 16 16 17 17 19 20 20 20 21 21 21 15 20 15 8 10 24 10 18 14 18 7 18 33 37 38 9 22 23 12 13 11 14 15 16 25 17 26 27 19 28 19 29 30 21 31 32 34 35 36 1.3758 1.4725 1.2234 1.487 1.363 1.0379 1.3901 1.3753 1.3388 1.4071 1.4138 1.3792 1.0245 1.0322 1.0322 1.5072 1.1172 1.1175 1.4021 1.4025 1.4403 1.4174 1.4468 1.3978 1.0892 1.3975 1.0894 1.1038 1.3986 1.0891 1.3988 1.0891 1.0889 1.513 1.1036 1.1035 1.0965 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 10 10 14 7 7 18 6 6 37 3 3 3 9 9 22 8 8 12 3 3 4 10 10 14 9 9 16 9 9 17 5 5 11 1 1 2 12 12 19 13 13 19 4 4 5 16 16 17 1 1 1 21 21 31 20 20 20 34 34 35 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 10 24 24 18 18 18 33 33 37 38 38 9 22 23 22 23 23 12 13 13 4 11 11 14 15 15 16 25 25 17 26 26 11 27 27 2 11 11 19 28 28 19 29 29 5 6 6 17 30 30 21 31 32 31 32 32 34 35 36 35 36 36 116.3262 122.102 118.0201 119.8777 116.5786 116.1029 124.2749 114.2672 121.4578 109.9105 109.9198 105.3569 109.2355 109.5042 109.5557 111.6378 111.3407 105.4961 120.1071 119.9992 119.8936 117.8036 121.5649 120.6315 117.4538 121.2045 121.3417 119.9339 120.1819 119.8837 119.9455 120.1129 119.941 123.3985 116.8992 119.7022 120.3416 111.9436 127.7148 120.143 119.8594 119.9973 120.1306 119.8709 119.9983 125.8346 118.4974 115.668 119.9516 120.0284 120.0198 103.6463 107.6287 107.5579 113.7696 113.7656 109.9233 111.1947 111.4271 111.4398 107.9617 107.9676 106.6433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 15 15 15 10 10 10 24 24 24 8 8 24 24 18 18 10 10 18 18 14 14 18 18 33 33 7 7 33 33 3 3 22 22 23 23 8 8 13 13 8 8 12 12 3 3 4 4 10 10 15 15 10 10 14 14 9 9 25 25 9 9 26 26 12 12 28 28 13 13 29 29 1 1 1 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 15 15 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 18 18 14 14 18 18 7 7 7 7 18 18 18 18 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 2 11 21 31 32 9 22 23 9 22 23 4 11 4 11 3 11 5 6 11 27 4 6 37 38 37 38 4 5 4 5 12 13 12 13 12 13 16 25 16 25 17 26 17 26 14 15 14 15 5 27 5 27 1 2 1 2 19 28 19 28 19 29 19 29 17 30 17 30 16 30 16 30 34 35 36 34 35 36 34 35 36 0.0408 -179.9753 -179.4762 -58.6554 59.741 -179.7342 57.7244 -57.5279 0.3788 -122.1625 122.5852 0.0074 179.9865 179.8923 -0.1286 -179.9844 0.0363 0.0142 -179.9838 0.0044 -179.9937 -0.0351 179.9629 57.8106 -57.7109 -122.249 122.2295 -0.0231 179.9787 -179.9593 0.0425 -95.1426 84.8047 26.1122 -153.9406 143.7301 -36.3226 -179.5772 0.6783 0.4754 -179.269 179.6309 -0.6444 -0.4217 179.303 179.9583 -0.058 -0.0632 179.9205 0.0423 -179.9597 -179.9415 0.0566 179.911 -0.1065 -0.1059 179.8766 -0.2136 179.982 179.5316 -0.2727 0.1059 179.944 -179.6193 0.2188 -0.1027 -179.9274 179.7014 -0.1233 0.1567 179.9814 -179.6812 0.1435 -179.7908 -59.294 59.6964 63.6287 -175.8746 -56.8842 -63.297 57.1997 176.1901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 228 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= 66195 LenC2= 10885 LenP2D= 34040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.04D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00125 0.00516 0.00636 0.00953 0.01186 0.01421 0.01511 0.01535 0.01655 0.01814 0.01919 0.01963 0.01973 0.02018 0.02073 0.02090 0.02094 0.02105 0.02107 0.02113 0.02114 0.02122 0.02208 0.02342 0.03411 0.03908 0.04324 0.05165 0.05437 0.05610 0.05743 0.05820 0.05925 0.06543 0.10253 0.11079 0.13470 0.13889 0.14653 0.15403 0.15829 0.15952 0.15993 0.16001 0.16004 0.16007 0.16042 0.16062 0.16069 0.16340 0.17019 0.21541 0.21844 0.22000 0.22158 0.22372 0.22754 0.22901 0.23330 0.23819 0.24671 0.24981 0.25201 0.25599 0.26077 0.28140 0.28867 0.31258 0.31961 0.32407 0.32811 0.33266 0.33287 0.33334 0.33407 0.33808 0.33997 0.34162 0.34664 0.34911 0.34912 0.34929 0.34955 0.35421 0.36044 0.37943 0.40868 0.41274 0.41524 0.41738 0.41967 0.42460 0.42934 0.43529 0.43650 0.44553 0.45769 0.45846 0.46194 0.46462 0.48211 0.50724 0.51799 0.54595 0.56709 0.67126 0.72502 RFO step: Lambda=-8.70964742D-09. 1 2 3 0.00228564 0.00000227 0.00000000 0.00000118 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.63755 2.82368 2.40881 2.77657 2.58139 1.95472 2.59742 2.56947 2.55621 2.62520 2.66990 2.60588 1.92838 1.94621 1.94606 2.88655 2.09291 2.08784 2.67636 2.67975 2.74680 2.68710 2.76264 2.67214 2.07415 2.66782 2.07131 2.06735 2.67101 2.07097 2.67445 2.07109 2.07063 2.88216 2.08803 2.08825 2.08873 2.08514 2.08513 2.02429 2.16498 2.10988 2.00833 2.04503 1.99909 2.17813 2.05176 2.05330 1.93460 1.93441 1.92662 1.97847 1.90824 1.85625 1.91121 1.92685 1.87976 2.10042 2.10658 2.07577 2.06685 2.11450 2.10183 2.02881 2.11787 2.13650 2.10586 2.08751 2.08981 2.10374 2.08299 2.09644 2.16900 2.03616 2.07802 2.12111 1.97872 2.18335 2.09578 2.09226 2.09513 2.09828 2.09175 2.09315 2.22259 2.06266 1.99794 2.08691 2.09790 2.09835 1.86062 1.89227 1.89090 1.96582 1.96516 1.88654 1.91484 1.93691 1.93640 1.89096 1.89096 1.89255 0.00198 -3.13999 -3.12069 -1.00002 1.04337 -2.04327 2.10231 0.07724 1.09578 -1.04182 -3.06689 0.01597 -3.12681 -3.12321 0.01719 -3.13989 0.00288 0.00056 -3.13882 0.00135 -3.14057 -0.00268 3.13676 1.06985 -1.07581 -2.07057 2.06696 0.00046 -3.13920 3.14087 0.00122 -2.38770 0.78534 -0.25174 2.92130 1.81505 -1.29510 -3.10309 0.04187 0.00761 -3.13062 3.10577 -0.04236 -0.00482 3.13024 3.13888 -0.00012 -0.00393 3.14026 0.00173 -3.13953 3.14069 -0.00056 -3.14151 -0.00031 0.00284 -3.13915 -0.00493 -3.13913 3.13330 -0.00091 -0.00066 3.14020 -3.13567 0.00520 -0.00065 -3.13658 3.13355 -0.00239 0.00342 3.13936 -3.13745 -0.00151 -3.13833 -1.04923 1.05607 1.07162 -3.12247 -1.01716 -1.06714 1.02196 3.12726 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 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-0.00002 0.00005 0.00009 0.00017 0.00007 0.00015 0.00004 -0.00003 0.00006 -0.00001 -0.00114 -0.00107 -0.00107 -0.00100 -0.00120 -0.00113 0.00004 0.00011 -0.00003 0.00004 -0.00002 -0.00005 0.00005 0.00003 0.00004 0.00003 0.00008 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00008 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00005 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 0.00005 -0.00001 -0.00004 -0.00003 0.00005 -0.00003 -0.00003 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-0.00186 0.00009 0.00014 -0.00017 -0.00012 -0.00001 -0.00006 0.00004 -0.00002 0.00016 -0.00021 -0.00008 -0.00003 -0.00085 -0.00082 -0.00015 -0.00013 0.00038 0.00033 -0.00031 -0.00036 -0.00139 -0.00126 -0.00132 -0.00119 -0.00147 -0.00134 0.00016 0.00010 0.00003 -0.00003 -0.00015 -0.00014 -0.00002 -0.00001 0.00007 0.00011 0.00012 0.00015 -0.00018 0.00020 -0.00021 0.00016 -0.00019 -0.00010 -0.00015 -0.00006 -0.00002 -0.00003 0.00004 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00005 0.00000 0.00005 0.00002 -0.00003 0.00001 -0.00003 0.00035 0.00033 0.00031 0.00028 0.00026 0.00024 0.00029 0.00027 0.00025 2.63755 2.82365 2.40882 2.77656 2.58139 1.95472 2.59740 2.56949 2.55621 2.62519 2.66988 2.60587 1.92838 1.94621 1.94606 2.88656 2.09291 2.08785 2.67640 2.67969 2.74681 2.68710 2.76261 2.67210 2.07415 2.66787 2.07130 2.06735 2.67103 2.07097 2.67442 2.07109 2.07063 2.88217 2.08802 2.08826 2.08873 2.08515 2.08513 2.02431 2.16491 2.10990 2.00837 2.04502 1.99910 2.17812 2.05175 2.05331 1.93459 1.93441 1.92660 1.97842 1.90832 1.85631 1.91121 1.92688 1.87962 2.10033 2.10667 2.07576 2.06683 2.11450 2.10185 2.02880 2.11786 2.13652 2.10587 2.08749 2.08982 2.10373 2.08305 2.09639 2.16901 2.03616 2.07802 2.12111 1.97873 2.18335 2.09578 2.09225 2.09513 2.09829 2.09171 2.09318 2.22259 2.06265 1.99794 2.08691 2.09790 2.09837 1.86063 1.89230 1.89087 1.96585 1.96511 1.88653 1.91487 1.93689 1.93641 1.89094 1.89098 1.89254 0.00183 -3.14006 -3.11991 -0.99918 1.04422 -2.04546 2.10008 0.07511 1.09386 -1.04377 -3.06875 0.01607 -3.12667 -3.12338 0.01707 -3.13990 0.00283 0.00059 -3.13884 0.00151 -3.14078 -0.00276 3.13674 1.06900 -1.07663 -2.07072 2.06683 0.00084 -3.13887 3.14056 0.00086 -2.38909 0.78408 -0.25306 2.92012 1.81358 -1.29644 -3.10292 0.04197 0.00765 -3.13065 3.10561 -0.04250 -0.00484 3.13023 3.13895 -0.00001 -0.00381 3.14041 0.00155 -3.13933 3.14048 -0.00040 3.14149 -0.00041 0.00269 -3.13921 -0.00495 -3.13916 3.13334 -0.00087 -0.00066 3.14020 -3.13568 0.00518 -0.00065 -3.13654 3.13355 -0.00234 0.00343 3.13932 -3.13743 -0.00154 -3.13798 -1.04890 1.05638 1.07190 -3.12220 -1.01693 -1.06685 1.02223 3.12751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.012811 0.002285 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.209634e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 16 16 17 17 19 20 20 20 21 21 21 15 20 15 8 10 24 10 18 14 18 7 18 33 37 38 9 22 23 12 13 11 14 15 16 25 17 26 27 19 28 19 29 30 21 31 32 34 35 36 1.3957 1.4942 1.2747 1.4693 1.366 1.0344 1.3745 1.3597 1.3527 1.3892 1.4129 1.379 1.0205 1.0299 1.0298 1.5275 1.1075 1.1048 1.4163 1.4181 1.4535 1.422 1.4619 1.414 1.0976 1.4118 1.0961 1.094 1.4134 1.0959 1.4153 1.096 1.0957 1.5252 1.1049 1.1051 1.1053 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 8 8 10 10 14 7 7 18 6 6 37 3 3 3 9 9 22 8 8 12 3 3 4 10 10 14 9 9 16 9 9 17 5 5 11 1 1 2 12 12 19 13 13 19 4 4 5 16 16 17 1 1 1 21 21 31 20 20 20 34 34 35 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 10 24 24 18 18 18 33 33 37 38 38 9 22 23 22 23 23 12 13 13 4 11 11 14 15 15 16 25 25 17 26 26 11 27 27 2 11 11 19 28 28 19 29 29 5 6 6 17 30 30 21 31 32 31 32 32 34 35 36 35 36 36 115.9831 124.0442 120.887 115.0686 117.1715 114.5395 124.7978 117.5569 117.6452 110.8443 110.8335 110.387 113.3578 109.3344 106.3552 109.5042 110.4001 107.7026 120.345 120.6982 118.9328 118.422 121.1517 120.4263 116.2424 121.3451 122.4124 120.6571 119.6053 119.7374 120.5353 119.3465 120.1171 124.2748 116.6637 119.0616 121.5308 113.3723 125.0968 120.0794 119.8774 120.0418 120.2227 119.8485 119.9288 127.3451 118.1814 114.4733 119.5714 120.201 120.2268 106.6059 108.4188 108.3407 112.6332 112.5952 108.0907 109.7121 110.9769 110.9477 108.3438 108.3441 108.4351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 15 15 15 10 10 10 24 24 24 8 8 24 24 18 18 10 10 18 18 14 14 18 18 33 33 7 7 33 33 3 3 22 22 23 23 8 8 13 13 8 8 12 12 3 3 4 4 10 10 15 15 10 10 14 14 9 9 25 25 9 9 26 26 12 12 28 28 13 13 29 29 1 1 1 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 15 15 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 18 18 14 14 18 18 7 7 7 7 18 18 18 18 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 2 11 21 31 32 9 22 23 9 22 23 4 11 4 11 3 11 5 6 11 27 4 6 37 38 37 38 4 5 4 5 12 13 12 13 12 13 16 25 16 25 17 26 17 26 14 15 14 15 5 27 5 27 1 2 1 2 19 28 19 28 19 29 19 29 17 30 17 30 16 30 16 30 34 35 36 34 35 36 34 35 0.1137 -179.9081 -178.8024 -57.2972 59.7807 -117.0705 120.4536 4.4257 62.7838 -59.6922 -175.72 0.9151 -179.1531 -178.9468 0.9849 -179.9026 0.1651 0.0319 -179.8411 0.0773 -179.9415 -0.1536 179.7234 61.2979 -61.6395 -118.6348 118.4278 0.0262 -179.8629 179.9588 0.0698 -136.805 44.9967 -14.4234 167.3784 103.9946 -74.2036 -177.7937 2.399 0.4361 -179.3713 177.9473 -2.4271 -0.276 179.3496 179.8444 -0.007 -0.2252 179.9234 0.0989 -179.8818 179.9485 -0.0322 180.0049 -0.0178 0.1628 -179.8599 -0.2824 -179.8591 179.5247 -0.052 -0.0378 179.9205 -179.6606 0.2977 -0.037 -179.713 179.539 -0.137 0.1959 179.8718 -179.7624 -0.0864 -179.8131 -60.1165 60.5084 61.3992 -178.9042 -58.2792 -61.1426 58.554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.1820999999998 AuxInfo=1/0/N:21,20,19,16,17,12,13,8,14,9,11,10,15,18,7,3,5,4,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:38OO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;s8;s3s4;s10;s9;s9;s5s11;s1s2s11;s12;s13;s4s5s6;s16s17;s1;s20;s8;s8;s3;s12;s13;s14;s16;s17;s19;s20;s20;s6;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256113 0.000000 4.263732 2.747819 0.000000 4.796633 4.338621 2.357522 0.000000 4.036166 4.815865 4.185849 2.477352 0.000000 6.195076 6.398370 4.724118 2.367221 2.358703 0.000000 7.306054 7.159075 5.036318 2.831874 3.700304 1.413763 0.000000 5.750400 4.129573 1.487004 2.801846 5.122664 4.992008 4.877152 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0.81418 0.72943 0.70441 0.82036 0.85811 0.96569 0.05769 0.10210 0.24672 1.17435 0.81392 0.75276 0.39980 0.88258 0.79801 0.92540 -0.08972 0.13317 -0.20158 1.17441 0.81398 0.77436 0.29341 0.88451 0.89236 0.76809 -0.00164 0.02669 0.18120 1.17412 0.81401 0.73853 0.43137 0.91034 0.88202 0.89205 -0.12537 -0.02569 0.28048 1.17438 0.81402 0.75417 0.53490 0.89427 0.79672 0.93420 0.10552 0.21700 0.18103 1.17437 0.81402 0.75375 0.53437 0.89664 0.79656 0.93311 0.11943 0.20328 0.16429 1.17445 0.81398 0.76946 0.54941 0.95676 0.90540 0.71098 0.17667 0.08892 0.19581 1.17447 0.81381 0.80094 0.18293 0.82719 0.91908 0.76111 0.07829 0.04803 0.16303 1.17439 0.81412 0.75656 0.50576 0.89383 0.78894 0.93756 0.07557 0.18977 0.08924 1.17439 0.81412 0.75656 0.50582 0.89113 0.79035 0.93878 0.05032 0.20102 0.10370 1.17446 0.81432 0.78511 0.25228 0.87754 0.86523 0.77554 0.27976 0.00798 0.19895 1.17439 0.81414 0.75639 0.52080 0.90792 0.79463 0.91646 0.16401 0.21942 -0.03136 1.17442 0.81419 0.75248 0.59173 0.93978 0.66613 0.97891 0.07528 0.02631 0.20243 1.17419 0.81434 0.72710 0.67514 0.87173 0.92330 0.93739 0.12886 0.20351 0.22936 0.50782 0.26114 0.50720 0.26143 0.46586 0.14495 0.51885 0.23797 0.51860 0.23569 0.50796 0.21828 0.51902 0.24914 0.51898 0.24910 0.51887 0.24671 0.51390 0.26012 0.51402 0.26013 0.48460 0.16936 0.51128 0.27675 0.51049 0.25771 0.51052 0.25777 0.49928 0.20396 0.49929 0.20401 -2.1217 1.0094 -0.0590 2.3503 -118.6825 -117.0339 -116.5196 7.8405 -0.5773 -0.4447 -1.2705 0.3781 0.8924 7.8405 -0.5773 -0.4447 -84.9895 69.5423 -23.9514 23.9789 54.3611 -5.8146 -26.6377 -4.4896 -7.7230 4.3323 -6576.4636 -4079.5154 -369.7097 -324.7506 -88.6940 146.6116 36.4342 -67.2663 17.8107 -1756.8607 -1128.4229 -710.1256 -5.0938 -20.2121 -56.3339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.1820999999998 AuxInfo=1/0/N:21,20,19,16,17,12,13,8,14,9,11,10,15,18,7,3,5,4,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:38OO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;s8;s3s4;s10;s9;s9;s5s11;s1s2s11;s12;s13;s4s5s6;s16s17;s1;s20;s8;s8;s3;s12;s13;s14;s16;s17;s19;s20;s20;s6;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331031 0.000000 4.304423 2.715022 0.000000 4.841755 4.328855 2.354261 0.000000 4.129935 4.878427 4.198387 2.463803 0.000000 6.248874 6.398314 4.703837 2.349754 2.327796 0.000000 7.361500 7.149886 5.019423 2.827661 3.674285 1.412850 0.000000 5.773322 4.052277 1.469296 2.842861 5.153006 5.016455 4.911764 0.000000 6.531276 4.661181 2.504342 3.911979 6.160039 5.961010 5.744103 1.527499 0.000000 3.747807 2.957608 1.366015 1.374495 2.832557 3.592722 4.201704 2.504414 3.571547 0.000000 2.388346 2.430007 2.456232 2.454711 2.453191 4.110327 5.072531 3.834680 4.785312 1.453544 0.000000 7.705451 5.647818 3.701469 5.212868 7.526559 7.205699 6.831373 2.554397 1.416269 4.885620 6.089129 0.000000 6.423116 4.800926 3.001926 4.050574 6.016448 5.912931 5.800082 2.560430 1.418062 3.744732 4.774327 2.441298 0.000000 2.778972 3.711668 3.708556 2.779840 1.352688 3.541172 4.775619 4.945642 5.922986 2.441833 1.421951 7.278652 5.789058 0.000000 1.395730 1.274690 2.921755 3.793667 3.786401 5.572182 6.508092 4.388024 5.167176 2.541809 1.461924 6.335469 5.170781 2.527383 0.000000 8.637853 6.584948 4.879460 6.325804 8.568929 8.218037 7.796391 3.858000 2.459189 6.012605 7.144805 1.414034 2.823440 8.316487 7.317585 0.000000 7.510968 5.869566 4.368486 5.404859 7.274399 7.109123 6.908999 3.859265 2.457275 5.124613 6.058593 2.820600 1.411751 7.045099 6.330858 2.444413 0.000000 4.917314 5.035897 3.579398 1.359703 1.389197 1.378972 2.474149 4.202369 5.220722 2.333435 2.731880 6.543462 5.185164 2.306628 4.193804 7.605166 6.470206 0.000000 8.555386 6.685122 5.152459 6.409985 8.463055 8.179451 7.833973 4.371624 2.844612 6.115553 7.135822 2.449640 2.451004 8.219098 7.319469 1.413436 1.415257 7.577590 0.000000 1.494226 2.729069 5.259323 6.196218 5.623421 7.728940 8.806598 6.687965 7.308239 4.989666 3.758807 8.340258 7.216701 4.273062 2.451152 9.183585 8.171311 6.384357 9.110713 0.000000 2.421047 4.221580 6.627136 7.244329 6.197409 8.458028 9.660831 8.082532 8.731724 6.167274 4.799562 9.814383 8.552544 4.916969 3.719769 10.641710 9.485049 7.189059 10.494535 1.525176 0.000000 6.211740 4.350242 2.112568 3.606362 5.853051 5.721193 5.561483 1.107518 2.165527 3.214980 4.441008 2.634165 3.454248 5.594427 4.836055 4.043644 4.618010 4.932657 4.857222 7.010931 8.441954 0.000000 6.192938 4.785405 2.072131 2.308989 4.764501 4.191584 3.903199 1.104835 2.174959 2.547566 3.997233 3.175752 2.970378 4.851528 4.865697 4.409435 4.261851 3.612732 4.850425 7.275415 8.581820 1.786451 0.000000 3.853020 1.876868 1.034392 3.263154 4.741564 5.586750 6.010448 2.188423 2.899416 2.033063 2.574653 3.929173 3.339844 3.977322 2.472062 5.018227 4.566924 4.365061 5.285721 4.570275 6.021015 2.558595 3.021818 0.000000 8.050746 5.931391 3.989868 5.543740 7.903317 7.539997 7.117214 2.754754 2.178632 5.221739 6.445259 1.097595 3.437021 7.656225 6.667448 2.178051 3.918168 6.896022 3.442060 8.654973 10.151719 2.378139 3.358907 4.198189 0.000000 5.704517 4.404727 2.746252 3.397301 5.102688 5.161524 5.238592 2.758799 2.176196 3.116553 4.011473 3.433562 1.096089 4.893540 4.535933 3.919511 2.178838 4.378860 3.444440 6.615978 7.860192 3.807672 3.000467 3.157379 4.341204 0.000000 2.421102 4.024439 4.616061 3.873723 2.086802 4.410574 5.725336 5.935359 6.871163 3.441964 2.174864 8.216714 6.676922 1.093993 2.751037 9.221501 7.875710 3.298934 9.075150 3.835047 4.170792 6.545192 5.915010 4.712719 8.601242 5.756716 0.000000 9.580227 7.447967 5.814596 7.311284 9.599188 9.190928 8.696317 4.731300 3.449120 7.000041 8.140192 2.178166 3.919327 9.340999 8.257401 1.095908 3.439320 8.609944 2.179396 10.053013 11.532845 4.724737 5.276738 5.905317 2.504392 5.015384 10.246082 0.000000 7.712242 6.298937 5.043093 5.853482 7.463545 7.366260 7.240333 4.734782 3.447840 5.607336 6.387380 3.916564 2.175857 7.250104 6.654692 3.438336 1.095974 6.763503 2.179875 8.360096 9.575325 5.584661 5.057509 5.216658 5.014127 2.507217 8.007118 4.346425 0.000000 9.447409 7.604985 6.218558 7.439056 9.429268 9.127632 8.754094 5.467323 3.940342 7.155840 8.125338 3.443585 3.444301 9.185358 8.260001 2.180958 2.182875 8.565004 1.095732 9.934484 11.290499 5.932253 5.923618 6.306350 4.347733 4.350328 10.010067 2.513275 2.513684 0.000000 2.120596 2.649127 5.236675 6.404531 6.079385 8.077012 9.079252 6.605050 6.999170 5.144619 4.061709 7.976491 6.786700 4.746414 2.697786 8.680452 7.596024 6.721843 8.511135 1.104940 2.200933 6.984644 7.284134 4.460161 8.377490 6.237072 4.432414 9.535770 7.720618 9.260704 0.000000 2.119674 2.683489 5.262067 6.416369 6.074040 8.079431 9.087286 6.627459 7.335737 5.160507 4.070810 8.254983 7.447082 4.742006 2.714582 9.168243 8.443008 6.724902 9.257103 1.105056 2.200553 6.775518 7.279243 4.497257 8.436827 6.968706 4.418907 9.967364 8.758310 10.112512 1.788951 0.000000 6.576037 7.040348 5.593956 3.262428 2.454567 1.020457 2.090807 6.007201 6.945385 4.391736 4.654187 8.209994 6.823193 3.797932 6.091842 9.200870 7.985302 2.061249 9.104883 8.070260 8.633482 6.705642 5.207066 6.419697 8.557022 6.007717 4.475806 10.185299 8.161202 10.028822 8.483949 8.481472 0.000000 3.393921 4.857661 7.423482 8.234571 7.290887 9.536330 10.716480 8.851015 9.428027 7.095422 5.780040 10.426664 9.261692 5.996801 4.581932 11.198243 10.117005 8.250131 11.058359 2.164507 1.105311 9.150547 9.432755 6.720067 10.744020 8.636286 5.274428 12.040050 10.201229 11.808146 2.550313 2.548180 9.731997 0.000000 2.674174 4.658828 6.885366 7.283571 6.032060 8.317333 9.565221 8.341398 9.153608 6.303822 4.903393 10.263005 9.072814 4.826698 4.003427 11.192785 10.107349 7.104794 11.125209 2.179128 1.103409 8.647209 8.753230 6.368699 10.527881 8.357155 3.990336 12.088968 10.252389 11.977367 3.115050 2.550208 8.417161 1.790779 0.000000 2.677011 4.639676 6.867599 7.276021 6.041298 8.318668 9.561055 8.325149 8.887214 6.293209 4.898495 10.041068 8.540094 4.834641 3.993746 10.797219 9.411936 7.105376 10.512947 2.178756 1.103404 8.813407 8.759333 6.343618 10.481119 7.758910 4.009324 11.735848 9.381950 11.267500 2.548585 3.114590 8.423628 1.790778 1.790262 0.000000 7.470133 7.073994 4.820160 2.837281 4.043916 2.022954 1.029889 4.576779 5.164345 4.154751 5.148987 6.236050 5.079962 5.018968 6.533386 7.077598 6.082094 2.783440 7.013453 8.876208 9.801707 5.342064 3.579085 5.819646 6.634876 4.551873 6.007902 7.989701 6.366763 7.886372 9.024006 9.200598 2.765547 10.834026 9.820792 9.658743 0.000000 7.477961 7.081467 4.825093 2.840974 4.046078 2.022766 1.029809 4.572822 5.554211 4.159969 5.155497 6.532097 5.861568 5.023794 6.540789 7.600480 7.031228 2.785296 7.823772 8.884121 9.815117 5.045439 3.526275 5.830204 6.665848 5.441092 6.012760 8.435114 7.506215 8.788624 9.195525 9.040292 2.764373 10.846650 9.681220 9.829693 1.691187 0.000000 0.3314275 0.1861150 0.1294241 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= 234 234 234 234 234 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 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= 66195 LenC2= 10914 LenP2D= 34207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.47D-04 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -966.312810296374 -966.325253688442 -0.012443392068 -966.554971787357 -0.229718098915 -966.520494696512 0.034477090845 -966.643082128548 -0.122587432036 -966.652130459070 -0.009048330522 -966.653101553021 -0.000971093951 -966.653410806605 -0.000309253584 -966.653428383353 -0.000017576749 -966.653540656924 -0.000112273571 -966.653543014019 -0.000002357095 -966.653541759836 0.000001254183 -966.653543886766 -0.000002126930 -966.653543932558 -0.000000045792 -966.653543934818 -0.000000002261 -966.653543934946 -0.000000000128 -966.653543934979 -0.000000000033 -966.653543935025 -0.000000000046 -966.653543935 18 9.625838425642e+02 -5.415980225546e+03 1.906142508546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.34746614e-01 3.97118472e-01 -2.32243088e-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 8 8 7 7 7 7 7 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 0.017245675 -0.001612827 0.000353565 -0.067212563 0.021693479 -0.001675369 -0.009574283 -0.005164607 -0.000385159 0.005482483 0.000956660 0.000146410 0.000854158 -0.025471564 0.000239859 0.004299294 -0.000917711 0.000129533 -0.012028812 -0.000596440 -0.000303822 0.010187891 -0.007461355 0.000330850 0.009442622 -0.008457247 0.000889532 0.004138570 -0.007578178 0.000021405 0.001093088 -0.004208280 0.000102528 0.001114365 -0.001053997 0.005262474 0.002017972 -0.000150924 -0.005376334 0.000458774 0.005573179 -0.000028336 0.044619400 -0.019102323 0.001195195 -0.005540690 0.002434095 0.009585273 -0.003927236 0.003766506 -0.009923652 0.001028320 0.018832563 -0.000183506 -0.009489097 0.004748777 -0.000182572 0.001608226 -0.002187987 0.000029370 0.005884837 0.006292872 0.000055896 -0.000288413 0.004722315 -0.004407580 0.000202804 0.004767215 0.004305761 0.008670950 -0.004880522 0.000275833 0.002445754 -0.002151123 0.003662514 0.002752585 -0.001659641 -0.003646007 -0.005525683 -0.004188412 -0.000087486 -0.002498244 0.000789036 0.003739057 -0.001977760 0.001267817 -0.003875878 -0.004279988 0.001977113 -0.000139786 -0.001143222 0.004235775 0.000951571 -0.001144046 0.004288059 -0.001021557 -0.002592473 0.008653727 -0.000139276 -0.000763616 0.005873204 -0.000059902 -0.000480887 -0.001002804 0.003947957 -0.000373444 -0.001085192 -0.003955992 0.002755884 -0.001013663 -0.004827401 0.002536803 -0.000927598 0.004995029 0.067212563 0.009608297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -966.665429897584 -966.665475380880 -0.000045483296 -966.665483089681 -0.000007708801 -966.665482855123 0.000000234558 -966.665483397174 -0.000000542051 -966.665485337421 -0.000001940246 -966.665485496286 -0.000000158865 -966.665485501121 -0.000000004835 -966.665485501456 -0.000000000335 -966.665485501557 -0.000000000101 -966.665485502 10 9.620805124149e+02 -5.419914566073e+03 1.908400728828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802624 -18.758590 -14.051368 -14.025216 -14.022238 -13.999170 -13.997269 -10.029737 -10.006396 -9.997847 -9.956789 -9.950081 -9.937884 -9.923418 -9.917823 -9.908511 -9.907755 -9.907573 -9.907145 -9.904881 -9.896220 -1.003645 -0.941725 -0.925619 -0.898221 -0.864764 -0.807125 -0.777905 -0.754790 -0.720299 -0.703887 -0.685910 -0.675292 -0.634299 -0.611535 -0.581420 -0.577949 -0.548026 -0.534180 -0.522920 -0.517497 -0.492611 -0.470224 -0.467173 -0.465551 -0.450893 -0.436406 -0.435474 -0.429618 -0.415994 -0.403242 -0.400230 -0.387789 -0.377257 -0.375837 -0.372769 -0.369742 -0.358761 -0.356293 -0.349670 -0.326083 -0.320251 -0.315061 -0.303173 -0.302696 -0.299122 -0.283337 -0.265059 -0.254994 -0.233460 -0.228097 -0.224619 -0.217904 -0.212413 -0.202072 -0.196460 -0.079440 -0.049923 -0.040619 -0.037369 0.000900 0.050005 0.055648 0.082434 0.086424 0.089317 0.095089 0.098972 0.101213 0.107307 0.112719 0.123464 0.130650 0.132561 0.138510 0.139763 0.144850 0.154524 0.156764 0.159463 0.162902 0.165158 0.174870 0.179361 0.184064 0.188825 0.194767 0.199142 0.214035 0.223728 0.226702 0.238179 0.241049 0.249517 0.264660 0.266743 0.270155 0.274417 0.278195 0.280514 0.282595 0.294868 0.299181 0.306105 0.315168 0.317956 0.325435 0.329947 0.335766 0.337670 0.349892 0.355138 0.360303 0.364632 0.369266 0.372428 0.383697 0.385561 0.394462 0.399508 0.407836 0.409864 0.413578 0.423342 0.426657 0.428600 0.433776 0.437399 0.448862 0.459979 0.469133 0.477086 0.484883 0.494622 0.496789 0.499276 0.519906 0.529747 0.535271 0.541361 0.561896 0.572202 0.592040 0.604757 0.616183 0.620096 0.629758 0.637440 0.656683 0.658801 0.685400 0.702669 0.714286 0.721033 0.723265 0.738985 0.751594 0.757080 0.800427 0.811523 0.828051 0.838750 0.860138 0.875793 0.880095 0.890263 0.905780 0.920490 0.932232 0.936098 0.943215 0.953048 0.959645 0.978151 0.990255 0.998234 1.013395 1.041881 1.046963 1.064294 1.076995 1.080884 1.084075 1.109468 1.130775 1.147194 1.166762 1.179882 1.212688 1.229062 1.263659 1.277378 1.291874 1.306658 1.338782 1.372097 1.399991 1.444978 1.480298 1.506044 1.574922 1.690222 1.769630 22.293349 22.337531 22.440300 22.493322 22.530507 22.555491 22.574058 22.598750 22.616554 22.627345 22.657426 22.682727 22.713833 22.774792 31.404078 31.466109 31.511962 31.540537 31.576168 41.520251 41.560702 29.115678 29.117379 22.046724 22.044457 22.050407 22.045415 22.045974 15.956270 15.956887 15.956120 15.959766 15.954406 15.957164 15.952340 15.955622 15.955970 15.955544 15.955278 15.956345 15.954721 15.956562 2.462897 1.886010 2.735841 1.947652 1.939046 2.073526 1.530885 1.828098 1.777678 1.570096 1.686016 1.607703 1.663609 1.753778 1.706251 1.612769 1.436613 1.502766 1.488198 1.747755 1.562776 1.606768 1.149118 1.299839 1.498695 1.730799 1.165918 1.617909 1.374724 1.627499 1.217160 1.769228 1.416728 1.281435 1.261811 1.366978 1.503923 1.336250 1.274781 1.242261 1.098086 1.256475 2.060349 1.434869 1.378063 1.461271 2.015461 2.244262 2.072074 1.166990 1.637218 1.761266 1.717541 1.880245 1.745271 1.965580 1.836073 1.383340 1.477180 2.141265 1.842061 1.995310 1.635846 1.346425 1.583153 1.218008 1.936117 1.301193 1.489366 1.404354 1.897250 1.129926 1.399834 1.334765 1.281872 1.332091 1.442566 1.349819 1.266380 1.115946 1.577115 1.788343 1.427732 1.869960 1.206055 1.878107 1.802486 0.977495 1.455060 1.979028 1.255639 1.199984 1.324838 1.804499 1.200836 1.473894 1.601859 1.293179 1.715289 1.431227 1.557470 1.397313 1.762084 1.563244 1.832859 1.394587 1.617732 1.623251 1.587660 1.709239 1.914249 2.395515 2.248190 2.093169 1.964004 1.769187 1.916553 1.959228 1.953303 1.910380 2.004188 1.874552 2.181087 2.071504 2.231683 1.864860 2.559518 2.307490 2.527810 2.293542 2.167130 1.846641 1.912706 1.904473 1.857197 2.392927 2.254519 2.055836 2.067188 3.031966 2.526224 2.144335 1.964203 2.025960 2.680052 2.619467 2.342730 2.139845 2.174306 2.457149 2.631524 2.375550 2.421017 2.384796 2.461024 2.727168 2.297210 2.500373 2.634988 2.523968 2.733002 2.959501 2.752716 2.707450 2.686972 2.913723 2.878460 2.786758 2.724705 3.113911 2.963286 3.069046 2.775265 2.880629 2.911424 2.929915 3.016477 2.786268 2.472451 2.742080 2.670181 2.708576 2.744503 2.717250 2.653025 2.868163 2.683157 3.025626 2.839681 2.881495 2.796937 3.119547 3.098553 3.142867 2.918123 3.516362 3.794348 2.988708 3.846324 4.050594 5.056027 5.387056 57.409353 57.408134 57.400697 57.404748 57.410531 57.406196 57.400799 57.397205 57.401305 57.389206 57.385886 57.396221 57.389974 57.381480 80.090954 80.052313 80.070843 80.072338 80.071435 105.848647 105.839943 9.620805124149D+02 PT11058.700S 2018-04-18T05:18:33.000+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 O O N N N N N 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 -0.282748 -0.289025 -0.402371 -0.137416 -0.059141 -0.336092 -0.498245 -0.472994 0.411306 0.192625 0.028134 -0.406218 -0.389833 -0.341834 0.231118 -0.225740 -0.226202 -0.031171 -0.236805 -0.221672 -0.684925 0.231043 0.231370 0.389188 0.243183 0.245709 0.273765 0.231842 0.231917 0.234416 0.225982 0.225849 0.346037 0.211976 0.231802 0.231712 0.296762 0.296695 0.00000 -13.99917 -13.99727 -10.02974 -10.00640 -9.99785 -9.95679 -9.95008 -9.93788 -9.92342 -9.91782 -9.90851 -9.90775 -9.90757 -9.90715 -9.90488 -9.89622 -1.00364 -0.94172 -0.92562 -0.89822 -0.86476 -0.80713 -0.77790 -0.75479 -0.72030 -0.70389 -0.68591 -0.67529 -0.63430 -0.61153 -0.58142 -0.57795 -0.54803 -0.53418 -0.52292 -0.51750 -0.49261 -0.47022 -0.46717 -0.46555 -0.45089 -0.43641 -0.43547 -0.42962 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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 O O N N N N N 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 -0.287190 -0.322804 -0.384950 -0.129365 -0.066650 -0.336915 -0.507693 -0.540451 0.499291 0.218993 0.037531 -0.445806 -0.367543 -0.348881 0.230253 -0.217714 -0.230155 -0.025233 -0.242596 -0.219366 -0.673824 0.226815 0.263701 0.365158 0.229956 0.245576 0.275372 0.226052 0.226037 0.228989 0.228923 0.227555 0.342313 0.211907 0.230494 0.230473 0.301731 0.300018 0.00000 -4.38333710e-01 3.74827878e-01 2.21301629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1141 0.9527 0.5625 1.5701 -116.8119 -116.9790 -117.0321 11.2685 0.6124 -4.5014 0.1291 -0.0380 -0.0911 11.2685 0.6124 -4.5014 -70.5687 76.2651 -21.8204 49.6071 34.5260 0.3830 -24.9861 -8.3933 -0.1987 6.3874 -6007.7508 -3915.4010 -575.4573 -525.2290 84.4726 -304.7779 -170.8179 70.2497 -116.2746 -1667.6362 -1092.6631 -753.1910 -47.3182 31.8071 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09 GINC-KIMIK2026 CBGUSER 000295761 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H17N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.1820999999998 0 1 AuxInfo=1/0/N:21,20,19,16,17,12,13,8,14,9,11,10,15,18,7,3,5,4,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:38OO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;s8;s3s4;s10;s9;s9;s5s11;s1s2s11;s12;s13;s4s5s6;s16s17;s1;s20;s8;s8;s3;s12;s13;s14;s16;s17;s19;s20;s20;s6;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11645.inp" -scrdir="/scratch/" chk=000295761-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 000295761 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 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000035 0.083302 0.028072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.435448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1582.7678168046 244 572 244 76 76 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 0 270.1820999999998 AuxInfo=1/0/N:21,20,19,16,17,12,13,8,14,9,11,10,15,18,7,3,5,4,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:38OO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;s8;s3s4;s10;s9;s9;s5s11;s1s2s11;s12;s13;s4s5s6;s16s17;s1;s20;s8;s8;s3;s12;s13;s14;s16;s17;s19;s20;s20;s6;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331032 0.000000 4.304423 2.715021 0.000000 4.841755 4.328855 2.354262 0.000000 4.129935 4.878427 4.198387 2.463803 0.000000 6.248874 6.398314 4.703838 2.349753 2.327796 0.000000 7.361501 7.149886 5.019423 2.827661 3.674285 1.412851 0.000000 5.773322 4.052276 1.469297 2.842862 5.153007 5.016455 4.911764 0.000000 6.531277 4.661181 2.504343 3.911980 6.160039 5.961010 5.744103 1.527499 0.000000 3.747808 2.957607 1.366015 1.374495 2.832557 3.592722 4.201704 2.504414 3.571547 0.000000 2.388346 2.430007 2.456232 2.454711 2.453191 4.110327 5.072532 3.834680 4.785312 1.453544 0.000000 7.705452 5.647817 3.701470 5.212868 7.526559 7.205699 6.831373 2.554397 1.416269 4.885620 6.089129 0.000000 6.423117 4.800925 3.001926 4.050574 6.016449 5.912931 5.800082 2.560429 1.418062 3.744732 4.774328 2.441298 0.000000 2.778971 3.711668 3.708555 2.779840 1.352688 3.541172 4.775619 4.945643 5.922987 2.441833 1.421951 7.278652 5.789058 0.000000 1.395730 1.274690 2.921754 3.793667 3.786401 5.572182 6.508092 4.388024 5.167177 2.541809 1.461924 6.335468 5.170781 2.527383 0.000000 8.637854 6.584948 4.879461 6.325804 8.568930 8.218037 7.796391 3.858000 2.459189 6.012605 7.144805 1.414033 2.823441 8.316488 7.317586 0.000000 7.510968 5.869565 4.368486 5.404859 7.274399 7.109123 6.908998 3.859264 2.457274 5.124612 6.058592 2.820599 1.411751 7.045098 6.330858 2.444413 0.000000 4.917314 5.035897 3.579398 1.359702 1.389198 1.378972 2.474148 4.202369 5.220722 2.333435 2.731880 6.543462 5.185164 2.306629 4.193804 7.605167 6.470206 0.000000 8.555386 6.685121 5.152459 6.409985 8.463055 8.179451 7.833972 4.371623 2.844612 6.115552 7.135821 2.449640 2.451004 8.219097 7.319468 1.413437 1.415257 7.577590 0.000000 1.494226 2.729069 5.259322 6.196218 5.623421 7.728940 8.806598 6.687966 7.308240 4.989666 3.758807 8.340258 7.216701 4.273062 2.451152 9.183585 8.171311 6.384357 9.110713 0.000000 2.421047 4.221580 6.627135 7.244329 6.197409 8.458028 9.660831 8.082533 8.731724 6.167274 4.799562 9.814382 8.552544 4.916968 3.719768 10.641710 9.485049 7.189059 10.494535 1.525176 0.000000 6.211740 4.350241 2.112568 3.606362 5.853051 5.721193 5.561483 1.107518 2.165527 3.214980 4.441008 2.634166 3.454248 5.594427 4.836055 4.043644 4.618010 4.932657 4.857222 7.010930 8.441954 0.000000 6.192938 4.785405 2.072132 2.308989 4.764502 4.191584 3.903199 1.104835 2.174959 2.547566 3.997233 3.175752 2.970378 4.851529 4.865698 4.409436 4.261851 3.612732 4.850424 7.275416 8.581820 1.786451 0.000000 3.853021 1.876868 1.034392 3.263155 4.741564 5.586751 6.010448 2.188424 2.899416 2.033063 2.574653 3.929173 3.339844 3.977322 2.472062 5.018228 4.566924 4.365061 5.285721 4.570274 6.021015 2.558595 3.021819 0.000000 8.050746 5.931390 3.989868 5.543740 7.903316 7.539997 7.117214 2.754754 2.178632 5.221738 6.445258 1.097595 3.437021 7.656224 6.667447 2.178050 3.918168 6.896022 3.442060 8.654972 10.151718 2.378139 3.358906 4.198188 0.000000 5.704517 4.404726 2.746252 3.397301 5.102688 5.161524 5.238591 2.758799 2.176196 3.116553 4.011473 3.433562 1.096090 4.893540 4.535934 3.919512 2.178838 4.378861 3.444440 6.615978 7.860192 3.807673 3.000467 3.157380 4.341204 0.000000 2.421102 4.024440 4.616061 3.873723 2.086802 4.410574 5.725337 5.935360 6.871164 3.441965 2.174865 8.216714 6.676922 1.093994 2.751037 9.221502 7.875710 3.298935 9.075150 3.835046 4.170792 6.545192 5.915011 4.712719 8.601242 5.756716 0.000000 9.580228 7.447967 5.814596 7.311284 9.599188 9.190928 8.696317 4.731300 3.449120 7.000041 8.140192 2.178166 3.919327 9.340999 8.257401 1.095907 3.439320 8.609944 2.179397 10.053013 11.532845 4.724738 5.276737 5.905317 2.504392 5.015384 10.246083 0.000000 7.712242 6.298937 5.043092 5.853482 7.463545 7.366260 7.240333 4.734781 3.447840 5.607335 6.387380 3.916563 2.175856 7.250103 6.654692 3.438336 1.095974 6.763503 2.179874 8.360096 9.575325 5.584660 5.057509 5.216658 5.014126 2.507217 8.007118 4.346425 0.000000 9.447410 7.604985 6.218558 7.439057 9.429268 9.127632 8.754094 5.467323 3.940342 7.155839 8.125338 3.443585 3.444301 9.185359 8.260001 2.180958 2.182876 8.565004 1.095732 9.934484 11.290499 5.932254 5.923618 6.306350 4.347733 4.350328 10.010068 2.513275 2.513684 0.000000 2.120595 2.649127 5.236674 6.404531 6.079384 8.077012 9.079252 6.605050 6.999171 5.144619 4.061708 7.976491 6.786700 4.746413 2.697786 8.680452 7.596024 6.721843 8.511135 1.104939 2.200932 6.984643 7.284134 4.460161 8.377490 6.237072 4.432414 9.535771 7.720618 9.260704 0.000000 2.119675 2.683490 5.262066 6.416369 6.074041 8.079431 9.087286 6.627460 7.335738 5.160507 4.070810 8.254983 7.447082 4.742006 2.714583 9.168244 8.443008 6.724903 9.257102 1.105056 2.200553 6.775517 7.279243 4.497257 8.436826 6.968706 4.418908 9.967364 8.758309 10.112512 1.788950 0.000000 6.576038 7.040348 5.593957 3.262428 2.454568 1.020457 2.090807 6.007202 6.945386 4.391737 4.654188 8.209995 6.823194 3.797933 6.091843 9.200871 7.985302 2.061249 9.104883 8.070260 8.633482 6.705643 5.207066 6.419697 8.557022 6.007717 4.475806 10.185299 8.161202 10.028822 8.483949 8.481473 0.000000 3.393920 4.857661 7.423480 8.234571 7.290887 9.536330 10.716479 8.851015 9.428027 7.095422 5.780040 10.426663 9.261692 5.996801 4.581931 11.198243 10.117004 8.250131 11.058358 2.164506 1.105311 9.150546 9.432755 6.720066 10.744019 8.636286 5.274428 12.040049 10.201228 11.808145 2.550312 2.548180 9.731997 0.000000 2.674174 4.658828 6.885365 7.283571 6.032060 8.317333 9.565221 8.341398 9.153608 6.303822 4.903393 10.263005 9.072814 4.826698 4.003427 11.192785 10.107349 7.104794 11.125209 2.179128 1.103409 8.647209 8.753230 6.368699 10.527880 8.357155 3.990335 12.088968 10.252389 11.977367 3.115050 2.550209 8.417161 1.790779 0.000000 2.677011 4.639676 6.867598 7.276021 6.041298 8.318667 9.561055 8.325149 8.887215 6.293209 4.898495 10.041068 8.540094 4.834640 3.993746 10.797219 9.411936 7.105376 10.512946 2.178756 1.103404 8.813407 8.759333 6.343618 10.481118 7.758910 4.009324 11.735848 9.381950 11.267500 2.548585 3.114590 8.423628 1.790778 1.790261 0.000000 7.470133 7.073994 4.820160 2.837281 4.043917 2.022954 1.029889 4.576779 5.164344 4.154751 5.148987 6.236050 5.079961 5.018968 6.533386 7.077598 6.082093 2.783440 7.013452 8.876208 9.801707 5.342064 3.579085 5.819646 6.634875 4.551873 6.007902 7.989701 6.366763 7.886372 9.024006 9.200598 2.765547 10.834026 9.820792 9.658743 0.000000 7.477962 7.081467 4.825094 2.840974 4.046078 2.022766 1.029809 4.572822 5.554211 4.159969 5.155497 6.532098 5.861568 5.023795 6.540790 7.600480 7.031228 2.785296 7.823773 8.884121 9.815117 5.045440 3.526275 5.830204 6.665848 5.441093 6.012761 8.435115 7.506215 8.788625 9.195525 9.040292 2.764373 10.846650 9.681220 9.829693 1.691187 0.000000 C14H17N5O2 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 0 270.1820999999998 AuxInfo=1/0/N:21,20,19,16,17,12,13,8,14,9,11,10,15,18,7,3,5,4,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:38OO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;s8;s3s4;s10;s9;s9;s5s11;s1s2s11;s12;s13;s4s5s6;s16s17;s1;s20;s8;s8;s3;s12;s13;s14;s16;s17;s19;s20;s20;s6;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3314275 0.1861150 0.1294241 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= 66195 LenC2= 10914 LenP2D= 34207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.47D-04 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -966.330582382563 -966.312720478698 0.017861903865 -966.535850344802 -0.223129866105 -966.461366225115 0.074484119688 -966.646205715538 -0.184839490423 -966.663322244029 -0.017116528491 -966.664874172940 -0.001551928911 -966.665430900952 -0.000556728013 -966.665459185326 -0.000028284373 -966.665461952689 -0.000002767364 -966.665458922483 0.000003030207 -966.665459106541 -0.000000184058 -966.665459343456 -0.000000236915 -966.665459516142 -0.000000172686 -966.665459548784 -0.000000032642 -966.665459550980 -0.000000002197 -966.665459551026 -0.000000000046 -966.665459551043 -0.000000000016 -966.665459551051 -0.000000000009 -966.665459551 19 9.620807491482e+02 -5.419915189313e+03 1.908401163809e+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= 1.28D-14 1.00D-09 XBig12= 5.78D+02 1.61D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.92D+02 2.42D+00. 114 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 8.06D-01 8.31D-02. 114 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 4.74D-04 2.08D-03. 87 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 7.89D-08 3.45D-05. 14 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.15D-11 2.19D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.82D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.072 5.307 227.987 14.447 8.047 144.823 407.081 41.168 451.105 47.626 42.796 282.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3094.200S 2018-04-18T05:31:32.000+02:00 -18.80262 -18.75859 -14.05135 -14.02521 -14.02223 -13.99916 -13.99727 -10.02974 -10.00639 -9.99783 -9.95679 -9.95008 -9.93788 -9.92341 -9.91782 -9.90851 -9.90775 -9.90757 -9.90714 -9.90488 -9.89622 -1.00364 -0.94172 -0.92562 -0.89821 -0.86476 -0.80712 -0.77790 -0.75478 -0.72029 -0.70389 -0.68591 -0.67529 -0.63430 -0.61153 -0.58142 -0.57795 -0.54803 -0.53418 -0.52292 -0.51749 -0.49261 -0.47022 -0.46717 -0.46554 -0.45089 -0.43640 -0.43547 -0.42961 -0.41599 -0.40324 -0.40023 -0.38779 -0.37725 -0.37584 -0.37277 -0.36974 -0.35876 -0.35629 -0.34967 -0.32608 -0.32025 -0.31506 -0.30317 -0.30269 -0.29912 -0.28333 -0.26506 -0.25500 -0.23346 -0.22810 -0.22462 -0.21790 -0.21240 -0.20207 -0.19645 -0.07944 -0.04992 -0.04061 -0.03737 0.00090 0.05001 0.05565 0.08244 0.08642 0.08932 0.09509 0.09898 0.10122 0.10731 0.11272 0.12347 0.13065 0.13257 0.13851 0.13977 0.14485 0.15453 0.15677 0.15947 0.16290 0.16516 0.17487 0.17937 0.18406 0.18882 0.19477 0.19914 0.21402 0.22375 0.22671 0.23820 0.24106 0.24954 0.26467 0.26676 0.27015 0.27442 0.27821 0.28052 0.28261 0.29488 0.29921 0.30611 0.31521 0.31800 0.32544 0.32995 0.33580 0.33765 0.34993 0.35515 0.36032 0.36463 0.36927 0.37246 0.38370 0.38556 0.39449 0.39958 0.40785 0.40992 0.41357 0.42336 0.42670 0.42862 0.43379 0.43740 0.44888 0.45998 0.46915 0.47710 0.48488 0.49463 0.49682 0.49926 0.51994 0.52976 0.53526 0.54140 0.56191 0.57223 0.59207 0.60476 0.61621 0.62011 0.62977 0.63746 0.65668 0.65881 0.68541 0.70269 0.71431 0.72104 0.72327 0.73900 0.75162 0.75709 0.80043 0.81154 0.82807 0.83876 0.86013 0.87578 0.88010 0.89028 0.90578 0.92049 0.93225 0.93611 0.94321 0.95305 0.95964 0.97815 0.99026 0.99826 1.01344 1.04189 1.04695 1.06430 1.07700 1.08089 1.08408 1.10948 1.13080 1.14720 1.16676 1.17989 1.21271 1.22906 1.26366 1.27739 1.29189 1.30668 1.33881 1.37214 1.39999 1.44499 1.48032 1.50605 1.57498 1.69022 1.76963 22.29335 22.33754 22.44031 22.49332 22.53051 22.55549 22.57406 22.59875 22.61656 22.62734 22.65743 22.68273 22.71384 22.77479 31.40408 31.46612 31.51197 31.54054 31.57618 41.52025 41.56070 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 O O N N N N N 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 -0.287182 -0.322777 -0.384944 -0.129396 -0.066669 -0.336956 -0.507702 -0.540500 0.499382 0.219062 0.037591 -0.445892 -0.367519 -0.348897 0.230147 -0.217669 -0.230189 -0.025141 -0.242629 -0.219376 -0.673817 0.226820 0.263698 0.365143 0.229969 0.245535 0.275390 0.226043 0.226054 0.229013 0.228930 0.227559 0.342297 0.211905 0.230493 0.230476 0.301726 0.300022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N N C C C C C C C C C C C C C C -0.287182 -0.322777 -0.019801 -0.129396 -0.066669 0.005342 0.094045 -0.049982 0.499382 0.219062 0.037591 -0.215923 -0.121984 -0.073507 0.230147 0.008374 -0.004135 -0.025141 -0.013616 0.237113 -0.000943 0.00000 -2.49447764e-01 -5.38101800e-01 -1.73388532e-01 2.50072276e+02 5.30690478e+00 2.27986768e+02 1.44473129e+01 8.04710626e+00 1.44823035e+02 -6.8450 -0.0007 -0.0006 -0.0003 0.8529 4.4224 8.9277 20.8588 22.8471 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 8.0304 20.7891 22.8164 41.0942 52.1398 86.9940 94.0268 110.7449 130.9053 135.1457 165.3447 184.7694 190.3258 220.0532 232.8582 243.0790 271.0953 285.8628 299.5547 344.2363 372.2511 404.1955 430.0858 455.7547 463.6599 512.4238 561.9691 580.4395 595.3050 609.2371 617.2227 669.1688 672.8414 704.2258 725.2859 727.1312 750.5926 784.4603 784.7213 795.7308 798.3225 803.9803 840.2275 842.0379 856.3024 908.1754 950.5735 960.8724 977.4051 990.2871 995.3702 1004.0112 1025.3918 1029.9888 1060.2527 1079.5360 1095.6400 1112.5500 1135.7593 1172.1057 1175.3610 1187.1889 1210.7110 1213.3128 1246.0064 1247.5444 1268.9066 1286.4243 1290.4642 1314.3751 1334.1067 1350.0029 1366.5859 1385.9521 1397.8619 1400.1900 1416.9223 1441.5045 1461.2836 1462.8967 1474.0305 1474.8826 1485.4925 1487.1090 1503.0030 1551.0095 1585.8021 1597.1332 1601.4003 1615.5517 1681.0753 2986.8154 2995.8878 3010.4227 3050.2978 3068.6611 3092.7653 3107.6238 3114.0605 3124.5366 3136.5015 3147.2184 3162.9144 3163.5728 3334.1394 3391.7429 3505.7516 3570.0059 4.3881 4.3816 3.4492 3.8000 3.5936 4.4115 4.8185 3.3201 4.0905 1.9676 4.6748 3.3259 1.8330 4.4028 3.9694 1.2653 4.2933 5.2535 6.2045 3.4238 7.1759 2.8145 3.4626 3.6745 3.7947 5.2431 5.8478 4.5641 1.1021 5.5801 6.2024 5.8504 9.8988 1.8871 3.0735 7.9940 1.8124 4.6870 5.4702 2.3165 1.1142 3.2115 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