Gaussian 09 GINC-KIMIK2068 CBGUSER 000264062 EM64L-G09RevD.01 6-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 270.24169999999987 0 1 AuxInfo=1/0/N:19,20,13,15,16,17,18,12,14,11,7,8,6,9,10,5,4,2,3,1/E:(1,2)(4,5)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41SOON2CC3CC3C3C3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s1s5;s6;s4s6;s1s4;s8s10;s6;s8;s9;s2;s3;s12;s14s17;s15;s16;s5;s7;s7;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17943.inp" -scrdir="/scratch/" chk=000264062.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 000264062 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 7 10 5 15 5 16 9 10 7 21 8 9 12 22 23 11 13 14 11 24 17 25 26 27 28 18 29 19 30 31 20 32 33 18 34 35 36 37 38 39 40 41 1.8098 1.7602 1.4305 1.457 1.4196 1.4575 1.3943 1.3276 1.522 1.1113 1.4428 1.4252 1.4275 1.1073 1.1116 1.3781 1.4918 1.4327 1.4276 1.0885 1.3739 1.0894 1.1005 1.0993 1.1005 1.3716 1.0908 1.517 1.1035 1.1049 1.5182 1.1038 1.1044 1.4251 1.0885 1.09 1.0949 1.0978 1.0991 1.0949 1.0964 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 5 5 9 2 2 2 3 3 7 8 8 9 1 1 1 5 5 22 6 6 11 4 4 6 1 1 4 8 8 10 6 6 17 8 8 8 26 26 27 9 9 18 2 2 2 19 19 30 3 3 3 20 20 32 12 12 18 14 14 17 15 15 15 36 36 37 16 16 16 39 39 40 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 15 16 10 3 7 21 7 21 21 9 12 12 5 22 23 22 23 23 11 13 13 6 14 14 4 11 11 10 24 24 17 25 25 26 27 28 27 28 28 18 29 29 19 30 31 30 31 31 20 32 33 32 33 33 18 34 34 17 35 35 36 37 38 37 38 38 39 40 41 40 41 41 104.9705 114.8848 117.3592 117.616 109.884 103.7807 112.2583 113.5746 102.2907 115.2573 118.1216 123.6284 118.25 104.5299 111.2465 112.3765 112.3334 111.5665 104.9773 119.1523 120.2764 120.5714 121.9062 117.921 120.1728 119.1743 116.1726 124.6531 118.5508 121.6196 119.8296 120.7592 118.9579 120.2829 111.3689 112.705 111.3615 106.7958 107.5213 106.7839 119.6981 118.2214 122.0805 104.1656 107.7124 108.7272 112.7247 112.9121 110.2293 104.5485 106.6804 109.4234 112.5264 112.8121 110.4651 120.5736 120.7717 118.6547 120.5463 120.734 118.7197 111.5011 111.2434 110.924 108.305 108.1883 106.4846 111.4144 111.5838 110.6376 108.3031 108.052 106.6591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 15 15 15 5 5 5 16 16 16 5 5 5 10 10 9 9 2 2 2 3 3 3 21 21 21 9 9 12 12 8 8 12 12 8 8 9 9 6 6 13 13 6 6 6 11 11 11 4 4 6 6 1 1 4 4 6 6 25 25 9 9 29 29 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 12 12 34 34 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 7 7 7 10 10 5 5 5 15 15 15 5 5 5 16 16 16 9 9 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 5 22 23 4 11 3 7 21 19 30 31 2 7 21 20 32 33 6 14 1 11 1 22 23 1 22 23 1 22 23 11 13 11 13 4 14 4 14 17 25 17 25 10 24 10 24 26 27 28 26 27 28 18 29 18 29 8 24 8 24 18 34 18 34 17 35 17 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 14 35 14 35 152.0693 -86.4677 30.9149 -0.5938 179.3968 -65.5427 172.6806 47.575 169.161 -70.9147 48.5278 -52.5684 63.1658 -171.9775 151.0092 -89.5878 29.929 0.0019 -179.9742 179.9744 -0.0154 165.3261 44.5833 -72.9846 46.0439 -74.6988 167.7332 -71.516 167.7413 50.1733 -0.0402 179.9523 179.9691 -0.0385 0.0254 -179.999 -179.9833 -0.0078 179.9913 -0.008 0.0006 -179.9987 0.0283 179.9764 -179.9641 -0.016 60.017 -179.9782 -59.994 -119.9906 0.0142 119.9984 179.984 0.017 0.0075 -179.9595 -179.9901 0.0608 0.0 -179.9491 0.0069 -179.9974 -179.9938 0.0019 0.0 -179.9943 179.9657 -0.0286 175.901 -63.0804 55.2512 59.4202 -179.5612 -61.2296 -66.3127 54.7059 173.0374 170.5449 -68.2624 50.3203 55.1616 176.3543 -65.063 -70.6474 50.5453 169.128 -0.0073 179.9872 179.997 -0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11408 LenP2D= 35040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.85D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00367 0.00456 0.00561 0.00631 0.00775 0.00863 0.01155 0.01364 0.01423 0.01531 0.01655 0.01699 0.01875 0.01902 0.01960 0.01994 0.02063 0.02094 0.02102 0.02165 0.02241 0.02322 0.03466 0.04790 0.05152 0.05403 0.05535 0.05555 0.05666 0.05703 0.05725 0.05732 0.05762 0.05952 0.06874 0.07243 0.07254 0.09735 0.10857 0.11098 0.11191 0.13325 0.13431 0.13572 0.14373 0.15967 0.15976 0.15986 0.15999 0.16000 0.16000 0.16001 0.16003 0.16009 0.16017 0.16037 0.16076 0.16104 0.18679 0.20146 0.21076 0.21763 0.22003 0.22355 0.22670 0.22883 0.23818 0.24354 0.24673 0.24799 0.24997 0.25101 0.25415 0.27563 0.28633 0.30660 0.30704 0.31694 0.32298 0.32741 0.33122 0.33226 0.33276 0.33304 0.33363 0.33524 0.33639 0.33648 0.33740 0.33767 0.33826 0.33969 0.34224 0.34255 0.34345 0.34725 0.34828 0.34891 0.34987 0.35032 0.36395 0.37112 0.37654 0.38491 0.38964 0.39432 0.40223 0.40888 0.41285 0.42954 0.43682 0.45259 0.48398 0.49012 0.49970 0.57842 RFO step: Lambda=-3.02277410D-08. 1 2 0.00115394 0.00000069 0.00000024 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 3.55250 3.46011 2.76521 2.79807 2.75021 2.79749 2.62999 2.52519 2.90379 2.09053 2.74078 2.73702 2.70307 2.08158 2.07915 2.63591 2.86202 2.70108 2.71470 2.06895 2.64509 2.06971 2.09065 2.08309 2.09052 2.64330 2.06808 2.88668 2.10010 2.09370 2.88829 2.09748 2.09455 2.69955 2.07013 2.07046 2.08914 2.08605 2.08596 2.08944 2.08620 2.08574 1.75612 1.97374 2.01468 2.05568 1.95162 1.80978 1.93872 2.02635 1.80570 1.93522 2.06034 2.15133 2.07151 1.98718 1.84358 1.87050 1.94451 1.89640 1.91966 2.05988 2.11391 2.10940 2.13619 2.06143 2.08557 2.09179 2.02837 2.16300 2.09126 2.10583 2.08610 2.10905 2.08615 2.08798 1.94281 1.93811 1.94313 1.88374 1.86927 1.88381 2.10236 2.05472 2.12609 1.87350 1.90100 1.90634 1.94246 1.94941 1.89046 1.86512 1.90992 1.91041 1.92996 1.94736 1.90061 2.09820 2.09605 2.08894 2.09968 2.09478 2.08873 1.92594 1.92949 1.93146 1.89367 1.89368 1.88851 1.92731 1.93226 1.92643 1.89474 1.89384 1.88819 1.40120 -2.74286 -0.69637 0.00711 3.14137 -1.19993 2.88718 0.80766 3.06313 -1.11497 0.94663 -1.13836 0.93319 3.05711 2.91540 -1.27755 0.80403 0.00556 -3.13663 3.12552 -0.00815 3.04014 0.95744 -1.16013 0.89251 -1.19019 2.97543 -1.16112 3.03937 0.92180 -0.00286 3.13965 3.13928 -0.00140 -0.00015 -3.14114 3.14092 -0.00007 -3.14149 -0.00048 0.00066 -3.14152 0.00063 -3.14080 3.14131 -0.00012 1.04964 -3.13427 -1.03469 -2.09101 0.00827 2.10784 3.14131 0.00343 -0.00086 -3.13874 -3.12874 0.01270 0.00519 -3.13656 -0.00032 3.14087 -3.14133 -0.00014 0.00121 -3.13974 3.13894 -0.00201 3.12477 -1.06349 1.02855 1.04613 3.14105 -1.05009 -1.06922 1.02571 3.11775 3.10770 -1.07653 1.01365 1.03042 3.12937 -1.06363 -1.08779 1.01117 3.10135 -0.00063 3.14033 3.14137 -0.00086 -0.00003 0.00004 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00006 -0.00005 0.00002 0.00000 -0.00005 0.00001 0.00005 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00005 -0.00005 0.00018 -0.00001 -0.00010 0.00004 0.00002 -0.00004 0.00002 -0.00001 -0.00001 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0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00008 0.00003 -0.00001 0.00005 -0.00007 0.00006 -0.00005 0.00003 0.00001 0.00002 -0.00093 -0.00098 -0.00103 0.00024 0.00014 0.00032 0.00031 0.00029 -0.00135 -0.00139 -0.00141 -0.00027 -0.00020 -0.00022 -0.00033 -0.00042 -0.00034 -0.00023 0.00025 0.00000 0.00011 0.00046 0.00048 0.00047 0.00044 0.00047 0.00046 0.00046 0.00048 0.00048 -0.00016 -0.00012 -0.00012 -0.00008 0.00026 -0.00023 0.00022 -0.00027 0.00004 0.00010 0.00009 0.00014 0.00005 0.00005 0.00001 0.00001 -0.00015 -0.00013 -0.00015 -0.00011 -0.00009 -0.00011 -0.00022 -0.00030 0.00025 0.00017 0.00009 0.00008 -0.00002 -0.00002 0.00012 0.00001 0.00006 -0.00005 -0.00005 -0.00007 0.00003 0.00002 -0.00063 -0.00058 -0.00054 -0.00061 -0.00056 -0.00052 -0.00058 -0.00053 -0.00049 -0.00028 -0.00025 -0.00021 -0.00017 -0.00014 -0.00011 -0.00022 -0.00019 -0.00015 -0.00014 -0.00012 -0.00003 -0.00001 -0.00012 0.00017 0.00012 0.00005 -0.00005 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00006 0.00009 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00006 -0.00003 0.00014 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00007 0.00002 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00004 -0.00001 -0.00009 0.00003 -0.00003 0.00003 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00007 0.00003 -0.00002 0.00002 -0.00003 0.00006 -0.00008 0.00003 0.00001 0.00002 -0.00024 -0.00036 -0.00031 0.00003 0.00001 0.00075 0.00072 0.00074 -0.00152 -0.00159 -0.00155 -0.00016 -0.00012 -0.00013 -0.00057 -0.00066 -0.00061 -0.00027 0.00028 0.00014 0.00017 0.00103 0.00115 0.00117 0.00102 0.00114 0.00116 0.00101 0.00113 0.00115 -0.00017 -0.00010 -0.00009 -0.00002 0.00028 -0.00028 0.00021 -0.00036 0.00003 0.00007 0.00011 0.00014 0.00007 0.00014 0.00000 0.00007 -0.00023 -0.00020 -0.00022 -0.00015 -0.00012 -0.00014 -0.00018 -0.00031 0.00036 0.00023 -0.00004 -0.00012 -0.00007 -0.00014 0.00014 0.00001 0.00011 -0.00002 -0.00011 -0.00014 0.00002 0.00000 -0.00069 -0.00063 -0.00062 -0.00063 -0.00057 -0.00057 -0.00069 -0.00062 -0.00062 -0.00036 -0.00031 -0.00030 -0.00023 -0.00018 -0.00017 -0.00032 -0.00026 -0.00026 -0.00014 -0.00012 -0.00001 0.00001 3.55238 3.46028 2.76534 2.79812 2.75016 2.79753 2.62999 2.52518 2.90381 2.09051 2.74080 2.73704 2.70306 2.08156 2.07916 2.63592 2.86203 2.70108 2.71466 2.06896 2.64510 2.06970 2.09065 2.08309 2.09052 2.64331 2.06808 2.88671 2.10010 2.09368 2.88829 2.09748 2.09456 2.69954 2.07013 2.07046 2.08915 2.08604 2.08597 2.08944 2.08620 2.08575 1.75608 1.97368 2.01477 2.05567 1.95160 1.80981 1.93870 2.02637 1.80571 1.93520 2.06034 2.15134 2.07151 1.98712 1.84354 1.87063 1.94446 1.89641 1.91966 2.05988 2.11390 2.10940 2.13618 2.06143 2.08558 2.09173 2.02839 2.16304 2.09124 2.10583 2.08612 2.10905 2.08616 2.08797 1.94283 1.93811 1.94309 1.88376 1.86927 1.88382 2.10235 2.05472 2.12611 1.87348 1.90098 1.90634 1.94242 1.94945 1.89050 1.86510 1.90984 1.91044 1.92993 1.94739 1.90068 2.09821 2.09603 2.08894 2.09967 2.09477 2.08874 1.92594 1.92952 1.93139 1.89371 1.89366 1.88853 1.92728 1.93232 1.92635 1.89477 1.89385 1.88820 1.40096 -2.74322 -0.69667 0.00714 3.14138 -1.19918 2.88790 0.80839 3.06161 -1.11656 0.94508 -1.13853 0.93307 3.05698 2.91483 -1.27821 0.80343 0.00528 -3.13635 3.12566 -0.00798 3.04117 0.95859 -1.15896 0.89353 -1.18905 2.97659 -1.16011 3.04050 0.92295 -0.00303 3.13955 3.13918 -0.00142 0.00013 -3.14143 3.14113 -0.00043 -3.14146 -0.00041 0.00076 -3.14138 0.00070 -3.14065 3.14131 -0.00005 1.04941 -3.13446 -1.03491 -2.09117 0.00814 2.10770 3.14113 0.00312 -0.00050 -3.13851 -3.12878 0.01258 0.00512 -3.13670 -0.00017 3.14088 -3.14122 -0.00016 0.00110 -3.13988 3.13896 -0.00202 3.12407 -1.06412 1.02793 1.04549 3.14048 -1.05065 -1.06991 1.02508 3.11714 3.10734 -1.07684 1.01335 1.03019 3.12919 -1.06381 -1.08810 1.01090 3.10109 -0.00077 3.14021 3.14135 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.004756 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.864505e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 7 10 5 15 5 16 9 10 7 21 8 9 12 22 23 11 13 14 11 24 17 25 26 27 28 18 29 19 30 31 20 32 33 18 34 35 36 37 38 39 40 41 1.8799 1.831 1.4633 1.4807 1.4553 1.4804 1.3917 1.3363 1.5366 1.1063 1.4504 1.4484 1.4304 1.1015 1.1002 1.3949 1.5145 1.4294 1.4366 1.0948 1.3997 1.0952 1.1063 1.1023 1.1063 1.3988 1.0944 1.5276 1.1113 1.1079 1.5284 1.1099 1.1084 1.4285 1.0955 1.0956 1.1055 1.1039 1.1038 1.1057 1.104 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 5 5 9 2 2 2 3 3 7 8 8 9 1 1 1 5 5 22 6 6 11 4 4 6 1 1 4 8 8 10 6 6 17 8 8 8 26 26 27 9 9 18 2 2 2 19 19 30 3 3 3 20 20 32 12 12 18 14 14 17 15 15 15 36 36 37 16 16 16 39 39 40 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 15 16 10 3 7 21 7 21 21 9 12 12 5 22 23 22 23 23 11 13 13 6 14 14 4 11 11 10 24 24 17 25 25 26 27 28 27 28 28 18 29 29 19 30 31 30 31 31 20 32 33 32 33 33 18 34 34 17 35 35 36 37 38 37 38 38 39 40 41 40 41 41 100.6185 113.0869 115.4327 117.782 111.8199 103.693 111.0805 116.1011 103.4592 110.88 118.0488 123.2622 118.689 113.8568 105.6291 107.1716 111.4123 108.6559 109.9882 118.0222 121.1181 120.8597 122.3946 118.1112 119.4942 119.8509 116.2169 123.9307 119.8203 120.655 119.5246 120.8396 119.5277 119.6326 111.315 111.0458 111.3332 107.9305 107.1011 107.9343 120.4564 117.727 121.8163 107.3436 108.919 109.2251 111.2946 111.6931 108.3151 106.8634 109.4304 109.4586 110.5786 111.5755 108.8972 120.2181 120.0947 119.6872 120.3026 120.0219 119.6755 110.3482 110.5515 110.6645 108.4996 108.5001 108.2034 110.427 110.7104 110.3761 108.5607 108.5093 108.1851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 15 15 15 5 5 5 16 16 16 5 5 5 10 10 9 9 2 2 2 3 3 3 21 21 21 9 9 12 12 8 8 12 12 8 8 9 9 6 6 13 13 6 6 6 11 11 11 4 4 6 6 1 1 4 4 6 6 25 25 9 9 29 29 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 12 12 34 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 7 7 7 10 10 5 5 5 15 15 15 5 5 5 16 16 16 9 9 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 5 22 23 4 11 3 7 21 19 30 31 2 7 21 20 32 33 6 14 1 11 1 22 23 1 22 23 1 22 23 11 13 11 13 4 14 4 14 17 25 17 25 10 24 10 24 26 27 28 26 27 28 18 29 18 29 8 24 8 24 18 34 18 34 17 35 17 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 14 35 14 80.2826 -157.1543 -39.899 0.4073 179.9872 -68.7508 165.4235 46.2754 175.5043 -63.8832 54.2377 -65.2235 53.4681 175.1596 167.0401 -73.1981 46.0678 0.3185 -179.7156 179.0791 -0.4667 174.1873 54.8572 -66.4703 51.1371 -68.1929 170.4795 -66.5271 174.1429 52.8153 -0.164 179.8885 179.8673 -0.0801 -0.0087 -179.9742 179.9614 -0.0041 -179.994 -0.0274 0.0375 -179.9959 0.0362 -179.9545 179.9839 -0.0069 60.1398 -179.5803 -59.2834 -119.8062 0.4737 120.7706 179.9837 0.1965 -0.0493 -179.8365 -179.2634 0.7275 0.2974 -179.7117 -0.0183 179.9587 -179.9848 -0.0079 0.0696 -179.8938 179.8479 -0.1154 179.0359 -60.9338 58.9317 59.9386 179.969 -60.1655 -61.2618 58.7686 178.6341 178.0583 -61.6805 58.078 59.0386 179.2998 -60.9417 -62.3255 57.9356 177.6942 -0.0359 179.9276 179.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 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11.011667 5.726066 2.541739 3.108971 6.059020 4.636958 10.035236 7.885757 1.793068 1.788393 0.000000 5.465065 4.982401 3.392352 7.458301 4.620997 9.483411 5.150349 9.035689 8.725411 6.954354 7.797331 10.818717 10.082684 9.479746 5.434933 2.176745 11.406965 10.790136 6.160359 1.105685 5.406412 4.797739 6.212399 7.620796 11.490605 10.997832 9.811348 10.452058 9.122840 6.288100 4.749456 2.521119 2.556399 12.459114 11.452044 6.768859 5.615984 6.950846 0.000000 5.594937 4.232203 2.683237 6.981387 3.976205 8.983211 4.999333 8.759566 8.128018 6.740201 7.681102 10.214990 9.892389 8.693155 4.243247 2.179042 10.644594 9.940621 5.064554 1.103969 4.541200 4.938435 5.959145 7.719220 10.950546 10.837968 9.791055 10.128204 8.271181 5.009238 3.342710 3.102140 2.531963 11.653179 10.502862 5.483481 4.706900 5.996823 1.793981 0.000000 4.742351 4.864441 2.648232 6.489097 4.078486 8.247920 4.775309 7.769320 7.631483 5.940468 6.629707 9.527235 8.737548 8.454399 5.228158 2.174626 10.170485 9.680831 6.318469 1.103727 4.563017 4.803027 5.830434 6.470965 10.133669 9.721270 8.488598 8.985190 8.242465 5.822646 4.464174 2.531602 3.106105 11.188518 10.396688 6.867470 6.074214 7.121011 1.793207 1.788158 0.000000 0.4747379 0.1585949 0.1274693 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= 237 237 238 238 238 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11778 LenP2D= 36130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.14D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 238 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1223.97969272073 -1224.07037613232 -0.090683411582 -1224.31425750053 -0.243881368213 -1224.32758847965 -0.013330979120 -1224.36634176774 -0.038753288092 -1224.36861980533 -0.002278037591 -1224.36892579589 -0.000305990555 -1224.36897724646 -0.000051450576 -1224.36898334660 -0.000006100135 -1224.36916734113 -0.000183994531 -1224.36917018905 -0.000002847920 -1224.36916959804 0.000000591006 -1224.36917037106 -0.000000773019 -1224.36917038091 -0.000000009852 -1224.36917038169 -0.000000000772 -1224.36917038173 -0.000000000049 -1224.36917038176 -0.000000000024 -1224.36917038 17 1.220135109182e+03 -6.129873114200e+03 2.056144735171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. -3.02244651e-01 -1.35412202e-01 -4.02953058e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011173691 -0.032792898 0.006039313 -0.008480511 0.013583847 -0.006423018 0.010714531 -0.017364282 0.016122543 -0.010642576 0.011993840 -0.002736201 0.000161142 0.011991245 -0.001858093 -0.004824726 -0.002772045 0.000498961 -0.005505277 0.025665633 -0.001725694 -0.006708500 -0.001311133 0.000202012 0.013605243 0.010202237 -0.001344509 -0.007744322 0.004055638 -0.001805973 0.004422511 0.002135681 -0.000160451 0.005610539 -0.017941645 0.003322532 -0.005939643 -0.010585742 0.001901882 0.019583751 -0.005282231 0.001213567 0.000199418 0.001769931 -0.002555207 -0.001440557 -0.003163415 -0.001866613 -0.008682204 0.015062823 -0.002911882 -0.018980924 0.005016756 -0.001180340 0.004469840 0.004877129 -0.000599517 0.003255831 -0.004647158 -0.002709493 -0.006600207 0.001736415 -0.001935494 0.004099791 -0.003106648 0.003142807 0.001054427 -0.008301071 0.001633570 0.001169428 -0.003556775 0.000674692 -0.003217473 -0.002461907 0.000423065 -0.003545759 -0.000170863 -0.002405986 0.003467664 -0.000568463 0.000145633 -0.003573741 0.000627273 0.002214025 0.002316960 0.000880578 -0.000142657 0.004034766 0.001737778 0.004963379 0.003517117 0.000864890 0.002724038 0.000993198 -0.001820931 -0.006549178 0.000691510 -0.000686975 -0.003119339 -0.004927350 -0.000334690 0.000007685 -0.000842381 0.003955985 -0.000737769 0.006077502 0.002317335 0.002684627 0.001314086 -0.003763905 -0.002802390 -0.002849981 0.002145453 0.002084416 0.002367025 -0.002134746 -0.006588062 0.002971515 0.004707230 0.001245472 -0.002765354 -0.002560172 0.000913649 0.032792898 0.007055320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1224.38759359656 -1224.38761959658 -0.000026000026 -1224.38761855005 0.000001046532 -1224.38769900084 -0.000080450791 -1224.38770188574 -0.000002884899 -1224.38770134094 0.000000544800 -1224.38770205943 -0.000000718494 -1224.38770206400 -0.000000004562 -1224.38770206473 -0.000000000732 -1224.38770206481 -0.000000000085 -1224.38770206483 -0.000000000019 -1224.38770206 11 1.219166964693e+03 -6.144971721917e+03 2.064325130753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.088922 -18.757665 -18.753942 -13.998075 -9.985360 -9.968122 -9.946384 -9.937853 -9.935442 -9.932229 -9.923825 -9.921125 -9.917479 -9.914126 -9.914056 -9.913086 -9.907870 -9.905524 -9.882592 -9.879530 -7.690277 -5.713462 -5.708114 -5.699996 -0.952911 -0.896748 -0.874564 -0.779857 -0.752206 -0.731821 -0.696940 -0.677321 -0.673414 -0.671109 -0.651816 -0.620875 -0.575556 -0.571117 -0.555390 -0.541887 -0.524866 -0.507152 -0.480419 -0.467711 -0.451292 -0.443295 -0.433135 -0.416916 -0.411579 -0.401292 -0.395648 -0.392592 -0.391274 -0.383313 -0.375810 -0.363399 -0.360543 -0.349668 -0.343135 -0.340471 -0.332964 -0.329796 -0.325114 -0.316114 -0.314910 -0.310912 -0.307608 -0.306559 -0.288641 -0.281755 -0.266699 -0.250852 -0.242987 -0.216277 -0.213361 -0.210896 -0.205860 -0.189971 -0.082568 -0.050174 -0.019614 0.004306 0.031365 0.036634 0.078370 0.081183 0.090069 0.097052 0.100707 0.104450 0.107747 0.110989 0.114813 0.125137 0.129127 0.135798 0.139682 0.143693 0.149462 0.150440 0.153613 0.161939 0.168290 0.170488 0.175715 0.180058 0.181140 0.183326 0.185855 0.193630 0.195390 0.202385 0.208439 0.209470 0.224120 0.226922 0.229221 0.233828 0.237119 0.252224 0.259548 0.270526 0.274974 0.276817 0.280462 0.282873 0.290040 0.295673 0.304063 0.305555 0.309055 0.310917 0.320466 0.325183 0.332267 0.337715 0.340634 0.348288 0.349615 0.358823 0.361209 0.367615 0.372485 0.375382 0.379242 0.387556 0.397087 0.401718 0.404281 0.413176 0.418020 0.424135 0.428122 0.441263 0.451330 0.461746 0.470614 0.474026 0.491547 0.507123 0.520940 0.525486 0.535042 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74105 1.22733 0.97813 1.00723 1.08108 0.84792 1.79235 1.79569 1.80720 0.21162 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.223852 -0.281314 -0.246424 -0.007849 0.054929 0.240601 -0.756868 0.397325 -0.066567 -0.335433 -0.320069 -0.372445 -0.813963 -0.333262 -0.205922 -0.219742 -0.260618 -0.221450 -0.682001 -0.686269 0.253909 0.279528 0.310014 0.245467 0.240086 0.237581 0.235593 0.237813 0.258985 0.194693 0.214725 0.201258 0.214954 0.228115 0.231311 0.204189 0.224294 0.227049 0.201813 0.221183 0.230931 0.00000 -6.72459659e-01 -4.14965351e-02 3.60952799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7092 -0.1055 0.9175 1.9428 -105.9217 -114.8760 -131.4687 5.4507 -5.4335 3.4380 11.5004 2.5461 -14.0466 5.4507 -5.4335 3.4380 -81.4098 52.8299 82.2076 -42.7873 0.7634 49.1265 -15.8298 17.0219 40.4844 10.0022 -7551.2901 -2541.6890 -713.3571 -323.8649 223.9141 -283.2811 -110.4691 397.5289 -151.4728 -1643.4052 -1491.8802 -586.9731 33.3509 131.1921 -117.2150 0 -1224.3877021 8.841E-9 1.386E-5 8.5502825,1.8929865,-10.443269,4.0524532,-4.0396852,2.5560619 C01 [X(C16H21N1O2S1)] -0.6724597 -0.0414965 0.3609528 @ 0.000047616 0.000017099 -0.000016389 -0.000012222 0.000042090 -0.000024214 -0.000020510 0.000011378 -0.000012712 0.000004032 0.000002486 -0.000014285 0.000008387 -0.000045094 0.000034357 -0.000015619 0.000002614 -0.000016461 -0.000020898 -0.000027269 -0.000001245 -0.000004446 0.000003741 0.000010999 0.000029950 -0.000000451 0.000048130 -0.000060512 0.000009773 0.000020268 0.000025288 0.000007436 -0.000006212 0.000001002 -0.000012044 -0.000010350 -0.000009608 -0.000006229 -0.000004920 -0.000000328 0.000001948 -0.000024319 0.000016258 -0.000014448 0.000018910 0.000015061 -0.000004497 -0.000009206 0.000005828 0.000010839 0.000004229 -0.000011829 0.000002598 -0.000001490 0.000020807 0.000002907 -0.000009512 0.000008448 0.000005541 0.000009966 -0.000002569 -0.000003231 -0.000001502 0.000003507 -0.000005804 0.000004660 0.000001638 -0.000000833 -0.000013866 -0.000002636 -0.000003108 -0.000002378 -0.000000983 0.000001918 0.000000015 -0.000001521 0.000002064 0.000001297 0.000002276 0.000000170 -0.000001459 0.000002089 0.000002270 0.000000494 0.000002626 -0.000001449 -0.000000332 -0.000000310 0.000005711 0.000005671 -0.000009398 -0.000000521 -0.000001287 -0.000001790 -0.000007525 0.000009766 0.000002355 0.000001983 0.000000433 -0.000002729 0.000001406 -0.000001624 0.000000479 0.000001400 -0.000000729 -0.000005170 0.000002548 0.000002251 0.000001196 -0.000000213 0.000005235 -0.000005957 -0.000003418 -0.000001967 -0.000004479 -0.000002565 -0.000002503 0.000001537 -0.000001771 0.000002138 -0.000006865 0.000000550 0.000000142 270.24169999999987 AuxInfo=1/0/N:19,20,13,15,16,17,18,12,14,11,7,8,6,9,10,5,4,2,3,1/E:(1,2)(4,5)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41SOON2CC3CC3C3C3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s1s5;s6;s4s6;s1s4;s8s10;s6;s8;s9;s2;s3;s12;s14s17;s15;s16;s5;s7;s7;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000264062 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:19,20,13,15,16,17,18,12,14,11,7,8,6,9,10,5,4,2,3,1/E:(1,2)(4,5)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41SOON2CC3CC3C3C3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s1s5;s6;s4s6;s1s4;s8s10;s6;s8;s9;s2;s3;s12;s14s17;s15;s16;s5;s7;s7;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4379.inp" -scrdir="/scratch/" chk=000264062-Freq.chk nprocshared=4 mem=3GB #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 000264062 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000060 0.106390 0.026958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.164784e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1637.0919495222 250 576 250 78 78 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:19,20,13,15,16,17,18,12,14,11,7,8,6,9,10,5,4,2,3,1/E:(1,2)(4,5)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41SOON2CC3CC3C3C3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s1s5;s6;s4s6;s1s4;s8s10;s6;s8;s9;s2;s3;s12;s14s17;s15;s16;s5;s7;s7;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.102178 0.000000 3.235987 2.417096 0.000000 2.752077 4.335609 4.314451 0.000000 2.869132 1.463288 1.455350 3.341528 0.000000 4.620357 6.750637 6.439999 2.488883 5.699216 0.000000 1.879901 2.359440 2.539097 2.924806 1.536622 5.348299 0.000000 4.095910 7.036592 6.320406 2.877889 5.805036 1.450360 5.298096 0.000000 4.041935 5.465344 5.510140 1.391731 4.568180 1.448369 4.297346 2.485332 0.000000 1.831011 4.758983 4.168937 1.336274 3.524013 2.790843 2.855726 2.449950 2.335854 0.000000 2.782145 6.155112 5.273002 2.447933 4.852427 2.439283 4.212500 1.394863 2.787140 1.436559 0.000000 6.048824 7.903625 7.709402 3.768667 6.944279 1.430403 6.684656 2.534820 2.476477 4.218273 3.774337 0.000000 5.303590 8.499566 7.593984 4.392256 7.218498 2.582191 6.699051 1.514514 3.888688 3.848879 2.531126 3.019276 0.000000 5.167776 5.626795 6.131532 2.419627 5.042111 2.485823 4.976717 3.795161 1.429352 3.632328 4.216458 2.838782 5.067402 0.000000 5.311902 1.480676 3.004693 5.133026 2.456181 7.353703 3.717138 7.795564 6.048807 5.723847 7.065130 8.363450 9.245640 5.971016 0.000000 3.661202 3.008926 1.480366 5.406211 2.481931 7.592852 3.025262 7.309219 6.704819 5.059091 6.108286 8.929922 8.519605 7.400621 3.768749 0.000000 6.823644 7.995161 8.139845 4.235045 7.241273 2.461308 7.114536 3.807081 2.844080 5.026640 4.899120 1.399720 4.418957 2.452292 8.290182 9.435974 0.000000 6.448066 6.957874 7.433544 3.705156 6.399531 2.851977 6.370529 4.301386 2.454887 4.789959 5.076458 2.452072 5.277788 1.398772 7.173816 8.744009 1.428539 0.000000 6.522234 2.423709 4.318120 6.372508 3.761755 8.630701 4.763091 9.143765 7.259286 7.025334 8.414251 9.592090 10.622586 7.020232 1.527563 4.736655 9.396951 8.172942 0.000000 4.849987 4.247689 2.416664 6.589943 3.756317 8.584627 4.491709 8.218497 7.807686 6.170013 7.047056 9.884847 9.306644 8.523108 4.619172 1.528415 10.431567 9.807686 5.533162 0.000000 3.138688 2.128265 2.022701 2.761713 1.106261 4.945341 2.190148 5.214554 3.798935 3.194987 4.465891 6.101127 6.639506 4.189949 2.634306 3.365573 6.330870 5.493261 4.080432 4.432106 0.000000 2.421393 2.572226 2.900941 3.960813 2.193270 6.349647 1.101523 6.207095 5.331087 3.768708 5.036802 7.699149 7.552730 5.991006 4.035406 2.832579 8.143130 7.384488 4.830161 4.350027 3.109976 0.000000 2.442506 2.630515 3.446316 2.496487 2.157163 4.935286 1.100237 5.110243 3.758703 2.811317 4.215324 6.186882 6.569931 4.266003 3.911904 4.066981 6.484199 5.650802 4.835325 5.536442 2.462524 1.803446 0.000000 2.869225 6.673555 5.514849 3.414462 5.315345 3.446528 4.599367 2.168321 3.880433 2.193749 1.094842 4.691529 2.753347 5.309429 7.656645 6.145803 5.900781 6.157783 9.011758 6.973815 5.087905 5.266729 4.789978 0.000000 6.695682 8.874159 8.502330 4.667940 7.837423 2.188566 7.535550 2.777839 3.471166 4.895128 4.156807 1.095241 2.664077 3.933976 9.357264 9.687094 2.162115 3.443430 10.623924 10.576397 7.014028 8.528423 7.100630 4.903712 0.000000 5.983698 9.156551 8.454407 4.909972 7.950101 2.904879 7.311706 2.176192 4.259081 4.492896 3.263580 3.010402 1.106325 5.299058 9.943828 9.364016 4.347217 5.334959 11.260152 10.239191 7.382794 8.135838 7.051941 3.520153 2.466800 0.000000 5.210696 8.752752 7.630916 4.887001 7.406475 3.497152 6.814244 2.169778 4.655074 4.064685 2.631274 4.103958 1.102322 5.942564 9.582168 8.408256 5.501487 6.289113 10.978063 9.117384 6.950515 7.570504 6.825956 2.388424 3.756628 1.786046 0.000000 5.997234 8.933504 7.930201 4.908539 7.640250 2.899440 7.320414 2.176367 4.254677 4.497142 3.269218 3.000412 1.106255 5.292346 9.530861 8.951346 4.336826 5.326103 10.948934 9.621800 6.951652 8.237123 7.224437 3.529339 2.455380 1.779758 1.786033 0.000000 5.186038 4.886124 5.761504 2.607167 4.550172 3.464268 4.596496 4.650882 2.167089 3.938541 4.819188 3.932869 6.017402 1.094379 5.154881 7.005644 3.457033 2.183639 6.079680 8.178010 3.754758 5.555662 3.813779 5.881950 5.028105 6.291324 6.820421 6.286165 0.000000 5.453461 2.120022 3.473490 4.710556 2.739075 6.738360 3.981562 7.345065 5.418650 5.498574 6.794210 7.622946 8.792720 5.164171 1.111324 4.527807 7.430468 6.275850 2.191237 5.376158 2.458192 4.540442 3.969422 7.507074 8.636896 9.459043 9.240158 9.004448 4.329794 0.000000 5.479621 2.121391 2.636981 5.575248 2.667094 7.709161 4.110127 8.029594 6.511755 6.000004 7.251039 8.745705 9.413226 6.563856 1.107939 3.365339 8.766100 7.747846 2.193662 3.887408 2.851648 4.409543 4.540998 7.747923 9.683384 10.203104 9.677231 9.629081 5.858271 1.799002 0.000000 3.049646 3.586710 2.125242 5.259028 2.855058 7.378621 2.829333 6.929075 6.605146 4.685838 5.631261 8.771496 8.070154 7.459211 4.608517 1.109939 9.402047 8.812854 5.575636 2.181878 3.751134 2.489575 3.919600 5.526287 9.467315 8.880244 7.856865 8.598960 7.164578 5.295703 4.355225 0.000000 4.236511 2.607741 2.124430 5.813474 2.652785 8.152621 3.157242 7.992309 7.128525 5.633637 6.811594 9.471767 9.280992 7.678224 3.390955 1.108387 9.865465 9.046340 4.049774 2.193283 3.669884 2.719784 4.069310 6.928669 10.297575 10.062925 9.227937 9.757505 7.144179 4.324372 3.139068 1.804817 0.000000 7.908563 9.015878 9.185895 5.330248 8.299179 3.453904 8.203404 4.698237 3.939495 6.102428 5.884520 2.167254 5.062924 3.439230 9.237541 10.503302 1.095464 2.188803 10.305784 11.470098 7.364868 9.230254 7.555261 6.842982 2.490550 4.858209 6.164962 4.846934 4.359789 8.330259 9.713254 10.486399 10.932585 0.000000 7.333384 7.348458 8.064399 4.583744 6.977029 3.947563 7.045988 5.397021 3.448547 5.757979 6.143537 3.439464 6.347313 2.165769 7.413714 9.391099 2.188821 1.095641 8.268938 10.457363 6.067997 8.029552 6.268115 7.230669 4.340656 6.358438 7.372203 6.349479 2.523977 6.446230 8.047892 9.544016 9.605816 2.513522 0.000000 7.441020 3.397048 5.032458 7.108985 4.608956 9.236504 5.743776 9.827531 7.877109 7.828625 9.181555 10.104613 11.288791 7.516990 2.174876 5.526301 9.813532 8.564774 1.105526 6.119256 4.763859 5.884152 5.806328 9.814072 11.138120 11.945573 11.689364 11.529092 6.566186 2.536371 2.549024 6.451310 4.902872 10.661859 8.561604 0.000000 6.673571 2.683186 4.379152 6.948315 4.032655 9.306062 4.922154 9.687652 7.963123 7.441412 8.831795 10.356954 11.152718 7.859866 2.176221 4.441390 10.259637 9.075317 1.103888 5.160178 4.594294 4.753772 5.148712 9.322640 11.367326 11.813738 11.415725 11.532113 6.952125 3.107629 2.535466 5.277773 3.580780 11.205941 9.235179 1.793099 0.000000 6.636747 2.668367 4.917459 6.268867 4.069043 8.515882 4.798795 9.121775 7.094198 7.033152 8.451157 9.427592 10.627717 6.736517 2.177617 5.360296 9.147577 7.860222 1.103843 6.344799 4.355264 4.854777 4.637336 9.111938 10.489282 11.170820 11.039192 11.011667 5.726065 2.541739 3.108971 6.059020 4.636958 10.035235 7.885756 1.793068 1.788393 0.000000 5.465065 4.982401 3.392352 7.458301 4.620997 9.483410 5.150349 9.035689 8.725411 6.954354 7.797330 10.818717 10.082683 9.479746 5.434933 2.176745 11.406965 10.790135 6.160359 1.105685 5.406412 4.797739 6.212398 7.620796 11.490605 10.997832 9.811348 10.452058 9.122841 6.288100 4.749456 2.521119 2.556399 12.459114 11.452045 6.768859 5.615984 6.950847 0.000000 5.594937 4.232203 2.683237 6.981387 3.976205 8.983211 4.999333 8.759566 8.128018 6.740201 7.681101 10.214990 9.892389 8.693155 4.243248 2.179042 10.644594 9.940621 5.064553 1.103969 4.541200 4.938434 5.959145 7.719220 10.950546 10.837969 9.791055 10.128204 8.271181 5.009238 3.342710 3.102140 2.531963 11.653178 10.502862 5.483481 4.706900 5.996822 1.793981 0.000000 4.742352 4.864441 2.648232 6.489097 4.078487 8.247920 4.775310 7.769321 7.631484 5.940469 6.629707 9.527235 8.737548 8.454400 5.228158 2.174626 10.170486 9.680831 6.318468 1.103727 4.563018 4.803027 5.830434 6.470965 10.133669 9.721271 8.488599 8.985191 8.242466 5.822646 4.464174 2.531602 3.106105 11.188518 10.396689 6.867470 6.074214 7.121011 1.793206 1.788158 0.000000 C16H21NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:19,20,13,15,16,17,18,12,14,11,7,8,6,9,10,5,4,2,3,1/E:(1,2)(4,5)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41SOON2CC3CC3C3C3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s1s5;s6;s4s6;s1s4;s8s10;s6;s8;s9;s2;s3;s12;s14s17;s15;s16;s5;s7;s7;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4747380 0.1585949 0.1274693 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= 13861 NPrTT= 69117 LenC2= 11778 LenP2D= 36130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.14D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 238 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1224.01379565986 -1224.08311603263 -0.069320372765 -1224.32131701213 -0.238200979507 -1224.33868232004 -0.017365307901 -1224.38414502220 -0.045462702165 -1224.38704911674 -0.002904094538 -1224.38747944689 -0.000430330155 -1224.38755674428 -0.000077297382 -1224.38756600412 -0.000009259848 -1224.38768860751 -0.000122603390 -1224.38769199426 -0.000003386745 -1224.38769161761 0.000000376652 -1224.38769212805 -0.000000510438 -1224.38769213729 -0.000000009245 -1224.38769213782 -0.000000000525 -1224.38769213792 -0.000000000109 -1224.38769213791 0.000000000011 -1224.38769214 17 1.219167064299e+03 -6.144972043225e+03 2.064325337266e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 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. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.47D+02 1.17D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.62D+02 2.35D+00. 123 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.11D-01 7.69D-02. 123 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.99D-04 1.15D-03. 77 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 4.11D-08 1.96D-05. 10 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.36D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.41D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.84D-15 Solved reduced A of dimension 581 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.016 -25.056 243.451 -27.299 4.698 124.026 481.332 -74.116 493.951 -79.116 17.759 210.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4406S Tue Mar 6 03:47:33 2018 -88.08891 -18.75768 -18.75395 -13.99806 -9.98536 -9.96811 -9.94638 -9.93785 -9.93544 -9.93223 -9.92383 -9.92112 -9.91748 -9.91412 -9.91406 -9.91308 -9.90787 -9.90552 -9.88261 -9.87952 -7.69027 -5.71345 -5.70811 -5.69999 -0.95291 -0.89675 -0.87456 -0.77986 -0.75220 -0.73182 -0.69694 -0.67732 -0.67341 -0.67111 -0.65181 -0.62087 -0.57555 -0.57112 -0.55539 -0.54189 -0.52487 -0.50715 -0.48042 -0.46771 -0.45129 -0.44330 -0.43313 -0.41691 -0.41158 -0.40130 -0.39565 -0.39259 -0.39127 -0.38331 -0.37581 -0.36340 -0.36054 -0.34966 -0.34314 -0.34047 -0.33297 -0.32980 -0.32512 -0.31611 -0.31491 -0.31091 -0.30761 -0.30656 -0.28864 -0.28175 -0.26670 -0.25085 -0.24299 -0.21628 -0.21336 -0.21090 -0.20586 -0.18996 -0.08256 -0.05017 -0.01962 0.00431 0.03137 0.03664 0.07837 0.08119 0.09008 0.09705 0.10072 0.10444 0.10775 0.11099 0.11482 0.12514 0.12912 0.13581 0.13969 0.14371 0.14947 0.15043 0.15361 0.16194 0.16829 0.17048 0.17572 0.18006 0.18114 0.18332 0.18585 0.19363 0.19539 0.20239 0.20844 0.20947 0.22412 0.22690 0.22921 0.23382 0.23710 0.25220 0.25956 0.27053 0.27498 0.27682 0.28046 0.28286 0.29004 0.29567 0.30408 0.30555 0.30906 0.31094 0.32048 0.32519 0.33229 0.33775 0.34064 0.34830 0.34962 0.35883 0.36121 0.36762 0.37251 0.37537 0.37925 0.38761 0.39709 0.40174 0.40429 0.41320 0.41799 0.42415 0.42812 0.44125 0.45134 0.46177 0.47060 0.47402 0.49155 0.50714 0.52092 0.52544 0.53508 0.55235 0.55608 0.58692 0.60654 0.61913 0.62385 0.62741 0.63209 0.64798 0.67464 0.69873 0.70406 0.72243 0.75095 0.77117 0.80595 0.81920 0.83045 0.84655 0.85817 0.86772 0.87812 0.88930 0.90436 0.91754 0.93745 0.93978 0.95596 0.96422 0.97417 0.99263 0.99554 1.00423 1.01567 1.04647 1.05660 1.06095 1.06798 1.07270 1.07733 1.08466 1.09130 1.11371 1.12736 1.13092 1.13649 1.14705 1.16500 1.16937 1.19137 1.20259 1.20608 1.25954 1.27482 1.28511 1.31667 1.34600 1.35698 1.38363 1.46115 1.50782 1.71266 1.79058 5.14872 5.16064 5.27771 7.48563 22.28537 22.44809 22.47411 22.51748 22.53766 22.55320 22.57462 22.60349 22.61146 22.62491 22.63500 22.64198 22.68052 22.68271 22.75080 22.77752 31.57134 41.53795 41.56160 191.74394 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.223807 -0.281299 -0.246507 -0.007882 0.055084 0.240574 -0.756903 0.397288 -0.066684 -0.335264 -0.320057 -0.372375 -0.813913 -0.333242 -0.205887 -0.219698 -0.260673 -0.221474 -0.682026 -0.686265 0.253916 0.279507 0.309992 0.245467 0.240082 0.237567 0.235578 0.237800 0.258970 0.194699 0.214703 0.201236 0.214969 0.228132 0.231320 0.204208 0.224275 0.227064 0.201799 0.221184 0.230928 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 N C C C C C C C C C C C C C C C C 0.223807 -0.281299 -0.246507 -0.007882 0.309000 0.240574 -0.167403 0.397288 -0.066684 -0.335264 -0.074590 -0.132292 -0.102968 -0.074272 0.203514 0.196507 -0.032541 0.009845 -0.026479 -0.032354 0.00000 -7.02219864e-01 8.74689561e-02 2.87861706e-01 2.86015539e+02 -2.50561099e+01 2.43451346e+02 -2.72988410e+01 4.69839088e+00 1.24025808e+02 -2.7187 -0.0019 -0.0016 -0.0009 4.7596 8.1549 18.6574 25.4230 26.3592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5209 25.3378 26.3375 45.4797 65.3512 85.4167 87.9064 98.9744 126.2121 146.3986 156.0326 167.1346 171.6187 206.8577 225.1706 232.4521 246.7748 265.7278 283.4685 290.9853 322.6594 349.1754 353.0128 397.0665 421.2435 496.0898 505.7164 519.6291 524.0747 541.0694 563.1744 589.4922 609.9284 658.8240 706.3493 717.6267 758.8039 770.0202 786.4062 811.9545 820.6204 837.9981 844.1804 865.9584 871.8138 879.5943 881.6303 945.2411 961.3819 982.0904 993.4293 997.6891 1022.8484 1032.1974 1045.1600 1048.4945 1067.3027 1078.4399 1093.2248 1111.2101 1123.0190 1137.0820 1139.9887 1150.5834 1172.5472 1205.7812 1246.8160 1248.7956 1257.4538 1260.0478 1274.5736 1295.5858 1312.3986 1343.8364 1350.4466 1366.2057 1374.2767 1393.6315 1393.7595 1395.3144 1402.4430 1412.9407 1415.4338 1448.3193 1459.2106 1459.8258 1468.2185 1474.6567 1478.7163 1481.7405 1492.2183 1494.7714 1506.4847 1545.1809 1592.8858 1619.2284 2949.5955 2955.6729 2979.0844 2990.8827 2991.6242 3016.4271 3018.8806 3030.7125 3054.8379 3056.0951 3087.8151 3088.6512 3095.0977 3098.1565 3098.9127 3129.4766 3132.6190 3141.4866 3144.8519 3157.1924 3169.7592 4.3635 4.2340 4.2402 2.8035 2.2665 2.5797 2.5504 3.6306 3.9369 3.6592 1.1970 3.4934 3.3333 2.8671 3.1654 1.1826 1.3888 3.0951 3.0339 5.3215 5.0446 3.6301 7.7501 3.4981 3.1269 4.8269 4.9250 5.1158 3.3442 3.8712 3.8322 7.2938 3.5249 4.0470 5.6400 5.1282 3.2225 1.3120 3.2899 1.0947 1.1051 3.8156 3.4692 2.7236 1.4335 7.9242 1.5049 4.8271 1.3653 1.9555 1.3236 2.1424 2.4205 2.9499 1.5703 3.0849 2.5006 3.5371 2.3175 2.0781 2.1637 1.4463 1.4883 1.4234 1.1385 1.3164 1.2282 1.5710 1.1797 1.1671 2.1266 4.7085 1.2444 2.6962 1.2877 1.2655 1.2762 1.2633 2.0568 1.2853 1.8195 1.8469 1.4603 2.7563 1.0408 1.0408 1.0457 1.1307 1.0510 1.0456 1.0827 1.0833 4.1726 6.7258 6.2817 6.4645 1.0603 1.0573 1.0378 1.0359 1.0359 1.1027 1.1035 1.0866 1.0580 1.0971 1.0989 1.0988 1.0985 1.1011 1.1011 1.0850 1.1058 1.0893 1.0926 1.0953 1.1000 0.0009 0.0016 0.0017 0.0034 0.0057 0.0111 0.0116 0.0210 0.0369 0.0462 0.0172 0.0575 0.0578 0.0723 0.0946 0.0376 0.0498 0.1288 0.1436 0.2655 0.3094 0.2608 0.5690 0.3249 0.3269 0.6999 0.7421 0.8139 0.5412 0.6677 0.7161 1.4933 0.7726 1.0350 1.6579 1.5560 1.0932 0.4583 1.1988 0.4252 0.4384 1.5787 1.4566 1.2034 0.6420 3.6122 0.6892 2.5411 0.7435 1.1113 0.7696 1.2565 1.4920 1.8517 1.0107 1.9981 1.6783 2.4237 1.6319 1.5119 1.6077 1.1017 1.1396 1.1102 0.9223 1.1277 1.1249 1.4435 1.0990 1.0917 2.0354 4.6565 1.2628 2.8687 1.3837 1.3917 1.4201 1.4456 2.3541 1.4744 2.1085 2.1724 1.7237 3.4065 1.3057 1.3069 1.3281 1.4487 1.3540 1.3526 1.4204 1.4261 5.5793 9.4614 9.3907 9.9863 5.4352 5.4419 5.4267 5.4599 5.4626 5.9114 5.9252 5.8804 5.8172 6.0372 6.1733 6.1762 6.2001 6.2269 6.2301 6.2608 6.3933 6.3340 6.3667 6.4324 6.5115 0.0512 1.0450 0.2597 0.2327 0.8243 2.0250 0.7827 1.1662 1.3723 3.6760 0.1605 6.6992 2.6581 2.5323 0.3501 0.1058 3.0129 1.2821 3.2555 0.1097 0.9957 12.2641 8.5876 9.3746 5.6237 2.4485 4.7467 0.7215 0.8911 12.4010 0.8176 9.0096 2.7056 0.0089 18.3424 5.7543 7.2859 87.0143 0.2809 2.6485 5.0860 5.9567 5.5720 24.2090 18.6434 50.2681 4.3235 202.3121 2.3275 3.9601 0.4427 30.4461 6.1106 87.9190 6.0138 89.7406 0.2922 137.2628 42.7378 3.3540 43.5256 8.6686 1.9043 41.8479 3.2355 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