Gaussian 09 GINC-KIMIK2031 CBGUSER 000209799 EM64L-G09RevD.01 11-Nov-2017 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 384.0659609999998 0 1 AuxInfo=1/0/N:25,24,22,23,20,17,18,21,16,11,12,9,10,15,14,19,13,1,2,8,6,7,5,4,3/E:(3,4)(6,7)(10,11)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1,25.4/rA:45ClClP4OOO1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s3;s8;s8;s1s9;s2s10;s4;s5;s13;s13;s14;s14;s7s15;s16;s19s20;s17;s18;s22s23;s7;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15697.inp" -scrdir="/scratch/" chk=000209799.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209799 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 35 35 31 16 16 16 16 14 12 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 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 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 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 3 3 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R43 R44 R45 R46 1 2 3 3 3 3 4 5 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 25 11 12 4 5 6 8 13 14 19 25 9 10 11 26 27 12 28 29 30 31 32 33 15 16 17 18 19 34 20 35 22 36 23 37 21 21 38 39 24 40 24 41 42 43 44 45 1.7916 1.787 1.6607 1.6612 1.4714 1.7214 1.3916 1.3983 1.3693 1.4517 1.4888 1.4831 1.5335 1.1147 1.1184 1.5348 1.1178 1.1207 1.1052 1.1084 1.1062 1.1086 1.399 1.399 1.3994 1.4013 1.4006 1.092 1.4018 1.0862 1.3981 1.0921 1.396 1.0875 1.4137 1.3903 1.0918 1.087 1.3991 1.0904 1.4004 1.0899 1.0884 1.0973 1.0943 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 4 4 4 5 5 6 3 3 19 3 3 9 8 8 8 11 11 26 8 8 8 12 12 28 1 1 1 9 9 30 2 2 2 10 10 32 4 4 15 5 5 17 13 13 19 13 13 20 14 14 22 14 14 23 7 7 15 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 7 7 7 43 43 44 3 3 3 3 3 3 4 5 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 5 6 8 6 8 8 13 14 25 9 10 10 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 15 16 16 17 18 18 19 34 34 20 35 35 22 36 36 23 37 37 15 21 21 21 38 38 20 39 39 24 40 40 24 41 41 23 42 42 43 44 45 44 45 45 96.8106 118.2026 103.7159 116.8169 101.4479 116.7141 118.9964 117.7361 118.0744 117.6614 116.0879 116.6341 107.3321 111.8716 112.2036 110.1706 109.6523 105.6251 113.74 108.3343 109.1498 109.7911 110.1962 105.2683 107.8103 108.1801 107.9911 112.3811 112.2118 108.1067 107.7914 107.9838 107.7525 112.5009 113.1591 107.4428 122.9574 113.7797 123.2112 121.909 115.0269 122.8817 116.6776 121.8757 121.4375 118.1658 120.2919 121.5292 117.7391 121.682 120.5771 118.0676 120.0801 121.8523 124.9613 112.9771 122.0614 121.0525 119.2137 119.733 118.8266 119.3587 121.8138 120.6628 119.3805 119.9566 120.3571 119.6701 119.9726 120.2908 119.8833 119.8258 101.7093 110.1516 110.3622 111.2418 111.2583 111.6968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 5 6 8 4 6 8 4 4 5 5 6 6 3 3 3 3 25 25 19 19 19 3 3 3 10 10 10 3 3 3 9 9 9 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 4 4 16 16 4 4 15 15 5 5 18 18 5 5 17 17 13 13 34 34 13 13 35 35 14 14 36 36 14 14 37 37 7 7 15 15 16 16 38 38 17 17 40 40 18 18 41 41 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 4 4 4 5 5 5 8 8 8 8 8 8 13 13 14 14 19 19 25 25 25 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 13 13 13 14 14 14 9 10 9 10 9 10 15 16 17 18 15 21 43 44 45 11 26 27 11 26 27 12 28 29 12 28 29 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 19 34 19 34 20 35 20 35 22 36 22 36 23 37 23 37 7 21 7 21 21 38 21 38 24 40 24 40 24 41 24 41 20 39 20 39 19 39 19 39 23 42 23 42 22 42 22 42 -175.0835 -49.6614 81.3305 73.5388 -52.8795 179.0737 36.8833 -178.0122 -63.1355 81.969 168.7516 -46.1439 39.3968 -143.1448 58.6538 -126.1211 0.1654 -179.9403 -178.8795 63.0738 -60.723 -115.0804 123.9548 5.444 100.0045 -20.9603 -139.4711 -73.5885 164.0395 49.9135 71.881 -50.491 -164.617 -177.902 -58.7782 63.3078 -55.8704 63.2534 -174.6606 59.9704 179.0942 -58.8198 -174.7051 -55.7646 66.2463 -53.1397 65.8008 -172.1884 62.3643 -178.6952 -56.6843 177.3919 -1.5162 0.172 -178.7361 -177.1275 1.5716 0.3235 179.0226 174.9346 -5.5452 0.0875 179.6078 -174.9965 4.9364 0.1768 -179.8903 179.6633 -0.2219 -1.4235 178.6913 -0.792 179.522 -179.4743 0.8398 -0.2603 179.8251 -179.7861 0.2993 -0.2714 179.915 179.797 -0.0166 179.8745 0.1978 -0.2277 -179.9044 0.7478 -179.5838 -179.5679 0.1005 0.1691 -179.9218 -179.9168 -0.0077 0.1055 -179.8037 179.9186 0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 270 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 45 45 45 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= 20503 NPrTT= 101158 LenC2= 17072 LenP2D= 50564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.21D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00296 0.00330 0.00332 0.00497 0.00682 0.00989 0.01017 0.01584 0.01819 0.02002 0.02049 0.02065 0.02069 0.02082 0.02086 0.02093 0.02097 0.02103 0.02107 0.02108 0.02109 0.02112 0.02114 0.02116 0.02122 0.02126 0.02159 0.02275 0.02591 0.04332 0.04781 0.05288 0.05379 0.05467 0.05504 0.05792 0.05803 0.09028 0.09153 0.09654 0.09929 0.10590 0.11794 0.12667 0.12695 0.14444 0.15822 0.15951 0.15985 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16018 0.16030 0.16074 0.16119 0.16187 0.16404 0.18931 0.20219 0.21494 0.21997 0.22008 0.22010 0.22245 0.22380 0.22572 0.23507 0.23578 0.23639 0.24118 0.24683 0.24753 0.25117 0.25372 0.26201 0.26827 0.27036 0.29006 0.29159 0.29353 0.30492 0.31555 0.31806 0.31863 0.32201 0.32757 0.32824 0.33141 0.33187 0.33572 0.33979 0.34290 0.34323 0.34472 0.34574 0.34608 0.34700 0.34777 0.34833 0.35015 0.35107 0.35166 0.35240 0.36067 0.38170 0.38676 0.40533 0.41246 0.41673 0.41861 0.42461 0.44770 0.45553 0.45669 0.45705 0.45800 0.46042 0.46122 0.46711 0.48120 0.50437 0.52947 0.70870 RFO step: Lambda=-1.16114823D-07. 1 2 3 0.00177148 0.00000148 0.00000000 0.00000057 0.00000007 0.00000007 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 R43 R44 R45 R46 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 A74 A75 A76 A77 A78 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.57030 3.56919 3.30346 3.27508 3.00787 3.24868 2.70534 2.70715 2.64417 2.77372 2.80100 2.80365 2.90581 2.08970 2.08469 2.90617 2.08717 2.08434 2.07907 2.07638 2.07887 2.07801 2.67053 2.66115 2.66851 2.66268 2.67823 2.06672 2.67555 2.06639 2.67056 2.06949 2.66968 2.06725 2.68132 2.65920 2.06932 2.06625 2.67265 2.06999 2.67352 2.06988 2.06936 2.07776 2.09143 2.09158 1.68057 2.05117 1.87063 2.06236 1.77552 1.98209 2.14484 2.13984 2.05272 2.11468 2.07907 2.08329 1.92949 1.90734 1.91550 1.92109 1.91987 1.86958 1.93490 1.89149 1.91612 1.92201 1.91480 1.88368 1.89567 1.84456 1.85474 1.96791 1.96080 1.93238 1.89929 1.84864 1.85013 1.96647 1.95582 1.93611 2.12628 2.01716 2.13893 2.12161 2.03100 2.12893 2.05856 2.09197 2.13255 2.06143 2.09345 2.12808 2.06716 2.10034 2.11569 2.07321 2.08623 2.12374 2.15770 2.01620 2.10927 2.11432 2.08241 2.08645 2.08376 2.07397 2.12544 2.10535 2.08178 2.09602 2.10066 2.08497 2.09753 2.09097 2.09627 2.09595 1.83347 1.94106 1.94219 1.91734 1.91767 1.91091 -3.03425 -0.82880 1.42737 1.14813 -1.04922 3.05140 0.80376 -2.45752 -0.94935 2.07255 3.09876 -0.16253 0.60140 -2.58249 0.81189 -2.39001 0.00519 -3.13115 -3.13345 1.07641 -1.05914 -1.78264 2.38355 0.33819 1.47893 -0.63806 -2.68343 -1.49461 2.67732 0.62381 1.52947 -0.58179 -2.63529 -3.08524 -1.04699 1.15135 -0.97641 1.06184 -3.02301 1.07971 3.11795 -0.96689 -3.03242 -0.98766 1.21049 -0.93929 1.10546 -2.97957 1.13157 -3.10686 -0.90870 3.10596 -0.02049 0.00963 -3.11682 -3.09848 0.02088 0.00048 3.11984 3.08551 -0.05446 0.00762 -3.13235 -3.07782 0.06326 0.00319 -3.13891 3.13735 -0.00977 -0.01976 3.11631 -0.01083 3.13467 -3.12972 0.01578 -0.01121 3.13817 3.12875 -0.00506 -0.01057 3.13818 3.13155 -0.00289 3.13642 0.00030 -0.00008 -3.13620 0.01066 -3.13657 -3.13484 0.00111 0.00406 -3.13635 3.13780 -0.00261 0.00705 -3.13573 3.14143 -0.00134 -0.00004 -0.00003 0.00009 0.00004 -0.00004 0.00006 -0.00004 0.00000 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00004 -0.00003 0.00001 0.00004 0.00008 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00002 0.00001 0.00002 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00014 -0.00041 0.00039 0.00045 -0.00029 0.00002 -0.00002 0.00036 -0.00015 0.00002 -0.00014 0.00017 -0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00008 0.00007 0.00009 -0.00001 -0.00008 -0.00009 0.00002 0.00017 0.00010 0.00013 -0.00011 -0.00017 -0.00008 0.00001 0.00008 0.00012 0.00000 -0.00008 -0.00010 -0.00026 0.00026 0.00000 0.00015 -0.00012 -0.00002 0.00004 -0.00013 0.00009 -0.00003 0.00004 -0.00001 0.00002 0.00008 -0.00010 0.00001 -0.00003 0.00003 -0.00002 0.00008 -0.00006 0.00001 0.00003 -0.00004 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00004 -0.00060 -0.00036 -0.00032 0.00036 0.00075 0.00067 0.00047 0.00091 0.00062 0.00106 0.00026 0.00069 0.00186 0.00177 -0.00225 -0.00219 -0.00030 0.00001 0.00009 0.00007 0.00012 -0.00030 -0.00022 -0.00031 -0.00071 -0.00064 -0.00073 -0.00083 -0.00084 -0.00091 -0.00042 -0.00042 -0.00049 0.00012 0.00028 -0.00005 0.00005 0.00022 -0.00012 0.00013 0.00030 -0.00004 0.00005 0.00016 -0.00005 0.00016 0.00026 0.00006 0.00008 0.00018 -0.00002 -0.00017 -0.00051 -0.00008 -0.00042 0.00030 0.00008 0.00020 -0.00002 0.00013 0.00024 0.00007 0.00018 -0.00013 -0.00011 -0.00006 -0.00004 0.00020 -0.00012 0.00055 0.00023 -0.00013 -0.00011 0.00009 0.00011 -0.00002 0.00000 -0.00013 -0.00012 0.00002 0.00003 0.00000 0.00001 -0.00011 -0.00017 0.00019 0.00013 -0.00006 0.00000 -0.00007 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00001 3.57005 3.56903 3.30396 3.27515 3.00765 3.24891 2.70531 2.70714 2.64418 2.77371 2.80090 2.80354 2.90590 2.08968 2.08467 2.90624 2.08716 2.08435 2.07908 2.07638 2.07888 2.07801 2.67056 2.66116 2.66851 2.66270 2.67823 2.06672 2.67557 2.06640 2.67061 2.06950 2.66968 2.06726 2.68133 2.65921 2.06932 2.06627 2.67264 2.07000 2.67356 2.06989 2.06936 2.07777 2.09146 2.09160 1.68043 2.05075 1.87102 2.06281 1.77523 1.98210 2.14481 2.14020 2.05258 2.11469 2.07893 2.08345 1.92946 1.90732 1.91550 1.92105 1.91987 1.86966 1.93497 1.89158 1.91611 1.92193 1.91471 1.88371 1.89584 1.84466 1.85487 1.96781 1.96063 1.93230 1.89930 1.84872 1.85024 1.96647 1.95574 1.93600 2.12602 2.01742 2.13893 2.12176 2.03089 2.12891 2.05860 2.09185 2.13264 2.06140 2.09349 2.12807 2.06717 2.10042 2.11559 2.07322 2.08620 2.12377 2.15768 2.01627 2.10921 2.11433 2.08243 2.08642 2.08380 2.07397 2.12540 2.10536 2.08174 2.09606 2.10069 2.08496 2.09752 2.09094 2.09631 2.09594 1.83349 1.94106 1.94218 1.91734 1.91769 1.91087 -3.03485 -0.82916 1.42705 1.14849 -1.04847 3.05207 0.80424 -2.45662 -0.94872 2.07361 3.09902 -0.16183 0.60326 -2.58072 0.80964 -2.39220 0.00489 -3.13114 -3.13336 1.07647 -1.05902 -1.78294 2.38333 0.33788 1.47822 -0.63870 -2.68415 -1.49544 2.67648 0.62290 1.52906 -0.58221 -2.63579 -3.08512 -1.04671 1.15130 -0.97636 1.06206 -3.02313 1.07984 3.11825 -0.96693 -3.03237 -0.98751 1.21044 -0.93913 1.10573 -2.97951 1.13165 -3.10668 -0.90873 3.10580 -0.02100 0.00956 -3.11724 -3.09818 0.02096 0.00068 3.11982 3.08564 -0.05423 0.00769 -3.13218 -3.07795 0.06315 0.00313 -3.13896 3.13755 -0.00989 -0.01920 3.11654 -0.01096 3.13456 -3.12963 0.01589 -0.01123 3.13816 3.12862 -0.00517 -0.01055 3.13821 3.13155 -0.00288 3.13630 0.00013 0.00011 -3.13606 0.01060 -3.13657 -3.13492 0.00109 0.00403 -3.13637 3.13776 -0.00264 0.00708 -3.13570 3.14145 -0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.005730 0.001771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.952301e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 3 4 5 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 25 11 12 4 5 6 8 13 14 19 25 9 10 11 26 27 12 28 29 30 31 32 33 15 16 17 18 19 34 20 35 22 36 23 37 21 21 38 39 24 40 24 41 42 43 44 45 1.8893 1.8887 1.7481 1.7331 1.5917 1.7191 1.4316 1.4326 1.3992 1.4678 1.4822 1.4836 1.5377 1.1058 1.1032 1.5379 1.1045 1.103 1.1002 1.0988 1.1001 1.0996 1.4132 1.4082 1.4121 1.409 1.4173 1.0937 1.4158 1.0935 1.4132 1.0951 1.4127 1.0939 1.4189 1.4072 1.095 1.0934 1.4143 1.0954 1.4148 1.0953 1.0951 1.0995 1.1067 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A74 A75 A76 A77 A78 4 4 4 5 5 6 3 3 19 3 3 9 8 8 8 11 11 26 8 8 8 12 12 28 1 1 1 9 9 30 2 2 2 10 10 32 4 4 15 5 5 17 13 13 19 13 13 20 14 14 22 14 14 23 7 7 15 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 7 7 7 43 43 44 3 3 3 3 3 3 4 5 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 5 6 8 6 8 8 13 14 25 9 10 10 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 15 16 16 17 18 18 19 34 34 20 35 35 22 36 36 23 37 37 15 21 21 21 38 38 20 39 39 24 40 40 24 41 41 23 42 42 43 44 45 44 45 45 96.2896 117.5232 107.1793 118.1644 101.7298 113.5652 122.8901 122.6038 117.6125 121.162 119.1221 119.3636 110.5518 109.2824 109.7499 110.0701 110.0004 107.1193 110.8615 108.3741 109.7859 110.1231 109.7099 107.9272 108.6141 105.6855 106.2686 112.7532 112.3457 110.7174 108.8212 105.9194 106.0044 112.6703 112.0604 110.9307 121.8269 115.5747 122.5517 121.5592 116.368 121.979 117.947 119.8612 122.1858 118.1115 119.9458 121.9299 118.4393 120.3406 121.22 118.7864 119.5321 121.6815 123.6272 115.5195 120.8525 121.1415 119.3132 119.5449 119.3905 118.83 121.7788 120.6278 119.2773 120.0934 120.3591 119.4603 120.1793 119.8037 120.1072 120.0891 105.0498 111.2145 111.2791 109.8553 109.8742 109.4872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 5 6 8 4 6 8 4 4 5 5 6 6 3 3 3 3 25 25 19 19 19 3 3 3 10 10 10 3 3 3 9 9 9 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 4 4 16 16 4 4 15 15 5 5 18 18 5 5 17 17 13 13 34 34 13 13 35 35 14 14 36 36 14 14 37 37 7 7 15 15 16 16 38 38 17 17 40 40 18 18 41 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 4 4 4 5 5 5 8 8 8 8 8 8 13 13 14 14 19 19 25 25 25 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 13 13 13 14 14 14 9 10 9 10 9 10 15 16 17 18 15 21 43 44 45 11 26 27 11 26 27 12 28 29 12 28 29 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 19 34 19 34 20 35 20 35 22 36 22 36 23 37 23 37 7 21 7 21 21 38 21 38 24 40 24 40 24 41 24 41 20 39 20 39 19 39 19 39 23 42 23 42 22 42 22 -173.8496 -47.4868 81.7822 65.7832 -60.1156 174.8321 46.0523 -140.8058 -54.3936 118.7483 177.5461 -9.3121 34.4578 -147.9656 46.5178 -136.9375 0.2973 -179.4015 -179.5335 61.6735 -60.6843 -102.1378 136.5675 19.3766 84.7366 -36.5581 -153.7489 -85.6346 153.3991 35.7418 87.6324 -33.3339 -150.9913 -176.771 -59.9881 65.9674 -55.9439 60.839 -173.2055 61.8627 178.6456 -55.3989 -173.7447 -56.5889 69.3561 -53.8174 63.3384 -170.7166 64.8343 -178.0099 -52.0649 177.9585 -1.1741 0.552 -178.5806 -177.5296 1.1966 0.0276 178.7537 176.7867 -3.1206 0.4367 -179.4706 -176.3462 3.6245 0.1827 -179.8466 179.7569 -0.5598 -1.132 178.5514 -0.6202 179.6035 -179.3197 0.9041 -0.6422 179.8037 179.2642 -0.2899 -0.6054 179.8046 179.4246 -0.1654 179.7035 0.0171 -0.0043 -179.6908 0.6109 -179.7122 -179.6133 0.0635 0.2325 -179.6999 179.7829 -0.1494 0.4038 -179.6638 179.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 384.0659609999998 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8.379773 6.949090 3.421498 7.871892 7.354547 3.932815 2.172020 9.058687 8.612888 9.396155 3.441927 1.095334 2.181595 10.166552 7.572780 6.089271 9.177382 8.745708 9.055400 7.818074 8.185441 7.874462 7.809019 6.872046 5.027804 2.526081 9.119555 10.402371 4.349312 0.000000 10.227122 10.656600 6.493582 6.398835 5.331414 6.771177 9.886864 7.940485 8.332283 8.995267 9.354589 8.968275 7.397998 3.901418 7.930906 8.068897 3.446988 3.444455 9.063724 9.175125 9.638651 2.180177 2.180397 1.095056 9.663041 8.920238 7.522546 9.960443 9.090638 10.225710 9.015474 9.039063 8.225068 7.643716 7.897629 4.359713 4.362029 9.830983 10.583221 2.512850 2.514402 0.000000 9.811533 8.670443 6.442289 6.314592 8.004750 5.467110 2.049734 7.135108 8.266153 7.067533 8.056126 8.173019 5.343827 8.376173 3.939337 6.115231 7.895095 9.549330 3.326600 5.713708 4.433099 8.709709 10.228986 9.849087 1.099506 9.109375 8.698286 7.440231 6.097145 7.848331 7.450476 9.134901 8.025970 3.663825 7.197234 7.097759 10.046952 6.599932 4.495790 8.613946 11.192824 10.570855 0.000000 9.124843 8.178976 5.137965 4.981607 6.542346 4.148147 2.134226 6.166359 7.331708 6.348818 7.353699 7.363593 4.211155 6.739634 2.858994 5.189423 6.175992 7.896367 2.778864 5.118275 4.095169 6.927130 8.492737 8.060648 1.106737 8.232129 7.589588 6.932704 5.464965 7.368422 6.716090 8.269378 7.064848 2.366614 6.206039 5.422309 8.475443 6.119243 4.522766 6.834164 9.463838 8.767452 1.805654 0.000000 8.306171 6.941571 4.848182 4.976200 6.487649 3.897658 2.135085 5.396403 6.583295 5.262947 6.482516 6.381893 4.193758 7.052501 2.842312 5.180145 6.730239 8.279143 2.772915 5.119404 4.097647 7.746674 9.120489 8.886026 1.106816 7.373783 7.086195 5.663336 4.294068 6.257961 6.002781 7.336238 6.287579 2.355530 6.200843 5.915046 8.700504 6.125439 4.532282 7.809073 10.105315 9.727816 1.805928 1.807537 0.000000 0.1317030 0.1298035 0.1024301 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= 288 289 289 289 289 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 101158 LenC2= 16865 LenP2D= 49577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.54D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 287 287 287 287 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2274.66033076239 -2274.58952551951 0.070805242884 -2274.91963465193 -0.330109132420 -2274.19130496541 0.728329686517 -2275.15990562584 -0.968600660430 -2275.20556500792 -0.045659382075 -2275.21159236352 -0.006027355604 -2275.21192795233 -0.000335588807 -2275.21196532931 -0.000037376980 -2275.21197755311 -0.000012223803 -2275.21198231502 -0.000004761913 -2275.21197941997 0.000002895054 -2275.21198421215 -0.000004792182 -2275.21198435535 -0.000000143196 -2275.21198435905 -0.000000003702 -2275.21198435915 -0.000000000098 -2275.21198435914 0.000000000009 -2275.21198436 17 2.268250535115e+03 -1.089426077171e+04 3.585274816492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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. 6.73070640e-02 5.90169069e-01 3.84253948e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 15 8 8 8 8 7 6 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 0.003317201 -0.000896033 -0.037716377 0.004789604 -0.034653069 0.014454386 0.023971253 -0.035330465 -0.095876523 0.007861400 0.014451868 -0.008442941 0.021214357 -0.009455313 -0.003976761 -0.044985721 -0.000302506 0.121000168 -0.011400158 0.002185447 0.006683863 0.010223610 -0.004543471 -0.002647830 -0.001562864 0.002806553 -0.001893167 -0.017597693 -0.004129111 0.004096976 -0.010359350 0.001339667 0.026465050 0.007021737 0.029351083 -0.010636393 -0.009660423 0.010982223 -0.015878830 0.016096867 0.005653405 -0.004472987 -0.000057705 0.000007798 0.008840391 -0.000683915 0.001857419 -0.001161581 -0.004416197 -0.004376245 0.005202660 0.000007008 -0.000059976 0.000105741 -0.008022537 0.003735733 -0.013322447 -0.002589123 0.003089463 -0.012904625 -0.000309845 0.000120102 0.000987663 -0.000103999 0.003663969 0.009990191 0.006575577 0.007351505 -0.006617052 0.005616185 0.008087795 0.004555332 -0.011557761 0.003370393 -0.001376590 -0.004332999 0.001850363 0.003891267 -0.005017700 -0.006399090 0.004831295 0.004647646 0.005377616 0.002149806 0.005502057 0.001485393 -0.007461097 0.003324428 0.001119824 0.000160341 0.005660537 -0.003142009 0.000365726 -0.003116691 -0.000023235 0.001780801 -0.005188910 -0.001733466 -0.002828304 0.001578265 -0.000333541 -0.000805925 0.004034817 -0.000638551 -0.002682103 -0.000515681 -0.001879544 -0.001030208 -0.000608245 -0.001806538 -0.003646389 -0.000887972 0.000622516 -0.002190812 -0.003912247 0.001083912 0.000888257 -0.000006192 0.000571911 0.003415742 0.002231284 0.002316176 -0.002118870 0.002729754 0.003408539 0.001905153 0.001934925 -0.002029322 0.007807475 0.005577245 0.002335185 0.006062367 0.002978172 -0.006494375 0.004047163 0.121000168 0.016451515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2275.25342343965 -2275.25346961336 -0.000046173704 -2275.25346630473 0.000003308631 -2275.25353912957 -0.000072824841 -2275.25354427353 -0.000005143962 -2275.25353958391 0.000004689618 -2275.25354526751 -0.000005683601 -2275.25354543824 -0.000000170730 -2275.25354543939 -0.000000001147 -2275.25354543993 -0.000000000541 -2275.25354543992 0.000000000013 -2275.25354543993 -0.000000000009 -2275.25354544 12 2.266595217899e+03 -1.073202650402e+04 3.505211581304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696568 -100.695144 -76.536572 -18.819781 -18.819750 -18.800264 -18.770268 -14.056601 -9.984791 -9.981522 -9.977152 -9.967520 -9.966741 -9.966713 -9.966062 -9.954166 -9.920489 -9.919827 -9.919351 -9.918907 -9.917405 -9.915337 -9.915278 -9.913160 -9.910191 -9.175172 -9.173747 -7.000917 -6.999529 -6.987375 -6.987087 -6.985948 -6.985624 -6.505367 -4.722190 -4.721649 -4.720657 -1.002471 -0.976291 -0.965490 -0.913575 -0.876232 -0.787767 -0.784584 -0.784441 -0.774675 -0.704980 -0.700531 -0.692317 -0.689714 -0.685328 -0.664928 -0.642129 -0.610607 -0.592862 -0.571458 -0.567855 -0.558788 -0.548874 -0.526522 -0.504549 -0.497599 -0.476002 -0.469844 -0.457781 -0.447171 -0.439251 -0.433121 -0.431595 -0.428916 -0.417720 -0.416383 -0.406104 -0.400853 -0.400216 -0.388548 -0.386171 -0.384687 -0.379903 -0.371667 -0.369278 -0.360258 -0.349628 -0.347293 -0.346545 -0.341950 -0.334624 -0.332220 -0.327194 -0.319249 -0.315877 -0.301644 -0.289456 -0.277643 -0.269862 -0.268009 -0.263430 -0.263241 -0.260874 -0.259005 -0.238418 -0.236520 -0.228228 -0.222582 -0.200844 -0.076956 -0.050811 -0.047489 -0.045127 -0.037360 -0.035662 -0.029678 -0.002422 0.018040 0.037464 0.042894 0.066805 0.071298 0.079343 0.083840 0.088518 0.090112 0.092925 0.095975 0.099214 0.118669 0.123978 0.129372 0.132938 0.134451 0.136787 0.142311 0.148000 0.150363 0.151725 0.153581 0.160467 0.165578 0.165745 0.172684 0.178016 0.183695 0.189298 0.192563 0.200784 0.207104 0.212975 0.214049 0.224103 0.229920 0.235070 0.246898 0.254848 0.260082 0.264078 0.266186 0.267525 0.269483 0.277790 0.284281 0.293435 0.296425 0.299825 0.305218 0.313982 0.317012 0.320252 0.330086 0.343228 0.346354 0.351084 0.353107 0.355016 0.363473 0.367076 0.376475 0.376771 0.382474 0.383937 0.386481 0.392319 0.395055 0.396245 0.403144 0.405750 0.410332 0.414950 0.415700 0.423398 0.431200 0.444927 0.448884 0.456786 0.472184 0.473819 0.489502 0.497962 0.516619 0.527122 0.541369 0.565322 0.583140 0.585528 0.593391 0.598948 0.602634 0.609689 0.613815 0.617486 0.621549 0.638521 0.641950 0.648031 0.659419 0.668432 0.683123 0.689377 0.701849 0.702719 0.708422 0.714046 0.726413 0.734093 0.761359 0.772571 0.782927 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22404 0.97397 1.01236 1.08221 0.92756 1.80077 1.80289 1.78371 0.22788 0.22776 0.22920 0.89355 0.92020 0.67673 0.94314 0.97633 0.60735 0.74383 1.22404 0.97397 1.01237 1.08250 0.92779 1.80032 1.78654 1.80049 0.22792 0.22897 0.22792 0.88785 0.71295 0.88990 0.93421 0.66114 0.93040 0.74225 1.22731 0.95444 1.02593 1.03496 0.24709 1.82821 1.82874 1.83142 0.16580 0.16579 0.16440 0.53936 0.54700 0.58647 0.32731 0.29202 0.16700 1.13239 0.85933 0.93686 0.95963 1.05675 1.13024 1.22645 0.31241 0.42609 0.48410 1.13237 0.85936 0.93560 0.95670 1.01970 1.12959 1.27123 0.35170 0.39047 0.49197 1.13270 0.85905 0.96248 1.02392 1.15640 1.19823 0.96279 0.47042 0.48437 0.35649 1.13233 0.85936 0.94591 0.90198 1.16173 1.26958 0.99710 0.37691 0.44213 0.17875 1.15922 0.83120 0.79903 0.79108 1.19794 0.93212 0.93597 0.47955 0.19331 0.19863 1.17435 0.81422 0.73774 0.60477 0.90180 0.98185 0.74342 0.10337 0.19878 0.02506 1.17436 0.81425 0.73714 0.61300 0.89881 0.79051 0.93489 0.11405 0.06330 0.16886 1.17448 0.81405 0.73570 0.77856 0.90898 0.98451 0.68665 0.13790 0.28936 0.06184 1.17449 0.81410 0.73866 0.75603 0.90552 0.73763 0.93701 0.14190 0.10657 0.24114 1.17449 0.81395 0.77302 0.33713 0.73202 0.83579 0.94871 -0.02922 0.16117 -0.11295 1.17449 0.81404 0.77599 0.31640 0.83749 0.75637 0.92302 0.08016 0.02194 -0.09213 1.17424 0.81408 0.74112 0.55610 0.89352 0.84566 0.92637 0.08044 0.26691 0.17118 1.17432 0.81413 0.74698 0.55285 0.91770 0.82119 0.89721 0.11597 0.21919 0.15946 1.17436 0.81412 0.75263 0.54127 0.85860 0.87761 0.89169 0.19458 0.14309 0.08789 1.17437 0.81412 0.75358 0.54132 0.83717 0.86157 0.92216 0.15195 0.13405 0.17935 1.17449 0.81398 0.77768 0.31790 0.85876 0.82597 0.83871 -0.01103 0.13914 -0.08773 1.17442 0.81417 0.75730 0.51551 0.90130 0.78159 0.91868 -0.03387 0.22340 0.11455 1.17433 0.81414 0.74890 0.55005 0.93672 0.81215 0.88231 0.16234 0.22578 0.06611 1.17443 0.81415 0.75744 0.52389 0.82462 0.85120 0.92413 0.10237 0.08347 0.14222 1.17443 0.81418 0.75812 0.51478 0.83805 0.85483 0.90759 0.18921 0.10486 0.03536 1.17441 0.81420 0.75530 0.52851 0.83700 0.87375 0.89480 0.16544 0.18276 0.01816 1.17435 0.81431 0.74887 0.69176 0.96507 0.92700 0.74281 0.21199 0.17041 0.09089 0.51096 0.24914 0.50958 0.21785 0.51126 0.25060 0.50805 0.21437 0.51117 0.22360 0.51008 0.18460 0.51074 0.22535 0.50868 0.20119 0.50499 0.18249 0.51061 0.22732 0.50787 0.21315 0.51129 0.23638 0.51508 0.24971 0.51082 0.23325 0.51506 0.25335 0.51525 0.25212 0.51524 0.25242 0.51281 0.24126 0.51123 0.25937 0.51131 0.26025 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 42 43 44 45 Cl Cl P O O O O N C 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 -0.053469 -0.053122 1.324505 -0.524240 -0.538690 -0.606842 -0.265791 -0.518061 -0.285364 -0.309151 -0.572034 -0.553057 0.365901 0.392229 -0.469620 -0.418993 -0.335845 -0.369644 0.352129 -0.167053 -0.372815 -0.197923 -0.191409 -0.244332 -0.537467 0.239902 0.272571 0.238138 0.277585 0.265230 0.305318 0.263912 0.290131 0.312523 0.262077 0.278976 0.252328 0.235207 0.255929 0.231587 0.232634 0.232340 0.245928 0.229394 0.228445 0.00000 1.48996685e-01 6.51509410e-01 1.38807586e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3787 1.6560 0.3528 1.7350 -161.3605 -177.9661 -171.0900 7.7710 -3.2864 4.2130 8.7784 -7.8272 -0.9511 7.7710 -3.2864 4.2130 18.1466 326.3052 165.8474 23.3556 109.4315 29.2890 -25.7238 143.6476 0.9660 23.4722 -6533.0084 -6920.0959 -4110.4540 224.7039 -455.5974 179.7632 -150.5874 -388.2251 -476.8058 -1940.0973 -1534.7935 -1724.6861 -148.0977 -48.8201 7.9022 0 -2275.2535454 5.121E-9 2.845E-5 6.5265025,-5.8193524,-0.7071501,5.7775804,-2.443359,3.132246 C01 [X(C17H20Cl2N1O4P1)] 0.1489967 0.6515094 0.1388076 @ -0.000020552 0.000003375 0.000036253 0.000011587 0.000023906 -0.000008980 0.000031920 -0.000094515 0.000152745 -0.000088791 0.000070247 0.000001276 -0.000000277 0.000060857 -0.000063551 -0.000021170 0.000024353 -0.000044586 -0.000021619 0.000013164 0.000030311 -0.000029127 -0.000099407 -0.000066985 0.000038034 0.000026489 0.000039927 0.000005545 0.000062350 -0.000011452 0.000000065 -0.000010875 -0.000085125 -0.000002589 -0.000062715 0.000024372 0.000060064 0.000015618 -0.000043591 0.000023540 -0.000025414 0.000020662 -0.000014613 0.000017769 0.000028328 -0.000008620 -0.000011815 -0.000005954 -0.000012293 -0.000002902 -0.000012258 0.000005410 -0.000010106 -0.000008451 0.000009679 -0.000025663 -0.000019886 -0.000001427 0.000005145 -0.000002566 0.000006966 -0.000003146 0.000010174 0.000008784 0.000017580 0.000004202 -0.000000839 0.000001482 -0.000002989 -0.000003092 0.000004867 0.000008627 -0.000008024 -0.000000049 -0.000014080 -0.000008152 -0.000000412 0.000003848 -0.000003935 -0.000001812 -0.000000332 0.000004214 -0.000005254 0.000004561 0.000005452 0.000002443 0.000007249 0.000006366 -0.000002305 0.000016123 0.000006405 0.000000205 0.000016530 0.000004621 0.000008587 -0.000001756 0.000001940 0.000008387 -0.000005859 0.000010442 -0.000012202 -0.000006914 -0.000003036 0.000000165 -0.000002623 0.000003981 0.000003224 0.000003479 -0.000001822 0.000000388 -0.000001928 -0.000006491 -0.000001399 0.000000583 -0.000004015 -0.000000615 -0.000003418 -0.000001773 0.000000249 -0.000000418 -0.000000633 0.000003544 -0.000003332 0.000001888 0.000004251 -0.000004983 0.000001760 -0.000002084 0.000004964 0.000006665 0.000000491 0.000006418 0.000007559 -0.000006446 0.000001385 384.0659609999998 AuxInfo=1/0/N:25,24,22,23,20,17,18,21,16,11,12,9,10,15,14,19,13,1,2,8,6,7,5,4,3/E:(3,4)(6,7)(10,11)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1,25.4/rA:45ClClP4OOO1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s3;s8;s8;s1s9;s2s10;s4;s5;s13;s13;s14;s14;s7s15;s16;s19s20;s17;s18;s22s23;s7;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000209799 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H20Cl2NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.0659609999998 0 1 AuxInfo=1/0/N:25,24,22,23,20,17,18,21,16,11,12,9,10,15,14,19,13,1,2,8,6,7,5,4,3/E:(3,4)(6,7)(10,11)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1,25.4/rA:45ClClP4OOO1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s3;s8;s8;s1s9;s2s10;s4;s5;s13;s13;s14;s14;s7s15;s16;s19s20;s17;s18;s22s23;s7;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16643.inp" -scrdir="/scratch/" chk=000209799-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 000209799 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 35 35 31 16 16 16 16 14 12 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 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 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 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 3 3 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000439 0.000090 0.105453 0.025797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.105415e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2684.9662363765 314 716 314 105 105 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 45 45 45 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 0 0 0 0 384.0659609999998 AuxInfo=1/0/N:25,24,22,23,20,17,18,21,16,11,12,9,10,15,14,19,13,1,2,8,6,7,5,4,3/E:(3,4)(6,7)(10,11)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1,25.4/rA:45ClClP4OOO1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s3;s8;s8;s1s9;s2s10;s4;s5;s13;s13;s14;s14;s7s15;s16;s19s20;s17;s18;s22s23;s7;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.054254 0.000000 5.312732 5.193214 0.000000 5.001521 6.745013 1.748115 0.000000 5.616471 5.827815 1.733097 2.592944 0.000000 6.703697 5.015820 1.591698 2.856749 2.853285 0.000000 8.271110 8.603758 5.553691 4.964071 7.106664 5.060158 0.000000 4.144340 4.147771 1.719128 2.790444 2.677768 2.770710 6.202533 0.000000 2.790812 4.943030 2.790968 3.236126 3.168414 4.145434 7.078014 1.482223 0.000000 4.947311 2.794021 2.763893 4.070757 3.805064 3.089899 6.473459 1.483625 2.560225 0.000000 1.889319 5.762899 3.688543 3.570922 4.417575 4.939609 6.654301 2.482279 1.537688 3.311093 0.000000 5.817349 1.888735 3.495288 5.072131 3.972554 3.672691 7.787711 2.488219 3.344778 1.537877 4.451255 0.000000 5.342019 7.332482 2.797028 1.431602 3.987974 3.432013 3.737989 3.574784 4.042465 4.615528 3.865856 5.866417 0.000000 6.756089 7.054398 2.780543 3.166467 1.432560 3.513025 7.523615 4.060043 4.518709 5.157780 5.664600 5.252537 4.500417 0.000000 6.398146 7.247312 3.234590 2.486034 4.702726 3.187016 2.482517 4.080126 4.900953 4.745865 4.741541 6.018580 1.413182 5.180041 0.000000 5.037155 8.354610 3.982781 2.402734 4.940255 4.814301 4.232379 4.462748 4.510946 5.576548 3.944823 6.890219 1.408217 5.407344 2.474210 0.000000 7.954649 7.391963 3.287190 3.772224 2.482704 3.368519 7.318878 4.816324 5.579069 5.694881 6.676074 5.748457 4.879632 1.412114 5.220313 5.949926 0.000000 6.882176 8.116101 3.920689 3.913907 2.414661 4.869408 8.527087 4.974234 5.054916 6.200883 6.140340 6.267882 5.238523 1.409030 6.140567 5.858642 2.467178 0.000000 7.076112 8.231244 4.624246 3.756719 6.102430 4.496118 1.399237 5.277287 5.987930 5.810482 5.530403 7.177038 2.425487 6.548349 1.417257 2.835862 6.543442 7.440733 0.000000 5.900351 9.214352 5.168889 3.701829 6.283869 5.749649 3.681121 5.578847 5.682936 6.503366 4.882287 7.917296 2.422109 6.723574 2.836311 1.415841 7.126475 7.208742 2.439913 0.000000 6.863020 9.166788 5.439927 4.236880 6.783988 5.633775 2.383651 5.930579 6.331219 6.612650 5.598576 8.051764 2.807392 7.222728 2.466661 2.458755 7.394506 7.912239 1.418894 1.407186 0.000000 9.105248 8.730634 4.655549 4.877092 3.754982 4.682003 8.177828 6.200799 6.872046 7.107819 7.935228 7.114982 5.886589 2.427328 6.220980 6.834388 1.413201 2.831766 7.444412 7.950732 8.232526 0.000000 8.196504 9.343968 5.122614 4.994503 3.712291 5.849823 9.275265 6.325239 6.459384 7.516639 7.497857 7.535350 6.194062 2.428642 7.013551 6.765997 2.837484 1.412734 8.247373 8.034757 8.707241 2.447622 0.000000 9.218173 9.621973 5.424870 5.403281 4.236591 5.776893 9.117775 6.848946 7.252448 7.911876 8.299415 7.907267 6.479440 2.806362 7.050292 7.208998 2.456402 2.453106 8.249865 8.376992 8.854472 1.414306 1.414767 0.000000 8.850568 7.994787 5.380220 5.216261 6.940453 4.490201 1.467787 6.129459 7.245948 6.184027 7.085168 7.322909 4.278579 7.330728 2.866941 5.136158 6.923695 8.489145 2.452769 4.891662 3.728580 7.793641 9.209224 8.898418 0.000000 2.924606 4.512544 3.602032 4.293389 3.740548 4.826272 8.032352 2.121872 1.105819 2.687607 2.180452 3.062651 5.134980 5.114822 5.925167 5.599712 6.201568 5.589768 7.004202 6.740828 7.370335 7.493744 7.000240 7.842554 8.120823 0.000000 2.978333 5.774274 2.809459 2.970492 2.665607 4.349426 7.415937 2.125804 1.103168 3.439083 2.177578 4.030641 4.009508 3.857919 5.073124 4.387016 5.074723 4.159196 6.225978 5.692088 6.495467 6.260314 5.552884 6.466013 7.633907 1.777077 0.000000 4.494119 2.910187 3.645501 4.675248 4.687630 4.083101 6.760154 2.110472 2.655420 1.104483 2.995817 2.180295 5.042292 6.082935 5.210046 5.801196 6.717314 7.023713 6.101354 6.614139 6.753191 8.127683 8.381475 8.870009 6.609618 2.602758 3.711592 0.000000 5.752980 3.006967 2.838677 4.128399 4.184791 2.618245 5.713151 2.127343 3.430301 1.102985 3.976886 2.173889 4.446966 5.398253 4.249194 5.540153 5.685004 6.583973 5.238486 6.322523 6.202627 7.080531 7.816287 8.034413 5.268846 3.738100 4.243249 1.785054 0.000000 2.429793 5.334342 4.178834 4.267483 5.142294 5.174097 6.573404 2.777580 2.209871 3.105382 1.100196 4.339376 4.353474 6.455822 4.959399 4.499781 7.357084 7.066895 5.606420 5.219540 5.729876 8.674253 8.435124 9.156503 6.958486 2.563083 3.112058 2.472391 3.685943 0.000000 2.437197 6.483731 3.552017 2.954000 4.420399 4.784879 5.881348 2.817737 2.203749 3.828010 1.098771 5.105323 2.988146 5.505942 3.968436 2.876435 6.442901 5.971449 4.667579 3.804312 4.606942 7.634606 7.250355 7.993904 6.464675 3.108012 2.520445 3.676924 4.266587 1.809149 0.000000 5.419854 2.432554 3.925538 5.384790 4.026940 4.439107 8.597291 2.757495 3.132009 2.208937 4.358556 1.100090 6.310385 5.328887 6.674718 7.204621 6.032701 6.141899 7.863200 8.316595 8.616072 7.356766 7.442774 7.979208 8.243263 2.538614 3.720884 2.577887 3.108438 4.357435 5.155173 0.000000 6.570489 2.433469 3.293525 5.011769 3.598072 3.193147 7.778317 2.847964 3.903837 2.201038 5.137333 1.099635 5.903070 4.697878 5.978140 7.056824 4.998867 5.809722 7.217505 8.124833 8.205003 6.320941 6.971978 7.196125 7.175347 3.783121 4.378361 3.103735 2.492276 5.161238 5.647456 1.812097 0.000000 6.893320 6.664182 2.892379 2.725963 4.412003 2.355567 2.785086 3.911077 5.002434 4.383069 5.120938 5.503432 2.175367 4.869840 1.093659 3.454416 4.706516 6.007202 2.203627 3.929507 3.468974 5.756565 6.859898 6.753810 2.570726 5.943136 5.223553 5.010600 3.736075 5.283681 4.527591 6.267575 5.318799 0.000000 4.495365 8.644620 4.226244 2.595053 4.849560 5.330517 5.325770 4.587305 4.312101 5.853403 3.752381 7.074188 2.171666 5.289757 3.455666 1.093486 6.041389 5.495552 3.929065 2.199534 3.457723 6.873636 6.413543 7.046200 6.202308 5.361933 3.989354 6.043608 6.011316 4.503383 2.717221 7.225221 7.278857 4.341351 0.000000 8.116265 6.791086 3.013804 3.789624 2.729652 2.603657 6.737159 4.569794 5.584042 5.224143 6.649787 5.292194 4.741492 2.180760 4.805627 5.973784 1.095128 3.454475 6.117279 7.055777 7.131170 2.191073 3.932496 3.454695 6.169250 6.204583 5.287146 6.288516 5.038869 7.189162 6.436334 5.758182 4.474809 4.104527 6.243643 0.000000 6.136365 8.109093 4.123618 4.017203 2.606633 5.332131 8.879574 4.843739 4.606356 6.142899 5.651047 6.235460 5.356705 2.168324 6.427082 5.795060 3.448181 1.093945 7.699333 7.184395 8.034124 3.925432 2.194508 3.454301 8.961893 5.065003 3.597581 6.839301 6.681696 6.640368 5.560323 5.949247 5.946887 6.419392 5.263276 4.342507 0.000000 6.067231 10.088568 6.108267 4.573379 7.106743 6.798050 4.550210 6.407184 6.311679 7.367401 5.358257 8.789497 3.415723 7.522944 3.931332 2.172971 8.009774 7.858792 3.432107 1.095034 2.167704 8.771828 8.646557 9.073984 5.856147 7.333817 6.269669 7.383789 7.265192 5.712023 4.280229 9.112060 9.057934 5.024462 2.530462 8.023485 7.739102 0.000000 7.665787 9.994696 6.501937 5.330222 7.873320 6.605661 2.567131 6.936920 7.323565 7.525390 6.486169 8.989898 3.900570 8.296479 3.445802 3.457981 8.418576 8.977427 2.169115 2.190056 1.093415 9.211236 9.731250 9.839685 4.031703 8.337451 7.529615 7.593380 7.062685 6.522959 5.509779 9.582477 9.169544 4.361699 4.376676 8.125729 9.102443 2.523097 0.000000 10.046669 9.192000 5.328829 5.599113 4.646401 5.050726 8.300387 6.930464 7.738864 7.711218 8.776101 7.699408 6.459653 3.420404 6.585396 7.469140 2.170504 3.927156 7.727923 8.476526 8.605641 1.095392 3.441471 2.180307 7.786813 8.370883 7.207408 8.763513 7.551797 9.450087 8.445256 8.046119 6.828486 6.023162 7.624437 2.516597 5.020786 9.333085 9.527467 0.000000 8.541886 10.207360 6.041109 5.777753 4.584282 6.881115 10.142886 7.126243 7.077760 8.370859 8.061903 8.379773 6.949090 3.421499 7.871892 7.354547 3.932815 2.172021 9.058687 8.612889 9.396155 3.441927 1.095335 2.181596 10.166552 7.572780 6.089271 9.177382 8.745708 9.055400 7.818075 8.185441 7.874462 7.809019 6.872046 5.027805 2.526082 9.119556 10.402371 4.349313 0.000000 10.227123 10.656600 6.493582 6.398835 5.331414 6.771177 9.886864 7.940485 8.332283 8.995267 9.354589 8.968275 7.397998 3.901418 7.930907 8.068897 3.446988 3.444455 9.063724 9.175126 9.638652 2.180177 2.180397 1.095056 9.663041 8.920238 7.522546 9.960444 9.090639 10.225710 9.015474 9.039063 8.225068 7.643716 7.897629 4.359714 4.362030 9.830984 10.583222 2.512851 2.514403 0.000000 9.811532 8.670443 6.442289 6.314593 8.004750 5.467110 2.049734 7.135108 8.266154 7.067533 8.056126 8.173019 5.343827 8.376173 3.939338 6.115231 7.895096 9.549329 3.326600 5.713709 4.433100 8.709709 10.228987 9.849087 1.099506 9.109375 8.698287 7.440231 6.097145 7.848331 7.450475 9.134900 8.025970 3.663825 7.197234 7.097759 10.046953 6.599932 4.495791 8.613946 11.192824 10.570855 0.000000 9.124843 8.178976 5.137964 4.981607 6.542346 4.148147 2.134226 6.166358 7.331708 6.348818 7.353699 7.363592 4.211155 6.739633 2.858994 5.189422 6.175992 7.896366 2.778864 5.118275 4.095169 6.927129 8.492737 8.060647 1.106737 8.232129 7.589587 6.932705 5.464965 7.368422 6.716089 8.269377 7.064848 2.366614 6.206038 5.422308 8.475443 6.119243 4.522766 6.834163 9.463838 8.767451 1.805654 0.000000 8.306170 6.941571 4.848182 4.976200 6.487649 3.897658 2.135085 5.396403 6.583295 5.262947 6.482516 6.381893 4.193758 7.052502 2.842312 5.180145 6.730240 8.279143 2.772914 5.119403 4.097646 7.746675 9.120489 8.886026 1.106816 7.373782 7.086195 5.663336 4.294068 6.257961 6.002780 7.336238 6.287579 2.355530 6.200843 5.915046 8.700504 6.125438 4.532282 7.809074 10.105316 9.727817 1.805928 1.807537 0.000000 C17H20Cl2NO4P 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 0 0 0 0 384.0659609999998 AuxInfo=1/0/N:25,24,22,23,20,17,18,21,16,11,12,9,10,15,14,19,13,1,2,8,6,7,5,4,3/E:(3,4)(6,7)(10,11)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1,25.4/rA:45ClClP4OOO1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s3;s8;s8;s1s9;s2s10;s4;s5;s13;s13;s14;s14;s7s15;s16;s19s20;s17;s18;s22s23;s7;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1317030 0.1298035 0.1024301 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= 20503 NPrTT= 101158 LenC2= 16865 LenP2D= 49577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.54D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 287 287 287 287 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2274.69936816731 -2274.39517150128 0.304196666029 -2274.79292091365 -0.397749412377 -2274.20547221561 0.587448698049 -2275.23611172514 -1.030639509534 -2275.24527248538 -0.009160760245 -2275.25280277388 -0.007530288496 -2275.25329634119 -0.000493567308 -2275.25338954155 -0.000093200360 -2275.25340102977 -0.000011488222 -2275.25353298356 -0.000131953787 -2275.25352869205 0.000004291509 -2275.25353614456 -0.000007452506 -2275.25354004026 -0.000003895704 -2275.25354067512 -0.000000634858 -2275.25354068857 -0.000000013451 -2275.25354068932 -0.000000000748 -2275.25354068940 -0.000000000088 -2275.25354068935 0.000000000055 -2275.25354069 19 2.266595133675e+03 -1.073202653645e+04 3.505211625705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 939524096 MDV= 939320935 LenX= 939320935 LenY= 939221898 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523328 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= 710000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 4.86D+02 9.59D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 1.40D+02 1.87D+00. 135 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 6.15D-01 7.96D-02. 135 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 2.17D-04 9.84D-04. 106 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 5.93D-08 2.93D-05. 9 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 5.30D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 1.53D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 658 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.330 -9.394 226.351 11.077 2.681 262.903 407.927 -12.426 355.848 43.392 19.217 537.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7322.200S 2017-11-11T20:36:45.000+01:00 -100.69656 -100.69516 -76.53657 -18.81979 -18.81976 -18.80026 -18.77027 -14.05659 -9.98478 -9.98152 -9.97715 -9.96752 -9.96674 -9.96672 -9.96607 -9.95416 -9.92049 -9.91983 -9.91935 -9.91891 -9.91740 -9.91533 -9.91528 -9.91316 -9.91018 -9.17517 -9.17376 -7.00091 -6.99955 -6.98737 -6.98708 -6.98596 -6.98564 -6.50537 -4.72219 -4.72165 -4.72066 -1.00247 -0.97629 -0.96549 -0.91357 -0.87623 -0.78777 -0.78459 -0.78444 -0.77468 -0.70498 -0.70053 -0.69231 -0.68971 -0.68532 -0.66493 -0.64213 -0.61061 -0.59286 -0.57146 -0.56786 -0.55879 -0.54887 -0.52652 -0.50455 -0.49760 -0.47600 -0.46984 -0.45778 -0.44717 -0.43926 -0.43312 -0.43159 -0.42892 -0.41772 -0.41639 -0.40610 -0.40085 -0.40021 -0.38855 -0.38618 -0.38469 -0.37990 -0.37167 -0.36928 -0.36026 -0.34962 -0.34730 -0.34655 -0.34195 -0.33462 -0.33222 -0.32720 -0.31925 -0.31588 -0.30164 -0.28945 -0.27765 -0.26986 -0.26801 -0.26343 -0.26324 -0.26087 -0.25901 -0.23842 -0.23652 -0.22822 -0.22258 -0.20084 -0.07696 -0.05081 -0.04747 -0.04512 -0.03735 -0.03565 -0.02968 -0.00243 0.01806 0.03744 0.04288 0.06679 0.07130 0.07934 0.08384 0.08851 0.09010 0.09293 0.09597 0.09922 0.11868 0.12398 0.12935 0.13294 0.13446 0.13679 0.14231 0.14800 0.15036 0.15173 0.15358 0.16046 0.16558 0.16574 0.17268 0.17803 0.18370 0.18931 0.19255 0.20078 0.20711 0.21297 0.21405 0.22408 0.22991 0.23508 0.24693 0.25484 0.26008 0.26410 0.26620 0.26750 0.26950 0.27782 0.28431 0.29345 0.29644 0.29985 0.30523 0.31396 0.31704 0.32027 0.33010 0.34322 0.34632 0.35109 0.35310 0.35501 0.36349 0.36708 0.37647 0.37673 0.38248 0.38394 0.38647 0.39236 0.39504 0.39622 0.40315 0.40572 0.41033 0.41492 0.41568 0.42338 0.43119 0.44492 0.44887 0.45679 0.47218 0.47386 0.48945 0.49792 0.51660 0.52713 0.54138 0.56526 0.58313 0.58552 0.59338 0.59892 0.60264 0.60967 0.61379 0.61749 0.62150 0.63852 0.64193 0.64796 0.65938 0.66839 0.68314 0.68937 0.70186 0.70269 0.70844 0.71403 0.72643 0.73411 0.76136 0.77256 0.78293 0.79118 0.80793 0.82213 0.83519 0.85358 0.85775 0.86197 0.86916 0.89479 0.90259 0.91226 0.91595 0.92359 0.92894 0.93945 0.94565 0.96270 0.97540 0.99181 1.00538 1.02826 1.03470 1.04473 1.05053 1.05807 1.06523 1.08607 1.09295 1.09950 1.11126 1.11888 1.12868 1.13539 1.15496 1.16144 1.18141 1.19160 1.23710 1.25031 1.25407 1.27323 1.31211 1.35800 1.38014 1.41221 1.46335 1.47870 1.58910 1.66989 1.76370 1.80230 4.70515 4.72812 4.77040 5.89676 5.89734 5.89888 5.90156 5.91402 5.91740 6.29467 8.63755 8.66887 22.25864 22.26133 22.44189 22.48099 22.50899 22.51016 22.53633 22.54494 22.54615 22.57485 22.61161 22.61759 22.64010 22.65366 22.67899 22.75609 22.76725 31.45453 41.48633 41.50343 41.54544 41.56311 166.66646 217.50854 217.54452 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 42 43 44 45 Cl Cl P O O O O N C 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 -0.053446 -0.053094 1.324463 -0.524169 -0.538897 -0.606847 -0.265767 -0.517956 -0.285231 -0.309498 -0.572002 -0.552790 0.366162 0.392512 -0.470127 -0.419030 -0.335872 -0.369725 0.352108 -0.167011 -0.372889 -0.197913 -0.191340 -0.244417 -0.537482 0.239906 0.272534 0.238200 0.277678 0.265192 0.305309 0.263851 0.290053 0.312771 0.262030 0.278958 0.252310 0.235186 0.255933 0.231583 0.232592 0.232371 0.245929 0.229405 0.228468 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 22 23 24 25 Cl Cl P O O O O N C C C C C C C C C C C C C C C C C -0.053446 -0.053094 1.324463 -0.524169 -0.538897 -0.606847 -0.265767 -0.517956 0.227209 0.206380 -0.001501 0.001114 0.366162 0.392512 -0.157357 -0.157000 -0.056914 -0.117415 0.352108 0.068175 -0.116956 0.033670 0.041252 -0.012046 0.166319 0.00000 2.86419941e-01 -6.15425595e-01 6.73305830e-02 2.54330171e+02 -9.39390406e+00 2.26350574e+02 1.10772073e+01 2.68121819e+00 2.62903212e+02 -7.3692 -5.3235 -0.0008 0.0014 0.0016 1.2484 8.1766 14.9123 21.7180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1312 14.8282 21.6797 25.5092 27.5232 32.1179 34.7890 59.9395 78.5819 81.5541 91.3181 97.3959 106.8590 146.7738 154.4983 167.0251 195.1184 204.9259 209.1069 212.4681 221.5663 244.9775 263.3116 275.2401 283.0224 304.5418 320.9823 367.0440 409.8744 416.4681 432.5275 440.4107 454.2189 482.2156 487.4376 519.6654 544.9918 548.2767 600.3675 606.9953 621.5609 663.7054 677.3572 689.2254 690.3745 695.1164 724.9418 757.5620 765.7388 774.7463 778.0201 785.2262 829.4072 835.1051 874.9331 883.9729 907.0340 914.3374 955.4915 968.8557 970.0458 978.2630 986.6874 990.9165 997.8060 999.5683 1019.8951 1031.0051 1041.9823 1048.5880 1062.7911 1072.6673 1076.6396 1111.1656 1113.3883 1134.6503 1156.8533 1157.3380 1165.0010 1171.3249 1184.1377 1204.8032 1234.0264 1245.8290 1253.9927 1257.6950 1289.9195 1300.1777 1309.8685 1332.4173 1352.3143 1361.9604 1381.8161 1390.4752 1420.0210 1441.1002 1442.6208 1449.7682 1456.2500 1464.6722 1467.6140 1468.8368 1470.1405 1473.3927 1484.2187 1589.2040 1595.6578 1603.9919 1610.5332 2967.5509 3013.2405 3024.6867 3057.8928 3061.8697 3063.7097 3084.7545 3091.7378 3130.9740 3133.2654 3142.9267 3144.5788 3149.9857 3152.3034 3155.9177 3163.5520 3166.0753 3170.6775 3176.5067 3181.2885 9.7534 6.0671 5.7805 4.0816 6.6843 9.6016 9.2598 5.6072 4.3379 2.9028 2.2872 5.6765 3.3055 4.7573 5.7003 4.3082 2.4810 3.2457 3.9396 4.5081 9.3060 6.1313 2.0632 5.7796 4.3236 4.8405 4.8178 5.9342 2.9660 5.1607 6.2825 5.9389 3.1501 5.0079 5.4740 7.8613 5.3251 5.2114 5.6168 6.3567 7.2691 8.5212 7.7834 2.1633 2.2122 5.5173 4.8611 5.0174 1.7099 1.1587 1.2234 1.4020 6.1933 1.3045 1.5334 1.3980 5.8718 1.4185 2.7167 1.3201 1.3721 5.5415 5.0735 1.3810 1.7134 3.4313 2.1826 3.4434 3.3538 4.3218 2.0652 1.5179 1.5339 1.2613 1.6778 1.9947 1.6520 1.5518 1.1772 1.1184 1.3634 2.3474 1.5942 4.9810 1.1729 1.1584 1.1528 1.2959 1.3197 1.2379 1.2321 1.2612 9.4241 8.5493 2.1465 2.2310 1.3845 1.0865 1.0956 1.0933 1.0536 1.3815 1.8419 1.0862 1.8142 6.3346 6.2217 6.7198 7.0043 1.0326 1.0629 1.0613 1.1041 1.0566 1.0573 1.1015 1.1044 1.1002 1.0852 1.0893 1.0876 1.1124 1.1118 1.0938 1.0922 1.0973 1.0927 1.1002 1.0987 0.0003 0.0008 0.0016 0.0016 0.0030 0.0058 0.0066 0.0119 0.0158 0.0114 0.0112 0.0317 0.0222 0.0604 0.0802 0.0708 0.0557 0.0803 0.1015 0.1199 0.2692 0.2168 0.0843 0.2580 0.2040 0.2645 0.2925 0.4710 0.2936 0.5274 0.6925 0.6787 0.3829 0.6861 0.7663 1.2508 0.9319 0.9230 1.1928 1.3799 1.6546 2.2116 2.1040 0.6055 0.6212 1.5707 1.5052 1.6965 0.5907 0.4098 0.4363 0.5093 2.5102 0.5360 0.6916 0.6436 2.8462 0.6987 1.4613 0.7301 0.7607 3.1245 2.9102 0.7989 1.0051 2.0199 1.3376 2.1565 2.1454 2.7998 1.3744 1.0290 1.0476 0.9176 1.2254 1.5131 1.3026 1.2246 0.9414 0.9040 1.1264 2.0075 1.4304 4.5549 1.0866 1.0796 1.1302 1.2907 1.3341 1.2948 1.3276 1.3783 10.6021 9.7389 2.5501 2.7298 1.6976 1.3455 1.3689 1.3819 1.3370 1.7561 2.3455 1.3893 2.3547 9.4260 9.3334 10.1862 10.7042 5.3578 5.6861 5.7208 6.0831 5.8363 5.8474 6.1755 6.2200 6.3545 6.2769 6.3396 6.3364 6.5033 6.5091 6.4185 6.4400 6.4807 6.4722 6.5404 6.5516 0.0426 0.1827 0.0824 0.0355 0.2450 0.1820 0.2740 3.2606 0.4861 1.6664 4.4213 5.0088 5.5018 1.0396 1.6740 0.2906 1.2692 2.8081 4.8424 0.9605 3.2987 3.9349 2.3367 11.2428 18.1816 17.6121 0.6409 4.6464 2.4510 25.1941 22.6327 47.6382 5.5584 2.9233 62.5768 7.3973 12.5038 9.0646 7.6244 8.3119 14.6608 71.9439 38.6054 15.7531 24.4280 93.4654 135.9184 69.2006 183.1941 3.9877 14.6079 55.4581 276.2152 19.8448 55.4755 7.2512 225.5229 15.6176 153.4614 4.2170 0.5033 5.3698 2.1537 1.3271 15.6630 64.9171 21.2117 39.5873 18.6233 17.1380 54.7810 16.3072 8.0359 0.2019 49.5376 182.9389 76.2114 48.0617 7.7733 14.2022 50.3727 64.1902 12.9270 135.4116 16.9298 7.5695 6.2837 0.6078 0.2438 16.6799 0.9625 1.1490 0.5743 11.3580 13.7140 10.1654 56.1083 9.7873 6.0581 22.4471 20.6582 128.6132 88.7225 6.7390 41.9686 174.9261 37.3431 24.6381 115.0320 41.8238 15.1861 10.0927 38.6350 10.0111 14.8026 3.4824 1.2195 26.5117 0.4547 11.7051 10.1760 8.3286 6.5812 15.2116 4.5648 17.0547 4.8899 9.0179 6.1650 17 17 15 8 8 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