Gaussian 09 GINC-KIMIK2063 CBGUSER 000188525 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,12,14,15,13,11,9,8,6,4,3,5,7,10,2,1/CRV:4.3,5.3,6.2,7.2,14.3,15.1/rA:38OO1CCCCCCC2C3C2CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s8;s1s2;s9;s10;s11;;s13s14;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s14;s14;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12259.inp" -scrdir="/scratch/" chk=000188525.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 000188525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 12 12 12 13 13 14 14 14 14 15 16 16 16 7 10 10 4 5 17 18 6 19 20 7 21 22 8 23 24 25 26 9 27 28 11 12 13 29 30 31 15 34 15 16 32 33 35 36 37 38 1.4611 1.3778 1.208 1.5343 1.5325 1.1076 1.1079 1.5338 1.1088 1.1073 1.5255 1.1104 1.1082 1.5402 1.1079 1.107 1.1045 1.1039 1.4405 1.1151 1.1154 1.209 1.4894 1.4125 1.1017 1.1013 1.1013 1.3422 1.0954 1.4986 1.5278 1.1124 1.1097 1.0913 1.0961 1.0958 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 1 1 1 5 5 25 6 6 6 9 9 27 1 1 2 10 10 10 29 29 30 11 11 15 15 15 15 16 16 32 13 13 14 14 14 14 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 10 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 9 27 28 27 28 28 2 12 12 29 30 31 30 31 31 15 34 34 16 32 33 32 33 33 14 35 35 36 37 38 37 38 38 118.1687 111.131 109.7737 109.8277 110.0465 109.8758 106.0601 111.4109 110.1016 110.0082 109.554 109.9763 105.6288 111.0399 110.3404 110.5361 109.4338 109.7093 105.6374 111.945 110.0008 110.0445 109.5158 109.0757 106.0838 109.1585 101.1491 108.9313 113.3593 112.7113 110.8295 112.5492 109.9715 109.3559 109.7667 109.4863 105.4652 122.1153 108.7774 129.1059 112.4619 110.6738 110.7039 107.8006 107.8756 107.1143 122.8087 114.9011 122.2902 111.8431 108.706 111.2486 109.8523 109.5796 105.4037 123.1542 121.4744 115.3686 111.7762 111.1776 111.3071 107.4967 107.3658 107.4984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 8 9 8 9 9 11 9 11 11 13 11 13 1 12 1 12 -1 -1 -2 -2 180.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5146 179.9095 179.3294 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 10 10 10 7 7 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 27 27 28 28 1 1 1 2 2 2 11 11 34 34 16 16 32 32 33 33 15 15 15 32 32 32 33 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 7 7 7 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 25 26 2 12 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 1 25 26 1 25 26 1 25 26 9 27 28 9 27 28 9 27 28 15 34 15 34 15 34 29 30 31 29 30 31 14 35 14 35 13 35 13 35 13 35 36 37 38 36 37 38 36 37 38 -80.4925 159.7528 42.961 -1.0379 179.359 179.6217 -58.6203 57.3924 -58.409 63.349 179.3618 57.831 179.589 -64.3982 -179.9493 -58.4297 58.0482 58.2402 179.7598 -63.7623 -58.1867 63.3329 179.8109 179.3965 57.3956 -59.1324 57.3215 -64.6795 178.7925 -58.3558 179.6432 63.1152 -170.6813 -58.7789 68.1381 67.2698 179.1722 -53.9108 -48.1986 63.7038 -169.3792 -69.3998 53.3185 168.6828 52.8785 175.5967 -69.0389 168.5729 -68.7088 46.6555 -13.7631 166.3161 -136.6721 43.4071 108.2249 -71.696 0.6168 -120.019 121.3697 -178.95 60.4143 -58.197 -178.9828 0.3718 0.9871 -179.6583 -139.1174 41.4919 99.4166 -79.9741 -16.2129 164.3963 -61.3676 178.5017 58.6853 59.4346 -60.6962 179.4875 174.785 54.6542 -65.1621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 196 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 8033 LenP2D= 24993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.25D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00036 0.00252 0.00311 0.00331 0.00345 0.00363 0.00412 0.00438 0.00951 0.01383 0.01706 0.02180 0.02898 0.03293 0.03485 0.03502 0.03538 0.03649 0.03675 0.04067 0.04230 0.04509 0.04790 0.04806 0.04824 0.04972 0.05045 0.05276 0.05527 0.05558 0.05607 0.05670 0.06826 0.07441 0.07607 0.08202 0.08274 0.08300 0.08349 0.08467 0.09353 0.11187 0.11752 0.12060 0.12180 0.12237 0.12346 0.12897 0.13461 0.13962 0.15529 0.15992 0.16019 0.16023 0.16156 0.16405 0.16601 0.16890 0.19978 0.21675 0.21923 0.21942 0.22074 0.22155 0.22432 0.22792 0.23343 0.24425 0.26371 0.27985 0.28880 0.29008 0.29104 0.29522 0.29783 0.30820 0.32073 0.32166 0.32359 0.32630 0.32673 0.32757 0.32783 0.32809 0.32863 0.32883 0.32906 0.33011 0.33111 0.33210 0.33435 0.33583 0.33596 0.33671 0.34068 0.34092 0.34146 0.34219 0.34420 0.34762 0.39304 0.41081 0.46993 0.49455 0.57871 0.95825 1.04152 RFO step: Lambda=-2.65457649D-08. 1 2 3 0.00126387 0.00000120 0.00000000 0.00000106 0.00000019 0.00000019 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 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 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 2.82583 2.64519 2.36701 2.91950 2.92355 2.09796 2.09759 2.91733 2.09396 2.09736 2.89882 2.09082 2.09238 2.94175 2.09337 2.09549 2.08397 2.08872 2.78656 2.09615 2.09578 2.34303 2.86059 2.70694 2.08215 2.08853 2.07846 2.58581 2.08121 2.85597 2.93345 2.09799 2.09174 2.07947 2.08981 2.08894 2.08730 2.03101 1.96272 1.90634 1.90915 1.91394 1.90987 1.85892 1.96877 1.91372 1.90740 1.90401 1.90819 1.85848 1.94909 1.91163 1.91483 1.90309 1.90779 1.87591 1.97821 1.91315 1.91304 1.90195 1.88741 1.86664 1.93877 1.81018 1.89611 1.95164 1.93776 1.92490 1.98485 1.90385 1.90382 1.90670 1.90445 1.85577 2.15274 1.92597 2.20443 1.93286 1.91101 1.91476 1.87754 1.92811 1.89886 2.18854 2.03034 2.06431 1.96289 1.90906 1.91786 1.89214 1.91626 1.86274 2.17163 2.07385 2.03762 1.93707 1.93508 1.93388 1.88332 1.88189 1.89065 3.13608 3.15096 3.16154 3.08732 -1.49399 2.68999 0.64232 -0.03664 3.09470 3.13284 -1.02466 1.00633 -1.02132 1.10436 3.13535 1.00701 3.13269 -1.11951 3.13996 -1.03326 1.02190 1.01525 3.12521 -1.10281 -1.01780 1.09215 -3.13586 3.14081 1.01172 -1.03204 1.00965 -1.11944 3.11999 -1.01631 3.13779 1.09403 -3.09479 -1.08162 1.07640 1.07346 3.08664 -1.03852 -0.97266 1.04052 -3.08465 -1.09334 1.03961 3.05982 1.04198 -3.10826 -1.08805 3.06511 -1.08513 0.93508 -0.74571 2.39920 -2.87700 0.26791 1.38672 -1.75156 0.71923 -1.34834 2.85211 -2.43299 1.78263 -0.30011 3.13204 0.00540 -0.01060 -3.13724 -2.09295 1.03397 2.08684 -1.06943 0.04739 -3.10888 -1.01354 -3.10641 1.07676 1.09958 -0.99330 -3.09330 3.12841 1.03554 -1.06447 0.00006 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00024 0.00021 -0.00026 -0.00031 -0.00034 -0.00030 -0.00035 -0.00038 -0.00029 -0.00035 -0.00038 0.00025 0.00028 0.00028 0.00025 0.00028 0.00028 0.00029 0.00032 0.00033 -0.00063 -0.00065 -0.00060 -0.00061 -0.00063 -0.00057 -0.00055 -0.00056 -0.00051 -0.00020 -0.00024 -0.00031 -0.00023 -0.00027 -0.00034 -0.00023 -0.00027 -0.00033 0.00145 0.00137 0.00147 0.00139 0.00151 0.00143 -0.00231 -0.00220 -0.00202 -0.00240 -0.00230 -0.00212 -0.00021 -0.00011 -0.00001 0.00008 0.00052 0.00043 0.00048 0.00039 0.00048 0.00039 -0.00017 -0.00017 -0.00014 -0.00013 -0.00012 -0.00010 -0.00016 -0.00015 -0.00013 0.00007 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 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0.00034 0.00016 -0.00008 -0.00026 -0.00076 -0.00059 -0.00079 -0.00062 -0.00074 -0.00057 -0.00024 -0.00024 -0.00023 -0.00024 -0.00024 -0.00023 -0.00025 -0.00024 -0.00024 0.00015 -0.00009 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00006 0.00009 -0.00001 -0.00001 0.00000 0.00004 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00008 0.00001 0.00001 -0.00001 0.00005 -0.00005 -0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00004 -0.00005 0.00003 -0.00007 0.00010 -0.00005 -0.00001 -0.00006 0.00003 -0.00001 0.00007 -0.00002 0.00005 -0.00016 -0.00002 0.00010 -0.00001 0.00003 0.00005 -0.00005 0.00002 -0.00004 0.00008 -0.00008 0.00004 0.00005 -0.00009 0.00019 -0.00018 0.00011 -0.00010 0.00022 -0.00026 -0.00002 -0.00006 0.00008 0.00004 0.00000 -0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00007 -0.00007 0.00008 0.00001 0.00003 -0.00005 -0.00003 -0.00004 -0.00004 0.00027 -0.00010 0.00014 0.00085 0.00080 0.00085 -0.00021 -0.00058 0.00022 0.00025 0.00021 0.00030 0.00033 0.00029 0.00028 0.00032 0.00027 -0.00032 -0.00041 -0.00049 -0.00037 -0.00047 -0.00055 -0.00036 -0.00045 -0.00053 0.00043 0.00050 0.00054 0.00039 0.00046 0.00050 0.00045 0.00051 0.00056 -0.00083 -0.00093 -0.00083 -0.00074 -0.00084 -0.00074 -0.00069 -0.00079 -0.00069 0.00016 0.00011 0.00001 0.00007 0.00002 -0.00009 0.00008 0.00003 -0.00008 0.00177 0.00214 0.00178 0.00215 0.00189 0.00225 -0.00361 -0.00349 -0.00313 -0.00399 -0.00387 -0.00351 0.00013 0.00005 -0.00010 -0.00018 -0.00024 -0.00016 -0.00030 -0.00023 -0.00025 -0.00018 -0.00041 -0.00041 -0.00038 -0.00037 -0.00036 -0.00033 -0.00041 -0.00040 -0.00037 2.82599 2.64510 2.36699 2.91950 2.92355 2.09796 2.09758 2.91733 2.09398 2.09736 2.89881 2.09083 2.09237 2.94173 2.09336 2.09550 2.08394 2.08873 2.78652 2.09616 2.09580 2.34302 2.86059 2.70697 2.08209 2.08861 2.07845 2.58580 2.08121 2.85602 2.93339 2.09799 2.09175 2.07946 2.08982 2.08895 2.08730 2.03109 1.96273 1.90635 1.90914 1.91399 1.90982 1.85890 1.96881 1.91373 1.90740 1.90401 1.90818 1.85844 1.94913 1.91158 1.91487 1.90302 1.90789 1.87585 1.97820 1.91308 1.91307 1.90194 1.88749 1.86662 1.93882 1.81003 1.89609 1.95174 1.93775 1.92492 1.98490 1.90380 1.90384 1.90666 1.90453 1.85569 2.15278 1.92602 2.20434 1.93305 1.91083 1.91488 1.87744 1.92833 1.89860 2.18851 2.03028 2.06439 1.96293 1.90906 1.91785 1.89217 1.91623 1.86270 2.17164 2.07391 2.03754 1.93714 1.93509 1.93391 1.88327 1.88187 1.89061 3.13605 3.15123 3.16144 3.08746 -1.49314 2.69079 0.64318 -0.03685 3.09412 3.13306 -1.02441 1.00653 -1.02102 1.10470 3.13564 1.00729 3.13301 -1.11924 3.13965 -1.03368 1.02141 1.01488 3.12474 -1.10336 -1.01816 1.09170 -3.13640 3.14124 1.01222 -1.03150 1.01004 -1.11898 3.12049 -1.01586 3.13831 1.09459 -3.09562 -1.08255 1.07557 1.07272 3.08580 -1.03926 -0.97335 1.03973 -3.08534 -1.09318 1.03972 3.05983 1.04204 -3.10824 -1.08814 3.06519 -1.08510 0.93501 -0.74394 2.40134 -2.87521 0.27006 1.38860 -1.74930 0.71563 -1.35182 2.84898 -2.43698 1.77876 -0.30362 3.13217 0.00545 -0.01070 -3.13741 -2.09318 1.03381 2.08654 -1.06965 0.04713 -3.10905 -1.01395 -3.10682 1.07639 1.09921 -0.99366 -3.09364 3.12801 1.03514 -1.06484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.006124 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.126279e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 12 12 12 13 13 14 14 14 14 15 16 16 16 7 10 10 4 5 17 18 6 19 20 7 21 22 8 23 24 25 26 9 27 28 11 12 13 29 30 31 15 34 15 16 32 33 35 36 37 38 1.4954 1.3998 1.2526 1.5449 1.5471 1.1102 1.11 1.5438 1.1081 1.1099 1.534 1.1064 1.1072 1.5567 1.1078 1.1089 1.1028 1.1053 1.4746 1.1092 1.109 1.2399 1.5138 1.4324 1.1018 1.1052 1.0999 1.3684 1.1013 1.5113 1.5523 1.1102 1.1069 1.1004 1.1059 1.1054 1.1046 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 1 1 1 5 5 25 6 6 6 9 9 27 1 1 2 10 10 10 29 29 30 11 11 15 15 15 15 16 16 32 13 13 14 14 14 14 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 10 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 9 27 28 27 28 28 2 12 12 29 30 31 30 31 31 15 34 34 16 32 33 32 33 33 14 35 35 36 37 38 37 38 38 116.3686 112.4554 109.2254 109.3861 109.6606 109.4278 106.508 112.8024 109.6482 109.2862 109.0918 109.3311 106.4831 111.6746 109.5285 109.7118 109.039 109.3083 107.4816 113.3433 109.6152 109.6094 108.9735 108.1409 106.9505 111.0833 103.7158 108.639 111.8206 111.0257 110.2885 113.7236 109.0825 109.0808 109.2459 109.1169 106.3278 123.3427 110.35 126.3044 110.7445 109.493 109.7079 107.5749 110.4726 108.7969 125.3939 116.33 118.2761 112.4653 109.3813 109.8853 108.4116 109.7937 106.7269 124.4254 118.8226 116.7468 110.9857 110.8721 110.8034 107.9061 107.8246 108.3264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 8 9 8 9 11 9 11 13 11 1 12 1 -1 -1 -2 179.6842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5368 181.143 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 10 10 10 7 7 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 27 27 28 28 1 1 1 2 2 2 11 11 34 34 16 16 32 32 33 33 15 15 15 32 32 32 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 7 7 7 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 25 26 2 12 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 1 25 26 1 25 26 1 25 26 9 27 28 9 27 28 9 27 28 15 34 15 34 15 34 29 30 31 29 30 31 14 35 14 35 13 35 13 35 13 35 36 37 38 36 37 38 36 37 -85.5992 154.1254 36.8024 -2.0996 177.313 179.4984 -58.7089 57.6582 -58.5173 63.2754 179.6424 57.6972 179.4899 -64.143 179.9066 -59.2017 58.5507 58.1696 179.0613 -63.1863 -58.3159 62.5759 -179.6717 179.9549 57.9675 -59.1316 57.8485 -64.139 178.762 -58.2302 179.7823 62.6833 -177.3186 -61.9721 61.6734 61.5049 176.8515 -59.503 -55.7292 59.6173 -176.7372 -62.6437 59.5653 175.3147 59.7009 -178.0901 -62.3407 175.6178 -62.1731 53.5763 -42.726 137.4641 -164.8399 15.3502 79.453 -100.3569 41.209 -77.2539 163.414 -139.3999 102.1372 -17.1949 179.4525 0.3095 -0.6074 -179.7504 -119.917 59.2422 119.5672 -61.2736 2.7152 -178.1256 -58.0713 -177.9845 61.694 63.0014 -56.9117 -177.2332 179.245 59.3318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,12,14,15,13,11,9,8,6,4,3,5,7,10,2,1/CRV:4.3,5.3,6.2,7.2,14.3,15.1/rA:38OO1CCCCCCC2C3C2CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s8;s1s2;s9;s10;s11;;s13s14;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s14;s14;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264378 0.000000 3.791583 4.453499 0.000000 4.958331 5.390819 1.534262 0.000000 2.434167 3.198538 1.532483 2.529369 0.000000 6.284002 6.713356 2.534659 1.533767 3.894745 0.000000 1.461123 2.722775 2.520797 3.883909 1.525534 5.055438 0.000000 7.504107 7.809424 3.910040 2.547648 5.077013 1.540244 6.392448 0.000000 7.796261 8.372946 4.476312 3.093328 5.462656 2.479737 6.826022 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186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13236 0.85931 0.95162 0.87021 1.13594 1.18156 1.12222 0.32311 0.37725 0.29363 1.13244 0.85925 0.97241 0.83316 1.15377 1.10245 1.15972 0.39698 0.21974 0.38677 1.17428 0.81423 0.72274 0.62017 0.87797 0.89883 0.88852 0.08883 0.14317 0.15072 1.17428 0.81422 0.72404 0.61433 0.87544 0.90443 0.88474 0.08724 0.16317 0.14190 1.17426 0.81422 0.72536 0.61116 0.87010 0.91147 0.89414 0.07359 0.15019 0.15579 1.17430 0.81422 0.72555 0.61967 0.86459 0.90489 0.88705 0.07126 0.16148 0.15260 1.17442 0.81412 0.74932 0.62159 0.86418 0.83233 0.89208 0.09467 0.14782 0.14480 1.17422 0.81424 0.72508 0.64637 0.88888 0.89157 0.92115 0.10870 0.14725 0.17990 1.17447 0.81384 0.75018 0.25177 0.86590 0.89887 0.80796 0.10259 0.05524 0.18990 1.17458 0.81403 0.81338 0.18308 0.77927 0.91665 0.77858 0.10372 0.05130 0.10306 1.17444 0.81372 0.74675 0.34020 0.86879 0.91169 0.81655 0.12501 0.11024 0.20118 1.17414 0.81434 0.72723 0.70742 0.92866 0.89118 0.93997 0.20793 0.17042 0.21767 1.17432 0.81407 0.75397 0.49283 0.86881 0.89554 0.88694 0.17652 0.08362 0.15768 1.17425 0.81428 0.72661 0.62689 0.88983 0.86688 0.92397 0.14390 0.07395 0.20519 1.17445 0.81403 0.76030 0.47876 0.84700 0.88829 0.84933 0.14428 0.01837 0.15476 1.17423 0.81437 0.72741 0.67011 0.91211 0.88117 0.92534 0.20535 0.15172 0.22905 0.51466 0.28768 0.51418 0.28751 0.51249 0.26166 0.51463 0.28599 0.51032 0.25131 0.51140 0.27653 0.51323 0.27683 0.51513 0.28242 0.51588 0.26158 0.51179 0.25986 0.50526 0.26813 0.50562 0.26400 0.50563 0.23513 0.50432 0.25160 0.50427 0.25109 0.50884 0.27852 0.51249 0.27699 0.51310 0.24902 0.51765 0.24229 0.51499 0.27114 0.51497 0.26305 0.51329 0.26148 0.7833 1.3250 -1.0023 1.8368 -101.0743 -91.1561 -96.9456 -3.7181 3.7353 3.6072 -4.6823 5.2359 -0.5536 -3.7181 3.7353 3.6072 19.4056 -9.3361 -29.7593 4.3586 97.4506 -13.0298 -3.6829 6.7702 -6.6982 -24.9534 -8892.5227 -2226.7494 -395.9232 -440.9737 259.8342 -247.3480 -43.8128 124.9169 -48.2612 -1813.5735 -1589.0718 -445.9485 114.6779 18.5098 -98.3252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,12,14,15,13,11,9,8,6,4,3,5,7,10,2,1/CRV:4.3,5.3,6.2,7.2,14.3,15.1/rA:38OO1CCCCCCC2C3C2CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s8;s1s2;s9;s10;s11;;s13s14;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s14;s14;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335744 0.000000 3.874050 4.505742 0.000000 5.067612 5.529417 1.544935 0.000000 2.497912 3.354572 1.547076 2.570245 0.000000 6.409255 6.796341 2.572694 1.543782 3.951524 0.000000 1.495367 2.768333 2.549424 3.930860 1.533987 5.122109 0.000000 7.658107 7.960193 3.969431 2.590577 5.160809 1.556706 6.483058 0.000000 7.946923 8.552345 4.538007 3.114448 5.518280 2.538662 6.906686 1.474586 0.000000 1.399774 1.252570 4.617830 5.695991 3.235571 7.063403 2.460657 8.242134 8.645542 0.000000 8.378818 9.203175 5.285956 3.942505 6.079330 3.625069 7.464486 2.714329 1.239877 9.153199 0.000000 2.392606 2.470963 5.976426 6.957828 4.498546 8.395142 3.783933 9.494531 9.763054 1.513760 10.148137 0.000000 9.087149 10.102335 6.367635 5.123573 6.968805 4.985943 8.320373 4.146008 2.671451 9.915484 1.432449 10.766804 0.000000 10.350336 11.746401 8.173116 7.191424 8.586144 7.174423 9.755865 6.558817 5.106291 11.329751 3.891807 11.988178 2.548468 0.000000 9.346000 10.631076 6.834403 5.801530 7.398217 5.683292 8.611002 5.086836 3.658407 10.313263 2.488943 11.110445 1.368351 1.511317 0.000000 9.933114 11.540159 8.293001 7.530894 8.481749 7.761954 9.509332 7.407122 6.007353 10.969515 4.856709 11.478957 3.637323 1.552312 2.546901 0.000000 4.155016 5.192181 1.110194 2.179202 2.186712 2.803586 2.781911 4.256494 4.681884 5.136991 5.324224 6.447091 6.327408 7.911581 6.588646 7.965826 0.000000 4.179624 4.345466 1.109998 2.181139 2.183556 2.799565 2.779359 4.255327 5.118266 4.716528 6.023108 6.182539 7.213822 9.134960 7.747660 9.333350 1.779031 0.000000 5.187235 5.974231 2.183095 1.108078 2.806363 2.174887 4.228789 2.812858 2.766125 5.935454 3.280766 7.045755 4.279896 6.214978 4.888219 6.477400 2.533083 3.097783 0.000000 5.195940 5.244759 2.179754 1.109876 2.793087 2.179325 4.218877 2.820332 3.458403 5.563836 4.325524 6.791535 5.506155 7.710614 6.364325 8.096312 3.094792 2.536775 1.776949 0.000000 2.750802 2.855721 2.182191 2.808298 1.106413 4.243167 2.164387 5.286334 5.730704 2.996776 6.348566 4.240496 7.271174 9.042811 7.863236 9.005824 3.099450 2.530620 3.146356 2.574155 0.000000 2.709359 4.028982 2.185169 2.806325 1.107238 4.248392 2.168481 5.287918 5.342117 3.619971 5.685086 4.612581 6.385986 7.796775 6.717192 7.569705 2.541469 3.099586 2.586782 3.124281 1.784977 0.000000 6.587810 7.271257 2.804092 2.181420 4.247563 1.107762 5.245236 2.184450 2.791713 7.416917 3.687693 8.741379 4.943171 6.885381 5.395164 7.423139 2.577748 3.123152 2.534130 3.095755 4.783532 4.449708 0.000000 6.607344 6.695369 2.813629 2.182185 4.248682 1.108888 5.251770 2.174372 3.463501 7.134129 4.628417 8.547903 6.024075 8.252064 6.752944 8.865695 3.146763 2.583438 3.092840 2.529327 4.434569 4.789660 1.781300 0.000000 2.057735 3.758116 2.838741 4.272297 2.197007 5.306316 1.102787 6.722077 7.053115 3.285715 7.535068 4.427565 8.324444 9.561515 8.448842 9.237900 2.618319 3.171930 4.460552 4.800061 3.097170 2.528640 5.195995 5.506718 0.000000 2.124694 2.443387 2.825506 4.259627 2.188944 5.288111 1.105304 6.705476 7.340883 2.582408 8.039919 4.042684 9.016994 10.604379 9.386024 10.453411 3.162290 2.599799 4.798146 4.441604 2.512761 3.095762 5.476360 5.182845 1.811946 0.000000 7.757839 7.775699 4.265224 2.829994 5.288953 2.186958 6.672743 1.109235 2.117336 8.164882 3.260863 9.389237 4.627521 7.141721 5.736646 8.001273 4.797494 4.450460 3.155583 2.605881 5.179789 5.481062 3.096383 2.511265 7.079879 6.829867 0.000000 8.559127 8.818217 4.754981 3.531948 6.074430 2.186792 7.302981 1.109041 2.115547 9.155241 3.249222 10.458548 4.628906 6.969259 5.503598 7.947457 4.922892 4.888434 3.836300 3.803296 6.239767 6.268929 2.524344 2.454671 7.478436 7.438622 1.775406 0.000000 2.542710 3.264891 6.388640 7.478216 4.937601 8.886819 4.007497 10.053635 10.261478 2.164954 10.588721 1.101824 11.145852 12.187964 11.362573 11.568014 6.687414 6.643676 7.506076 7.454729 4.904566 4.958732 9.109467 9.078996 4.395716 4.346603 10.052232 11.001435 0.000000 2.796115 3.071303 6.081658 6.864217 4.544999 8.367874 4.160258 9.334073 9.470016 2.151621 9.756173 1.105200 10.272486 11.424249 10.630678 10.884209 6.597226 6.437196 6.812361 6.643072 4.213247 4.445710 8.755806 8.632510 4.821135 4.610393 9.190991 10.352845 1.780697 0.000000 3.320101 2.644136 6.728711 7.692239 5.306406 9.102262 4.590002 10.185442 10.542986 2.150374 10.987702 1.099872 11.653694 12.964918 12.066395 12.494859 7.278227 6.802312 7.869363 7.418800 4.902872 5.540619 9.519664 9.160492 5.305367 4.635315 9.995262 11.132657 1.808717 1.792914 0.000000 11.221357 12.653162 8.901913 7.935541 9.426499 7.749691 10.557341 7.098033 5.680482 12.247033 4.508839 12.946921 3.252300 1.110208 2.151802 2.175056 8.557303 9.825167 7.015620 8.515952 9.935984 8.677191 7.360844 8.794289 10.296033 11.380034 7.756198 7.358957 13.115013 12.421706 13.936807 0.000000 10.802702 12.066418 8.656334 7.559373 9.011064 7.584569 10.264789 6.809127 5.334652 11.686955 4.095600 12.301180 2.663332 1.106902 2.155766 2.190577 8.521215 9.606599 6.584227 7.936639 9.348504 8.220297 7.440006 8.649054 10.172975 11.104532 7.244071 7.243868 12.570598 11.667995 13.238605 1.779092 0.000000 9.654988 10.552911 7.081309 5.759314 7.571591 5.708359 8.982297 4.715386 3.291418 10.385575 2.159698 11.162976 1.101330 2.758409 2.124408 3.894996 7.165155 7.914782 4.923015 5.960234 7.743551 6.967943 5.820287 6.706209 9.079308 9.681174 4.977061 5.213849 11.600221 10.586820 12.011040 3.508874 2.406468 0.000000 8.977880 10.375646 6.406719 5.538667 7.063043 5.341299 8.161593 4.978818 3.689978 10.036586 2.736117 10.892451 2.129581 2.234254 1.100407 2.887946 6.002540 7.306156 4.678773 6.264760 7.659464 6.422140 4.859127 6.395086 7.883402 8.922809 5.789830 5.338992 11.074648 10.503961 11.876272 2.591084 3.126130 3.098312 0.000000 9.640077 11.379010 8.035949 7.431412 8.267353 7.627739 9.171768 7.450622 6.134109 10.768990 5.081808 11.312349 4.053376 2.205051 2.805608 1.105882 7.573037 9.069828 6.412113 8.122360 8.910118 7.372148 7.150239 8.713998 8.782451 10.116941 8.158547 7.955548 11.318815 10.798571 12.360449 2.544344 3.114273 4.558121 2.705079 0.000000 10.855879 12.498581 9.373327 8.617588 9.505791 8.858365 10.506545 8.458766 7.036862 11.884014 5.855013 12.309929 4.556143 2.203262 3.502799 1.105422 9.045283 10.422155 7.555248 9.154706 10.014030 8.561807 8.522257 9.962019 10.223718 11.474428 9.025501 8.976755 12.368570 11.671508 13.326040 2.502758 2.537945 4.649160 3.896961 1.787917 0.000000 9.177664 10.753068 7.800204 7.065768 7.823944 7.498833 8.865983 7.212878 5.850174 10.155340 4.750876 10.590584 3.622927 2.201735 2.830226 1.104552 7.569597 8.870663 5.973362 7.548726 8.282588 6.859857 7.270929 8.606832 8.670107 9.840132 7.708920 7.886056 10.705329 9.943114 11.591013 3.101084 2.547081 3.792822 3.247607 1.786288 1.791599 0.000000 0.6001744 0.1292775 0.1110908 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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 7912 LenP2D= 24516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.31D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.715415718086 -695.780735636412 -0.065319918325 -695.995707250314 -0.214971613903 -695.061009586004 0.934697664311 -696.022946982312 -0.961937396309 -696.121457256618 -0.098510274306 -696.123958529695 -0.002501273077 -696.124269692084 -0.000311162388 -696.124304593713 -0.000034901629 -696.124313497536 -0.000008903823 -696.124461919416 -0.000148421880 -696.124461370186 0.000000549230 -696.124462143732 -0.000000773547 -696.124462173829 -0.000000030096 -696.124462182152 -0.000000008323 -696.124462182704 -0.000000000552 -696.124462182739 -0.000000000035 -696.124462182748 -0.000000000009 -696.124462183 18 6.932347875888e+02 -3.568498172251e+03 1.205306985395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.08157218e-01 5.21295387e-01 -3.94354332e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000104605 0.020281192 -0.009373012 -0.013792759 -0.062953255 0.028366229 0.000655432 0.000326927 0.002970099 0.001370416 0.000590143 -0.002894373 -0.000987402 -0.002263365 0.001542602 -0.001920021 -0.003057405 -0.001212919 0.001542871 0.002904184 -0.003220867 -0.003296419 -0.021885591 -0.000383333 -0.020524313 -0.030480922 -0.000113327 0.008573335 0.047902162 -0.020904789 0.024307740 0.030389614 0.004012688 -0.009765650 0.016415330 0.007581104 -0.000848570 -0.016069612 0.009951497 0.009471435 0.000646832 0.000542540 0.008725851 0.019907173 -0.004869722 -0.000153926 0.006620161 0.000395269 0.000967133 0.001176985 -0.000748552 -0.000478665 -0.001311278 0.000517203 -0.000010494 0.000125372 -0.001435463 -0.001165361 -0.001914078 0.000451238 -0.000173233 -0.000885901 -0.003298100 0.000067938 0.000411042 -0.003472232 0.000640767 0.000582482 0.000670024 -0.001415204 -0.000908503 0.001171161 0.004118393 -0.006189312 -0.000875003 0.001854559 -0.002928852 -0.000493470 -0.000554436 0.000684350 -0.003253736 -0.001234109 0.002295904 0.001277801 0.001489499 -0.003217479 -0.001030898 -0.000238915 -0.001728530 0.002711919 -0.002052430 -0.002188942 0.001042009 -0.000536109 0.002298936 -0.000650611 -0.001571754 -0.002236003 -0.000983862 0.004058008 0.005159051 0.000913502 -0.004590343 -0.003283996 -0.003189019 -0.002670031 -0.000131262 -0.006093533 0.003919725 0.005179306 0.000221134 -0.003678353 -0.000262865 0.004158805 0.062953255 0.010878059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.137281366635 -696.137454528853 -0.000173162218 -696.137454776029 -0.000000247177 -696.137709763163 -0.000254987134 -696.137707241858 0.000002521305 -696.137710186409 -0.000002944551 -696.137710196207 -0.000000009798 -696.137710221051 -0.000000024844 -696.137710221705 -0.000000000654 -696.137710221754 -0.000000000050 -696.137710221776 -0.000000000021 -696.137710222 11 6.924175665828e+02 -3.531624832816e+03 1.187346134545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799662 -18.756165 -10.026633 -9.949377 -9.918925 -9.914800 -9.906302 -9.905624 -9.901264 -9.901054 -9.898428 -9.898239 -9.896067 -9.895807 -9.889811 -9.886930 -1.000728 -0.924262 -0.740518 -0.732477 -0.718490 -0.692289 -0.681189 -0.657437 -0.630761 -0.595243 -0.569125 -0.542882 -0.520911 -0.507664 -0.494346 -0.451095 -0.446424 -0.429391 -0.419832 -0.414124 -0.402614 -0.399769 -0.395757 -0.385326 -0.377529 -0.372187 -0.365692 -0.357278 -0.341350 -0.335102 -0.332773 -0.328183 -0.323137 -0.306789 -0.302619 -0.297291 -0.293483 -0.291979 -0.284930 -0.280469 -0.271907 -0.248403 -0.223517 -0.219351 -0.191133 -0.046578 -0.041302 0.019516 0.050548 0.075291 0.085902 0.090220 0.092722 0.101143 0.106592 0.108273 0.115550 0.128238 0.131015 0.134893 0.139489 0.146180 0.147709 0.153055 0.157878 0.162229 0.165985 0.169925 0.172678 0.175482 0.177336 0.181762 0.184228 0.191519 0.192875 0.203484 0.210921 0.213366 0.217383 0.225966 0.233416 0.239470 0.245487 0.249848 0.253596 0.259346 0.260462 0.267686 0.271938 0.282578 0.284754 0.288866 0.300026 0.305918 0.308557 0.310504 0.323244 0.331862 0.338529 0.340522 0.344227 0.360023 0.375055 0.387700 0.391596 0.396423 0.407808 0.416769 0.426580 0.434021 0.437735 0.446783 0.457760 0.477286 0.482350 0.487481 0.492904 0.514551 0.520418 0.539788 0.545147 0.560936 0.571831 0.622241 0.634302 0.648760 0.662548 0.681866 0.706829 0.737983 0.764224 0.809749 0.838588 0.842612 0.858015 0.878905 0.886022 0.899575 0.909478 0.917188 0.926514 0.941822 0.960290 0.992368 0.999552 1.008009 1.018566 1.025909 1.037724 1.049308 1.077240 1.080521 1.086940 1.096586 1.105360 1.106096 1.126604 1.149378 1.153989 1.161830 1.189696 1.206406 1.241172 1.266779 1.276883 1.315216 1.338855 1.346079 1.360919 1.473970 1.636345 1.719345 22.348478 22.371465 22.487739 22.505092 22.556419 22.577571 22.608594 22.611198 22.640166 22.653394 22.668501 22.678691 22.721422 22.845637 41.505816 41.525204 29.116072 29.117301 15.958389 15.958866 15.958023 15.956085 15.956597 15.954962 15.958305 15.949944 15.958352 15.955976 15.958505 15.957010 15.957939 15.958000 2.486686 2.817237 1.393290 1.474498 1.462462 1.533347 1.494978 1.527095 1.634001 1.568654 1.496490 1.527307 1.202882 1.328399 1.709579 1.148860 1.197979 1.120512 1.433616 1.353254 1.283689 1.080307 1.216046 1.061649 1.183457 1.396919 1.184576 1.319913 1.107114 1.290831 1.224503 1.466460 1.343743 1.510112 1.244723 1.091098 1.347093 1.229464 1.704977 1.052103 1.182959 2.256038 2.422372 1.221721 1.245466 1.384415 2.265507 1.412226 1.989798 1.340453 1.067179 1.127614 1.208839 1.059067 1.077084 1.137714 1.215616 1.143823 1.130643 1.339747 1.117830 1.261945 1.119562 0.925042 1.419647 1.219672 1.143968 1.175031 1.229131 1.107905 1.088652 1.219493 1.343132 1.273527 1.333814 1.314469 1.615577 1.447928 1.410247 1.652972 1.455920 1.526988 1.399946 1.264077 1.306327 1.386201 1.143771 1.509897 1.572633 1.253916 1.345003 1.115651 1.219794 1.529022 1.297582 1.513900 1.604704 1.558307 1.474612 1.834336 1.504810 1.665207 2.277935 1.350605 1.730278 1.738408 1.805350 2.383402 1.838980 2.041252 2.092344 2.084349 1.489664 1.953980 2.427654 1.502299 2.739063 1.928819 2.342396 1.886708 1.844482 2.247701 2.409438 2.086620 2.296532 1.956341 2.295695 1.983811 2.601476 2.211003 2.036633 2.803411 2.854047 2.762875 3.036362 2.716052 2.923591 3.136504 3.030464 2.990663 2.912872 3.100849 3.298162 3.013948 3.082838 2.603984 2.734869 2.885258 2.947409 2.642061 2.604842 2.589472 2.590211 2.719976 2.635708 2.640675 2.616221 2.636655 2.783907 3.070764 2.639509 2.757303 2.845008 2.794590 2.856409 2.862142 2.799133 2.728136 2.773376 2.889844 5.169908 4.938378 57.389330 57.404284 57.412590 57.403091 57.408383 57.399267 57.388698 57.399104 57.387889 57.381765 57.378145 57.371253 57.390791 57.441379 105.847640 105.846533 6.924175665828D+02 PT6578S 2017-10-25T12:57:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H -0.247212 -0.216673 -0.379457 -0.383791 -0.380283 -0.375609 -0.335317 -0.497350 0.089279 0.282350 -0.108562 -0.778964 -0.304309 -0.445754 -0.129571 -0.690860 0.197663 0.198310 0.225851 0.199380 0.238371 0.212069 0.209945 0.202452 0.222540 0.228356 0.226609 0.230382 0.259240 0.244083 0.244647 0.212638 0.210516 0.237884 0.240058 0.213873 0.221988 0.225229 0.00000 -9.91480 -9.90630 -9.90562 -9.90126 -9.90105 -9.89843 -9.89824 -9.89607 -9.89581 -9.88981 -9.88693 -1.00073 -0.92426 -0.74052 -0.73248 -0.71849 -0.69229 -0.68119 -0.65744 -0.63076 -0.59524 -0.56913 -0.54288 -0.52091 -0.50766 -0.49435 -0.45110 -0.44642 -0.42939 -0.41983 -0.41412 -0.40261 -0.39977 -0.39576 -0.38533 -0.37753 -0.37219 -0.36569 -0.35728 -0.34135 -0.33510 -0.33277 -0.32818 -0.32314 -0.30679 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85928 0.95314 0.89199 1.10878 1.17465 1.12704 0.30786 0.38243 0.31484 1.13254 0.85917 0.97591 0.85731 1.16663 1.06945 1.13995 0.41452 0.22884 0.40740 1.17430 0.81425 0.72250 0.62654 0.87261 0.89289 0.88844 0.08740 0.13198 0.15368 1.17429 0.81423 0.72357 0.62143 0.87049 0.90134 0.88525 0.08215 0.15350 0.14364 1.17428 0.81423 0.72611 0.61242 0.86552 0.90627 0.89599 0.07283 0.14903 0.16151 1.17432 0.81423 0.72529 0.62579 0.85640 0.90104 0.88864 0.07131 0.15333 0.16158 1.17445 0.81413 0.74761 0.62947 0.84507 0.84420 0.88478 0.07794 0.15157 0.14716 1.17425 0.81424 0.72571 0.65198 0.87944 0.87947 0.92442 0.11140 0.14959 0.17656 1.17452 0.81391 0.74977 0.31762 0.84790 0.88539 0.79836 0.10524 0.04934 0.20489 1.17470 0.81406 0.81389 0.22125 0.77043 0.89070 0.75983 0.10921 0.04905 0.11256 1.17447 0.81380 0.74757 0.36549 0.85600 0.89782 0.80954 0.12941 0.09409 0.20088 1.17417 0.81433 0.72735 0.71333 0.91883 0.89643 0.92953 0.19860 0.17574 0.20514 1.17437 0.81411 0.75433 0.49756 0.82971 0.86440 0.92847 0.20044 0.12477 0.10474 1.17428 0.81428 0.72600 0.64247 0.88830 0.85484 0.92490 0.15278 0.07732 0.19165 1.17450 0.81407 0.75999 0.48774 0.79387 0.85357 0.91227 0.15295 0.06456 0.12073 1.17428 0.81440 0.72702 0.67730 0.90826 0.86728 0.91976 0.20493 0.14605 0.22930 0.51339 0.29518 0.51299 0.29251 0.51215 0.26502 0.51327 0.29414 0.51190 0.25800 0.51202 0.27767 0.51329 0.27934 0.51388 0.28564 0.51595 0.26155 0.50989 0.25952 0.50761 0.26401 0.50776 0.25879 0.50445 0.24745 0.50259 0.25001 0.50521 0.25036 0.51009 0.28068 0.51361 0.27888 0.51066 0.26118 0.51440 0.25034 0.51086 0.27616 0.51094 0.27146 0.51027 0.26497 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H -0.252436 -0.251724 -0.364590 -0.369898 -0.378201 -0.371938 -0.316388 -0.487055 0.053053 0.284324 -0.089072 -0.753462 -0.292902 -0.446828 -0.134248 -0.668580 0.191434 0.194499 0.222832 0.192581 0.230097 0.210304 0.207368 0.200481 0.222503 0.230596 0.228379 0.233441 0.248096 0.247400 0.244425 0.209233 0.207511 0.228159 0.235266 0.212980 0.217603 0.224756 0.00000 4.10183911e-01 5.62237843e-01 -3.54847811e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0426 1.4291 -0.9019 1.9856 -103.5185 -91.9550 -95.2676 -3.8026 1.9291 3.9876 -6.6048 4.9587 1.6461 -3.8026 1.9291 3.9876 30.8663 -12.4964 -27.6108 14.6919 116.9959 -11.6947 -1.9035 8.0581 -7.0878 -22.6048 -9903.0940 -2161.1168 -406.2783 -544.7331 173.0923 -345.8664 -39.7307 145.7692 -45.8414 -1956.9839 -1680.3983 -437.7065 122.7412 31.2017 -127.8135 0 -696.1377102 7.856E-9 1.786E-5 -4.9104933,3.6866696,1.2238237,-2.8271584,1.4342482,2.9647069 C01 [X(C14H22O2)] 0.4101839 0.5622378 -0.3548478 @ -0.000064270 0.000005601 0.000037985 0.000004843 0.000043436 0.000002510 0.000008476 -0.000003615 0.000013884 -0.000004697 -0.000003649 -0.000012072 0.000003200 0.000003023 -0.000027782 0.000011265 -0.000020530 0.000026719 0.000049671 -0.000037627 -0.000023827 0.000016737 0.000042072 -0.000006644 -0.000004478 -0.000012472 0.000007550 0.000012226 -0.000022859 -0.000046950 -0.000028522 -0.000009907 0.000013893 -0.000044889 -0.000036926 -0.000037013 0.000029957 0.000041708 0.000005625 -0.000009045 0.000037234 -0.000015410 -0.000023545 -0.000038162 -0.000004392 0.000014387 -0.000029050 0.000001647 0.000000530 -0.000011675 -0.000000059 0.000002884 -0.000000387 0.000007828 0.000000242 0.000003786 0.000005887 0.000005414 0.000004602 0.000004327 -0.000005070 0.000005523 0.000004481 -0.000000944 -0.000009130 0.000006321 0.000001074 -0.000000915 0.000011707 -0.000003180 -0.000003283 -0.000001181 -0.000009883 0.000005710 0.000006319 0.000003955 -0.000005555 -0.000002616 -0.000001350 0.000001703 0.000009966 0.000001041 -0.000016125 0.000012334 0.000017365 0.000009043 0.000006152 0.000006205 0.000022626 0.000001626 0.000011267 0.000008057 0.000002241 0.000002716 -0.000001239 0.000002407 0.000001099 0.000007290 -0.000000280 -0.000004974 -0.000008440 0.000006194 0.000010991 0.000006976 0.000001053 -0.000002369 0.000009953 -0.000004669 -0.000005654 0.000007727 -0.000007229 -0.000002674 0.000005476 -0.000008533 200.14859999999993 AuxInfo=1/0/N:16,12,14,15,13,11,9,8,6,4,3,5,7,10,2,1/CRV:4.3,5.3,6.2,7.2,14.3,15.1/rA:38OO1CCCCCCC2C3C2CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s8;s1s2;s9;s10;s11;;s13s14;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s14;s14;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000188525 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,12,14,15,13,11,9,8,6,4,3,5,7,10,2,1/CRV:4.3,5.3,6.2,7.2,14.3,15.1/rA:38OO1CCCCCCC2C3C2CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s8;s1s2;s9;s10;s11;;s13s14;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s14;s14;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13694.inp" -scrdir="/scratch/" chk=000188525-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 000188525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000039 0.081992 0.028053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.557695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.7234298558 204 472 204 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,12,14,15,13,11,9,8,6,4,3,5,7,10,2,1/CRV:4.3,5.3,6.2,7.2,14.3,15.1/rA:38OO1CCCCCCC2C3C2CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s8;s1s2;s9;s10;s11;;s13s14;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s14;s14;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335745 0.000000 3.874051 4.505742 0.000000 5.067612 5.529417 1.544935 0.000000 2.497912 3.354572 1.547076 2.570245 0.000000 6.409256 6.796341 2.572694 1.543783 3.951524 0.000000 1.495367 2.768333 2.549425 3.930860 1.533988 5.122109 0.000000 7.658107 7.960194 3.969431 2.590577 5.160808 1.556705 6.483058 0.000000 7.946923 8.552346 4.538007 3.114448 5.518279 2.538661 6.906686 1.474586 0.000000 1.399775 1.252570 4.617830 5.695991 3.235571 7.063403 2.460657 8.242134 8.645543 0.000000 8.378818 9.203175 5.285955 3.942505 6.079330 3.625068 7.464486 2.714329 1.239877 9.153199 0.000000 2.392606 2.470963 5.976426 6.957828 4.498546 8.395142 3.783933 9.494531 9.763054 1.513760 10.148137 0.000000 9.087149 10.102335 6.367635 5.123573 6.968805 4.985942 8.320374 4.146008 2.671452 9.915485 1.432448 10.766804 0.000000 10.350336 11.746402 8.173116 7.191424 8.586144 7.174423 9.755865 6.558817 5.106292 11.329752 3.891807 11.988178 2.548468 0.000000 9.345999 10.631076 6.834403 5.801530 7.398217 5.683291 8.611002 5.086836 3.658407 10.313263 2.488944 11.110445 1.368350 1.511317 0.000000 9.933113 11.540159 8.293001 7.530893 8.481749 7.761953 9.509333 7.407121 6.007353 10.969515 4.856709 11.478958 3.637323 1.552312 2.546901 0.000000 4.155016 5.192181 1.110194 2.179202 2.186712 2.803586 2.781911 4.256494 4.681884 5.136991 5.324224 6.447091 6.327408 7.911581 6.588646 7.965826 0.000000 4.179624 4.345466 1.109997 2.181139 2.183555 2.799566 2.779359 4.255327 5.118266 4.716528 6.023107 6.182539 7.213822 9.134959 7.747660 9.333349 1.779031 0.000000 5.187235 5.974231 2.183094 1.108078 2.806362 2.174887 4.228789 2.812858 2.766126 5.935454 3.280766 7.045755 4.279897 6.214978 4.888219 6.477400 2.533083 3.097783 0.000000 5.195940 5.244760 2.179754 1.109876 2.793087 2.179324 4.218878 2.820332 3.458403 5.563836 4.325524 6.791536 5.506154 7.710614 6.364325 8.096312 3.094792 2.536775 1.776949 0.000000 2.750802 2.855722 2.182191 2.808297 1.106412 4.243167 2.164388 5.286333 5.730704 2.996777 6.348565 4.240497 7.271174 9.042811 7.863236 9.005824 3.099450 2.530619 3.146355 2.574155 0.000000 2.709359 4.028982 2.185169 2.806324 1.107238 4.248391 2.168482 5.287917 5.342116 3.619971 5.685085 4.612582 6.385986 7.796775 6.717191 7.569705 2.541469 3.099585 2.586781 3.124280 1.784977 0.000000 6.587810 7.271257 2.804091 2.181420 4.247563 1.107762 5.245236 2.184449 2.791713 7.416917 3.687693 8.741378 4.943171 6.885382 5.395164 7.423139 2.577748 3.123152 2.534129 3.095754 4.783531 4.449708 0.000000 6.607345 6.695370 2.813629 2.182186 4.248682 1.108889 5.251771 2.174372 3.463501 7.134129 4.628417 8.547903 6.024075 8.252064 6.752945 8.865695 3.146764 2.583438 3.092841 2.529328 4.434569 4.789660 1.781300 0.000000 2.057735 3.758116 2.838741 4.272296 2.197007 5.306316 1.102787 6.722077 7.053115 3.285715 7.535068 4.427566 8.324443 9.561515 8.448842 9.237900 2.618319 3.171930 4.460552 4.800061 3.097170 2.528640 5.195994 5.506718 0.000000 2.124695 2.443387 2.825506 4.259627 2.188944 5.288111 1.105304 6.705475 7.340883 2.582408 8.039919 4.042684 9.016994 10.604378 9.386024 10.453411 3.162289 2.599799 4.798145 4.441605 2.512761 3.095762 5.476359 5.182845 1.811946 0.000000 7.757839 7.775699 4.265224 2.829994 5.288952 2.186958 6.672744 1.109236 2.117336 8.164882 3.260863 9.389237 4.627522 7.141722 5.736647 8.001273 4.797494 4.450460 3.155584 2.605881 5.179789 5.481061 3.096383 2.511266 7.079879 6.829867 0.000000 8.559128 8.818217 4.754981 3.531949 6.074430 2.186793 7.302981 1.109042 2.115547 9.155241 3.249223 10.458548 4.628905 6.969259 5.503599 7.947457 4.922892 4.888434 3.836301 3.803296 6.239767 6.268929 2.524345 2.454672 7.478437 7.438623 1.775407 0.000000 2.542710 3.264891 6.388641 7.478215 4.937601 8.886819 4.007497 10.053635 10.261478 2.164955 10.588721 1.101824 11.145852 12.187964 11.362573 11.568014 6.687414 6.643676 7.506076 7.454729 4.904566 4.958733 9.109467 9.078996 4.395717 4.346603 10.052232 11.001436 0.000000 2.796114 3.071303 6.081658 6.864217 4.544999 8.367874 4.160257 9.334073 9.470016 2.151621 9.756173 1.105200 10.272486 11.424250 10.630678 10.884209 6.597225 6.437196 6.812360 6.643072 4.213247 4.445710 8.755805 8.632510 4.821135 4.610393 9.190991 10.352846 1.780696 0.000000 3.320101 2.644135 6.728711 7.692238 5.306406 9.102261 4.590002 10.185441 10.542985 2.150373 10.987702 1.099872 11.653693 12.964918 12.066394 12.494858 7.278226 6.802311 7.869363 7.418800 4.902872 5.540619 9.519663 9.160492 5.305367 4.635315 9.995261 11.132657 1.808717 1.792913 0.000000 11.221356 12.653162 8.901912 7.935541 9.426499 7.749690 10.557341 7.098033 5.680482 12.247032 4.508838 12.946921 3.252299 1.110207 2.151802 2.175056 8.557303 9.825166 7.015620 8.515951 9.935984 8.677191 7.360844 8.794289 10.296032 11.380033 7.756198 7.358956 13.115013 12.421706 13.936806 0.000000 10.802702 12.066418 8.656334 7.559373 9.011064 7.584569 10.264790 6.809127 5.334653 11.686956 4.095600 12.301180 2.663332 1.106902 2.155766 2.190577 8.521215 9.606599 6.584228 7.936639 9.348504 8.220297 7.440006 8.649055 10.172975 11.104532 7.244072 7.243868 12.570598 11.667995 13.238605 1.779092 0.000000 9.654987 10.552911 7.081309 5.759314 7.571591 5.708358 8.982297 4.715386 3.291418 10.385575 2.159698 11.162976 1.101330 2.758409 2.124408 3.894995 7.165154 7.914781 4.923015 5.960233 7.743551 6.967942 5.820286 6.706210 9.079307 9.681173 4.977061 5.213849 11.600221 10.586820 12.011040 3.508873 2.406468 0.000000 8.977880 10.375646 6.406720 5.538667 7.063043 5.341299 8.161593 4.978817 3.689979 10.036586 2.736117 10.892451 2.129581 2.234254 1.100407 2.887945 6.002540 7.306156 4.678773 6.264760 7.659464 6.422140 4.859127 6.395087 7.883402 8.922809 5.789831 5.338992 11.074648 10.503962 11.876272 2.591083 3.126129 3.098311 0.000000 9.640077 11.379010 8.035949 7.431412 8.267353 7.627739 9.171768 7.450622 6.134108 10.768990 5.081808 11.312349 4.053376 2.205051 2.805607 1.105882 7.573037 9.069828 6.412113 8.122359 8.910118 7.372147 7.150239 8.713998 8.782450 10.116941 8.158548 7.955548 11.318815 10.798571 12.360448 2.544344 3.114273 4.558120 2.705079 0.000000 10.855879 12.498581 9.373327 8.617588 9.505791 8.858364 10.506546 8.458766 7.036862 11.884014 5.855013 12.309929 4.556143 2.203262 3.502799 1.105422 9.045283 10.422155 7.555248 9.154706 10.014029 8.561807 8.522257 9.962020 10.223718 11.474427 9.025502 8.976755 12.368570 11.671508 13.326040 2.502758 2.537945 4.649160 3.896961 1.787917 0.000000 9.177665 10.753068 7.800205 7.065768 7.823945 7.498833 8.865984 7.212878 5.850174 10.155340 4.750876 10.590584 3.622927 2.201735 2.830226 1.104552 7.569597 8.870663 5.973362 7.548726 8.282588 6.859857 7.270929 8.606832 8.670107 9.840132 7.708920 7.886057 10.705329 9.943115 11.591013 3.101084 2.547081 3.792822 3.247607 1.786288 1.791599 0.000000 C14H22O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,12,14,15,13,11,9,8,6,4,3,5,7,10,2,1/CRV:4.3,5.3,6.2,7.2,14.3,15.1/rA:38OO1CCCCCCC2C3C2CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s8;s1s2;s9;s10;s11;;s13s14;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s14;s14;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6001745 0.1292775 0.1110908 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= 9870 NPrTT= 49230 LenC2= 7912 LenP2D= 24516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.31D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.745802416265 -695.762806764756 -0.017004348491 -695.966659465613 -0.203852700857 -695.333388176718 0.633271288895 -696.083673630948 -0.750285454230 -696.134180263476 -0.050506632528 -696.137308829647 -0.003128566171 -696.137452500009 -0.000143670362 -696.137485551583 -0.000033051573 -696.137498500548 -0.000012948965 -696.137719518816 -0.000221018268 -696.137719261702 0.000000257115 -696.137719763945 -0.000000502243 -696.137719812275 -0.000000048330 -696.137719846770 -0.000000034495 -696.137719847605 -0.000000000835 -696.137719847619 -0.000000000013 -696.137719847608 0.000000000011 -696.137719848 18 6.924175235772e+02 -3.531624773637e+03 1.187346100357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943125. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 2.19D+02 9.02D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 8.16D+01 2.51D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 2.98D-01 4.24D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 3.93D-05 4.87D-04. 52 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 2.27D-09 3.87D-06. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 1.01D-13 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 511 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.358 -31.790 184.818 -9.344 6.939 126.342 269.598 -95.085 329.248 -28.630 35.108 220.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1690.400S 2017-10-25T13:04:47.000+02:00 -18.79965 -18.75616 -10.02662 -9.94938 -9.91893 -9.91481 -9.90630 -9.90562 -9.90126 -9.90105 -9.89844 -9.89823 -9.89608 -9.89582 -9.88982 -9.88693 -1.00072 -0.92426 -0.74052 -0.73248 -0.71849 -0.69229 -0.68119 -0.65744 -0.63076 -0.59524 -0.56913 -0.54288 -0.52092 -0.50766 -0.49434 -0.45110 -0.44642 -0.42939 -0.41983 -0.41412 -0.40262 -0.39977 -0.39576 -0.38532 -0.37754 -0.37219 -0.36569 -0.35728 -0.34135 -0.33510 -0.33277 -0.32818 -0.32314 -0.30679 -0.30262 -0.29729 -0.29348 -0.29198 -0.28493 -0.28047 -0.27191 -0.24840 -0.22351 -0.21934 -0.19113 -0.04658 -0.04130 0.01952 0.05054 0.07529 0.08591 0.09022 0.09272 0.10114 0.10660 0.10828 0.11555 0.12824 0.13102 0.13489 0.13949 0.14617 0.14771 0.15305 0.15788 0.16223 0.16598 0.16993 0.17268 0.17548 0.17733 0.18176 0.18422 0.19152 0.19287 0.20348 0.21093 0.21336 0.21739 0.22597 0.23342 0.23947 0.24548 0.24983 0.25360 0.25936 0.26047 0.26769 0.27194 0.28258 0.28476 0.28887 0.30004 0.30591 0.30855 0.31049 0.32324 0.33186 0.33854 0.34051 0.34424 0.36003 0.37507 0.38770 0.39158 0.39644 0.40781 0.41677 0.42657 0.43404 0.43773 0.44677 0.45776 0.47728 0.48234 0.48746 0.49290 0.51455 0.52042 0.53979 0.54513 0.56095 0.57184 0.62224 0.63429 0.64876 0.66254 0.68185 0.70683 0.73799 0.76420 0.80975 0.83859 0.84262 0.85801 0.87892 0.88602 0.89958 0.90948 0.91718 0.92652 0.94183 0.96029 0.99237 0.99954 1.00801 1.01856 1.02591 1.03773 1.04931 1.07724 1.08052 1.08694 1.09659 1.10536 1.10610 1.12661 1.14938 1.15400 1.16184 1.18971 1.20641 1.24118 1.26678 1.27688 1.31523 1.33885 1.34610 1.36094 1.47396 1.63637 1.71935 22.34848 22.37147 22.48773 22.50509 22.55641 22.57757 22.60859 22.61119 22.64016 22.65339 22.66850 22.67868 22.72142 22.84565 41.50582 41.52521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H -0.252459 -0.251778 -0.364664 -0.369977 -0.378304 -0.371941 -0.316335 -0.487097 0.053009 0.284433 -0.089055 -0.753471 -0.292932 -0.446770 -0.134226 -0.668544 0.191476 0.194530 0.222850 0.192628 0.230123 0.210334 0.207388 0.200487 0.222504 0.230583 0.228399 0.233450 0.248094 0.247391 0.244426 0.209232 0.207513 0.228156 0.235243 0.212967 0.217585 0.224751 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 O O C C C C C C C C C C C C C C -0.252459 -0.251778 0.021342 0.045501 0.062153 0.035934 0.136752 -0.025248 0.053009 0.284433 -0.089055 -0.013559 -0.064776 -0.030025 0.101017 -0.013241 0.00000 -4.65938555e-01 5.02553131e-01 3.75158227e-01 1.90358143e+02 -3.17899210e+01 1.84817679e+02 -9.34408131e+00 6.93928555e+00 1.26342090e+02 -25.1320 -3.2690 -0.5147 -0.0005 0.0001 0.0003 12.2000 14.0082 25.2230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.6181 13.6452 23.0423 32.3071 39.8049 58.0904 65.5220 78.0582 82.4501 101.7545 109.9159 124.8083 136.3724 173.4828 213.6901 226.2653 263.6259 278.9039 283.2525 308.1373 355.4296 381.7619 412.9789 444.1923 465.2923 494.4744 558.8283 568.4932 626.5241 727.8253 743.0685 760.6647 777.3806 794.4004 827.4050 836.2286 866.0707 902.1837 938.4406 951.4217 963.2766 984.0435 1000.7701 1019.8961 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