Gaussian 09 GINC-KIMIK2073 CBGUSER 000203307 EM64L-G09RevD.01 6-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 303.16356099999985 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,14,13,12,10,11,9,8,6,7,4,5,3,2,1/E:(1,2)(5,6)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,19.4/rA:39SP4OOOO1O1O1C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s1;s2;s1;s9;s3;s10s11;s9;s11s13;s10;s1;s4;s5;s17;s18;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12233.inp" -scrdir="/scratch/" chk=000203307.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 000203307 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 32 31 16 16 16 16 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 2 3 4 5 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 9 16 3 4 5 8 11 17 18 10 13 12 15 12 14 21 14 22 23 24 25 26 27 28 29 19 30 31 20 32 33 34 35 36 37 38 39 1.4575 1.4567 1.7248 1.7596 1.6792 1.6399 1.6153 1.4654 1.3674 1.4555 1.4739 1.4047 1.4067 1.4062 1.4888 1.3956 1.4126 1.0971 1.3858 1.1006 1.0869 1.1 1.0978 1.114 1.0937 1.1009 1.099 1.5168 1.1078 1.1103 1.5143 1.1077 1.1072 1.0979 1.1003 1.0992 1.0958 1.0991 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 9 3 3 3 4 4 5 2 2 2 1 1 10 9 9 12 3 3 12 10 10 11 9 9 14 11 11 13 10 10 10 24 24 25 1 1 1 27 27 28 4 4 4 19 19 30 5 5 5 20 20 32 17 17 17 34 34 35 18 18 18 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 9 16 9 16 16 4 5 8 5 8 8 11 17 18 10 13 13 12 15 15 12 14 14 11 21 21 14 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 30 31 30 31 31 20 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.5502 107.9564 107.4459 110.2239 107.3019 104.4303 98.683 98.564 118.0696 102.0802 118.0186 117.8237 124.2121 117.003 116.5624 122.7921 117.2963 119.862 119.8573 121.4446 118.6961 125.1798 112.8245 121.9798 118.9348 119.2451 121.782 121.1926 119.363 119.4442 118.1376 119.6686 122.1832 112.9355 112.4136 111.8 106.8076 105.8977 106.5143 114.4265 111.7508 112.2976 105.7943 106.6024 105.3172 111.2009 109.986 100.519 112.8179 112.0877 109.5588 102.7752 108.1365 109.2718 112.5539 112.5722 111.0826 110.9681 111.3991 113.0284 106.9605 106.6765 107.4891 111.607 111.4071 111.0037 108.2515 108.0859 106.2667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 16 16 6 6 6 7 7 7 9 9 9 4 5 8 3 5 8 3 4 8 2 2 2 2 2 2 2 2 1 1 13 13 1 1 10 10 9 9 15 15 9 9 9 12 12 12 3 3 14 14 3 3 12 12 9 9 22 22 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 3 3 3 4 4 4 5 5 5 11 11 17 17 17 18 18 18 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 13 10 13 10 13 27 28 29 27 28 29 27 28 29 11 11 11 17 17 17 18 18 18 12 14 19 30 31 20 32 33 12 15 12 15 14 22 14 22 11 21 11 21 24 25 26 24 25 26 10 21 10 21 13 23 13 23 11 23 11 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -169.8245 7.6064 -38.9201 138.5107 76.0451 -106.5241 -109.539 10.6638 128.7638 121.9541 -117.843 0.2569 4.9521 125.1549 -116.7452 -106.7804 149.5046 21.5351 105.1791 -154.0585 -23.1707 52.841 -48.0159 -179.0228 -18.7142 162.7188 -74.881 50.8292 166.2871 174.4905 -66.2925 54.7395 179.5987 -0.9345 2.2314 -178.3018 -179.4552 0.348 -1.9456 177.8576 -1.6043 -179.3994 178.9142 1.1192 166.0403 -73.018 46.7266 -14.4869 106.4548 -133.8006 -177.76 -0.0232 0.6828 178.4195 178.2453 -0.5944 -0.3738 -179.2135 0.9995 179.8083 -178.8036 0.0052 -158.0213 -38.9625 82.1887 77.8589 -163.0823 -41.9312 -46.3838 72.675 -166.1739 176.1863 -62.676 55.54 60.0963 -178.7661 -60.5501 -66.3778 54.7598 172.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 68371 LenC2= 11753 LenP2D= 35854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.59D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00117 0.00165 0.00286 0.00289 0.00326 0.00578 0.00656 0.00874 0.01361 0.01615 0.01808 0.01941 0.01985 0.02104 0.02121 0.02144 0.02179 0.02366 0.02741 0.05347 0.05432 0.05500 0.05647 0.05670 0.05689 0.05802 0.05816 0.05946 0.06696 0.07128 0.07391 0.08001 0.09068 0.09994 0.11019 0.11087 0.12185 0.12513 0.12740 0.13406 0.13967 0.14132 0.15119 0.15313 0.15598 0.15728 0.15820 0.15934 0.15987 0.16011 0.16030 0.16041 0.16055 0.16100 0.16257 0.16367 0.16482 0.17056 0.17762 0.19818 0.20865 0.21645 0.22365 0.22592 0.22905 0.23758 0.24446 0.24861 0.25357 0.25958 0.27797 0.28479 0.30343 0.30951 0.31265 0.32301 0.32654 0.32803 0.32860 0.32903 0.33144 0.33568 0.33592 0.33636 0.33671 0.33702 0.33735 0.33837 0.33862 0.33974 0.34047 0.34117 0.34249 0.34437 0.35124 0.35197 0.35931 0.38085 0.40142 0.42000 0.42454 0.43935 0.45116 0.45789 0.47407 0.47645 0.51435 0.54953 0.76253 0.88031 RFO step: Lambda=-1.03804673D-07. 1 2 3 0.00228262 0.00000170 0.00000000 0.00000075 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3.09616 3.09443 3.61307 3.61882 3.31277 3.26664 3.20983 2.99360 2.67521 2.83733 2.84459 2.67569 2.65744 2.68234 2.86937 2.67292 2.66785 2.07061 2.66002 2.07070 2.06541 2.08261 2.09390 2.08491 2.07590 2.07704 2.07531 2.88855 2.08900 2.08298 2.87937 2.08663 2.08908 2.09061 2.08524 2.08656 2.08987 2.08389 2.08384 2.10276 1.85069 1.85484 1.93146 1.86908 1.83707 1.76489 1.72100 2.06301 1.84574 2.02251 2.00546 2.15761 2.06854 2.10926 2.13224 1.98459 2.16493 2.02624 2.16520 2.09175 2.12996 2.02576 2.12570 2.10462 2.08667 2.09180 2.07579 2.08095 2.12638 2.06886 2.08996 2.12432 1.92815 1.93621 1.94422 1.86707 1.90123 1.88463 1.86605 1.82219 1.87693 1.95780 1.97462 1.95534 1.93624 1.90898 1.79423 1.94705 1.95736 1.91390 1.84111 1.88542 1.89307 1.96247 1.96249 1.91513 1.91376 1.93286 1.93688 1.89129 1.88609 1.90179 1.91259 1.93492 1.93124 1.89529 1.89367 1.89525 -3.03843 0.04786 -0.73010 2.35620 1.28346 -1.91342 -0.95984 1.11778 -3.08554 3.05470 -1.15088 0.92900 0.99852 3.07613 -1.12718 -1.42889 2.96873 0.79820 2.30731 -2.18951 0.05408 0.93748 -0.88122 -3.13486 -0.71218 2.49205 -1.52092 0.63417 2.66683 3.07024 -1.11074 0.96406 3.09418 -0.04788 0.01369 -3.12837 -3.10900 0.02107 -0.02389 3.10617 0.00480 -3.12187 -3.13635 0.02017 2.76434 -1.45133 0.64873 -0.37773 1.68978 -2.49334 -3.08833 0.03829 -0.01294 3.11368 3.08191 -0.04990 0.00280 -3.12902 0.01483 -3.13674 -3.11492 0.01670 -3.04022 -0.95395 1.16063 1.10989 -3.08703 -0.97245 -1.04489 1.04138 -3.12723 3.12792 -1.06349 1.04044 1.07701 -3.11440 -1.01046 -1.09513 0.99665 3.10058 -0.00003 0.00000 -0.00007 -0.00003 0.00007 -0.00003 -0.00002 0.00005 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00005 -0.00004 -0.00002 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0.00012 0.00020 -0.00011 0.00013 -0.00009 -0.00009 -0.00002 -0.00007 -0.00002 0.00012 0.00003 -0.00006 0.00000 -0.00006 0.00002 0.00000 -0.00016 0.00006 0.00014 0.00005 0.00004 -0.00004 0.00002 -0.00003 -0.00003 -0.00010 0.00013 -0.00005 0.00019 -0.00012 0.00011 0.00134 0.00127 0.00144 0.00129 0.00122 0.00138 0.00141 0.00134 0.00150 -0.00123 -0.00116 -0.00129 0.00049 0.00049 0.00040 -0.00081 -0.00094 -0.00069 0.00143 0.00193 0.00061 0.00056 0.00055 -0.00124 -0.00125 -0.00119 -0.00009 -0.00018 -0.00036 -0.00045 0.00010 -0.00032 0.00034 -0.00008 0.00019 0.00032 0.00028 0.00040 -0.00129 -0.00132 -0.00122 -0.00139 -0.00141 -0.00131 0.00051 0.00039 -0.00002 -0.00015 -0.00050 -0.00025 -0.00001 0.00025 -0.00014 -0.00040 0.00029 0.00003 0.00103 0.00080 0.00099 0.00109 0.00086 0.00105 0.00125 0.00102 0.00121 -0.00053 -0.00046 -0.00050 -0.00048 -0.00040 -0.00044 -0.00046 -0.00038 -0.00042 3.09613 3.09444 3.61255 3.61856 3.31300 3.26658 3.20978 2.99370 2.67514 2.83740 2.84450 2.67570 2.65743 2.68235 2.86935 2.67286 2.66787 2.07060 2.66000 2.07070 2.06540 2.08265 2.09391 2.08484 2.07590 2.07703 2.07537 2.88841 2.08898 2.08297 2.87939 2.08662 2.08909 2.09061 2.08530 2.08648 2.08986 2.08388 2.08385 2.10280 1.85078 1.85486 1.93139 1.86909 1.83699 1.76504 1.72098 2.06309 1.84564 2.02233 2.00555 2.15794 2.06829 2.10921 2.13211 1.98473 2.16492 2.02625 2.16522 2.09171 2.13005 2.02564 2.12571 2.10460 2.08670 2.09179 2.07579 2.08095 2.12638 2.06886 2.08998 2.12430 1.92812 1.93621 1.94427 1.86707 1.90116 1.88468 1.86603 1.82220 1.87697 1.95774 1.97453 1.95546 1.93643 1.90887 1.79436 1.94696 1.95727 1.91388 1.84104 1.88540 1.89320 1.96250 1.96243 1.91513 1.91369 1.93288 1.93688 1.89113 1.88615 1.90193 1.91264 1.93497 1.93120 1.89530 1.89364 1.89522 -3.03854 0.04800 -0.73014 2.35639 1.28334 -1.91331 -0.95849 1.11905 -3.08410 3.05598 -1.14966 0.93037 0.99993 3.07747 -1.12568 -1.43013 2.96758 0.79690 2.30780 -2.18902 0.05448 0.93668 -0.88216 -3.13555 -0.71076 2.49398 -1.52031 0.63472 2.66738 3.06901 -1.11199 0.96287 3.09408 -0.04806 0.01333 -3.12881 -3.10890 0.02075 -0.02355 3.10609 0.00499 -3.12155 -3.13608 0.02057 2.76305 -1.45265 0.64751 -0.37911 1.68837 -2.49465 -3.08781 0.03868 -0.01297 3.11353 3.08141 -0.05015 0.00279 -3.12877 0.01469 -3.13714 -3.11463 0.01673 -3.03919 -0.95315 1.16161 1.11098 -3.08617 -0.97140 -1.04364 1.04240 -3.12602 3.12738 -1.06395 1.03995 1.07653 -3.11480 -1.01091 -1.09559 0.99627 3.10016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000016 0.009137 0.002283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.048537e-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 1 1 1 1 2 2 2 2 3 4 5 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 9 16 3 4 5 8 11 17 18 10 13 12 15 12 14 21 14 22 23 24 25 26 27 28 29 19 30 31 20 32 33 34 35 36 37 38 39 1.6384 1.6375 1.912 1.915 1.753 1.7286 1.6986 1.5841 1.4157 1.5015 1.5053 1.4159 1.4063 1.4194 1.5184 1.4144 1.4118 1.0957 1.4076 1.0958 1.093 1.1021 1.108 1.1033 1.0985 1.0991 1.0982 1.5286 1.1055 1.1023 1.5237 1.1042 1.1055 1.1063 1.1035 1.1042 1.1059 1.1027 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 6 6 6 7 7 9 3 3 3 4 4 5 2 2 2 1 1 10 9 9 12 3 3 12 10 10 11 9 9 14 11 11 13 10 10 10 24 24 25 1 1 1 27 27 28 4 4 4 19 19 30 5 5 5 20 20 32 17 17 17 34 34 35 18 18 18 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 9 16 9 16 16 4 5 8 5 8 8 11 17 18 10 13 13 12 15 15 12 14 14 11 21 21 14 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 30 31 30 31 31 20 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.4795 106.037 106.2747 110.6645 107.0906 105.2564 101.1205 98.6062 118.202 105.7532 115.881 114.9042 123.622 118.5188 120.8518 122.1681 113.7085 124.0414 116.095 124.0567 119.8483 122.0379 116.0676 121.7937 120.5857 119.5573 119.8515 118.9339 119.2298 121.8328 118.5368 119.746 121.7148 110.475 110.9369 111.3957 106.9754 108.9324 107.9811 106.9165 104.404 107.54 112.1736 113.1373 112.0326 110.9382 109.3767 102.8019 111.5577 112.1485 109.6586 105.4879 108.0267 108.4652 112.4414 112.4425 109.7289 109.6501 110.7446 110.9748 108.3629 108.065 108.9644 109.5833 110.863 110.652 108.5918 108.4995 108.59 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 7 7 16 16 6 6 6 7 7 7 9 9 9 4 5 8 3 5 8 3 4 8 2 2 2 2 2 2 2 2 1 1 13 13 1 1 10 10 9 9 15 15 9 9 9 12 12 12 3 3 14 14 3 3 12 12 9 9 22 22 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 3 3 3 4 4 4 5 5 5 11 11 17 17 17 18 18 18 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 13 10 13 10 13 27 28 29 27 28 29 27 28 29 11 11 11 17 17 17 18 18 18 12 14 19 30 31 20 32 33 12 15 12 15 14 22 14 22 11 21 11 21 24 25 26 24 25 26 10 21 10 21 13 23 13 23 11 23 11 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -174.0895 2.7425 -41.8314 135.0006 73.537 -109.6311 -54.9946 64.0439 -176.7883 175.0212 -65.9403 53.2276 57.2109 176.2494 -64.5827 -81.8696 170.0959 45.7334 132.1989 -125.4497 3.0985 53.7139 -50.4901 -179.6142 -40.805 142.7841 -87.1424 36.335 152.7981 175.912 -63.6405 55.2367 177.2834 -2.7431 0.7843 -179.2422 -178.1325 1.2069 -1.3689 177.9705 0.275 -178.8698 -179.6997 1.1555 158.3852 -83.1552 37.1695 -21.6422 96.8174 -142.858 -176.9481 2.1941 -0.7416 178.4006 176.5806 -2.8593 0.1602 -179.2796 0.85 -179.7218 -178.4716 0.9567 -174.1917 -54.6572 66.4989 63.5918 -176.8736 -55.7175 -59.8678 59.6668 -179.1771 179.2164 -60.9337 59.613 61.7081 -178.442 -57.8953 -62.7462 57.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.16356099999985 AuxInfo=1/0/N:19,20,15,16,17,18,14,13,12,10,11,9,8,6,7,4,5,3,2,1/E:(1,2)(5,6)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,19.4/rA:39SP4OOOO1O1O1C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s1;s2;s1;s9;s3;s10s11;s9;s11s13;s10;s1;s4;s5;s17;s18;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.058764 0.000000 5.862532 1.679209 0.000000 7.695897 1.639898 2.518026 0.000000 8.217485 1.615319 2.497367 2.531259 0.000000 1.457508 7.780076 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4.846162 4.229129 1.098518 7.319615 9.492747 6.000117 10.992012 5.797482 3.723938 5.580674 5.301530 3.836629 4.275282 0.000000 2.433609 8.923702 7.968553 8.901669 10.438387 3.025039 3.058023 8.887369 3.962196 4.681401 6.577071 5.996306 4.802579 6.089898 4.568023 1.099120 8.924545 10.928247 7.595197 12.390640 6.748175 4.692896 6.889180 5.638562 4.247771 4.179666 1.823784 0.000000 2.478078 7.585526 6.871743 7.638338 9.179828 3.765159 3.003603 7.347108 3.224643 3.434606 5.529407 4.702441 4.357404 5.408896 3.071164 1.098206 7.534857 9.852746 6.191211 11.297973 5.281794 4.667600 6.355397 4.096217 2.517121 2.964580 1.833269 1.822016 0.000000 8.521609 2.845655 4.328834 2.139565 3.866107 9.394890 9.340361 2.737125 6.835074 6.015730 4.879942 4.942052 6.827429 5.908420 6.577271 8.425844 1.105453 4.795224 2.190949 5.829932 4.492542 7.741265 6.206236 6.359637 6.408205 7.674146 8.002443 9.507804 7.993497 0.000000 8.741973 3.602298 4.700250 2.050068 4.442285 9.352992 9.819999 4.147289 7.117274 6.625398 5.235544 5.645975 6.836284 5.901195 7.424335 8.550940 1.102266 4.839073 2.195881 5.961017 5.521222 7.572546 5.960805 7.443071 7.201947 8.481037 7.918169 9.602929 8.304312 1.804678 0.000000 8.434058 3.042542 2.671290 3.592402 2.124591 8.650158 9.269653 4.474841 6.601780 6.390226 3.966309 5.129059 5.776251 4.379335 7.661323 9.387512 5.070736 1.104198 5.955308 2.196685 5.253949 6.392851 3.882591 7.572917 8.201575 8.411343 9.020248 10.392893 9.445669 5.412458 5.405767 0.000000 9.207674 2.985962 3.408860 2.770791 2.131232 9.484978 10.180673 4.440502 7.354100 7.065451 4.700178 5.769409 6.583821 5.198317 8.270093 9.840404 4.068716 1.105494 5.241251 2.197693 5.785794 7.221750 4.735044 8.187154 8.599022 9.157136 9.337751 10.886780 9.834774 4.429090 4.106031 1.807071 0.000000 7.522307 4.493495 5.313824 3.449446 5.920401 8.391889 8.498062 4.378323 6.209192 5.608725 5.218647 5.063283 6.374630 5.899577 6.018069 6.907128 2.167420 6.654311 1.106306 7.931450 4.932644 7.146747 6.348573 6.139412 5.478212 7.054221 6.355758 7.909775 6.470271 2.551640 2.534638 6.993259 6.148758 0.000000 6.452790 3.913754 4.219597 2.718256 5.348635 7.076429 7.637148 4.336943 5.055183 4.774298 4.017481 4.226221 4.925842 4.404999 5.582834 6.070253 2.179213 5.799759 1.103460 7.226476 4.451806 5.601910 4.733340 5.909729 5.231918 6.551379 5.390468 7.098087 5.889476 3.106283 2.548552 5.915435 5.263519 1.791843 0.000000 6.207791 3.276332 3.863526 2.815976 4.915270 7.187742 7.065695 3.056159 4.715432 3.952624 3.613869 3.300576 4.979430 4.482080 4.450727 5.936693 2.182646 5.797247 1.104160 7.147343 3.153070 5.889332 5.100330 4.522251 4.118442 5.521402 5.554791 7.009706 5.483420 2.520848 3.111717 5.964362 5.546615 1.789042 1.796859 0.000000 10.979312 4.912025 5.116842 5.230354 3.389070 11.151091 11.798366 6.155986 9.144456 8.873303 6.475163 7.554599 8.302190 6.905425 10.071000 11.894472 6.501872 2.162010 7.725843 1.105912 7.509476 8.860995 6.316377 9.869710 10.581261 10.857178 11.480948 12.909390 11.928262 6.655155 6.540900 2.546085 2.553491 8.630248 7.794015 7.918580 0.000000 11.142635 4.268645 5.066781 4.658304 2.662453 11.557049 11.882887 5.213957 9.241704 8.718949 6.480412 7.318969 8.621700 7.226290 9.737731 11.892049 5.680978 2.175888 7.051145 1.102747 7.035434 9.346342 6.864529 9.397787 10.158922 10.621737 11.515338 12.956080 11.765469 5.569422 5.756585 3.109962 2.535844 7.841494 7.358624 7.233352 1.793524 0.000000 10.513028 4.299457 4.601351 5.179098 2.648023 10.885295 11.113175 5.231953 8.654955 8.178936 5.968456 6.822308 8.023885 6.663325 9.222317 11.517837 6.423863 2.173208 7.585569 1.102721 6.599486 8.725194 6.310632 8.862895 9.819068 9.983446 11.256829 12.542269 11.438403 6.364475 6.732325 2.536752 3.109048 8.507083 7.828834 7.547742 1.792464 1.790912 0.000000 0.5577304 0.1220220 0.1146531 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 68371 LenC2= 11538 LenP2D= 34676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.38D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 242 242 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1656.88199201457 -1656.80364495466 0.078347059910 -1657.45445642769 -0.650811473030 -1657.61091017696 -0.156453749278 -1657.73397092088 -0.123060743918 -1657.75107089552 -0.017099974640 -1657.75328499203 -0.002214096510 -1657.75365317980 -0.000368187764 -1657.75371006462 -0.000056884826 -1657.75371159365 -0.000001529027 -1657.75378105422 -0.000069460571 -1657.75378248620 -0.000001431977 -1657.75378158578 0.000000900416 -1657.75378306410 -0.000001478322 -1657.75378309278 -0.000000028676 -1657.75378309459 -0.000000001808 -1657.75378309464 -0.000000000052 -1657.75378309465 -0.000000000017 -1657.75378309468 -0.000000000026 -1657.75378309 19 1.654152591711e+03 -7.943754120687e+03 2.612176795042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. 1.91363627e+00 1.58042959e+00 -1.54997076e+00 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 16 15 8 8 8 8 8 8 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 0.060227834 0.078480392 -0.024199607 0.022910169 -0.051018002 -0.059542579 -0.002482552 -0.015657452 -0.003648297 0.020130585 0.010246981 -0.020098979 0.022581500 -0.019310855 0.015019359 -0.046931454 -0.120826983 -0.124838453 -0.081341001 -0.008240878 0.161912470 -0.039115974 0.076051696 0.100170547 0.068190718 -0.009518406 0.000889054 -0.001086005 0.005725057 0.004238892 -0.015765627 -0.011883293 -0.017065152 -0.002214075 0.002234575 0.008274672 -0.012650246 -0.007566569 -0.014776703 0.001140545 0.002635589 0.006686597 -0.012935528 0.003328503 0.023776137 -0.016955373 0.069068596 -0.030616075 0.013744471 0.016702979 -0.015248997 0.011370662 -0.014759613 -0.001807737 -0.009568018 0.003727662 -0.003170387 0.006057702 -0.005863979 0.002342492 -0.001155144 -0.001956990 -0.002597836 -0.000288218 0.002431725 0.002990524 0.002427398 -0.001878137 -0.002026866 0.005415764 0.000994542 -0.001642141 -0.002470915 0.005434902 -0.003015382 0.004871419 0.003347178 -0.004938825 0.008003629 -0.002698672 0.001153461 0.000214225 -0.009300384 -0.000429783 0.000772828 -0.005086941 0.007435472 -0.000773648 0.000199655 -0.001598074 -0.005728071 0.005225495 0.003166710 0.002835045 0.001681767 -0.001323282 -0.001959231 -0.002096039 0.000443803 0.000984613 0.005146658 -0.001603122 0.002141562 -0.002132656 -0.002302582 -0.000945490 -0.001165116 0.003972161 0.001862380 -0.003647909 -0.004987230 0.001822837 0.003472027 -0.001124765 -0.003339318 -0.001527105 0.000130502 0.161912470 0.031573715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1657.86651181221 -1657.86672231809 -0.000210505878 -1657.86671931002 0.000003008074 -1657.86672383481 -0.000004524799 -1657.86677568986 -0.000051855044 -1657.86677614308 -0.000000453225 -1657.86677586358 0.000000279509 -1657.86677715523 -0.000001291658 -1657.86677737694 -0.000000221707 -1657.86677739293 -0.000000015989 -1657.86677739325 -0.000000000322 -1657.86677739346 -0.000000000211 -1657.86677739345 0.000000000015 -1657.86677739351 -0.000000000059 -1657.86677739 14 1.651373194078e+03 -7.755823893946e+03 2.520506548360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.291090 -76.539691 -18.824450 -18.812424 -18.812080 -18.771555 -18.756464 -18.756259 -9.998624 -9.975515 -9.972154 -9.959708 -9.957306 -9.950652 -9.938619 -9.933231 -9.930395 -9.906914 -9.906487 -9.903827 -7.883065 -6.508230 -5.902769 -5.901093 -5.900249 -4.724786 -4.724329 -4.724101 -1.009009 -0.964786 -0.962021 -0.948470 -0.903958 -0.869312 -0.813528 -0.733785 -0.724743 -0.715189 -0.702811 -0.698801 -0.650193 -0.628309 -0.600485 -0.581902 -0.576093 -0.562183 -0.528793 -0.497628 -0.482354 -0.477727 -0.461618 -0.441313 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15.952990 15.955856 15.954137 15.954329 15.954306 15.953209 15.956701 15.955248 15.956507 18.406044 15.610240 17.468707 17.474115 17.475839 14.675867 14.677615 14.675010 2.483417 2.645522 2.578655 2.668269 2.849787 2.837339 1.582542 1.766049 1.783972 1.658204 1.565341 1.674648 1.517315 2.013464 2.046496 1.561955 1.610840 1.844554 1.778632 1.617640 1.660604 1.651978 1.464030 1.177066 1.224079 1.738200 1.461594 1.604134 1.395223 1.387830 1.420811 1.336795 1.284542 2.079236 1.497216 1.681336 1.626882 1.431576 1.220751 1.389109 1.336951 1.401725 1.355137 1.621673 1.584926 2.087440 1.948288 2.111475 2.189507 2.230703 2.282199 1.291675 2.172732 1.690342 2.234946 2.238480 2.215753 2.932298 2.804710 2.329814 1.722158 2.579941 2.681409 2.735593 2.761031 2.729574 2.291847 1.294410 2.055445 1.533374 1.945315 1.373008 1.313589 1.445409 1.261333 1.200742 1.436425 0.958839 1.183331 1.576626 1.143194 1.038780 1.264937 1.337051 1.113017 1.450123 1.212645 1.183858 1.424552 1.147293 1.294931 1.283628 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13.828894 13.862936 25.450558 29.761619 57.408054 57.405475 57.405061 57.403621 57.399606 57.407026 57.381611 57.382079 57.394436 57.398289 57.395690 57.386152 105.851825 105.856441 105.853283 105.847741 105.846548 105.841818 431.460250 495.386926 1.651373194078D+03 PT22030.500S Mon Nov 6 19:09:37 2017 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 S P O O O O O O 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 1.142304 1.461027 -0.536349 -0.503949 -0.502624 -0.589950 -0.584977 -0.604756 -0.463478 0.581984 0.380102 -0.520831 -0.178868 -0.418035 -0.862509 -0.866841 -0.270860 -0.222645 -0.691278 -0.675562 0.332261 0.295130 0.271465 0.241865 0.234335 0.308735 0.273079 0.306251 0.293216 0.244759 0.226896 0.239787 0.244605 0.231110 0.244842 0.254661 0.212485 0.234265 0.238350 0.00000 -18.77156 -18.75646 -18.75626 -9.99862 -9.97552 -9.97215 -9.95971 -9.95731 -9.95065 -9.93862 -9.93323 -9.93039 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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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74102 1.22740 0.97752 1.00565 1.12995 0.62343 1.79757 1.79724 1.79679 0.20943 0.20938 0.20824 0.70358 0.70025 0.70649 0.49760 0.45046 0.30662 0.74228 1.22726 0.95477 1.02595 1.05148 0.22740 1.82832 1.82946 1.82983 0.16575 0.16506 0.16518 0.53959 0.55816 0.56046 0.32114 0.20971 0.19876 1.13236 0.85938 0.93477 0.95286 0.99065 1.14093 1.29093 0.27216 0.45732 0.51539 1.13246 0.85934 0.94130 0.95089 1.29463 1.01580 1.07965 0.52225 0.28765 0.42353 1.13246 0.85931 0.94170 0.96622 1.12999 1.11213 1.15154 0.41479 0.36223 0.43251 1.13286 0.85892 0.97778 1.01631 1.21471 1.06854 0.97911 0.50006 0.42023 0.38613 1.13287 0.85894 0.97650 1.02367 1.12370 1.23469 0.90111 0.45128 0.51453 0.33252 1.13273 0.85902 0.96737 1.01840 1.17462 1.08743 1.04766 0.48622 0.43000 0.40001 1.17443 0.81380 0.73737 0.67063 0.77045 0.89223 0.90713 0.00627 0.18534 0.14784 1.17444 0.81390 0.75907 0.39642 0.90453 0.81686 0.84294 -0.22066 0.06646 -0.07124 1.17449 0.81400 0.77740 0.30809 0.74097 0.87353 0.90203 -0.03716 0.09032 -0.04488 1.17433 0.81399 0.74891 0.57767 0.90642 0.84528 0.88258 0.10092 0.22867 0.23196 1.17439 0.81404 0.75597 0.54598 0.91823 0.82131 0.87398 -0.01976 0.15405 0.17217 1.17435 0.81408 0.75073 0.56538 0.91227 0.85122 0.86197 0.08762 0.21288 0.16452 1.17416 0.81431 0.72001 0.74393 0.95164 0.89480 0.89831 0.24905 0.18321 0.19818 1.17432 0.81424 0.73429 0.78895 0.96734 0.78467 0.93207 0.23499 0.11988 0.19287 1.17448 0.81424 0.75282 0.60574 0.93416 0.64434 0.98173 0.11132 0.04502 0.19120 1.17448 0.81420 0.75255 0.61399 0.92423 0.81642 0.82057 0.10410 0.09228 0.10380 1.17423 0.81440 0.72846 0.67505 0.86855 0.91596 0.93462 0.12139 0.19334 0.22108 1.17422 0.81437 0.72731 0.67932 0.88144 0.91634 0.92241 0.14769 0.19501 0.19809 0.50498 0.18668 0.50283 0.18799 0.50960 0.22316 0.50960 0.24514 0.50716 0.26518 0.49972 0.20769 0.50170 0.23175 0.50090 0.20378 0.50354 0.22951 0.51153 0.24925 0.51410 0.25424 0.51332 0.24651 0.51348 0.25498 0.50602 0.27548 0.50790 0.26014 0.50848 0.24635 0.50595 0.28197 0.50812 0.25732 0.50762 0.25283 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 S P O O O O O O 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 0.911386 1.399465 -0.546755 -0.507494 -0.502883 -0.554645 -0.549807 -0.603471 -0.305472 0.517283 0.401208 -0.510728 -0.210350 -0.395020 -0.827591 -0.743628 -0.255051 -0.216611 -0.647089 -0.656210 0.308333 0.309175 0.267236 0.245258 0.227660 0.292598 0.266547 0.295319 0.266953 0.239222 0.231652 0.240175 0.231532 0.218498 0.231951 0.245173 0.212079 0.234558 0.239543 0.00000 2.11062427e+00 1.50938974e+00 -1.50207071e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3647 3.8365 -3.8179 7.6207 -150.5950 -121.4774 -140.1366 -24.3421 -8.9173 -6.7524 -13.1920 15.9256 -2.7336 -24.3421 -8.9173 -6.7524 219.9670 -22.2187 80.5413 26.4022 52.8895 -26.2672 -12.0652 -6.6058 7.6832 12.6245 -9995.3992 -1658.7146 -1074.2825 -370.3006 -404.9259 227.7892 2.7444 -428.7277 8.2642 -1676.2747 -1908.0006 -452.8559 -152.4626 -173.8758 18.8087 0 -1657.8667774 4.988E-9 1.9E-5 -9.8079416,11.8403185,-2.0323769,-18.097748,-6.6298029,-5.0202614 C01 [X(C12H19O6P1S1)] 2.1106243 1.5093897 -1.5020707 @ 0.000027997 -0.000001298 -0.000011527 0.000050359 -0.000016366 -0.000043017 -0.000049331 -0.000044930 -0.000018607 0.000013564 -0.000021761 0.000043914 0.000034031 0.000023061 -0.000020501 0.000012194 0.000018497 0.000017045 0.000013539 0.000003464 0.000007360 -0.000012004 0.000041777 0.000031937 -0.000029809 -0.000023099 0.000007701 -0.000035881 -0.000002976 0.000004251 -0.000015430 0.000038817 0.000000824 0.000027484 -0.000013996 -0.000004311 -0.000004337 0.000025342 -0.000014909 0.000006394 -0.000008824 -0.000001071 -0.000015233 -0.000015387 -0.000024539 -0.000010080 -0.000027332 0.000006202 -0.000049188 0.000005675 -0.000019072 -0.000045993 -0.000014131 -0.000000062 0.000046090 -0.000002582 0.000049388 0.000003931 0.000012869 -0.000013487 0.000004863 -0.000007637 -0.000003835 -0.000003304 -0.000006087 0.000003502 -0.000005125 0.000000834 0.000002259 0.000002183 -0.000009668 0.000013258 -0.000007305 0.000000015 0.000004465 0.000015642 0.000005343 -0.000003794 -0.000003015 -0.000001880 0.000006852 -0.000000409 -0.000008805 0.000003004 0.000020702 0.000009639 0.000020839 -0.000006795 -0.000006537 0.000004192 -0.000008122 0.000034309 0.000007095 0.000003944 0.000004939 -0.000005691 0.000005643 0.000002046 -0.000004653 -0.000001818 -0.000002595 -0.000007598 -0.000014046 0.000001624 -0.000018449 0.000021427 0.000004073 -0.000008020 0.000000626 0.000003799 -0.000002531 0.000003691 -0.000001593 -0.000003496 0.000002924 0.000001363 -0.000004920 303.16356099999985 AuxInfo=1/0/N:19,20,15,16,17,18,14,13,12,10,11,9,8,6,7,4,5,3,2,1/E:(1,2)(5,6)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,19.4/rA:39SP4OOOO1O1O1C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s1;s2;s1;s9;s3;s10s11;s9;s11s13;s10;s1;s4;s5;s17;s18;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000203307 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H19O6PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.16356099999985 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,14,13,12,10,11,9,8,6,7,4,5,3,2,1/E:(1,2)(5,6)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,19.4/rA:39SP4OOOO1O1O1C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s1;s2;s1;s9;s3;s10s11;s9;s11s13;s10;s1;s4;s5;s17;s18;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14345.inp" -scrdir="/scratch/" chk=000203307-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 000203307 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 32 31 16 16 16 16 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000311 0.000062 0.085766 0.027715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.542944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1926.0773796780 254 580 254 85 85 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 39 39 39 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 0 303.16356099999985 AuxInfo=1/0/N:19,20,15,16,17,18,14,13,12,10,11,9,8,6,7,4,5,3,2,1/E:(1,2)(5,6)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,19.4/rA:39SP4OOOO1O1O1C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s1;s2;s1;s9;s3;s10s11;s9;s11s13;s10;s1;s4;s5;s17;s18;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.293338 0.000000 6.079287 1.753043 0.000000 7.584339 1.728631 2.688917 0.000000 8.643248 1.698569 2.617148 2.732696 0.000000 1.638416 8.022378 6.613025 8.171805 9.229361 0.000000 1.637499 8.015663 6.864707 8.575037 9.325379 2.843855 0.000000 7.392598 1.584142 2.864865 2.808615 2.767820 8.400718 7.869687 0.000000 1.911956 5.397981 4.176120 5.778417 6.731890 2.840912 2.923471 5.597793 0.000000 2.922843 4.667164 3.768362 5.278488 6.095447 4.170755 3.401288 4.527946 1.415916 0.000000 4.669348 2.797418 1.415659 3.455400 3.987592 5.284738 5.494350 3.440355 2.762479 2.461423 0.000000 4.209342 3.279875 2.475721 4.090892 4.683746 5.230654 4.753088 3.239564 2.405758 1.419434 1.414447 0.000000 2.792007 5.155966 3.689155 5.388800 6.299514 2.944833 4.016195 5.748454 1.406257 2.492314 2.423463 2.829649 0.000000 4.129165 3.965850 2.398677 4.251667 4.970672 4.334167 5.214908 4.809218 2.423696 2.880625 1.411767 2.469392 1.407621 0.000000 3.304608 5.604740 5.018061 6.283750 7.077153 4.856906 3.192530 5.052497 2.591978 1.518405 3.847667 2.542779 3.898133 4.398819 0.000000 1.914997 7.836363 6.928710 7.816402 9.367302 2.847838 2.862122 7.807798 3.041332 3.693481 5.550572 4.960764 3.944320 5.150115 3.706199 0.000000 7.960735 2.778653 3.936547 1.501452 3.919599 8.695947 8.935568 3.139647 6.292332 5.670848 4.396275 4.657810 6.141393 5.229126 6.414816 7.848296 0.000000 9.082986 2.788088 3.080830 3.216333 1.505293 9.414711 9.914378 4.158433 7.203554 6.838492 4.472072 5.495177 6.489022 5.084969 8.010990 9.885360 4.585625 0.000000 6.902785 3.518975 4.224512 2.496229 4.998064 7.715143 7.911645 3.620952 5.426370 4.855503 4.172393 4.165361 5.472728 4.875112 5.477794 6.542194 1.528554 5.693940 0.000000 10.475403 4.037369 4.461435 4.563945 2.410912 10.799235 11.218894 5.159343 8.598927 8.183074 5.865494 6.816474 7.894413 6.495193 9.291626 11.351360 5.796710 1.523695 7.036140 0.000000 5.097843 2.972449 2.722609 4.029483 4.377698 6.244199 5.433145 2.453273 3.408732 2.179409 2.178102 1.095717 3.924974 3.454344 2.740023 5.715403 4.455000 5.443201 4.111809 6.654268 0.000000 2.824251 6.109751 4.587258 6.208273 7.161065 2.346948 4.181631 6.803237 2.164066 3.465248 3.433505 3.924374 1.095768 2.192986 4.755665 4.011068 6.975693 7.180149 6.281061 8.566233 5.019681 0.000000 4.979661 4.188682 2.596847 4.303210 4.901736 4.888438 6.134440 5.311082 3.428812 3.973268 2.172284 3.451574 2.189408 1.092968 5.491230 5.997226 5.446876 4.689036 5.297956 6.063771 4.343337 2.560186 0.000000 4.344401 5.363831 5.000898 6.259614 6.756596 5.865557 4.056353 4.562439 3.459317 2.165826 4.053623 2.651923 4.638512 4.882606 1.102070 4.795872 6.376470 7.837091 5.610212 9.013347 2.412493 5.582031 5.947973 0.000000 3.578799 5.919517 5.531247 6.351101 7.506622 5.148184 3.646386 5.303663 3.080110 2.176173 4.382693 3.123752 4.371437 4.907171 1.108043 3.374481 6.236549 8.462595 5.113334 9.792336 3.260300 5.175456 5.981257 1.776335 0.000000 2.915407 6.573497 5.820042 7.294018 7.975854 4.505658 2.319040 6.067596 2.806368 2.178320 4.583150 3.389722 4.179248 4.919466 1.103289 3.518279 7.485782 8.851823 6.524603 10.112045 3.688376 4.869543 5.996901 1.794661 1.788793 0.000000 2.469453 7.552545 6.672493 7.312038 9.078428 2.989691 3.769342 7.681485 3.146841 3.913249 5.358770 4.983808 3.733379 4.846163 4.229129 1.098518 7.319615 9.492748 6.000118 10.992012 5.797482 3.723938 5.580674 5.301530 3.836628 4.275282 0.000000 2.433608 8.923702 7.968553 8.901668 10.438386 3.025038 3.058022 8.887368 3.962196 4.681400 6.577071 5.996306 4.802578 6.089898 4.568022 1.099119 8.924544 10.928246 7.595197 12.390638 6.748174 4.692895 6.889179 5.638561 4.247770 4.179665 1.823784 0.000000 2.478079 7.585527 6.871744 7.638338 9.179828 3.765159 3.003602 7.347108 3.224643 3.434606 5.529408 4.702442 4.357404 5.408897 3.071163 1.098206 7.534857 9.852747 6.191212 11.297973 5.281795 4.667600 6.355397 4.096218 2.517121 2.964580 1.833270 1.822015 0.000000 8.521609 2.845654 4.328834 2.139565 3.866107 9.394890 9.340360 2.737125 6.835074 6.015731 4.879942 4.942052 6.827430 5.908419 6.577271 8.425844 1.105453 4.795225 2.190950 5.829931 4.492541 7.741265 6.206237 6.359637 6.408205 7.674146 8.002444 9.507804 7.993498 0.000000 8.741973 3.602298 4.700250 2.050068 4.442286 9.352992 9.819999 4.147289 7.117274 6.625398 5.235544 5.645975 6.836285 5.901194 7.424335 8.550940 1.102266 4.839073 2.195881 5.961017 5.521222 7.572545 5.960805 7.443071 7.201948 8.481037 7.918169 9.602928 8.304313 1.804678 0.000000 8.434058 3.042543 2.671290 3.592402 2.124591 8.650158 9.269653 4.474841 6.601780 6.390226 3.966309 5.129058 5.776251 4.379334 7.661323 9.387512 5.070737 1.104198 5.955309 2.196685 5.253949 6.392851 3.882591 7.572916 8.201575 8.411343 9.020249 10.392892 9.445669 5.412458 5.405768 0.000000 9.207674 2.985962 3.408860 2.770791 2.131233 9.484978 10.180673 4.440501 7.354101 7.065451 4.700178 5.769409 6.583821 5.198316 8.270093 9.840404 4.068716 1.105494 5.241251 2.197693 5.785794 7.221750 4.735045 8.187153 8.599022 9.157136 9.337752 10.886780 9.834775 4.429089 4.106030 1.807071 0.000000 7.522308 4.493495 5.313824 3.449446 5.920401 8.391890 8.498061 4.378323 6.209193 5.608725 5.218647 5.063283 6.374631 5.899578 6.018069 6.907128 2.167419 6.654311 1.106306 7.931449 4.932643 7.146747 6.348573 6.139412 5.478212 7.054221 6.355759 7.909775 6.470272 2.551640 2.534638 6.993259 6.148758 0.000000 6.452791 3.913755 4.219599 2.718256 5.348635 7.076430 7.637147 4.336943 5.055184 4.774298 4.017482 4.226222 4.925842 4.404999 5.582834 6.070253 2.179213 5.799759 1.103460 7.226476 4.451806 5.601910 4.733340 5.909729 5.231919 6.551379 5.390469 7.098086 5.889476 3.106283 2.548552 5.915435 5.263520 1.791843 0.000000 6.207792 3.276333 3.863527 2.815976 4.915270 7.187742 7.065694 3.056160 4.715432 3.952625 3.613869 3.300577 4.979430 4.482080 4.450727 5.936693 2.182646 5.797248 1.104160 7.147342 3.153070 5.889332 5.100331 4.522251 4.118442 5.521402 5.554791 7.009706 5.483420 2.520849 3.111718 5.964363 5.546615 1.789042 1.796859 0.000000 10.979312 4.912024 5.116842 5.230353 3.389069 11.151091 11.798365 6.155985 9.144456 8.873303 6.475163 7.554599 8.302190 6.905424 10.071000 11.894472 6.501872 2.162009 7.725843 1.105912 7.509476 8.860995 6.316377 9.869709 10.581261 10.857177 11.480948 12.909389 11.928262 6.655154 6.540900 2.546085 2.553491 8.630248 7.794015 7.918580 0.000000 11.142635 4.268645 5.066780 4.658304 2.662453 11.557049 11.882886 5.213957 9.241704 8.718949 6.480411 7.318969 8.621700 7.226290 9.737731 11.892049 5.680979 2.175888 7.051145 1.102747 7.035434 9.346342 6.864529 9.397786 10.158922 10.621737 11.515338 12.956079 11.765469 5.569422 5.756585 3.109962 2.535844 7.841494 7.358624 7.233352 1.793524 0.000000 10.513028 4.299458 4.601351 5.179098 2.648023 10.885296 11.113175 5.231952 8.654955 8.178936 5.968456 6.822307 8.023885 6.663324 9.222318 11.517838 6.423864 2.173208 7.585569 1.102721 6.599486 8.725194 6.310633 8.862895 9.819069 9.983446 11.256830 12.542268 11.438404 6.364475 6.732325 2.536752 3.109049 8.507083 7.828835 7.547743 1.792465 1.790912 0.000000 C12H19O6PS 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 0 303.16356099999985 AuxInfo=1/0/N:19,20,15,16,17,18,14,13,12,10,11,9,8,6,7,4,5,3,2,1/E:(1,2)(5,6)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,19.4/rA:39SP4OOOO1O1O1C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s1;s2;s1;s9;s3;s10s11;s9;s11s13;s10;s1;s4;s5;s17;s18;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5577304 0.1220220 0.1146531 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 68371 LenC2= 11538 LenP2D= 34676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.38D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1656.93126472978 -1656.15139524900 0.779869480785 -1657.19405973612 -1.042664487126 -1657.08200573217 0.112054003955 -1657.79804050711 -0.716034774940 -1657.82153410364 -0.023493596530 -1657.86398181434 -0.042447710704 -1657.86613248822 -0.002150673875 -1657.86666164644 -0.000529158227 -1657.86675866839 -0.000097021948 -1657.86678504997 -0.000026381582 -1657.86678798490 -0.000002934931 -1657.86674582108 0.000042163819 -1657.86674709557 -0.000001274488 -1657.86674636378 0.000000731793 -1657.86674728512 -0.000000921340 -1657.86674731451 -0.000000029387 -1657.86674731519 -0.000000000681 -1657.86674731567 -0.000000000479 -1657.86674731568 -0.000000000017 -1657.86674731568 0.000000000009 -1657.86674731573 -0.000000000052 -1657.86674732 22 1.651373393552e+03 -7.755824091089e+03 2.520506570543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 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= 720000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.09D+02 7.07D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.50D+02 2.47D+00. 117 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 5.44D-01 7.99D-02. 117 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.64D-04 1.06D-03. 83 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 3.04D-08 2.26D-05. 11 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.78D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.30D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 9.29D-15 Solved reduced A of dimension 565 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.975 -14.601 177.505 1.341 17.430 166.731 417.710 -16.283 331.290 -8.276 84.909 383.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4233.500S Mon Nov 6 19:27:26 2017 -88.29110 -76.53969 -18.82443 -18.81243 -18.81208 -18.77157 -18.75648 -18.75626 -9.99861 -9.97551 -9.97215 -9.95971 -9.95730 -9.95066 -9.93861 -9.93323 -9.93039 -9.90691 -9.90648 -9.90383 -7.88307 -6.50823 -5.90277 -5.90110 -5.90025 -4.72478 -4.72433 -4.72410 -1.00900 -0.96478 -0.96202 -0.94847 -0.90396 -0.86932 -0.81353 -0.73378 -0.72474 -0.71519 -0.70281 -0.69880 -0.65019 -0.62831 -0.60048 -0.58190 -0.57609 -0.56218 -0.52879 -0.49762 -0.48235 -0.47773 -0.46161 -0.44131 -0.43275 -0.43003 -0.42664 -0.42067 -0.41744 -0.40875 -0.40127 -0.39651 -0.39265 -0.37889 -0.37823 -0.37751 -0.37195 -0.36633 -0.35770 -0.35539 -0.34581 -0.34080 -0.33825 -0.32962 -0.31994 -0.31460 -0.30445 -0.28163 -0.26915 -0.26436 -0.26108 -0.25050 -0.24439 -0.23902 -0.23422 -0.23046 -0.22748 -0.08771 -0.07392 -0.06809 -0.06450 -0.01490 -0.00982 -0.00554 0.00663 0.01120 0.02642 0.06229 0.06842 0.07550 0.08084 0.08483 0.09621 0.09960 0.10367 0.10649 0.11397 0.12376 0.13039 0.13206 0.13788 0.14423 0.14903 0.15442 0.15783 0.16136 0.16644 0.17445 0.17481 0.17897 0.18059 0.18402 0.18891 0.20029 0.20657 0.21389 0.22613 0.23152 0.23567 0.24949 0.25200 0.25984 0.26412 0.26474 0.26975 0.27595 0.28176 0.29521 0.29949 0.30388 0.30986 0.32776 0.33540 0.33739 0.34095 0.35635 0.35877 0.36398 0.37449 0.38352 0.38588 0.40142 0.40849 0.42185 0.42533 0.43454 0.43702 0.46185 0.47127 0.48116 0.49116 0.49843 0.50703 0.54406 0.56939 0.57161 0.59434 0.60629 0.60960 0.61980 0.62787 0.64333 0.65438 0.66756 0.68663 0.71044 0.72495 0.75222 0.75460 0.76076 0.78414 0.78591 0.79670 0.80034 0.82680 0.83954 0.84234 0.84661 0.86427 0.87720 0.88339 0.89624 0.90964 0.92241 0.94693 0.94921 0.95434 0.97427 0.98334 0.99420 1.02191 1.03151 1.04114 1.05346 1.06379 1.06708 1.07132 1.07679 1.07965 1.08484 1.12155 1.12346 1.13205 1.14310 1.17033 1.18484 1.20837 1.24204 1.25000 1.27501 1.33670 1.40740 1.42842 1.48362 1.54150 1.58530 1.62474 1.76949 4.62764 4.63939 4.76000 5.06983 5.09686 5.12964 6.22490 7.38147 22.25800 22.45428 22.47676 22.50565 22.51198 22.55978 22.59938 22.60732 22.62012 22.64282 22.68337 22.76906 41.42230 41.42437 41.45299 41.47024 41.47941 41.54922 166.58312 191.62667 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 S P O O O O O O 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 0.911283 1.399420 -0.546933 -0.507517 -0.502855 -0.554612 -0.549787 -0.603434 -0.305387 0.517159 0.401759 -0.511015 -0.210389 -0.395045 -0.827472 -0.743643 -0.255045 -0.216523 -0.647017 -0.656206 0.308277 0.309231 0.267273 0.245224 0.227627 0.292562 0.266559 0.295328 0.266962 0.239217 0.231634 0.240157 0.231494 0.218493 0.231922 0.245138 0.212076 0.234544 0.239541 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O O O O O C C C C C C C C C C C C 0.911283 1.399420 -0.546933 -0.507517 -0.502855 -0.554612 -0.549787 -0.603434 -0.305387 0.517159 0.401759 -0.202738 0.098842 -0.127772 -0.062059 0.085207 0.215807 0.255127 0.048536 0.029955 0.00000 1.87645019e+00 1.64623847e+00 -1.66068495e+00 2.72975248e+02 -1.46008272e+01 1.77505068e+02 1.34067378e+00 1.74296190e+01 1.66730893e+02 -25.4918 -6.6206 -0.0008 0.0004 0.0018 0.5165 7.1403 14.3754 23.4994 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.4114 13.7933 22.6163 35.4754 45.1352 50.8037 58.7721 66.5161 75.7684 95.9696 113.7262 139.1605 150.0476 164.3839 168.9669 188.0124 200.0825 207.1505 230.3990 234.7741 237.8617 256.3908 268.2723 284.9724 290.6803 310.5439 341.5842 372.0232 377.9961 389.3887 413.9530 445.2215 455.9003 469.3625 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