Gaussian 09 GINC-KIMIK2080 CBGUSER 000089585 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 287.25196099999994 0 1 AuxInfo=1/0/N:15,16,14,12,13,10,11,9,7,8,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,13.4,14.1/rA:27SSS1P4OOO1O1C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;;s2s3;s4;s4;s1;s1;s1;s9;s9;s10;s11;s12s13;s5;s6;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13571.inp" -scrdir="/scratch/" chk=000089585.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000089585 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 32 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 4 5 6 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 2 7 8 9 4 4 5 6 15 16 10 11 12 17 13 18 14 19 14 20 21 22 23 24 25 26 27 2.0942 1.4496 1.4495 1.767 2.1302 1.9633 1.635 1.6349 1.4182 1.4181 1.3846 1.3845 1.3948 1.0857 1.3948 1.0857 1.3948 1.0861 1.3949 1.0861 1.086 1.0926 1.0925 1.0929 1.0927 1.093 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 7 7 8 1 2 2 2 3 3 5 4 4 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 5 5 5 22 22 23 6 6 6 25 25 26 1 1 1 1 1 1 2 4 4 4 4 4 4 5 6 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 7 8 9 8 9 9 4 3 5 6 5 6 6 15 16 10 11 11 12 17 17 13 18 18 14 19 19 14 20 20 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 108.3819 108.5606 102.4878 120.7534 107.6728 107.4733 100.6171 118.1315 107.2059 107.2397 112.0783 112.1041 98.0918 120.3435 120.3565 119.2496 119.247 121.5034 119.2441 121.8565 118.8979 119.2464 121.8727 118.8793 120.007 120.0087 119.9842 120.0003 120.0172 119.9823 119.9987 120.0055 119.9957 109.6983 111.063 108.5012 109.8978 108.8131 108.8194 111.2391 108.3804 109.8921 108.6314 110.0206 108.6127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 2 2 7 7 8 8 1 1 1 2 3 6 2 3 5 4 4 4 4 4 4 1 1 11 11 1 1 10 10 9 9 17 17 9 9 18 18 10 10 19 19 11 11 20 20 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 9 9 9 9 9 9 4 4 4 5 5 5 6 6 6 15 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 4 4 10 11 10 11 10 11 3 5 6 15 15 15 16 16 16 22 23 24 25 26 27 12 17 12 17 13 18 13 18 14 19 14 19 14 20 14 20 13 21 13 21 12 21 12 21 -66.3416 66.5004 -179.998 89.9985 -89.9909 -24.1782 155.8324 -155.702 24.3087 -172.282 60.0014 -44.4985 69.0552 -62.1113 179.996 170.9037 -57.8826 59.9904 80.9422 -40.7437 -160.3075 -44.2844 -163.6466 77.8051 -179.9762 -0.4267 0.0129 179.5625 179.985 0.4353 -0.0042 -179.5538 -0.0117 179.8824 -179.5747 0.3194 -0.0058 -179.8853 179.5574 -0.322 0.002 179.9496 -179.8921 0.0554 0.0069 -179.9407 179.8863 -0.0613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 162 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 27 27 27 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= 9045 NPrTT= 43143 LenC2= 7715 LenP2D= 22780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.62D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00263 0.00453 0.00730 0.01126 0.01195 0.01749 0.02156 0.02158 0.02158 0.02160 0.02199 0.02221 0.02238 0.02286 0.03020 0.06374 0.10119 0.10299 0.10541 0.10906 0.11008 0.11658 0.12092 0.12724 0.14531 0.15266 0.15411 0.15853 0.15973 0.15990 0.16000 0.16002 0.16010 0.16035 0.16060 0.16210 0.16954 0.18326 0.19605 0.20262 0.22007 0.22013 0.22386 0.23413 0.23959 0.24315 0.24992 0.25351 0.26448 0.28848 0.34469 0.34486 0.34510 0.34536 0.34658 0.34748 0.35268 0.35275 0.35298 0.35316 0.35413 0.36796 0.40019 0.42225 0.42569 0.42849 0.43563 0.44166 0.46499 0.46864 0.48095 0.52808 0.54929 0.95607 RFO step: Lambda=-6.60904057D-08. 1 2 3 0.00225046 0.00000235 0.00000000 0.00000146 0.00000004 0.00000004 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 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 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 4.81901 3.08407 3.07362 3.57587 4.23039 3.92134 3.27640 3.25840 2.80405 2.80879 2.65321 2.65342 2.67306 2.06797 2.67269 2.06825 2.67391 2.06863 2.67399 2.06855 2.06949 2.08983 2.08426 2.07887 2.08436 2.07767 2.08882 1.86379 1.96240 1.70557 2.11290 1.88669 1.88773 1.80144 1.94757 1.88878 1.76550 2.03853 2.08118 1.70946 2.09092 2.05553 2.05610 2.05130 2.17567 2.04385 2.11164 2.12751 2.04408 2.11099 2.12797 2.09828 2.08545 2.09946 2.09814 2.08525 2.09979 2.10634 2.08836 2.08848 1.93618 1.90589 1.82484 1.94676 1.92529 1.92111 1.92460 1.81661 1.92985 1.92979 1.93390 1.92603 -1.25994 1.09696 3.07520 1.52279 -1.63476 -0.40659 2.71904 -2.72303 0.40260 2.72967 0.46346 -1.32222 1.36513 -0.84944 -3.09292 3.12735 -1.01437 1.19974 0.71996 -1.43259 2.79518 -1.14258 3.07052 1.00228 3.12277 0.00171 -0.00161 -3.12267 -3.12252 0.00090 0.00191 3.12533 0.00382 -3.13760 3.12468 -0.01674 -0.00441 3.13758 -3.12764 0.01436 -0.00651 3.13918 3.13490 -0.00259 0.00682 -3.13887 -3.13518 0.00232 -0.00004 0.00000 0.00005 -0.00002 0.00002 -0.00005 0.00002 -0.00006 0.00006 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00007 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00024 0.00033 -0.00008 -0.00012 -0.00002 0.00008 -0.00020 -0.00011 -0.00009 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00018 0.00007 -0.00013 -0.00012 0.00000 0.00000 -0.00023 -0.00003 0.00018 0.00009 -0.00019 -0.00006 0.00008 -0.00006 0.00010 0.00004 -0.00006 0.00002 -0.00001 0.00007 -0.00006 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00008 -0.00002 0.00009 0.00003 -0.00009 -0.00008 -0.00002 0.00008 0.00006 -0.00004 -0.00003 -0.00003 0.00050 0.00055 0.00050 -0.00114 -0.00110 -0.00128 -0.00124 -0.00112 -0.00108 -0.00068 -0.00055 -0.00072 0.00050 0.00054 0.00066 0.00133 0.00132 0.00110 -0.00188 -0.00196 -0.00190 -0.00155 -0.00154 -0.00157 0.00012 0.00016 0.00008 0.00012 -0.00008 -0.00004 -0.00003 0.00000 -0.00006 -0.00004 -0.00010 -0.00007 -0.00003 -0.00002 -0.00007 -0.00005 0.00000 0.00001 -0.00002 -0.00002 0.00005 0.00004 0.00003 0.00003 -0.00005 -0.00007 -0.00002 -0.00007 0.00011 -0.00013 0.00004 -0.00008 0.00017 0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00010 -0.00014 -0.00007 0.00003 0.00002 -0.00015 -0.00007 0.00006 -0.00001 0.00008 -0.00007 0.00001 0.00002 0.00005 0.00002 0.00005 -0.00007 0.00004 0.00000 -0.00004 0.00005 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00007 0.00001 -0.00009 0.00001 0.00004 0.00008 -0.00006 -0.00002 -0.00002 0.00005 0.00001 0.00004 0.00023 0.00025 0.00024 -0.00036 -0.00033 -0.00035 -0.00033 -0.00030 -0.00027 -0.00009 -0.00019 -0.00022 0.00001 -0.00001 0.00002 0.00138 0.00125 0.00132 0.00126 0.00128 0.00122 -0.00088 -0.00090 -0.00092 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00005 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00014 0.00017 0.00031 -0.00015 -0.00001 -0.00015 0.00011 -0.00028 0.00006 -0.00005 0.00002 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00022 0.00017 -0.00027 -0.00020 0.00003 0.00002 -0.00037 -0.00010 0.00024 0.00008 -0.00011 -0.00013 0.00009 -0.00004 0.00014 0.00006 0.00000 -0.00006 0.00003 0.00007 -0.00010 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00000 -0.00008 0.00006 0.00003 0.00001 -0.00002 0.00000 0.00073 0.00080 0.00074 -0.00149 -0.00143 -0.00163 -0.00157 -0.00142 -0.00135 -0.00078 -0.00074 -0.00094 0.00051 0.00053 0.00069 0.00272 0.00257 0.00242 -0.00063 -0.00068 -0.00068 -0.00243 -0.00244 -0.00249 0.00012 0.00016 0.00005 0.00009 -0.00005 -0.00003 0.00002 0.00004 -0.00007 -0.00002 -0.00010 -0.00006 -0.00007 -0.00006 -0.00009 -0.00008 0.00002 0.00002 -0.00002 -0.00002 0.00005 0.00004 0.00004 0.00003 4.81887 3.08424 3.07393 3.57572 4.23038 3.92119 3.27652 3.25811 2.80411 2.80874 2.65323 2.65345 2.67308 2.06797 2.67269 2.06826 2.67392 2.06863 2.67401 2.06855 2.06949 2.08984 2.08425 2.07888 2.08437 2.07767 2.08883 1.86401 1.96257 1.70530 2.11270 1.88672 1.88775 1.80107 1.94747 1.88902 1.76558 2.03842 2.08105 1.70955 2.09087 2.05567 2.05616 2.05129 2.17561 2.04388 2.11171 2.12741 2.04412 2.11094 2.12798 2.09828 2.08544 2.09946 2.09813 2.08527 2.09978 2.10633 2.08836 2.08848 1.93619 1.90588 1.82484 1.94680 1.92524 1.92111 1.92452 1.81667 1.92989 1.92980 1.93387 1.92603 -1.25921 1.09777 3.07594 1.52130 -1.63619 -0.40823 2.71747 -2.72445 0.40125 2.72890 0.46272 -1.32315 1.36564 -0.84891 -3.09224 3.13006 -1.01181 1.20217 0.71933 -1.43327 2.79450 -1.14501 3.06808 0.99979 3.12289 0.00187 -0.00157 -3.12259 -3.12257 0.00087 0.00193 3.12537 0.00376 -3.13762 3.12458 -0.01680 -0.00448 3.13753 -3.12773 0.01428 -0.00649 3.13920 3.13488 -0.00261 0.00687 -3.13883 -3.13514 0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.007964 0.002251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.800558e-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 1 1 1 1 2 3 4 4 5 6 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 2 7 8 9 4 4 5 6 15 16 10 11 12 17 13 18 14 19 14 20 21 22 23 24 25 26 27 2.5501 1.632 1.6265 1.8923 2.2386 2.0751 1.7338 1.7243 1.4838 1.4863 1.404 1.4041 1.4145 1.0943 1.4143 1.0945 1.415 1.0947 1.415 1.0946 1.0951 1.1059 1.1029 1.1001 1.103 1.0995 1.1054 -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 = -0.0001|-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 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 2 2 2 7 7 8 1 2 2 2 3 3 5 4 4 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 5 5 5 22 22 23 6 6 6 25 25 26 1 1 1 1 1 1 2 4 4 4 4 4 4 5 6 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 7 8 9 8 9 9 4 3 5 6 5 6 6 15 16 10 11 11 12 17 17 13 18 18 14 19 19 14 20 20 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 106.7872 112.437 97.7219 121.0601 108.0993 108.159 103.2148 111.5878 108.2192 101.1559 116.7992 119.2428 97.9447 119.8006 117.7731 117.806 117.5306 124.6565 117.1037 120.9883 121.8971 117.1172 120.9506 121.9237 120.2224 119.4874 120.2902 120.2145 119.4763 120.3092 120.6846 119.654 119.661 110.9349 109.1992 104.5557 111.5412 110.3109 110.0713 110.2716 104.0841 110.5725 110.5691 110.8042 110.3534 -DE/DX = 0.0|-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 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 7 8 9 2 2 7 7 8 8 1 1 1 2 3 6 2 3 5 4 4 4 4 4 4 1 1 11 11 1 1 10 10 9 9 17 17 9 9 18 18 10 10 19 19 11 11 20 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 9 9 9 9 9 9 4 4 4 5 5 5 6 6 6 15 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 4 4 10 11 10 11 10 11 3 5 6 15 15 15 16 16 16 22 23 24 25 26 27 12 17 12 17 13 18 13 18 14 19 14 19 14 20 14 20 13 21 13 21 12 21 12 -72.1892 62.8514 176.1958 87.2496 -93.665 -23.2959 155.7895 -156.0181 23.0673 156.3987 26.5541 -75.7574 78.2164 -48.6691 -177.2114 179.1839 -58.1193 68.7403 41.2506 -82.0815 160.1521 -65.4649 175.9276 57.4263 178.9216 0.098 -0.0925 -178.916 -178.9072 0.0514 0.1094 179.0679 0.219 -179.771 179.031 -0.959 -0.2527 179.7702 -179.2004 0.8225 -0.3731 179.8617 179.6168 -0.1484 0.3906 -179.8442 -179.6325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.25196099999994 AuxInfo=1/0/N:15,16,14,12,13,10,11,9,7,8,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,13.4,14.1/rA:27SSS1P4OOO1O1C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;;s2s3;s4;s4;s1;s1;s1;s9;s9;s10;s11;s12s13;s5;s6;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.094219 0.000000 5.113061 3.512309 0.000000 3.250763 2.130216 1.963318 0.000000 3.529824 3.044899 2.990116 1.634964 0.000000 3.330729 3.045530 2.990548 1.634945 2.469550 0.000000 1.449569 2.898555 5.462111 3.553959 3.132175 3.774035 0.000000 1.449476 2.901583 5.359240 3.559313 4.082302 2.960109 2.520122 0.000000 1.767007 3.018011 6.469766 4.776432 5.130742 4.992367 2.603603 2.600264 0.000000 2.725871 3.745537 7.179729 5.533138 5.610464 5.997959 2.939033 3.834443 1.384611 0.000000 2.725736 3.745337 7.100891 5.532992 6.165370 5.539478 3.837422 2.934843 1.384491 2.416070 0.000000 4.023903 4.904244 8.381269 6.824763 6.979786 7.292995 4.315995 4.967764 2.397799 1.394768 2.789703 0.000000 4.023865 4.904218 8.313969 6.824752 7.433217 6.920946 4.971479 4.311574 2.397775 2.789722 1.394827 2.415922 0.000000 4.535725 5.391042 8.890078 7.386406 7.784953 7.690961 5.163984 5.159738 2.768718 2.415880 2.416008 1.394751 1.394933 0.000000 4.263503 3.570421 3.502745 2.650902 1.418232 3.839917 3.625381 5.141304 5.601944 5.761761 6.774918 7.065151 7.913193 8.039073 0.000000 4.561570 4.410390 3.462674 2.650980 2.966788 1.418141 4.746337 4.074277 6.278684 7.247382 6.840780 8.573994 8.233259 9.008088 4.321159 0.000000 2.888265 3.799668 7.008095 5.365739 5.158695 5.981402 2.588508 4.190634 2.163952 1.085690 3.407209 2.141882 3.875251 3.392147 5.108263 7.147317 0.000000 2.888385 3.799542 6.863292 5.365754 6.188061 5.131146 4.193000 2.585009 2.164030 3.407352 1.085712 3.875247 2.141752 3.392196 6.985277 6.391627 4.317265 0.000000 4.879975 5.670801 9.064353 7.549658 7.556045 8.133721 4.935641 5.928436 3.384051 2.154138 3.875819 1.086117 3.400086 2.153861 7.462352 9.387555 2.462656 4.961345 0.000000 4.879955 5.670765 8.953459 7.549668 8.289613 7.533442 5.931983 4.931266 3.384029 3.875804 2.154253 3.400012 1.086082 2.153977 8.847518 8.828469 4.961314 2.462541 4.296794 0.000000 5.621734 6.408822 9.889125 8.437608 8.845130 8.761320 6.217333 6.212930 3.854727 3.400047 3.400120 2.153999 2.154059 1.086010 9.047116 10.084479 4.286025 4.285962 2.480645 2.480619 0.000000 5.247401 4.298364 3.283300 3.068744 2.061533 4.295373 4.699854 6.033159 6.602406 6.783549 7.725568 8.061372 8.868739 9.016914 1.092648 4.562253 6.138093 7.880533 8.441207 9.775729 10.013973 0.000000 3.997466 3.056831 3.640507 2.793444 2.078104 4.203031 3.495571 5.079896 5.076793 5.112642 6.255477 6.337606 7.290942 7.326288 1.092461 4.963497 4.463942 6.568444 6.691196 8.238936 8.294633 1.788818 0.000000 4.551346 4.299874 4.552809 3.540040 2.046815 4.482274 3.585977 5.472405 5.833010 5.835851 7.099668 7.131581 8.198031 8.211848 1.092881 4.839682 5.049639 7.396942 7.432754 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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 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 0.74095 1.22751 0.97545 1.00642 1.13528 0.55282 1.80023 1.80046 1.79929 0.20830 0.20733 0.20872 0.75429 0.75559 0.73174 0.54440 0.27371 0.48822 0.74118 1.22714 0.97967 1.00679 1.09211 0.86809 1.79013 1.80917 1.79614 0.21173 0.20867 0.21054 0.59774 0.84287 0.67207 0.44294 0.91085 0.59672 0.74111 1.22727 0.97820 1.00935 1.07479 0.93361 1.79211 1.80498 1.79837 0.21275 0.21044 0.21081 0.61035 0.77404 0.70171 0.54285 0.89412 0.63968 0.74229 1.22724 0.95448 1.02565 1.01277 0.54861 1.83151 1.82924 1.83192 0.16292 0.16617 0.16338 0.60599 0.54276 0.60903 0.49739 0.38584 0.31391 1.13225 0.85953 0.92702 0.92825 1.30660 1.00709 1.15738 0.48706 0.21536 0.41080 1.13223 0.85956 0.92766 0.92081 1.13659 1.13691 1.20251 0.34779 0.37494 0.39076 1.13256 0.85903 0.95996 1.01778 1.23143 1.08969 1.07709 0.44426 0.35460 0.33496 1.13258 0.85900 0.96315 1.01897 1.23761 0.95832 1.19613 0.43955 0.24995 0.42527 1.17426 0.81387 0.74979 0.52259 0.83268 0.95805 0.87266 -0.09490 0.02700 0.22174 1.17435 0.81403 0.75664 0.51929 0.92566 0.93184 0.77473 0.02079 0.11800 0.19825 1.17436 0.81403 0.75704 0.52189 0.92284 0.94381 0.76498 0.00677 0.16237 0.16127 1.17438 0.81412 0.75871 0.50636 0.91124 0.93816 0.77533 0.00111 0.11992 0.19914 1.17438 0.81412 0.75884 0.50722 0.91280 0.93298 0.77858 0.01033 0.08910 0.21995 1.17441 0.81411 0.76184 0.51744 0.94383 0.91090 0.76040 0.15507 -0.01981 0.20210 1.17428 0.81443 0.75020 0.64709 0.98744 0.69167 0.98759 0.18313 0.03484 0.21431 1.17429 0.81442 0.75037 0.64964 0.76976 0.97849 0.91597 0.09122 0.18179 0.15119 0.51259 0.20146 0.51178 0.19742 0.51779 0.23319 0.51762 0.23210 0.51834 0.23309 0.51541 0.23877 0.51638 0.25959 0.51419 0.23023 0.51496 0.23885 0.51432 0.23448 0.51583 0.24586 -4.2782 -2.1399 -0.0127 4.7836 -101.0676 -115.5072 -136.0086 -0.5543 13.0843 -1.3481 16.4602 2.0206 -18.4808 -0.5543 13.0843 -1.3481 -268.7787 -15.9880 86.7473 -55.7064 9.4403 53.4922 -72.0449 10.1540 26.2232 13.7654 -5662.7449 -918.4295 -912.3132 123.3760 518.4156 -12.3447 -38.9496 273.0600 -7.9793 -1025.6040 -1268.5048 -310.7450 -15.0748 113.1415 13.8210 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.25196099999994 AuxInfo=1/0/N:14,12,13,10,11,9,7,8,1;15,16,5,6,4,2,3/E:(2,3)(4,5)(7,8);(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;5.4,6.1,7.1/rA:27S3S1S1P4OOO1O1C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s1;s1;s9;s9;s10;s11;s12s13;s5;s6;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.550112 0.000000 5.614095 3.568712 0.000000 3.758270 2.238627 2.075084 0.000000 3.588208 3.231801 3.249038 1.733799 0.000000 4.112638 3.078670 3.282510 1.724269 2.608749 0.000000 1.632019 3.401556 5.843772 4.194215 3.477099 4.954547 0.000000 1.626491 3.509225 6.239431 4.193036 3.935627 3.872896 2.836905 0.000000 1.892268 3.373502 6.872830 5.236152 5.377708 5.585926 2.857090 2.853866 0.000000 2.833835 3.997262 7.337866 5.938068 6.017034 6.600200 3.120595 4.094604 1.404021 0.000000 2.829930 4.081098 7.619318 5.937450 6.257515 5.931825 4.095387 3.112782 1.404130 2.486962 0.000000 4.146484 5.121893 8.504179 7.198021 7.400291 7.796565 4.511640 5.223390 2.404541 1.414523 2.848852 0.000000 4.143776 5.186968 8.745590 7.197546 7.594885 7.245949 5.225835 4.503892 2.404640 2.849098 1.414327 2.459250 0.000000 4.658712 5.622271 9.137183 7.743730 8.085681 8.072233 5.390614 5.385290 2.766572 2.453155 2.452924 1.414972 1.415014 0.000000 4.104556 3.888120 3.680354 2.786572 1.483837 4.038386 3.394894 4.819363 5.765114 6.083055 6.872330 7.474003 8.122254 8.378525 0.000000 5.379473 4.522403 3.776434 2.751505 3.177659 1.486348 6.052011 4.924374 6.965909 7.997270 7.285866 9.226225 8.623891 9.498518 4.563495 0.000000 2.943557 4.000571 7.022599 5.746079 5.656287 6.645624 2.669820 4.412054 2.179664 1.094322 3.468587 2.198697 3.943006 3.456383 5.472403 7.994069 0.000000 2.936276 4.144110 7.527210 5.743090 6.094944 5.428918 4.409803 2.659000 2.179490 3.468455 1.094471 3.942927 2.198921 3.456524 6.916831 6.696215 4.355892 0.000000 5.007018 5.855078 9.067220 7.909694 8.071666 8.660479 5.107625 6.195571 3.402308 2.173375 3.943509 1.094670 3.450584 2.182417 7.973401 10.090878 2.531751 5.037573 0.000000 5.002820 5.955329 9.464734 7.908591 8.385308 7.767438 6.196716 5.098107 3.402274 3.943714 2.173044 3.450669 1.094629 2.182624 9.026165 9.098478 5.037607 2.531848 4.354403 0.000000 5.753821 6.621523 10.102649 8.779299 9.167222 9.101128 6.446659 6.441057 3.861697 3.442179 3.442008 2.175954 2.176068 1.095124 9.437111 10.533525 4.361596 4.361891 2.508935 2.509387 0.000000 4.913905 4.170286 3.116734 2.916315 2.144158 4.381097 4.264704 5.734762 6.450506 6.666840 7.570380 8.010517 8.768601 8.956867 1.105889 4.833326 6.007609 7.655263 8.438754 9.681386 9.986912 0.000000 3.495711 3.612669 4.249794 3.201740 2.120058 4.506628 2.518299 4.485220 4.996789 5.153770 6.213795 6.533846 7.389568 7.521976 1.102941 5.283918 4.461663 6.403189 6.974733 8.350986 8.562804 1.826244 0.000000 4.716493 4.876085 4.535886 3.644968 2.057297 4.622714 3.855077 5.215438 6.451163 6.791755 7.542722 8.196499 8.821867 9.103852 1.100092 4.884706 6.160964 7.536585 8.691222 9.714761 10.170644 1.810463 1.805405 0.000000 5.392571 4.923254 4.168002 3.037520 2.823732 2.135853 5.823008 4.899424 7.133653 8.123886 7.568056 9.423523 8.954143 9.786510 4.115838 1.102997 8.028264 7.011197 10.262129 9.488493 10.852278 4.496096 4.918558 4.206840 0.000000 5.779147 5.091424 4.729105 3.640125 4.105230 2.052649 6.642195 5.056866 7.253159 8.402970 7.370781 9.563077 8.680548 9.681535 5.542739 1.099455 8.526722 6.645756 10.492905 9.032550 10.688241 5.890901 6.190184 5.827694 1.810396 0.000000 6.162937 4.918004 3.330772 2.978480 3.645337 2.141419 6.764374 5.889672 7.702013 8.648709 8.067417 9.865705 9.366087 10.181708 4.868727 1.105355 8.590937 7.533706 10.683027 9.854282 11.200354 4.890663 5.682964 5.238281 1.817821 1.809969 0.000000 0.6840181 0.1734660 0.1722104 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= 197 197 198 198 198 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9045 NPrTT= 43143 LenC2= 7523 LenP2D= 21996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.14D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2145.70265988894 -2144.86055302536 0.842106863581 -2145.88926081142 -1.028707786064 -2146.15146386143 -0.262203050001 -2146.38438244763 -0.232918586209 -2146.39785676052 -0.013474312886 -2146.41435204463 -0.016495284114 -2146.41767574397 -0.003323699332 -2146.41808381810 -0.000408074130 -2146.41810097665 -0.000017158559 -2146.41810250893 -0.000001532278 -2146.41849294621 -0.000390437274 -2146.41849329007 -0.000000343862 -2146.41849322702 0.000000063048 -2146.41849391189 -0.000000684874 -2146.41849395820 -0.000000046302 -2146.41849396241 -0.000000004211 -2146.41849396333 -0.000000000925 -2146.41849396347 -0.000000000133 -2146.41849396348 -0.000000000011 -2146.41849396346 0.000000000012 -2146.41849396 21 2.142100619543e+03 -8.589979728667e+03 2.545577883995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 402653184 MDV= 137868110 LenX= 137868110 LenY= 137821873 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68318147e+00 -8.41917883e-01 -4.99089209e-03 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 16 16 16 15 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.073776753 -0.013303481 -0.055924467 0.006818260 -0.021153126 -0.089874537 0.026010168 -0.007127843 -0.043309607 0.024186151 0.009210910 -0.019040886 -0.001816578 -0.008461817 0.044501115 -0.037647485 0.029363765 0.011797195 0.041138372 -0.132041228 0.122842585 0.030085266 0.175231726 0.037369336 -0.026600291 -0.005368398 -0.014169016 0.001316358 -0.019815386 0.003578690 0.000490322 0.019165527 -0.007105410 -0.005821886 -0.008365862 0.002218637 -0.006254413 0.007756179 -0.002332248 -0.010965290 -0.000870259 -0.002749656 0.003739177 -0.025206051 0.001563497 0.024185124 0.008541979 0.013834581 0.005990128 -0.002931833 0.003481997 0.005987035 0.004486555 0.001277151 -0.002060088 -0.005363511 0.000968830 -0.002228841 0.004984464 -0.001941934 -0.006073684 -0.000629241 -0.001652810 0.006582642 -0.003561582 -0.005333363 -0.006689741 -0.004878758 -0.005812766 -0.001736928 0.000833929 0.005412502 0.003870004 -0.005923809 0.004003467 -0.005716504 0.003443335 0.001784081 0.006989476 0.001983815 -0.005386964 0.175231726 0.034586862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2146.54120484550 -2146.54121723567 -0.000012390177 -2146.54120905456 0.000008181113 -2146.54121719515 -0.000008140588 -2146.54121757491 -0.000000379759 -2146.54121758940 -0.000000014494 -2146.54121759480 -0.000000005399 -2146.54121759512 -0.000000000324 -2146.54121759525 -0.000000000132 -2146.54121759528 -0.000000000026 -2146.54121760 10 2.139353022163e+03 -8.356470727192e+03 2.431272982648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 402653184 MDV= 137868110 LenX= 137868110 LenY= 137821873 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74109 1.22729 0.97854 1.00530 1.15033 0.63649 1.79789 1.79503 1.79727 0.20984 0.20827 0.21025 0.70284 0.68725 0.68745 0.54057 0.23177 0.52315 0.74122 1.22708 0.98066 1.00710 1.10540 0.89144 1.78771 1.81045 1.79191 0.21330 0.20980 0.21399 0.54548 0.84317 0.57988 0.48449 1.00147 0.66956 0.74116 1.22720 0.97913 1.00902 1.08691 0.92544 1.79570 1.80326 1.79350 0.21257 0.21111 0.21240 0.64646 0.74655 0.62508 0.67477 0.87731 0.63137 0.74239 1.22710 0.95643 1.02497 1.02141 0.59653 1.82999 1.82761 1.82893 0.16436 0.16642 0.16464 0.56535 0.52062 0.55870 0.49869 0.37091 0.32658 1.13249 0.85934 0.94486 0.94694 1.30167 1.01190 1.06591 0.51444 0.28008 0.40185 1.13252 0.85928 0.95018 0.94499 1.08233 1.03740 1.25525 0.35026 0.36206 0.46598 1.13288 0.85889 0.98344 1.01592 1.21695 0.87066 1.16032 0.49138 0.31126 0.45918 1.13291 0.85884 0.98876 1.01374 1.21548 0.96334 1.06079 0.48108 0.35472 0.40168 1.17449 0.81390 0.75425 0.58932 0.76288 0.95365 0.84253 0.00011 -0.02176 0.21820 1.17440 0.81408 0.75754 0.53804 0.90068 0.94072 0.76912 0.03008 0.13333 0.16901 1.17440 0.81408 0.75769 0.54011 0.90288 0.93200 0.77542 0.03404 0.10535 0.19030 1.17443 0.81416 0.75948 0.52119 0.88998 0.93737 0.77213 0.02889 0.08526 0.21386 1.17443 0.81416 0.75952 0.52160 0.88935 0.94098 0.76912 0.02389 0.10685 0.19618 1.17445 0.81416 0.76084 0.52717 0.92434 0.90683 0.76342 0.15663 -0.03217 0.21636 1.17439 0.81440 0.75142 0.68004 0.99234 0.65261 0.97796 0.20516 0.03953 0.19415 1.17439 0.81440 0.75205 0.67249 0.73383 0.94861 0.93835 0.07761 0.19431 0.16758 0.50648 0.20589 0.50597 0.20343 0.51314 0.23981 0.51308 0.23926 0.51373 0.24343 0.50837 0.25955 0.50755 0.22264 0.51115 0.24292 0.51044 0.23891 0.51086 0.23946 0.50963 0.25577 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 S S S P O O O O C C C C C C C C H H H H H H H H H H H 0.869356 -0.104093 -0.198903 0.608372 -0.459485 -0.440243 -0.500895 -0.471343 -0.087573 -0.227000 -0.226262 -0.196745 -0.196084 -0.212026 -0.481992 -0.473620 0.287637 0.290599 0.247050 0.247657 0.242842 0.232086 0.269807 0.245925 0.250650 0.249681 0.234601 0.00000 -1.52467449e+00 -9.87271853e-02 -8.55553501e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8753 -0.2509 -0.2175 3.8895 -93.6328 -115.4289 -138.7602 1.6508 14.6041 -0.1411 22.3078 0.5117 -22.8196 1.6508 14.6041 -0.1411 -249.9793 55.9283 75.9649 -54.4641 47.7029 40.0635 -71.6030 19.4238 24.5836 -10.9119 -6122.4504 -1016.0942 -1148.2808 195.0606 624.1775 40.3855 -16.6223 318.6032 -38.7094 -1103.3078 -1412.2709 -386.4095 -6.6819 149.4505 18.4447 0 -2146.5412176 9.749E-9 2.34E-5 16.5853281,0.3804662,-16.9657943,1.2272996,10.8578226,-0.1049366 C01 [X(C8H11O4P1S3)] -1.5246745 -0.0987272 -0.0855554 @ 0.000003380 -0.000034603 -0.000072243 -0.000042439 -0.000004363 -0.000014814 -0.000035492 0.000017052 0.000038062 0.000031557 0.000051638 -0.000023114 0.000037379 0.000050971 0.000020047 -0.000023534 -0.000082733 0.000025711 0.000002429 0.000009286 0.000010900 0.000008899 0.000033864 0.000035452 0.000059773 -0.000002179 0.000017821 -0.000011636 0.000005811 -0.000005584 -0.000022382 -0.000005609 -0.000009010 0.000001455 -0.000010520 -0.000001885 0.000006026 0.000009026 0.000002012 -0.000008571 -0.000002802 -0.000003577 -0.000029970 -0.000070827 0.000008546 0.000022871 0.000030558 -0.000012793 -0.000002047 -0.000006057 0.000001702 0.000000476 0.000004479 -0.000002149 0.000000582 -0.000004259 0.000001901 -0.000001238 0.000000237 -0.000002777 -0.000001870 -0.000001870 -0.000001832 0.000007523 0.000004066 0.000002924 0.000001339 -0.000001992 0.000001222 -0.000000424 0.000014047 0.000000819 -0.000010410 0.000002598 0.000000498 0.000000746 0.000003775 -0.000015753 0.000005577 -0.000009592 -0.000002085 287.25196099999994 AuxInfo=1/0/N:14,12,13,10,11,9,7,8,1;15,16,5,6,4,2,3/E:(2,3)(4,5)(7,8);(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;5.4,6.1,7.1/rA:27S3S1S1P4OOO1O1C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s1;s1;s9;s9;s10;s11;s12s13;s5;s6;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000089585 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H11O4PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.25196099999994 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,7,8,1;15,16,5,6,4,2,3/E:(2,3)(4,5)(7,8);(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;5.4,6.1,7.1/rA:27S3S1S1P4OOO1O1C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s1;s1;s9;s9;s10;s11;s12s13;s5;s6;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14522.inp" -scrdir="/scratch/" chk=000089585-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 000089585 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 32 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000675 0.000132 0.145774 0.032965 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.928641e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1639.3034489974 214 476 214 77 77 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 27 27 27 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 0 287.25196099999994 AuxInfo=1/0/N:14,12,13,10,11,9,7,8,1;15,16,5,6,4,2,3/E:(2,3)(4,5)(7,8);(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;5.4,6.1,7.1/rA:27S3S1S1P4OOO1O1C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s1;s1;s9;s9;s10;s11;s12s13;s5;s6;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.550113 0.000000 5.614095 3.568712 0.000000 3.758270 2.238627 2.075084 0.000000 3.588209 3.231801 3.249039 1.733798 0.000000 4.112639 3.078670 3.282510 1.724269 2.608749 0.000000 1.632020 3.401557 5.843772 4.194215 3.477100 4.954548 0.000000 1.626491 3.509225 6.239431 4.193036 3.935628 3.872897 2.836905 0.000000 1.892268 3.373502 6.872830 5.236152 5.377708 5.585926 2.857090 2.853866 0.000000 2.833835 3.997262 7.337866 5.938068 6.017034 6.600200 3.120595 4.094604 1.404021 0.000000 2.829929 4.081098 7.619318 5.937450 6.257515 5.931825 4.095386 3.112781 1.404130 2.486962 0.000000 4.146484 5.121893 8.504179 7.198021 7.400292 7.796565 4.511640 5.223389 2.404542 1.414523 2.848852 0.000000 4.143776 5.186968 8.745590 7.197546 7.594886 7.245949 5.225836 4.503892 2.404641 2.849098 1.414327 2.459250 0.000000 4.658711 5.622271 9.137182 7.743730 8.085681 8.072233 5.390614 5.385290 2.766572 2.453155 2.452925 1.414972 1.415014 0.000000 4.104557 3.888120 3.680354 2.786572 1.483838 4.038386 3.394894 4.819364 5.765114 6.083055 6.872330 7.474004 8.122254 8.378526 0.000000 5.379474 4.522403 3.776434 2.751504 3.177659 1.486348 6.052012 4.924375 6.965909 7.997270 7.285866 9.226226 8.623892 9.498518 4.563496 0.000000 2.943557 4.000571 7.022598 5.746079 5.656288 6.645624 2.669820 4.412054 2.179665 1.094322 3.468587 2.198697 3.943007 3.456383 5.472403 7.994069 0.000000 2.936275 4.144110 7.527209 5.743089 6.094944 5.428918 4.409803 2.659000 2.179490 3.468455 1.094471 3.942927 2.198922 3.456524 6.916831 6.696215 4.355893 0.000000 5.007017 5.855078 9.067219 7.909694 8.071666 8.660478 5.107624 6.195570 3.402308 2.173374 3.943509 1.094670 3.450584 2.182417 7.973401 10.090877 2.531751 5.037573 0.000000 5.002819 5.955329 9.464733 7.908591 8.385308 7.767438 6.196716 5.098107 3.402274 3.943714 2.173044 3.450668 1.094628 2.182623 9.026165 9.098478 5.037607 2.531848 4.354403 0.000000 5.753821 6.621523 10.102649 8.779299 9.167222 9.101128 6.446660 6.441057 3.861697 3.442180 3.442009 2.175954 2.176068 1.095125 9.437111 10.533526 4.361596 4.361891 2.508936 2.509387 0.000000 4.913905 4.170286 3.116734 2.916315 2.144159 4.381097 4.264704 5.734762 6.450506 6.666840 7.570380 8.010517 8.768601 8.956867 1.105888 4.833326 6.007609 7.655263 8.438754 9.681385 9.986913 0.000000 3.495712 3.612669 4.249795 3.201740 2.120059 4.506629 2.518299 4.485220 4.996789 5.153770 6.213794 6.533846 7.389568 7.521976 1.102941 5.283919 4.461663 6.403189 6.974732 8.350986 8.562804 1.826244 0.000000 4.716494 4.876086 4.535886 3.644969 2.057297 4.622714 3.855077 5.215439 6.451163 6.791756 7.542722 8.196500 8.821868 9.103853 1.100093 4.884707 6.160964 7.536586 8.691222 9.714761 10.170645 1.810463 1.805406 0.000000 5.392571 4.923254 4.168002 3.037520 2.823732 2.135853 5.823008 4.899424 7.133653 8.123886 7.568056 9.423523 8.954143 9.786510 4.115838 1.102998 8.028264 7.011197 10.262128 9.488493 10.852279 4.496095 4.918558 4.206841 0.000000 5.779147 5.091423 4.729105 3.640124 4.105229 2.052648 6.642195 5.056866 7.253158 8.402970 7.370780 9.563077 8.680547 9.681534 5.542739 1.099454 8.526722 6.645756 10.492904 9.032549 10.688240 5.890901 6.190184 5.827694 1.810395 0.000000 6.162937 4.918004 3.330772 2.978480 3.645337 2.141419 6.764375 5.889672 7.702013 8.648709 8.067417 9.865705 9.366087 10.181708 4.868728 1.105355 8.590937 7.533706 10.683027 9.854283 11.200354 4.890663 5.682965 5.238282 1.817822 1.809969 0.000000 C8H11O4PS3 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 0 287.25196099999994 AuxInfo=1/0/N:14,12,13,10,11,9,7,8,1;15,16,5,6,4,2,3/E:(2,3)(4,5)(7,8);(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;5.4,6.1,7.1/rA:27S3S1S1P4OOO1O1C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s1;s1;s9;s9;s10;s11;s12s13;s5;s6;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6840180 0.1734660 0.1722104 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= 9045 NPrTT= 43143 LenC2= 7523 LenP2D= 21996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.14D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2145.81938407936 -2145.83588907427 -0.016504994909 -2141.70231375823 4.133575316033 -2145.72826610292 -4.025952344689 -2145.74453182911 -0.016265726184 -2146.45756512391 -0.713033294805 -2146.46666884725 -0.009103723341 -2146.53054783315 -0.063878985903 -2146.53505566218 -0.004507829028 -2146.54072476476 -0.005669102582 -2146.54081681365 -0.000092048884 -2146.54112047414 -0.000303660488 -2146.54118418742 -0.000063713288 -2146.54120590924 -0.000021721822 -2146.54115673180 0.000049177449 -2146.54114175516 0.000014976640 -2146.54115784360 -0.000016088448 -2146.54115772587 0.000000117738 -2146.54115805542 -0.000000329553 -2146.54115818080 -0.000000125377 -2146.54115819362 -0.000000012822 -2146.54115819411 -0.000000000489 -2146.54115819427 -0.000000000162 -2146.54115819434 -0.000000000067 -2146.54115819428 0.000000000060 -2146.54115819 25 2.139353478306e+03 -8.356471548122e+03 2.431273462624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 402653184 MDV= 137867762 LenX= 137867762 LenY= 137821525 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603889. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.26D-14 1.19D-09 XBig12= 2.70D+03 4.25D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.26D-14 1.19D-09 XBig12= 1.07D+03 5.94D+00. 81 vectors produced by pass 2 Test12= 1.26D-14 1.19D-09 XBig12= 7.76D+00 5.16D-01. 81 vectors produced by pass 3 Test12= 1.26D-14 1.19D-09 XBig12= 9.76D-03 1.13D-02. 69 vectors produced by pass 4 Test12= 1.26D-14 1.19D-09 XBig12= 2.58D-06 1.40D-04. 14 vectors produced by pass 5 Test12= 1.26D-14 1.19D-09 XBig12= 2.05D-10 1.39D-06. 3 vectors produced by pass 6 Test12= 1.26D-14 1.19D-09 XBig12= 4.09D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.630 -15.202 169.602 -19.431 8.327 156.729 839.186 -119.956 462.484 -250.293 87.992 575.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1509.100S 2017-06-17T09:20:34.000+02:00 -88.30102 -88.11703 -88.07690 -76.50419 -18.80585 -18.80409 -18.79732 -18.79566 -9.98300 -9.95407 -9.95354 -9.95352 -9.95005 -9.94745 -9.94722 -9.94640 -7.89347 -7.71586 -7.67713 -6.47492 -5.91396 -5.91163 -5.90955 -5.73978 -5.73541 -5.72487 -5.70318 -5.69067 -5.68922 -4.69127 -4.69111 -4.69050 -0.98852 -0.96985 -0.93599 -0.90447 -0.82411 -0.73577 -0.71957 -0.71851 -0.66529 -0.64428 -0.63641 -0.63011 -0.58989 -0.56463 -0.52379 -0.50720 -0.46061 -0.45483 -0.44955 -0.44526 -0.42834 -0.41994 -0.41827 -0.41634 -0.41213 -0.40092 -0.39419 -0.39286 -0.36577 -0.35731 -0.34929 -0.34610 -0.30765 -0.29792 -0.27760 -0.27406 -0.27142 -0.26640 -0.26456 -0.26219 -0.26050 -0.25476 -0.24100 -0.22377 -0.21984 -0.17873 -0.11020 -0.09374 -0.07776 -0.05156 -0.04012 -0.03423 -0.02105 -0.00548 0.01040 0.06137 0.06959 0.08244 0.08709 0.10471 0.11542 0.11915 0.12755 0.13129 0.13269 0.16495 0.17149 0.17498 0.18020 0.18606 0.18866 0.22717 0.23196 0.23369 0.24215 0.24379 0.24870 0.25470 0.28831 0.29338 0.29752 0.30135 0.30271 0.31876 0.32445 0.34004 0.34772 0.35804 0.36498 0.37160 0.37629 0.39210 0.40405 0.42785 0.43160 0.44064 0.44484 0.46282 0.47884 0.49896 0.50324 0.53762 0.54773 0.55415 0.56007 0.56779 0.58122 0.58615 0.59360 0.60419 0.62166 0.62636 0.65460 0.65544 0.66630 0.67695 0.69114 0.71902 0.72943 0.74436 0.75184 0.76220 0.80471 0.80894 0.82770 0.84833 0.86287 0.87833 0.90170 0.90571 0.92595 0.94606 0.95602 0.96664 0.99792 1.00078 1.04214 1.07418 1.08668 1.09370 1.10222 1.12842 1.14062 1.21437 1.26598 1.33173 1.42907 1.44882 1.47495 1.58750 4.55373 4.60854 4.67055 5.02519 5.06232 5.06851 5.09963 5.11271 5.12034 5.13227 5.20403 5.22171 6.19547 7.21130 7.25788 7.31957 22.23884 22.48163 22.48749 22.49211 22.51398 22.59375 22.62843 22.72995 41.36853 41.40021 41.41230 41.46762 166.55200 191.40674 191.44617 191.55552 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 S S S P O O O O C C C C C C C C H H H H H H H H H H H 0.869551 -0.104306 -0.198977 0.608459 -0.459547 -0.440201 -0.500951 -0.471387 -0.087680 -0.226942 -0.226248 -0.196791 -0.196038 -0.212008 -0.481878 -0.473534 0.287623 0.290602 0.247075 0.247626 0.242835 0.232095 0.269784 0.245939 0.250633 0.249670 0.234595 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 S S S P O O O O C C C C C C C C 0.869551 -0.104306 -0.198977 0.608459 -0.459547 -0.440201 -0.500951 -0.471387 -0.087680 0.060682 0.064355 0.050285 0.051589 0.030827 0.265940 0.261364 0.00000 -1.51338703e+00 -1.41618911e-01 -1.78966724e-01 3.45629511e+02 -1.52015460e+01 1.69601601e+02 -1.94305944e+01 8.32672297e+00 1.56729401e+02 -16.0953 -4.7366 -3.1585 -0.0005 0.0016 0.0018 17.0053 18.5197 29.7397 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2297 17.7447 29.6986 38.1871 49.5944 59.4161 89.9105 97.8714 112.0486 120.6292 129.2952 143.2209 150.5749 167.6000 171.1965 199.8052 229.7657 247.9938 263.9100 304.2209 331.2342 360.6396 368.9974 403.1906 413.0358 419.3791 488.1444 513.0811 599.0014 645.9936 651.7463 670.2220 685.5421 758.4038 803.8346 843.5752 929.9246 934.1353 948.8389 961.0119 971.8167 984.5095 1005.4030 1006.9477 1042.5376 1078.4760 1107.8442 1119.8927 1127.4848 1133.9710 1174.6952 1179.5940 1304.4270 1383.0839 1419.3748 1424.6876 1437.0770 1449.4955 1455.7899 1456.6132 1467.8304 1468.0292 1571.1149 1601.2960 2982.8901 2988.7903 3095.1702 3097.0179 3129.2311 3138.0458 3141.9567 3152.7660 3161.2330 3170.2544 3178.7690 6.6074 5.0404 6.7102 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