Gaussian 09 GINC-KIMIK2027 CBGUSER 000291904 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.25379999999996 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,16.3,17.3,18.3/rA:28S3S3S3OOOOOOO1O1O1CCCCCCHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3;s3;s1;s2;s3;s4;s5;s6s13;s7s14;s8s13;s9s14;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32512.inp" -scrdir="/scratch/" chk=000291904.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291904 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 32 32 32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 5 6 7 8 9 13 13 13 14 14 14 15 15 16 16 17 17 18 18 4 6 10 5 7 11 8 9 12 13 14 15 16 17 18 15 17 19 16 18 20 21 22 23 24 25 26 27 28 1.7289 1.703 1.4483 1.6921 1.684 1.4559 1.6699 1.6742 1.4565 1.4263 1.4385 1.4264 1.4376 1.4338 1.4369 1.5475 1.5395 1.116 1.5439 1.5364 1.1127 1.1048 1.1048 1.1027 1.1106 1.1069 1.1092 1.1119 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 7 8 8 9 1 2 1 2 3 3 4 4 4 15 15 17 5 5 5 16 16 18 6 6 6 13 13 21 7 7 7 14 14 23 8 8 8 13 13 25 9 9 9 14 14 27 1 1 1 2 2 2 3 3 3 4 5 6 7 8 9 13 13 13 13 13 13 14 14 14 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 6 10 10 7 11 11 9 12 12 13 14 15 16 17 18 15 17 19 17 19 19 16 18 20 18 20 20 13 21 22 21 22 22 14 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 88.7151 104.532 108.9898 90.6078 109.4158 109.1904 101.2888 106.9655 106.7284 113.013 113.3522 113.7648 111.8888 122.6626 120.5334 106.9633 109.764 104.3855 112.9726 112.4283 109.9093 107.1066 107.0038 104.6654 113.1305 112.7151 111.5776 107.77 105.1593 107.6517 112.6499 113.6489 109.4728 107.2133 104.8542 107.857 113.5196 112.5611 110.3342 106.7959 104.4036 111.8326 112.6847 112.2296 108.6516 104.411 110.3067 109.0925 111.6255 111.8368 109.4513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 4 10 7 11 5 11 9 12 8 12 1 1 1 2 2 2 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 17 17 17 19 19 19 4 4 4 15 15 15 19 19 19 5 5 5 18 18 18 20 20 20 5 5 5 16 16 16 20 20 20 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 6 6 5 5 7 7 8 8 9 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 13 13 15 15 14 14 16 16 17 17 18 18 15 17 19 16 18 20 13 21 22 14 23 24 13 25 26 14 27 28 6 21 22 6 21 22 6 21 22 8 25 26 8 25 26 8 25 26 7 23 24 7 23 24 7 23 24 9 27 28 9 27 28 9 27 28 -29.2412 80.0534 27.8975 -77.0368 -25.4984 85.1289 30.4556 -80.3802 -81.7631 29.8149 83.7067 -28.052 22.516 -100.3849 141.8585 13.7439 -107.8513 133.623 -19.4543 -139.8389 103.5036 -26.7129 -147.6694 94.74 118.4393 -121.994 -4.6975 -171.478 -51.4241 68.8294 -2.111 113.4382 -121.3175 118.772 -125.6788 -0.4345 -116.1214 -0.5722 124.6722 -99.7303 146.2037 23.1592 140.9919 26.9259 -96.1186 14.5318 -99.5342 137.4213 7.871 123.1819 -110.5755 125.5285 -119.1606 7.082 -106.7116 8.5994 134.8419 179.0066 59.842 -63.167 61.2889 -57.8757 179.1153 -67.0624 173.773 50.764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48610 LenC2= 8680 LenP2D= 27044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.96D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00306 0.00472 0.00555 0.00962 0.01137 0.01715 0.01973 0.02661 0.04077 0.04231 0.04411 0.04749 0.04992 0.05049 0.05629 0.05637 0.05689 0.05792 0.06334 0.06995 0.07361 0.08151 0.08854 0.10419 0.10623 0.10907 0.10923 0.11279 0.11476 0.11691 0.12314 0.13151 0.13648 0.14436 0.14574 0.15213 0.16152 0.16934 0.17671 0.19791 0.20123 0.20969 0.21023 0.22926 0.23840 0.24874 0.27019 0.27344 0.27750 0.29166 0.30694 0.30962 0.32025 0.32399 0.32537 0.32694 0.32800 0.32970 0.33091 0.33175 0.33227 0.33405 0.33660 0.35367 0.35566 0.36851 0.38085 0.39048 0.40034 0.40866 0.41483 0.42303 0.43463 0.70152 0.92102 0.94394 3.31466 RFO step: Lambda=-5.62334171D-07. 1 2 3 0.00179439 0.00000269 0.00000000 0.00000111 0.00000020 0.00000020 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 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 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 3.66661 3.56748 3.01992 3.56241 3.51995 3.04225 3.58326 3.49526 3.05245 2.80127 2.82268 2.78157 2.80854 2.77833 2.81384 2.93012 2.90015 2.09127 2.93013 2.90335 2.08693 2.08354 2.09399 2.07916 2.08885 2.09363 2.10025 2.08734 2.08377 1.52467 1.78747 1.88948 1.54575 1.83410 1.89618 1.79225 1.82120 1.85797 1.92244 1.92465 1.86078 1.84340 2.00767 2.02157 1.87726 1.90663 1.89528 1.93822 1.91667 1.92854 1.89705 1.85221 1.86906 1.95745 1.93242 1.95094 1.85562 1.84097 1.93297 1.95590 1.94742 1.92692 1.85752 1.83336 1.93454 1.95610 1.94298 1.93492 1.93113 1.85291 1.93363 1.91480 1.93151 1.89795 1.80943 1.94069 1.91984 1.91721 1.94675 1.92722 -0.09086 1.79618 0.54247 -1.24132 -0.24270 1.65851 0.62046 -1.21991 -1.77692 0.15922 1.53533 -0.37319 -0.36014 -2.46556 1.71314 -0.18570 -2.29423 1.90266 -0.85492 -2.93464 1.26360 -0.83527 -2.91243 1.27994 2.14729 -2.05937 -0.00165 -2.85185 -0.79278 1.34770 0.78773 2.79060 -1.32152 2.87312 -1.40719 0.76387 -1.27176 0.73111 2.90217 -1.34662 2.89790 0.80355 2.86883 0.83016 -1.26419 0.73741 -1.30126 2.88758 0.65986 2.65486 -1.44995 2.70224 -1.58594 0.59244 -1.38855 0.60646 2.78483 3.12748 1.05219 -1.09060 1.05841 -1.01688 3.12352 -1.12382 3.08408 0.94129 -0.00001 0.00010 -0.00006 0.00003 -0.00004 -0.00001 -0.00010 0.00000 0.00012 0.00015 0.00001 0.00012 -0.00001 0.00008 0.00009 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00004 -0.00008 -0.00002 -0.00051 0.00001 0.00000 0.00002 -0.00005 0.00000 -0.00003 -0.00023 -0.00031 -0.00001 -0.00003 -0.00002 0.00006 0.00001 -0.00002 0.00001 -0.00004 0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00019 0.00010 0.00004 0.00006 0.00002 -0.00001 0.00008 -0.00006 -0.00002 -0.00006 0.00006 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00007 0.00024 0.00006 -0.00014 0.00005 0.00001 -0.00004 0.00001 0.00000 0.00005 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00007 -0.00004 0.00002 0.00015 0.00009 0.00005 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00008 0.00004 0.00001 0.00007 0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00003 0.00002 -0.00005 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00007 -0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00037 -0.00064 -0.00002 -0.00007 -0.00045 -0.00012 0.00020 -0.00041 -0.00009 0.00013 -0.00013 0.00027 -0.00005 0.00003 0.00002 0.00013 -0.00012 0.00005 -0.00004 0.00000 0.00002 0.00001 -0.00005 -0.00001 0.00004 0.00005 -0.00003 0.00003 -0.00002 0.00013 0.00005 -0.00023 0.00010 -0.00049 0.00022 0.00015 -0.00019 -0.00008 -0.00006 0.00002 0.00015 0.00019 -0.00015 0.00001 0.00025 0.00006 -0.00029 0.00015 -0.00014 -0.00004 -0.00018 -0.00008 0.00024 0.00000 -0.00009 0.00012 0.00024 -0.00029 -0.00022 0.00005 0.00017 0.00003 -0.00020 0.00004 0.00001 0.00021 -0.00006 -0.00001 0.00001 -0.00003 -0.00013 -0.00021 0.00028 0.00006 0.00006 0.00003 -0.00012 -0.00009 0.00015 -0.00003 -0.00096 -0.00116 0.00024 0.00015 0.00133 0.00156 -0.00066 -0.00019 -0.00059 -0.00069 -0.00139 -0.00122 0.00136 0.00099 0.00118 -0.00159 -0.00146 -0.00167 0.00045 0.00042 0.00068 -0.00009 -0.00026 -0.00028 0.00083 0.00058 0.00057 0.00180 0.00175 0.00165 -0.00126 -0.00144 -0.00124 -0.00094 -0.00112 -0.00092 -0.00098 -0.00116 -0.00096 0.00098 0.00113 0.00101 0.00054 0.00069 0.00057 0.00063 0.00079 0.00066 0.00102 0.00106 0.00117 0.00081 0.00085 0.00096 0.00090 0.00094 0.00105 -0.00020 -0.00023 -0.00024 0.00006 0.00004 0.00003 0.00009 0.00006 0.00006 0.00016 0.00001 0.00003 0.00017 -0.00018 0.00002 0.00010 0.00009 0.00008 0.00019 0.00002 0.00012 0.00008 0.00021 0.00018 -0.00011 -0.00003 -0.00003 -0.00003 -0.00005 0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00009 -0.00004 0.00011 -0.00044 0.00008 -0.00031 -0.00008 0.00021 -0.00010 -0.00010 -0.00007 0.00004 0.00001 0.00006 0.00004 0.00003 -0.00013 -0.00013 0.00015 0.00004 -0.00004 -0.00022 0.00021 0.00012 -0.00005 -0.00004 -0.00012 0.00004 -0.00002 0.00004 -0.00008 0.00015 -0.00009 0.00003 0.00003 0.00000 -0.00008 0.00010 -0.00022 0.00024 0.00017 -0.00002 -0.00009 -0.00006 0.00004 -0.00003 -0.00011 0.00010 0.00000 -0.00001 -0.00027 -0.00032 0.00035 0.00026 0.00073 0.00081 -0.00036 0.00006 -0.00099 -0.00090 -0.00045 -0.00031 0.00010 0.00021 0.00022 -0.00091 -0.00092 -0.00087 -0.00036 -0.00036 -0.00054 -0.00009 -0.00006 -0.00022 0.00115 0.00115 0.00131 0.00139 0.00152 0.00142 0.00015 0.00014 0.00030 0.00013 0.00013 0.00029 0.00020 0.00020 0.00036 0.00110 0.00095 0.00109 0.00112 0.00096 0.00111 0.00099 0.00083 0.00098 0.00063 0.00062 0.00070 0.00042 0.00041 0.00049 0.00043 0.00042 0.00050 -0.00013 -0.00017 -0.00023 -0.00002 -0.00006 -0.00012 -0.00002 -0.00007 -0.00013 0.00052 -0.00063 0.00001 0.00010 -0.00062 -0.00010 0.00030 -0.00032 -0.00001 0.00031 -0.00011 0.00039 0.00003 0.00024 0.00020 0.00002 -0.00015 0.00002 -0.00007 -0.00005 0.00003 -0.00001 -0.00008 -0.00004 0.00005 0.00003 -0.00002 0.00001 -0.00002 0.00008 0.00014 -0.00026 0.00021 -0.00093 0.00030 -0.00016 -0.00027 0.00013 -0.00016 -0.00007 0.00009 0.00023 -0.00014 0.00007 0.00029 0.00009 -0.00042 0.00002 0.00001 0.00001 -0.00022 -0.00030 0.00044 0.00013 -0.00014 0.00008 0.00013 -0.00025 -0.00025 0.00008 0.00008 0.00018 -0.00029 0.00007 0.00004 0.00021 -0.00013 0.00010 -0.00022 0.00022 0.00003 -0.00022 0.00018 0.00000 0.00010 0.00001 -0.00023 0.00002 0.00015 -0.00004 -0.00123 -0.00148 0.00059 0.00041 0.00206 0.00237 -0.00102 -0.00013 -0.00159 -0.00159 -0.00185 -0.00153 0.00146 0.00121 0.00140 -0.00251 -0.00237 -0.00254 0.00010 0.00006 0.00013 -0.00018 -0.00032 -0.00050 0.00198 0.00173 0.00188 0.00319 0.00327 0.00307 -0.00111 -0.00129 -0.00093 -0.00081 -0.00099 -0.00063 -0.00078 -0.00096 -0.00060 0.00208 0.00208 0.00210 0.00166 0.00165 0.00167 0.00162 0.00162 0.00164 0.00165 0.00168 0.00187 0.00123 0.00126 0.00144 0.00133 0.00136 0.00154 -0.00033 -0.00040 -0.00047 0.00004 -0.00003 -0.00009 0.00007 0.00000 -0.00007 3.66713 3.56685 3.01993 3.56251 3.51933 3.04214 3.58356 3.49494 3.05244 2.80158 2.82257 2.78196 2.80856 2.77857 2.81404 2.93014 2.90000 2.09130 2.93007 2.90330 2.08697 2.08353 2.09391 2.07913 2.08890 2.09366 2.10023 2.08734 2.08375 1.52475 1.78761 1.88921 1.54596 1.83317 1.89647 1.79208 1.82093 1.85811 1.92228 1.92457 1.86087 1.84363 2.00753 2.02164 1.87755 1.90673 1.89485 1.93824 1.91668 1.92855 1.89683 1.85191 1.86951 1.95757 1.93227 1.95103 1.85575 1.84071 1.93273 1.95598 1.94750 1.92709 1.85724 1.83344 1.93457 1.95632 1.94285 1.93502 1.93091 1.85313 1.93366 1.91458 1.93169 1.89795 1.80953 1.94069 1.91962 1.91723 1.94691 1.92718 -0.09209 1.79469 0.54306 -1.24091 -0.24063 1.66088 0.61945 -1.22004 -1.77851 0.15763 1.53348 -0.37472 -0.35868 -2.46435 1.71454 -0.18820 -2.29660 1.90012 -0.85482 -2.93458 1.26373 -0.83546 -2.91275 1.27943 2.14927 -2.05764 0.00023 -2.84866 -0.78951 1.35077 0.78662 2.78931 -1.32245 2.87232 -1.40818 0.76324 -1.27253 0.73015 2.90157 -1.34453 2.89998 0.80565 2.87048 0.83181 -1.26252 0.73903 -1.29964 2.88922 0.66151 2.65655 -1.44808 2.70347 -1.58468 0.59388 -1.38722 0.60781 2.78637 3.12714 1.05178 -1.09107 1.05845 -1.01691 3.12343 -1.12375 3.08407 0.94122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000511 0.000072 0.005662 0.001794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.882959e-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 1 1 1 2 2 2 3 3 3 4 5 6 7 8 9 13 13 13 14 14 14 15 15 16 16 17 17 18 18 4 6 10 5 7 11 8 9 12 13 14 15 16 17 18 15 17 19 16 18 20 21 22 23 24 25 26 27 28 1.9403 1.8878 1.5981 1.8851 1.8627 1.6099 1.8962 1.8496 1.6153 1.4824 1.4937 1.4719 1.4862 1.4702 1.489 1.5506 1.5347 1.1067 1.5506 1.5364 1.1044 1.1026 1.1081 1.1002 1.1054 1.1079 1.1114 1.1046 1.1027 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 4 4 6 5 5 7 8 8 9 1 2 1 2 3 3 4 4 4 15 15 17 5 5 5 16 16 18 6 6 6 13 13 21 7 7 7 14 14 23 8 8 8 13 13 25 9 9 9 14 14 27 1 1 1 2 2 2 3 3 3 4 5 6 7 8 9 13 13 13 13 13 13 14 14 14 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 6 10 10 7 11 11 9 12 12 13 14 15 16 17 18 15 17 19 17 19 19 16 18 20 18 20 20 13 21 22 21 22 22 14 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 87.357 102.4142 108.259 88.5651 105.0862 108.6429 102.6882 104.3472 106.454 110.1474 110.2742 106.6147 105.6192 115.0311 115.8274 107.5588 109.2421 108.5914 111.0519 109.8172 110.4973 108.6928 106.1237 107.0895 112.1534 110.7193 111.7808 106.3193 105.4796 110.7513 112.0647 111.5791 110.4042 106.4281 105.0439 110.8409 112.0765 111.3247 110.8628 110.6455 106.164 110.7888 109.71 110.6671 108.7445 103.6726 111.1931 109.9989 109.848 111.5408 110.4216 -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 = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 6 10 4 10 7 11 5 11 9 12 8 12 1 1 1 2 2 2 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 17 17 17 19 19 19 4 4 4 15 15 15 19 19 19 5 5 5 18 18 18 20 20 20 5 5 5 16 16 16 20 20 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 6 6 5 5 7 7 8 8 9 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 13 13 15 15 14 14 16 16 17 17 18 18 15 17 19 16 18 20 13 21 22 14 23 24 13 25 26 14 27 28 6 21 22 6 21 22 6 21 22 8 25 26 8 25 26 8 25 26 7 23 24 7 23 24 7 23 24 9 27 28 9 27 28 9 27 -5.2059 102.9133 31.0813 -71.1224 -13.9054 95.0256 35.55 -69.8954 -101.8101 9.1224 87.9677 -21.3824 -20.6345 -141.2661 98.1555 -10.6396 -131.4497 109.0144 -48.9833 -168.1427 72.3989 -47.8577 -166.8698 73.3349 123.0305 -117.9932 -0.0944 -163.3989 -45.4231 77.2174 45.1338 159.8898 -75.7175 164.6179 -80.6261 43.7666 -72.8664 41.8895 166.2823 -77.1554 166.0374 46.04 164.3716 47.5645 -72.433 42.2506 -74.5565 165.446 37.8069 152.1124 -83.0758 154.8267 -90.8678 33.9441 -79.5581 34.7473 159.5592 179.1912 60.2858 -62.4865 60.6424 -58.2629 178.9647 -64.3901 176.7045 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 0 312.25379999999996 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,16.3,17.3,18.3/rA:28S3S3S3OOOOOOO1O1O1CCCCCCHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3;s3;s1;s2;s3;s4;s5;s6s13;s7s14;s8s13;s9s14;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.676768 0.000000 5.483676 6.020823 0.000000 1.728937 3.440085 4.036541 0.000000 4.376973 1.692054 5.077087 3.755001 0.000000 1.703036 5.024474 5.973541 2.399480 5.820998 0.000000 4.269715 1.684045 5.667692 3.445986 2.399898 5.201249 0.000000 4.646938 5.976388 1.669900 3.200508 5.481878 4.718235 5.534911 0.000000 5.057277 4.647764 1.674188 3.533528 3.607636 5.835321 4.210038 2.585735 0.000000 1.448298 4.469473 5.339722 2.518613 4.766246 2.569650 5.287962 4.677808 5.186644 0.000000 2.280490 1.455926 5.818802 2.522348 2.573054 3.723885 2.562736 5.482848 4.758642 3.139688 0.000000 5.450479 6.257123 1.456453 4.348589 5.209667 6.130051 6.288628 2.515789 2.515525 4.932337 5.915967 0.000000 2.636614 4.807458 3.721504 1.426318 5.001469 2.403475 4.528026 2.387766 3.744551 3.174172 3.932175 4.200221 0.000000 4.627810 2.619505 3.958061 3.481990 1.438470 5.812134 2.400851 4.468816 2.350356 5.054140 3.295954 4.393303 4.437584 0.000000 2.625438 5.625305 5.141160 2.391018 6.141551 1.426426 5.486723 3.673613 5.285415 3.214871 4.498015 5.462825 1.547466 5.796066 0.000000 4.451261 2.589962 4.382844 3.150120 2.399876 5.304400 1.437621 4.421318 2.882162 5.267689 3.215503 5.155954 3.980093 1.543912 5.238485 0.000000 3.513049 5.625081 2.725583 2.426785 5.387574 3.518907 5.485338 1.433818 3.356430 3.416066 4.814768 2.951138 1.539458 4.700275 2.573738 4.663261 0.000000 4.237031 3.537958 2.704046 3.022288 2.392169 5.368547 3.571690 3.350806 1.436889 4.302687 3.634539 2.898607 3.736695 1.536439 5.165224 2.570599 3.553414 0.000000 3.474018 4.945252 3.710508 2.017609 5.136767 3.153489 4.277453 2.375581 3.597816 4.209657 4.331241 4.543892 1.115992 4.356264 2.226623 3.604670 2.187567 3.883374 0.000000 5.734343 3.405232 4.320281 4.567826 2.029225 6.915882 3.083038 5.124650 2.681413 6.097932 4.301833 4.785075 5.430224 1.112701 6.841359 2.224524 5.564541 2.203678 5.255405 0.000000 3.446000 6.127653 5.767227 3.116919 6.778564 2.019807 5.752682 4.210777 5.871715 4.243256 5.101301 6.286246 2.220844 6.359223 1.104844 5.560304 3.370266 5.891892 2.398773 7.373968 0.000000 3.208671 6.491754 5.337033 3.180166 6.880548 2.052105 6.475748 3.849999 5.776304 3.349237 5.294512 5.468401 2.233149 6.536249 1.104842 6.144888 2.623007 5.698176 3.019171 7.562872 1.804218 0.000000 5.493194 3.450578 4.795048 4.123124 3.198170 6.206144 2.023759 4.931656 3.288623 6.344795 4.244782 5.750543 4.757872 2.226773 6.026462 1.102735 5.410818 3.332608 4.173370 2.418518 6.211675 6.951461 0.000000 3.877516 3.101787 3.882434 2.363612 3.108082 4.473648 2.068653 3.565766 2.682296 4.740794 3.234988 4.745496 2.958586 2.220985 4.234235 1.110584 3.751873 2.606793 2.497972 3.057508 4.519255 5.143517 1.816745 0.000000 4.139299 6.655518 3.396649 3.334561 6.476090 3.786623 6.522033 2.017614 4.333016 3.905498 5.743405 3.503078 2.215773 5.804818 2.661728 5.728177 1.106942 4.621927 2.829249 6.651120 3.372211 2.285480 6.436432 4.770074 0.000000 3.297078 5.357060 2.774937 2.506404 4.971144 3.737948 5.523920 2.114004 3.311630 2.819220 4.513276 2.478023 2.211830 4.472354 3.156755 4.765028 1.109179 3.166034 3.035335 5.333086 4.126085 3.126620 5.625992 4.031815 1.800257 0.000000 3.188583 3.361281 2.904869 2.078583 2.670982 4.329799 3.589582 3.037163 2.099993 3.220495 3.014970 2.942965 2.888455 2.203686 4.204691 2.835459 2.806446 1.111921 3.287668 3.132671 5.019837 4.710254 3.790108 2.550623 3.877790 2.337232 0.000000 4.851371 4.105255 3.016652 3.884212 2.698111 6.111742 4.426181 3.989319 2.079897 4.627536 4.230406 2.748654 4.597687 2.201452 5.964535 3.536400 4.161290 1.105509 4.872343 2.516992 6.783790 6.369506 4.233738 3.700001 5.147194 3.540080 1.810305 0.000000 0.3852840 0.3241827 0.2101475 -18.81071 -18.81051 -18.80411 -18.79692 -18.79365 -18.78312 -18.77053 -10.00009 -9.99029 -9.98235 -9.97648 -9.97554 -9.96937 -7.89466 -7.88485 -7.86578 -5.91494 -5.91406 -5.90495 -5.90482 -5.90435 -5.89493 -5.88558 -5.88508 -5.87621 -1.10532 -1.09102 -1.08021 -1.00987 -0.98922 -0.98131 -0.97775 -0.97364 -0.95257 -0.76753 -0.75459 -0.70802 -0.67190 -0.63076 -0.61898 -0.60494 -0.58999 -0.56952 -0.52616 -0.51334 -0.49855 -0.48538 -0.47745 -0.46527 -0.46411 -0.45520 -0.44739 -0.44185 -0.43358 -0.43041 -0.41297 -0.40871 -0.39213 -0.38598 -0.37631 -0.35790 -0.35419 -0.34566 -0.33873 -0.33582 -0.32264 -0.31982 -0.30776 -0.29698 -0.28987 -0.28498 -0.27535 -0.26993 -0.26737 -0.25928 -0.25697 -0.24539 -0.23592 -0.09086 -0.06701 -0.04919 -0.04496 -0.02911 -0.01431 0.01198 0.02511 0.03213 0.04809 0.06042 0.06836 0.07611 0.08734 0.09145 0.10489 0.11505 0.12170 0.12592 0.12990 0.14554 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0.14076 0.00710 0.09397 -0.02365 -0.17424 -0.06981 0.06850 0.09737 0.09805 -0.00169 -0.03832 0.01337 -0.00739 0.01229 0.01912 0.04652 -0.00373 0.01482 0.02676 0.00348 0.01964 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 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74144 1.22673 0.98433 0.99945 1.25485 0.64474 1.79146 1.79599 1.79873 0.21147 0.21028 0.20951 0.61333 0.66901 0.71799 0.38661 0.13654 0.45309 0.74134 1.22690 0.98223 1.00176 1.23259 0.63909 1.79958 1.79012 1.79888 0.20968 0.21119 0.20924 0.71959 0.60315 0.72434 0.23182 0.25784 0.45036 0.74134 1.22688 0.98257 1.00099 1.23119 0.61069 1.79046 1.79602 1.80224 0.21096 0.21008 0.20887 0.61149 0.67302 0.76665 0.28995 0.14577 0.55140 1.13245 0.85922 0.94233 0.95491 1.12575 1.28092 1.00869 0.42000 0.50043 0.30902 1.13247 0.85919 0.95036 0.94409 1.26286 1.19911 0.94952 0.47361 0.46928 0.22609 1.13245 0.85922 0.94963 0.92596 1.13147 1.23451 1.05069 0.40283 0.43620 0.32498 1.13247 0.85919 0.95292 0.93186 1.33513 1.10066 0.97589 0.50796 0.40721 0.24039 1.13242 0.85925 0.94383 0.93841 1.09242 1.20976 1.12565 0.33320 0.47200 0.37142 1.13242 0.85928 0.94067 0.95187 1.15952 1.22397 1.04236 0.41058 0.48657 0.29316 1.13256 0.85903 0.96487 1.00907 1.16192 1.01535 1.22103 0.43674 0.27419 0.48248 1.13256 0.85902 0.96100 1.00330 1.02727 1.14154 1.23998 0.27167 0.45964 0.50030 1.13256 0.85906 0.96394 1.02683 1.18884 0.98804 1.21936 0.47167 0.26808 0.47562 1.17443 0.81403 0.75310 0.51914 0.80272 0.92408 0.83690 0.03704 0.15308 0.02706 1.17445 0.81396 0.75294 0.54709 0.95216 0.86874 0.73289 0.18339 0.02204 0.02630 1.17437 0.81416 0.74936 0.60975 0.91960 0.98133 0.71080 0.10595 0.21307 0.05774 1.17438 0.81410 0.75199 0.62866 0.99700 0.90907 0.69965 0.19391 0.12152 0.05000 1.17439 0.81415 0.74896 0.62016 0.90105 0.92931 0.77414 0.21128 0.12032 0.06209 1.17437 0.81412 0.74879 0.62605 0.95185 0.92075 0.73308 0.15820 0.14684 0.03386 0.50719 0.22349 0.51058 0.22069 0.51258 0.24382 0.51359 0.25625 0.51145 0.23404 0.50766 0.22159 0.51253 0.24598 0.50219 0.21666 0.50374 0.22294 0.51186 0.22144 -1.0442 -3.4749 -1.9644 4.1261 -116.6056 -139.1898 -132.3673 -3.1203 -5.7000 0.6697 12.7820 -9.8022 -2.9798 -3.1203 -5.7000 0.6697 54.3035 -229.1364 -86.8184 12.1116 -67.8578 -55.2959 -10.2398 -71.1958 -31.9618 -7.3116 -2667.9408 -1151.3034 -2866.4766 -62.4357 25.7095 -131.1976 288.7004 10.7218 231.3406 -637.9638 -985.3273 -742.4343 60.1393 23.4107 -32.0509 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 0 312.25379999999996 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,16.3,17.3,18.3/rA:28S3S3S3OOOOOOO1O1O1CCCCCCHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3;s3;s1;s2;s3;s4;s5;s6s13;s7s14;s8s13;s9s14;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.237096 0.000000 5.862041 6.491398 0.000000 1.940284 4.304096 3.988479 0.000000 4.604344 1.885145 5.231436 4.098194 0.000000 1.887830 5.971437 6.260116 2.644009 6.307242 0.000000 4.838678 1.862677 5.911467 4.316656 2.616768 6.230378 0.000000 4.957059 6.508544 1.896178 3.074940 5.727621 4.890464 5.841810 0.000000 5.508398 4.986694 1.849612 3.768989 3.689009 6.371041 4.304093 2.925275 0.000000 1.598074 4.740856 6.082521 2.766173 4.723828 2.829878 5.723264 5.514710 5.854390 0.000000 2.777519 1.609888 6.466326 3.387363 2.779441 4.545171 2.824620 6.123204 5.311761 3.394638 0.000000 5.670678 6.697253 1.615289 4.058754 5.285283 6.139798 6.561043 2.778955 2.778976 5.465770 6.510860 0.000000 2.818417 5.726626 3.952305 1.482369 5.497409 2.419391 5.501340 2.471431 4.324173 3.626579 4.780971 4.121424 0.000000 4.891586 2.781431 4.102291 3.806541 1.493700 6.313774 2.432392 4.689965 2.378903 5.258898 3.566961 4.529598 4.990714 0.000000 2.705479 6.530922 5.266221 2.447134 6.471238 1.471945 6.608559 3.825412 5.756598 3.286371 5.293974 5.099993 1.550551 6.233049 0.000000 4.508333 2.677519 4.435913 3.432327 2.473853 5.733476 1.486213 4.447373 2.869554 5.333013 3.254056 5.184431 4.497296 1.550560 5.793092 0.000000 4.073325 6.523115 2.848890 2.460119 5.861026 3.778350 6.217971 1.470230 3.816715 4.466616 5.811159 2.936770 1.534692 5.148255 2.543437 4.963433 0.000000 4.693790 3.922290 2.835132 3.294639 2.422038 5.905307 3.772579 3.679491 1.489023 4.815328 4.225395 3.011059 4.276191 1.536385 5.511982 2.561514 4.065218 0.000000 3.350798 5.917775 4.311168 2.113793 5.892285 2.772255 5.393499 2.610081 4.575548 4.468807 5.049991 4.831862 1.106654 5.244104 2.189145 4.446370 2.183892 4.747106 0.000000 5.992007 3.400853 4.501101 4.870443 2.102439 7.401678 2.853503 5.356559 2.672775 6.327815 4.478656 5.039440 5.977581 1.104357 7.278754 2.198972 6.001920 2.199828 6.170725 0.000000 3.671733 7.486226 5.822623 3.401640 7.485842 2.061204 7.418793 4.188359 6.489495 4.322787 6.249184 5.769851 2.214560 7.148498 1.102564 6.591146 2.991499 6.423328 2.453429 8.165423 0.000000 2.998914 6.845467 5.306549 2.850635 6.584086 2.133141 7.131460 4.137576 5.929632 2.998628 5.610570 4.804071 2.212668 6.455552 1.108092 6.272421 2.697871 5.561124 3.110344 7.496471 1.815328 0.000000 5.401133 3.636956 4.426179 4.135355 3.399845 6.415892 2.065970 4.469263 2.874716 6.310934 4.295035 5.466613 4.947694 2.212953 6.358854 1.100246 5.268444 3.094733 4.715722 2.433276 7.041441 6.913888 0.000000 3.589761 2.981854 4.153920 2.421241 2.936315 4.665654 2.144674 3.767879 2.958416 4.562106 2.968234 4.832241 3.447909 2.207408 4.718190 1.105373 4.088898 2.657911 3.390869 3.100205 5.499920 5.259962 1.816214 0.000000 4.804932 7.586985 3.530106 3.409513 6.966915 4.100349 7.250421 2.072664 4.770325 5.168783 6.795705 3.572119 2.174765 6.242344 2.687533 6.005805 1.107902 5.134641 2.618682 7.069956 2.741827 2.794359 6.237818 5.109067 0.000000 4.083872 6.440406 2.752075 2.618041 5.561715 4.084039 6.389024 2.134643 3.740385 4.075835 5.753335 2.235710 2.189631 5.001870 2.904633 5.140229 1.111403 3.731388 3.098270 5.852443 3.553949 2.645101 5.578721 4.360950 1.803894 0.000000 3.691613 3.855650 2.946858 2.321923 2.659309 4.869869 3.939987 3.314628 2.150918 3.778173 3.723842 2.856483 3.378394 2.175533 4.490662 2.793328 3.327528 1.104572 3.998126 3.105878 5.451695 4.502566 3.512225 2.459880 4.419573 2.943981 0.000000 5.381397 4.472439 3.197087 4.133990 2.702283 6.652146 4.585869 4.400641 2.134520 5.198841 4.863312 2.966889 5.093502 2.195552 6.208100 3.527067 4.708333 1.102683 5.686730 2.528338 7.149600 6.083079 4.041022 3.724379 5.723825 4.153450 1.812724 0.000000 0.3308689 0.2800513 0.1752851 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= 220 220 220 220 220 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48610 LenC2= 8469 LenP2D= 25867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.69D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2103.30520884936 -2102.60515979834 0.700049051013 -2103.10787442341 -0.502714625065 -2102.71872058629 0.389153837119 -2104.09629951217 -1.377578925880 -2104.08621691096 0.010082601207 -2104.10202640073 -0.015809489773 -2104.10330668263 -0.001280281894 -2104.10343819819 -0.000131515561 -2104.10345386226 -0.000015664067 -2104.10345740241 -0.000003540154 -2104.10331745860 0.000139943815 -2104.10331718403 0.000000274566 -2104.10331760329 -0.000000419263 -2104.10331790631 -0.000000303022 -2104.10331795244 -0.000000046126 -2104.10331795341 -0.000000000968 -2104.10331795356 -0.000000000151 -2104.10331795354 0.000000000018 -2104.10331795354 0.000000000005 -2104.10331795 20 2.100661586130e+03 -9.194981524819e+03 2.881046286879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.10833491e-01 -1.36714660e+00 -7.72837541e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.043043383 -0.109422266 0.101341991 -0.140683987 -0.032517704 0.069087195 -0.026081955 -0.106836858 -0.110475777 -0.039138156 -0.021856219 -0.028044357 -0.032543615 0.044203858 -0.016040796 0.043792161 -0.029216654 0.016828672 -0.006531687 -0.057704670 -0.007550723 0.039792494 -0.041071640 -0.001288332 -0.046121698 -0.039169421 0.013999094 0.033456028 0.170647531 -0.035970824 0.135730444 0.049768116 0.031590937 0.018751673 0.168178431 0.039864985 0.009969672 -0.004246660 -0.020252484 -0.001397005 0.009059781 -0.026651879 0.025172064 -0.010822749 -0.012160330 0.013215459 -0.015173992 -0.027980003 0.018229867 0.002971385 0.006687728 -0.003580786 0.014082165 0.014337080 0.008005811 0.007002911 -0.001196408 0.007929018 -0.001374352 -0.001344918 0.000159020 0.001715432 -0.004462080 -0.000863636 -0.000982233 -0.007133565 0.001102186 0.003265824 -0.002094057 -0.006641942 0.003489282 -0.003107981 0.000259167 -0.000250393 0.005264862 0.002830578 -0.001183353 0.001360625 -0.009436282 -0.001688246 0.001443046 -0.002331511 -0.000867306 0.003948299 0.170647531 0.046554953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2104.26427261834 -2104.26431013954 -0.000037521193 -2104.26424232406 0.000067815479 -2104.26431370307 -0.000071379008 -2104.26431735484 -0.000003651778 -2104.26431763055 -0.000000275704 -2104.26431776706 -0.000000136517 -2104.26431777382 -0.000000006751 -2104.26431777411 -0.000000000292 -2104.26431777427 -0.000000000160 -2104.26431777435 -0.000000000079 -2104.26431777429 0.000000000058 -2104.26431777 12 2.097136175358e+03 -8.890288871996e+03 2.732018477084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.277573 -88.274258 -88.264661 -18.824334 -18.820486 -18.816256 -18.815262 -18.812967 -18.811410 -18.811146 -18.805617 -18.802943 -9.989338 -9.985722 -9.979846 -9.977311 -9.974231 -9.969157 -7.869663 -7.866357 -7.856397 -5.889962 -5.889289 -5.886770 -5.885870 -5.883155 -5.879832 -5.876622 -5.875820 -5.870184 -1.007881 -0.999383 -0.995389 -0.945115 -0.941733 -0.936244 -0.929545 -0.923212 -0.912491 -0.737688 -0.730641 -0.682584 -0.651942 -0.627601 -0.621449 -0.604992 -0.558757 -0.556807 -0.498755 -0.487869 -0.478327 -0.464585 -0.457684 -0.454780 -0.437990 -0.435176 -0.427659 -0.425956 -0.417407 -0.411372 -0.393998 -0.388380 -0.385357 -0.373069 -0.368345 -0.354569 -0.343631 -0.337477 -0.336582 -0.330301 -0.328297 -0.295962 -0.286991 -0.286369 -0.282896 -0.276458 -0.274095 -0.265284 -0.260148 -0.258385 -0.251514 -0.249101 -0.243745 -0.141342 -0.134748 -0.125785 -0.112399 -0.102797 -0.101032 -0.047040 -0.031122 -0.019447 0.013336 0.028292 0.063396 0.075837 0.081942 0.095833 0.098330 0.104350 0.117159 0.121289 0.126863 0.133909 0.149485 0.159728 0.162081 0.166779 0.188805 0.210660 0.214585 0.235731 0.247865 0.263232 0.271825 0.274602 0.285192 0.304017 0.314073 0.321408 0.328701 0.339924 0.345460 0.357733 0.365535 0.369203 0.380740 0.393119 0.407853 0.414072 0.427299 0.441982 0.444880 0.450530 0.460785 0.466890 0.478942 0.490456 0.501578 0.520360 0.546238 0.585893 0.591813 0.609482 0.633401 0.637860 0.642367 0.650625 0.663625 0.677991 0.697443 0.714412 0.743354 0.758691 0.759226 0.767346 0.773239 0.781789 0.814635 0.830280 0.854924 0.860442 0.873289 0.891533 0.894466 0.899551 0.914895 0.926476 0.937334 0.944717 0.968185 0.980782 1.008572 1.026729 1.044712 1.056299 1.088122 1.096724 1.111329 1.124957 1.188488 1.210556 1.241307 1.252424 1.259073 1.316506 1.382568 1.411815 1.530900 1.553887 1.583178 1.645672 1.671466 1.713231 4.983873 4.988197 5.003267 5.012027 5.015504 5.032763 5.035709 5.047886 5.150779 7.165758 7.202687 7.229981 22.404367 22.436216 22.533125 22.552895 22.576941 22.582719 41.334163 41.352482 41.366783 41.404903 41.427756 41.436041 41.482213 41.492426 41.507565 191.369801 191.409710 191.439790 121.097205 121.097048 121.097112 29.118385 29.118572 29.118364 29.118699 29.118633 29.118545 29.118462 29.119041 29.117981 15.958822 15.958989 15.957816 15.958166 15.957212 15.957897 18.404929 18.404942 18.405353 17.468879 17.472819 17.469265 17.472297 17.478881 17.478948 17.469524 17.473247 17.478627 2.449596 2.535694 2.493012 2.642652 2.644480 2.709597 2.744270 2.784373 2.781396 1.979237 1.915321 2.521240 2.477935 2.934583 2.153074 2.276129 1.611923 1.676116 1.533981 1.465691 1.809929 1.707925 1.789403 1.769052 1.818705 2.049782 1.731760 1.707190 1.805264 1.807411 1.684354 1.899148 1.699263 2.155479 1.771027 2.135444 2.067539 2.292213 2.230768 2.126395 2.255617 2.378457 2.304566 2.369664 2.319295 2.397671 2.383030 2.355884 2.441848 2.313139 2.344823 2.379721 2.351360 2.907293 2.934807 3.174647 3.123281 3.332001 3.297082 2.847346 2.951298 2.884803 2.319329 2.291598 1.786509 1.991713 1.819274 1.373341 1.383845 1.335703 1.896429 1.807229 1.506882 1.869222 1.680640 1.563172 1.556983 1.638881 1.653471 1.429724 1.710095 1.903983 1.782038 1.685607 1.660298 1.582163 1.999307 1.764022 1.821371 1.878438 2.063209 1.969701 2.490895 2.167303 1.798758 2.245466 2.072417 2.115226 2.557244 2.462871 2.286752 2.502961 2.379342 2.845254 2.456480 2.675557 2.438415 2.352984 2.367903 2.510586 2.448819 2.561609 2.613466 2.583484 2.517568 2.565315 2.528007 2.597896 2.616021 2.641603 2.640056 2.618451 2.856579 2.723403 2.767518 2.738473 2.808069 2.703626 2.804871 2.736796 2.873883 2.969290 2.943816 3.058473 2.941559 3.082230 3.007635 3.117646 3.063827 3.011608 3.111665 3.123663 3.084356 3.143327 3.041114 2.906048 2.829415 2.899086 2.794445 2.946717 2.995217 3.189258 3.110203 3.275548 3.645513 4.416035 4.719450 4.217510 4.776536 4.727773 4.791685 5.157070 5.196309 5.292073 13.839263 13.806224 13.831571 13.837538 13.855077 13.823624 13.843124 13.848583 13.798937 29.616581 29.636529 29.639519 57.413943 57.413490 57.397008 57.397008 57.376436 57.375109 105.860314 105.858770 105.857531 105.851663 105.847864 105.847615 105.846713 105.844385 105.843629 495.088744 495.120904 495.160252 2.097136175358D+03 PT8255.400S 2018-04-10T16:35:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S S O O O O O O O O O C C C C C C H H H H H H H H H H 1.154440 1.170300 1.149422 -0.533716 -0.466573 -0.447946 -0.443672 -0.478371 -0.500388 -0.557236 -0.596280 -0.593995 -0.041585 -0.073969 -0.336128 -0.340276 -0.355847 -0.307917 0.269319 0.268732 0.243604 0.230162 0.254503 0.270750 0.241488 0.281150 0.273323 0.266707 0.00000 -18.81626 -18.81526 -18.81297 -18.81141 -18.81115 -18.80562 -18.80294 -9.98934 -9.98572 -9.97985 -9.97731 -9.97423 -9.96916 -7.86966 -7.86636 -7.85640 -5.88996 -5.88929 -5.88677 -5.88587 -5.88316 -5.87983 -5.87662 -5.87582 -5.87018 -1.00788 -0.99938 -0.99539 -0.94511 -0.94173 -0.93624 -0.92955 -0.92321 -0.91249 -0.73769 -0.73064 -0.68258 -0.65194 -0.62760 -0.62145 -0.60499 -0.55876 -0.55681 -0.49875 -0.48787 -0.47833 -0.46459 -0.45768 -0.45478 -0.43799 -0.43518 -0.42766 -0.42596 -0.41741 -0.41137 -0.39400 -0.38838 -0.38536 -0.37307 -0.36835 -0.35457 -0.34363 -0.33748 -0.33658 -0.33030 -0.32830 -0.29596 -0.28699 -0.28637 -0.28290 -0.27646 -0.27410 -0.26528 -0.26015 -0.25839 -0.25151 -0.24910 -0.24374 -0.14134 -0.13475 -0.12579 -0.11240 -0.10280 -0.10103 -0.04704 -0.03112 -0.01945 0.01334 0.02829 0.06340 0.07584 0.08194 0.09583 0.09833 0.10435 0.11716 0.12129 0.12686 0.13391 0.14948 0.15973 0.16208 0.16678 0.18880 0.21066 0.21459 0.23573 0.24787 0.26323 0.27182 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74147 1.22668 0.98544 0.99970 1.24017 0.72841 1.79151 1.79644 1.79347 0.21148 0.20938 0.21127 0.60369 0.68742 0.62786 0.44302 0.23807 0.47859 0.74142 1.22676 0.98445 1.00082 1.22662 0.72582 1.79788 1.78986 1.79501 0.20925 0.21162 0.21075 0.70608 0.58413 0.65241 0.30533 0.37663 0.47606 0.74144 1.22672 0.98510 0.99997 1.22694 0.72845 1.79070 1.79198 1.79959 0.21133 0.21056 0.21007 0.59775 0.62246 0.71351 0.37038 0.22522 0.57824 1.13268 0.85908 0.96215 0.97018 1.07625 1.30930 0.92144 0.40126 0.50994 0.32543 1.13272 0.85900 0.97046 0.95812 1.32884 1.05464 0.91629 0.51338 0.42917 0.26002 1.13272 0.85902 0.97119 0.94430 1.03454 1.23063 1.03862 0.39614 0.46937 0.32674 1.13273 0.85899 0.97349 0.94729 1.25291 1.09170 0.95329 0.46790 0.43777 0.28217 1.13271 0.85904 0.96857 0.95393 1.04203 1.08266 1.17855 0.33623 0.43503 0.42072 1.13269 0.85907 0.96430 0.96558 1.06902 1.21026 1.03037 0.41496 0.47710 0.32169 1.13288 0.85885 0.98789 1.01771 1.15302 0.92921 1.17176 0.47148 0.30246 0.47512 1.13284 0.85892 0.98041 1.01951 0.95117 1.12877 1.18436 0.31851 0.47806 0.48533 1.13286 0.85889 0.98386 1.02712 1.15642 0.92771 1.17453 0.47220 0.32925 0.47345 1.17449 0.81407 0.75372 0.51639 0.76304 0.94613 0.83183 0.01502 0.15963 0.00892 1.17450 0.81400 0.75358 0.53851 0.95038 0.85882 0.72378 0.16407 0.02999 0.02496 1.17441 0.81416 0.74746 0.62996 0.91910 0.95723 0.71428 0.13532 0.20581 0.05907 1.17443 0.81409 0.75041 0.64283 0.94357 0.87012 0.77303 0.18820 0.11015 0.11348 1.17438 0.81421 0.74336 0.63598 0.83759 0.93859 0.82203 0.13317 0.15858 0.08336 1.17443 0.81412 0.75153 0.63092 0.95475 0.91069 0.71831 0.17190 0.14684 0.03718 0.51230 0.24408 0.51474 0.23529 0.50917 0.23836 0.50974 0.25020 0.50796 0.21964 0.50574 0.20469 0.51020 0.26178 0.49871 0.22755 0.50341 0.21262 0.51244 0.23017 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 S S S O O O O O O O O O C C C C C C H H H H H H H H H H 0.985933 0.979098 0.969582 -0.467714 -0.422642 -0.403260 -0.398260 -0.409467 -0.445046 -0.500383 -0.537892 -0.536290 0.016769 -0.032582 -0.356806 -0.380320 -0.341257 -0.310670 0.243619 0.249966 0.252478 0.240062 0.272398 0.289570 0.228017 0.273740 0.283970 0.257386 0.00000 5.24535659e-02 -7.56685395e-01 -1.12239962e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1333 -1.9233 -2.8529 3.4432 -112.9689 -137.8551 -129.8201 -2.1364 -7.5602 -3.4576 13.9124 -10.9737 -2.9387 -2.1364 -7.5602 -3.4576 98.3536 -169.7134 -125.9292 25.3118 -38.1415 -56.1702 -6.6405 -59.3793 -44.4360 -2.5892 -3355.3493 -972.5678 -3281.4626 -36.1630 40.4549 -84.5095 294.2431 85.9310 191.0027 -767.7939 -1135.6891 -787.0181 86.4544 72.7764 -25.4908 0 -2104.2643178 6.129E-9 5.655E-5 10.3435587,-8.1586938,-2.1848649,-1.5883542,-5.6208592,-2.5706091 C01 [X(C6H10O9S3)] 0.0524536 -0.7566854 -1.1223996 @ -0.000108040 0.000096552 0.000005712 -0.000003158 -0.000095495 0.000018024 0.000058493 -0.000072776 -0.000056914 -0.000137767 -0.000026005 0.000076600 0.000046306 0.000050099 -0.000000540 0.000064561 -0.000047174 0.000100387 0.000009369 0.000030847 0.000021726 -0.000158412 -0.000066001 -0.000034977 -0.000024491 -0.000074364 -0.000070616 0.000000423 -0.000070538 0.000009032 0.000000096 0.000020543 -0.000049256 0.000056534 0.000110141 0.000038924 0.000163319 0.000011367 -0.000088709 0.000028874 0.000016407 -0.000035110 0.000018217 0.000059234 -0.000107997 -0.000037300 -0.000060544 -0.000019114 0.000074836 0.000101526 0.000029133 -0.000017323 0.000036831 0.000173671 -0.000023663 0.000000932 -0.000005809 -0.000004182 -0.000010550 -0.000011241 -0.000011229 -0.000023590 0.000011227 -0.000017461 -0.000019521 0.000012929 0.000010116 0.000009834 0.000003676 0.000011298 0.000020667 0.000002786 0.000002874 0.000005452 0.000017443 -0.000000009 -0.000008808 0.000005975 -0.000000145 0.000003000 -0.000029657 -0.000002135 0.000001934 -0.000017303 312.25379999999996 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,16.3,17.3,18.3/rA:28S3S3S3OOOOOOO1O1O1CCCCCCHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3;s3;s1;s2;s3;s4;s5;s6s13;s7s14;s8s13;s9s14;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000291904 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C6H10O9S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.25379999999996 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,16.3,17.3,18.3/rA:28S3S3S3OOOOOOO1O1O1CCCCCCHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3;s3;s1;s2;s3;s4;s5;s6s13;s7s14;s8s13;s9s14;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1346.inp" -scrdir="/scratch/" chk=000291904-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291904 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 32 32 32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000091 0.114217 0.032366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.259401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1956.8699803600 224 508 224 83 83 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 28 28 28 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 0 312.25379999999996 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,16.3,17.3,18.3/rA:28S3S3S3OOOOOOO1O1O1CCCCCCHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3;s3;s1;s2;s3;s4;s5;s6s13;s7s14;s8s13;s9s14;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.237097 0.000000 5.862041 6.491397 0.000000 1.940284 4.304097 3.988479 0.000000 4.604345 1.885144 5.231435 4.098195 0.000000 1.887830 5.971437 6.260115 2.644008 6.307242 0.000000 4.838678 1.862677 5.911467 4.316656 2.616767 6.230378 0.000000 4.957059 6.508544 1.896178 3.074939 5.727620 4.890464 5.841810 0.000000 5.508398 4.986694 1.849612 3.768989 3.689009 6.371040 4.304093 2.925275 0.000000 1.598073 4.740856 6.082521 2.766173 4.723828 2.829877 5.723264 5.514710 5.854390 0.000000 2.777519 1.609888 6.466325 3.387363 2.779441 4.545170 2.824620 6.123204 5.311761 3.394638 0.000000 5.670678 6.697253 1.615289 4.058754 5.285283 6.139797 6.561042 2.778955 2.778976 5.465770 6.510860 0.000000 2.818417 5.726627 3.952305 1.482369 5.497410 2.419391 5.501340 2.471431 4.324174 3.626580 4.780971 4.121424 0.000000 4.891586 2.781432 4.102290 3.806541 1.493701 6.313773 2.432392 4.689964 2.378902 5.258898 3.566961 4.529597 4.990714 0.000000 2.705479 6.530922 5.266221 2.447134 6.471239 1.471944 6.608559 3.825411 5.756598 3.286372 5.293974 5.099994 1.550551 6.233049 0.000000 4.508333 2.677518 4.435912 3.432327 2.473852 5.733476 1.486214 4.447372 2.869554 5.333012 3.254056 5.184430 4.497296 1.550559 5.793092 0.000000 4.073325 6.523115 2.848891 2.460119 5.861027 3.778349 6.217971 1.470231 3.816716 4.466616 5.811159 2.936771 1.534692 5.148255 2.543437 4.963433 0.000000 4.693790 3.922290 2.835132 3.294639 2.422038 5.905307 3.772579 3.679490 1.489022 4.815328 4.225395 3.011059 4.276192 1.536385 5.511982 2.561514 4.065218 0.000000 3.350798 5.917776 4.311167 2.113793 5.892285 2.772255 5.393499 2.610081 4.575548 4.468807 5.049991 4.831862 1.106654 5.244103 2.189145 4.446370 2.183891 4.747106 0.000000 5.992007 3.400853 4.501100 4.870443 2.102439 7.401678 2.853503 5.356558 2.672774 6.327815 4.478656 5.039439 5.977581 1.104357 7.278754 2.198972 6.001920 2.199827 6.170724 0.000000 3.671732 7.486227 5.822623 3.401640 7.485842 2.061204 7.418793 4.188359 6.489495 4.322787 6.249183 5.769851 2.214560 7.148498 1.102564 6.591146 2.991498 6.423327 2.453428 8.165423 0.000000 2.998914 6.845468 5.306548 2.850635 6.584086 2.133140 7.131460 4.137575 5.929633 2.998629 5.610570 4.804072 2.212668 6.455552 1.108092 6.272421 2.697871 5.561124 3.110343 7.496470 1.815327 0.000000 5.401133 3.636956 4.426179 4.135355 3.399845 6.415892 2.065971 4.469262 2.874716 6.310934 4.295035 5.466613 4.947695 2.212952 6.358854 1.100247 5.268445 3.094733 4.715722 2.433276 7.041441 6.913888 0.000000 3.589761 2.981855 4.153919 2.421240 2.936315 4.665654 2.144675 3.767878 2.958416 4.562106 2.968234 4.832240 3.447909 2.207408 4.718189 1.105374 4.088898 2.657911 3.390869 3.100205 5.499919 5.259961 1.816214 0.000000 4.804932 7.586986 3.530106 3.409513 6.966916 4.100348 7.250422 2.072665 4.770326 5.168784 6.795706 3.572120 2.174765 6.242344 2.687533 6.005805 1.107902 5.134641 2.618682 7.069956 2.741827 2.794359 6.237819 5.109067 0.000000 4.083872 6.440406 2.752075 2.618041 5.561715 4.084038 6.389024 2.134643 3.740385 4.075835 5.753335 2.235710 2.189631 5.001870 2.904633 5.140229 1.111403 3.731388 3.098270 5.852442 3.553949 2.645102 5.578721 4.360949 1.803895 0.000000 3.691613 3.855650 2.946857 2.321923 2.659309 4.869869 3.939987 3.314628 2.150918 3.778173 3.723842 2.856483 3.378394 2.175533 4.490662 2.793328 3.327528 1.104572 3.998125 3.105877 5.451695 4.502566 3.512225 2.459879 4.419573 2.943981 0.000000 5.381397 4.472439 3.197087 4.133990 2.702283 6.652145 4.585869 4.400641 2.134520 5.198841 4.863312 2.966889 5.093502 2.195552 6.208100 3.527067 4.708333 1.102684 5.686729 2.528337 7.149599 6.083079 4.041022 3.724379 5.723825 4.153450 1.812724 0.000000 C6H10O9S3 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 0 312.25379999999996 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:7.1,8.1,9.1,16.3,17.3,18.3/rA:28S3S3S3OOOOOOO1O1O1CCCCCCHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3;s3;s1;s2;s3;s4;s5;s6s13;s7s14;s8s13;s9s14;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3308689 0.2800513 0.1752851 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48610 LenC2= 8469 LenP2D= 25867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.69D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2103.22971723115 -2103.35309282336 -0.123375592211 -2097.64210320892 5.710989614442 -2103.30875279948 -5.666649590566 -2103.25299674330 0.055756056182 -2104.14407906444 -0.891082321134 -2104.11484167884 0.029237385595 -2104.01482621836 0.100015460478 -2104.24161578984 -0.226789571477 -2104.26333210572 -0.021716315875 -2104.26342884456 -0.000096738843 -2104.26410437583 -0.000675531269 -2104.26425445961 -0.000150083783 -2104.26429703468 -0.000042575066 -2104.26430061417 -0.000003579494 -2104.26433188159 -0.000031267423 -2104.26428581210 0.000046069498 -2104.26433075953 -0.000044947436 -2104.26433339823 -0.000002638698 -2104.26433360645 -0.000000208223 -2104.26433369041 -0.000000083955 -2104.26433371594 -0.000000025535 -2104.26433371877 -0.000000002829 -2104.26433371886 -0.000000000085 -2104.26433371889 -0.000000000035 -2104.26433371896 -0.000000000071 -2104.26433371896 0.000000000003 -2104.26433372 27 2.097136111661e+03 -8.890289187060e+03 2.732018761321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 939524096 MDV= 621819311 LenX= 621819311 LenY= 621768694 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236391. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.35D-14 1.15D-09 XBig12= 5.13D+02 7.40D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.35D-14 1.15D-09 XBig12= 7.01D+02 5.24D+00. 84 vectors produced by pass 2 Test12= 1.35D-14 1.15D-09 XBig12= 3.32D+00 2.79D-01. 84 vectors produced by pass 3 Test12= 1.35D-14 1.15D-09 XBig12= 6.97D-03 1.75D-02. 81 vectors produced by pass 4 Test12= 1.35D-14 1.15D-09 XBig12= 2.96D-06 1.40D-04. 17 vectors produced by pass 5 Test12= 1.35D-14 1.15D-09 XBig12= 2.25D-10 1.20D-06. 3 vectors produced by pass 6 Test12= 1.35D-14 1.15D-09 XBig12= 4.06D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 437 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.776 -1.886 179.623 9.141 0.532 133.133 360.733 -15.260 429.840 35.025 15.782 426.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1997.400S 2018-04-10T16:44:01.000+02:00 -88.27755 -88.27427 -88.26468 -18.82433 -18.82049 -18.81623 -18.81526 -18.81298 -18.81141 -18.81114 -18.80561 -18.80293 -9.98934 -9.98572 -9.97985 -9.97732 -9.97423 -9.96915 -7.86964 -7.86636 -7.85641 -5.88994 -5.88926 -5.88678 -5.88588 -5.88313 -5.87984 -5.87664 -5.87584 -5.87020 -1.00788 -0.99939 -0.99539 -0.94511 -0.94173 -0.93624 -0.92955 -0.92321 -0.91249 -0.73769 -0.73064 -0.68258 -0.65194 -0.62760 -0.62145 -0.60499 -0.55876 -0.55680 -0.49876 -0.48787 -0.47833 -0.46459 -0.45769 -0.45478 -0.43799 -0.43517 -0.42766 -0.42596 -0.41741 -0.41137 -0.39400 -0.38838 -0.38536 -0.37306 -0.36834 -0.35457 -0.34363 -0.33747 -0.33658 -0.33030 -0.32830 -0.29596 -0.28699 -0.28637 -0.28289 -0.27646 -0.27409 -0.26528 -0.26015 -0.25838 -0.25151 -0.24910 -0.24375 -0.14133 -0.13474 -0.12579 -0.11240 -0.10279 -0.10103 -0.04704 -0.03112 -0.01946 0.01334 0.02829 0.06341 0.07584 0.08196 0.09584 0.09833 0.10435 0.11716 0.12129 0.12687 0.13391 0.14949 0.15973 0.16209 0.16678 0.18882 0.21067 0.21459 0.23573 0.24789 0.26324 0.27182 0.27462 0.28520 0.30400 0.31411 0.32140 0.32871 0.33991 0.34546 0.35774 0.36557 0.36919 0.38073 0.39314 0.40781 0.41410 0.42733 0.44197 0.44485 0.45053 0.46081 0.46689 0.47891 0.49042 0.50158 0.52034 0.54621 0.58588 0.59182 0.60949 0.63341 0.63784 0.64237 0.65062 0.66363 0.67799 0.69742 0.71439 0.74334 0.75868 0.75921 0.76736 0.77323 0.78178 0.81464 0.83026 0.85493 0.86044 0.87327 0.89153 0.89447 0.89956 0.91490 0.92647 0.93733 0.94471 0.96818 0.98078 1.00857 1.02673 1.04472 1.05629 1.08813 1.09673 1.11132 1.12495 1.18851 1.21057 1.24132 1.25243 1.25908 1.31650 1.38256 1.41181 1.53090 1.55388 1.58318 1.64567 1.67143 1.71322 4.98387 4.98819 5.00327 5.01204 5.01559 5.03276 5.03572 5.04794 5.15072 7.16577 7.20269 7.22998 22.40436 22.43622 22.53312 22.55290 22.57694 22.58272 41.33416 41.35248 41.36679 41.40491 41.42776 41.43604 41.48223 41.49243 41.50757 191.36983 191.40969 191.43978 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 S S S O O O O O O O O O C C C C C C H H H H H H H H H H 0.985594 0.979162 0.969422 -0.467625 -0.422685 -0.403188 -0.398266 -0.409412 -0.445010 -0.500275 -0.537893 -0.536258 0.017031 -0.032547 -0.356938 -0.380380 -0.341371 -0.310559 0.243544 0.250018 0.252482 0.240108 0.272398 0.289541 0.228046 0.273781 0.283942 0.257338 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 S S S O O O O O O O O O C C C C C C 0.985594 0.979162 0.969422 -0.467625 -0.422685 -0.403188 -0.398266 -0.409412 -0.445010 -0.500275 -0.537893 -0.536258 0.260575 0.217471 0.135652 0.181559 0.160456 0.230721 0.00000 -6.91643657e-01 -6.30562776e-01 -9.79378082e-01 1.85775904e+02 -1.88625293e+00 1.79623184e+02 9.14129278e+00 5.32402363e-01 1.33132945e+02 -8.0585 -2.2012 -0.0010 0.0014 0.0030 3.3157 27.7690 31.0424 40.7070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7354 30.9202 40.6982 54.7237 59.5457 70.7689 88.8251 96.4438 104.8672 145.0770 160.1617 163.7535 173.4680 200.0518 227.3443 247.2297 260.0528 294.8253 313.1744 332.0606 338.6443 368.2697 396.3803 426.9870 433.3644 448.6626 475.8378 486.8400 507.6291 513.9336 516.6347 526.1537 568.9629 582.1932 598.9600 797.7345 812.0388 891.3328 898.4862 901.8596 908.8795 913.8886 923.4770 925.1679 948.9319 954.0062 983.8229 1020.0099 1055.1814 1087.7417 1088.3435 1103.6311 1164.2154 1178.0753 1209.8301 1242.0926 1255.2479 1272.1430 1305.7973 1319.6560 1333.3521 1349.8385 1356.7741 1360.2843 1442.3694 1448.0175 1449.9526 1466.4790 2953.5368 2993.3821 3016.8456 3017.9015 3018.7228 3029.6156 3042.0822 3092.2084 3099.6267 3122.4504 10.5101 7.5041 11.3889 9.1109 10.6295 7.6596 11.8535 4.9108 9.5717 6.8261 3.7982 3.8469 8.5295 5.8981 5.2189 9.9191 8.4209 9.6346 9.0771 9.8991 7.4531 5.1093 5.1852 4.4658 4.4540 3.8017 6.9317 7.6192 11.5320 9.6959 11.8386 10.9528 7.8518 3.7109 6.0868 3.7665 3.4391 4.7292 4.8180 3.9905 4.2316 2.2510 10.2208 8.0021 18.0591 7.7408 2.2408 4.3787 2.4687 2.6560 1.9408 2.9212 1.1532 1.1715 1.2203 1.1092 1.2083 1.1485 1.2187 1.2090 1.1900 1.2360 1.2975 1.3173 1.0784 1.0760 1.0780 1.0754 1.0583 1.0631 1.0662 1.0788 1.0632 1.0986 1.0850 1.1032 1.1098 1.1052 0.0048 0.0042 0.0111 0.0161 0.0222 0.0226 0.0551 0.0269 0.0620 0.0846 0.0574 0.0608 0.1512 0.1391 0.1589 0.3572 0.3355 0.4934 0.5245 0.6431 0.5036 0.4083 0.4800 0.4797 0.4928 0.4509 0.9247 1.0640 1.7508 1.5089 1.8617 1.7865 1.4976 0.7411 1.2866 1.4122 1.3361 2.2137 2.2916 1.9123 2.0595 1.1077 5.1356 4.0355 9.5811 4.1509 1.2779 2.6842 1.6195 1.8516 1.3544 2.0963 0.9209 0.9579 1.0523 1.0083 1.1217 1.0951 1.2243 1.2405 1.2465 1.3268 1.4072 1.4361 1.3219 1.3293 1.3353 1.3626 5.4395 5.6122 5.7174 5.7891 5.7086 5.9413 5.9161 6.2149 6.2821 6.3486 0.2212 0.3674 0.9614 0.4339 0.0993 1.9338 5.0193 1.7036 5.2673 0.9120 4.1209 5.9341 4.5624 3.2447 2.9264 6.8420 11.4120 11.0676 21.5932 43.2220 25.3321 23.4764 8.1339 43.8195 25.0043 16.2829 11.8691 12.1069 22.2909 36.9493 105.3468 50.7542 33.7308 44.9808 28.3824 27.8243 22.1519 4.7815 48.2179 38.0536 45.5731 25.7942 117.5241 62.7440 75.3196 31.6715 18.9603 13.8257 6.6010 8.4534 4.5041 1.8400 3.5566 3.9378 5.0662 5.5381 2.1760 4.3572 2.8651 8.9501 6.4284 10.5966 9.7276 1.0494 0.5081 23.1937 5.7933 7.2413 15.1866 26.6286 14.2731 16.8387 9.6230 26.1907 26.1517 7.9165 7.4796 0.9963 16 16 16 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.04 -0.02 -0.09 0.04 -0.04 0.14 0.00 0.05 0.04 -0.07 -0.01 -0.03 0.13 -0.26 -0.04 -0.01 -0.02 -0.15 0.15 0.08 0.03 -0.28 0.05 0.13 0.01 0.17 -0.21 -0.07 0.08 -0.09 -0.08 -0.11 0.24 0.20 -0.02 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