Gaussian 09 GINC-KIMIK2031 CBGUSER 000221285 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:12,13,10,9,11,5,7,8,4,3,6,1,2/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:27OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s4;s6;s7;s5;s8s9;s10;s2;s3;s5;s5;s7;s8;s9;s10;s11;s1;s13;s13;s13;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16713.inp" -scrdir="/scratch/" chk=000221285.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 000221285 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 3 22 6 13 4 5 14 6 7 10 15 16 8 9 17 11 18 11 19 12 20 21 26 27 23 24 25 1.432 0.9864 1.3844 1.4478 1.5137 1.5419 1.1165 1.416 1.3958 1.4964 1.1101 1.1131 1.3982 1.4018 1.0914 1.3997 1.0845 1.395 1.0875 1.3315 1.093 1.09 1.0798 1.0799 1.094 1.094 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 1 1 1 4 4 5 3 3 6 3 3 3 10 10 15 2 2 4 4 4 9 6 6 11 7 7 11 5 5 12 8 8 9 10 10 26 2 2 2 23 23 24 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 22 13 4 5 14 5 14 14 6 7 7 10 15 16 15 16 16 4 8 8 9 17 17 11 18 18 11 19 19 12 20 20 9 21 21 26 27 27 23 24 25 24 25 25 110.9144 118.1457 110.922 109.0059 101.6406 112.1001 111.6685 111.0085 121.9625 120.34 117.6973 112.0627 108.2242 109.7736 111.8843 109.4476 105.2123 113.4663 124.4513 122.0806 121.061 119.6051 119.3337 118.586 121.5791 119.8348 120.0351 119.7442 120.2203 123.7115 114.6028 121.679 120.5393 119.3972 120.0634 123.1893 123.9334 112.8773 110.1628 110.3694 101.8517 111.9798 110.9424 111.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 13 13 6 6 6 1 1 5 5 14 14 1 1 1 4 4 4 14 14 14 3 3 7 7 3 3 6 6 3 3 15 15 16 16 2 2 4 4 4 4 17 17 6 6 18 18 7 7 19 19 5 5 20 20 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 6 6 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 4 5 14 4 8 23 24 25 6 7 6 7 6 7 10 15 16 10 15 16 10 15 16 2 8 2 8 9 17 9 17 12 20 12 20 12 20 11 18 11 18 11 19 11 19 9 21 9 21 8 21 8 21 26 27 26 27 55.7732 -68.1229 174.6127 174.954 -5.5317 64.0884 -60.0812 -178.1293 -54.642 125.2221 67.4674 -112.6685 -167.2444 12.6197 -166.9136 -43.074 71.2519 69.8907 -166.2698 -51.9438 -55.7594 68.0802 -177.5938 -0.5916 179.8811 179.5409 0.0135 179.9097 -0.2257 -0.2206 179.6441 132.8791 -48.0499 11.113 -169.8159 -105.1001 73.971 -179.3393 0.5595 0.1349 -179.9663 0.2781 -179.9731 -179.5869 0.1618 -0.0794 179.9637 -179.98 0.063 -0.1227 179.8339 -179.8703 0.0864 178.9422 -1.0409 -0.0653 179.9516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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= 5671 NPrTT= 28756 LenC2= 5385 LenP2D= 18483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.18D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00271 0.00892 0.01047 0.01313 0.01471 0.01703 0.01864 0.01998 0.02095 0.02103 0.02106 0.02113 0.02126 0.02134 0.02966 0.02996 0.03422 0.04038 0.04990 0.05504 0.05639 0.08095 0.09355 0.09999 0.10608 0.12391 0.13423 0.15966 0.15997 0.16000 0.16000 0.16000 0.16017 0.16026 0.16056 0.16430 0.16963 0.18129 0.20934 0.21660 0.22012 0.22098 0.22618 0.24248 0.24862 0.27283 0.28415 0.30592 0.32045 0.32403 0.32574 0.32821 0.33921 0.34334 0.34362 0.34484 0.34645 0.34824 0.35120 0.35282 0.35921 0.35999 0.36122 0.38187 0.40790 0.41956 0.43650 0.45254 0.46043 0.46839 0.47610 0.49825 0.53257 0.59429 RFO step: Lambda=-7.16185842D-07. 1 2 3 0.00193213 0.00000246 0.00000000 0.00000125 0.00000026 0.00000026 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 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 2.78307 1.88227 2.67977 2.77007 2.88657 2.95371 2.08567 2.69440 2.66857 2.85999 2.08911 2.09494 2.66903 2.67437 2.07210 2.67362 2.06720 2.66488 2.06891 2.56558 2.08060 2.07026 2.07128 2.07358 2.09045 2.09105 2.07864 1.85618 2.06285 1.95601 1.92164 1.81723 1.97008 1.89868 1.89273 2.11939 2.11055 2.05323 1.98304 1.86579 1.88183 1.92717 1.92318 1.87893 2.01193 2.15084 2.12039 2.12471 2.06750 2.09098 2.08419 2.11321 2.08579 2.08525 2.09720 2.10072 2.17883 2.02840 2.07594 2.09857 2.08420 2.10041 2.12339 2.12135 2.03844 1.93704 1.93991 1.83682 1.91756 1.91465 1.91635 0.94356 -1.26463 2.99273 3.12719 -0.00572 1.07377 -1.06586 -3.13940 -0.88090 2.26735 1.30081 -1.83412 -2.88072 0.26753 -2.98233 -0.85194 1.16406 1.10058 -3.05221 -1.03622 -1.00447 1.12592 -3.14127 0.02065 -3.12947 -3.12739 0.00568 3.12590 -0.01667 -0.00928 3.13133 2.02915 -1.10712 -0.06684 3.08007 -2.14023 1.00668 3.13377 -0.00532 0.00139 -3.13770 0.00577 -3.14057 -3.13484 0.00201 -0.00512 -3.14138 3.13401 -0.00225 0.00165 3.13786 -3.13519 0.00103 -3.13901 0.00596 -0.00287 -3.14108 -0.00021 0.00004 -0.00023 0.00000 0.00013 0.00010 -0.00002 0.00005 -0.00008 0.00006 0.00000 -0.00002 0.00004 0.00004 0.00003 -0.00003 0.00008 0.00009 0.00001 -0.00003 0.00004 0.00001 0.00006 0.00011 0.00006 0.00005 -0.00001 -0.00007 -0.00016 -0.00002 0.00007 0.00002 -0.00007 0.00003 -0.00003 -0.00016 0.00011 0.00006 -0.00013 0.00002 0.00007 0.00003 0.00001 0.00001 0.00010 -0.00003 -0.00006 0.00000 -0.00002 0.00002 0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00005 0.00000 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00068 -0.00029 -0.00062 0.00003 0.00045 0.00027 -0.00022 0.00009 0.00003 0.00026 0.00009 0.00007 0.00027 0.00029 0.00007 0.00008 0.00017 0.00014 0.00009 -0.00012 0.00012 0.00008 0.00032 0.00040 0.00018 0.00017 0.00002 -0.00035 -0.00010 0.00005 0.00051 0.00030 -0.00034 0.00001 -0.00050 -0.00044 0.00032 0.00012 -0.00078 -0.00001 0.00058 0.00019 0.00008 -0.00003 0.00001 0.00028 -0.00029 0.00008 -0.00002 -0.00006 0.00029 -0.00022 -0.00007 -0.00008 0.00002 0.00006 0.00016 -0.00039 0.00022 -0.00012 0.00000 0.00012 0.00060 0.00029 -0.00089 -0.00009 -0.00002 -0.00013 0.00011 -0.00003 0.00015 0.00123 0.00125 0.00144 -0.00038 -0.00058 0.00089 0.00082 0.00073 -0.00008 0.00023 0.00037 0.00068 -0.00048 -0.00017 -0.00015 -0.00041 -0.00016 -0.00035 -0.00062 -0.00037 0.00020 -0.00006 0.00019 0.00007 0.00028 -0.00023 -0.00003 -0.00020 -0.00030 0.00011 0.00000 -0.00087 -0.00046 -0.00046 -0.00006 -0.00059 -0.00019 0.00013 0.00002 -0.00008 -0.00019 -0.00007 -0.00006 0.00003 0.00004 0.00012 -0.00015 0.00023 -0.00005 -0.00005 0.00023 -0.00006 0.00022 0.00027 0.00045 -0.00015 0.00004 -0.00020 0.00030 -0.00015 0.00007 0.00017 0.00033 0.00016 0.00011 -0.00025 0.00005 -0.00006 -0.00016 -0.00009 -0.00016 0.00002 -0.00013 0.00009 0.00008 -0.00004 0.00000 -0.00001 -0.00006 -0.00008 0.00001 0.00003 -0.00003 -0.00004 0.00035 -0.00027 -0.00014 0.00022 0.00055 -0.00033 -0.00003 -0.00022 -0.00042 0.00020 0.00022 -0.00028 -0.00017 0.00017 -0.00030 0.00002 0.00061 0.00046 -0.00027 -0.00019 -0.00008 -0.00005 0.00013 0.00000 -0.00007 0.00007 -0.00005 -0.00011 0.00016 0.00000 0.00023 -0.00024 0.00009 -0.00020 0.00011 -0.00014 -0.00009 0.00023 -0.00004 -0.00010 0.00016 -0.00021 0.00013 0.00009 0.00010 0.00047 0.00032 -0.00063 -0.00085 0.00058 0.00095 0.00080 0.00009 -0.00043 0.00002 -0.00051 -0.00049 -0.00101 -0.00056 -0.00124 -0.00054 -0.00031 -0.00098 -0.00028 0.00009 -0.00059 0.00011 -0.00048 -0.00027 0.00002 0.00024 0.00032 0.00018 -0.00018 -0.00032 -0.00235 -0.00222 -0.00173 -0.00159 -0.00230 -0.00217 0.00016 0.00003 -0.00007 -0.00021 -0.00003 -0.00005 0.00011 0.00009 -0.00015 0.00009 -0.00002 0.00023 0.00020 -0.00005 0.00022 -0.00003 0.00029 0.00020 0.00016 0.00007 -0.00088 0.00001 -0.00077 0.00010 0.00061 0.00061 -0.00006 0.00020 -0.00023 0.00031 0.00002 -0.00009 0.00018 0.00013 0.00010 -0.00006 0.00026 0.00022 0.00005 -0.00012 0.00011 0.00003 0.00025 0.00041 0.00021 0.00014 -0.00002 0.00000 -0.00036 -0.00008 0.00072 0.00085 -0.00067 -0.00002 -0.00072 -0.00087 0.00053 0.00034 -0.00106 -0.00018 0.00075 -0.00012 0.00011 0.00058 0.00047 0.00002 -0.00048 0.00000 -0.00007 0.00007 0.00030 -0.00030 0.00000 -0.00012 -0.00010 0.00022 0.00017 -0.00015 -0.00001 -0.00003 -0.00020 0.00023 0.00046 0.00020 -0.00066 -0.00014 -0.00012 0.00003 -0.00010 0.00011 0.00023 0.00133 0.00172 0.00177 -0.00101 -0.00143 0.00146 0.00177 0.00154 0.00001 -0.00020 0.00038 0.00018 -0.00097 -0.00118 -0.00071 -0.00165 -0.00070 -0.00066 -0.00160 -0.00065 0.00029 -0.00065 0.00030 -0.00041 0.00000 -0.00021 0.00021 0.00012 -0.00012 -0.00008 -0.00032 -0.00322 -0.00268 -0.00219 -0.00165 -0.00289 -0.00236 0.00030 0.00005 -0.00015 -0.00040 -0.00010 -0.00011 0.00014 0.00014 -0.00003 -0.00006 0.00021 0.00019 0.00015 0.00018 0.00016 0.00019 0.00056 0.00066 0.00001 0.00011 2.78220 1.88228 2.67900 2.77018 2.88718 2.95432 2.08561 2.69461 2.66834 2.86030 2.08913 2.09485 2.66922 2.67450 2.07220 2.67356 2.06746 2.66510 2.06896 2.56546 2.08071 2.07029 2.07152 2.07399 2.09066 2.09119 2.07862 1.85618 2.06248 1.95593 1.92236 1.81809 1.96941 1.89866 1.89201 2.11852 2.11107 2.05357 1.98198 1.86561 1.88259 1.92705 1.92329 1.87951 2.01239 2.15085 2.11991 2.12471 2.06743 2.09105 2.08449 2.11291 2.08579 2.08513 2.09711 2.10094 2.17899 2.02825 2.07593 2.09853 2.08400 2.10064 2.12385 2.12155 2.03778 1.93690 1.93979 1.83685 1.91746 1.91476 1.91658 0.94489 -1.26291 2.99449 3.12618 -0.00715 1.07523 -1.06409 -3.13786 -0.88089 2.26715 1.30119 -1.83395 -2.88169 0.26635 -2.98304 -0.85359 1.16336 1.09992 -3.05381 -1.03686 -1.00418 1.12527 -3.14097 0.02024 -3.12946 -3.12760 0.00588 3.12601 -0.01680 -0.00936 3.13101 2.02593 -1.10980 -0.06903 3.07842 -2.14313 1.00432 3.13406 -0.00528 0.00123 -3.13811 0.00567 -3.14068 -3.13469 0.00215 -0.00515 -3.14144 3.13422 -0.00207 0.00180 3.13804 -3.13502 0.00122 -3.13845 0.00662 -0.00286 -3.14097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000051 0.008242 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.693104e-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 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 3 22 6 13 4 5 14 6 7 10 15 16 8 9 17 11 18 11 19 12 20 21 26 27 23 24 25 1.4727 0.9961 1.4181 1.4659 1.5275 1.563 1.1037 1.4258 1.4121 1.5134 1.1055 1.1086 1.4124 1.4152 1.0965 1.4148 1.0939 1.4102 1.0948 1.3576 1.101 1.0955 1.0961 1.0973 1.1062 1.1065 1.1 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 3 6 1 1 1 4 4 5 3 3 6 3 3 3 10 10 15 2 2 4 4 4 9 6 6 11 7 7 11 5 5 12 8 8 9 10 10 26 2 2 2 23 23 24 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 22 13 4 5 14 5 14 14 6 7 7 10 15 16 15 16 16 4 8 8 9 17 17 11 18 18 11 19 19 12 20 20 9 21 21 26 27 27 23 24 25 24 25 25 106.3513 118.1923 112.0712 110.1018 104.1199 112.8771 108.7864 108.4456 121.4322 120.9254 117.6413 113.6197 106.9019 107.8211 110.4185 110.1904 107.655 115.275 123.2338 121.4892 121.7368 118.4589 119.8043 119.4153 121.0777 119.5068 119.4763 120.161 120.3622 124.8376 116.2189 118.9429 120.2389 119.4156 120.3447 121.6611 121.5445 116.7941 110.9839 111.1486 105.2422 109.8681 109.7016 109.7988 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 22 22 22 13 13 6 6 6 1 1 5 5 14 14 1 1 1 4 4 4 14 14 14 3 3 7 7 3 3 6 6 3 3 15 15 16 16 2 2 4 4 4 4 17 17 6 6 18 18 7 7 19 19 5 5 20 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 6 6 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 4 5 14 4 8 23 24 25 6 7 6 7 6 7 10 15 16 10 15 16 10 15 16 2 8 2 8 9 17 9 17 12 20 12 20 12 20 11 18 11 18 11 19 11 19 9 21 9 21 8 21 8 21 26 27 26 54.0622 -72.458 171.4707 179.1746 -0.3275 61.5225 -61.0694 -179.8743 -50.4719 129.9096 74.531 -105.0875 -165.0532 15.3284 -170.8749 -48.8124 66.6955 63.0589 -174.8787 -59.3708 -57.5518 64.5106 -179.9815 1.183 -179.3053 -179.1865 0.3252 179.1007 -0.9553 -0.5318 179.4122 116.2617 -63.4334 -3.8298 176.4751 -122.6264 57.6785 179.5516 -0.305 0.0795 -179.7771 0.3304 -179.9416 -179.6129 0.1151 -0.2935 -179.9881 179.5654 -0.1292 0.0945 179.7862 -179.6329 0.0588 -179.8519 0.3417 -0.1645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 164.11649999999997 AuxInfo=1/0/N:12,13,10,9,11,5,7,8,4,3,6,1,2/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:27OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s4;s6;s7;s5;s8s9;s10;s2;s3;s5;s5;s7;s8;s9;s10;s11;s1;s13;s13;s13;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.762557 0.000000 1.432021 2.768692 0.000000 2.426922 2.341625 1.513664 0.000000 2.422086 3.026481 1.541950 2.534759 0.000000 3.011851 1.384449 2.562353 1.416044 3.202150 0.000000 3.542901 3.622533 2.524619 1.395758 3.556973 2.406374 0.000000 4.333827 2.462044 3.854390 2.462344 4.491101 1.398174 2.807846 0.000000 4.716370 4.158110 3.821102 2.435572 4.745510 2.777687 1.401761 2.426836 0.000000 3.744453 4.098458 2.519927 3.114520 1.496355 3.927995 3.654810 4.971156 4.747907 0.000000 5.029554 3.707977 4.333782 2.820153 5.120420 2.405626 2.422458 1.399749 1.394955 5.306215 0.000000 4.742176 5.310443 3.653053 4.422337 2.494734 5.248189 4.869306 6.283050 5.960691 1.331528 6.582720 0.000000 4.016072 1.447754 4.209512 3.680191 4.343342 2.429743 4.832045 2.863398 5.071030 5.371617 4.260881 6.526443 0.000000 1.985590 3.856906 1.116537 2.187669 2.204247 3.479953 2.647690 4.643090 4.044529 2.766669 4.853153 3.682473 5.293591 0.000000 2.531332 3.699940 2.163491 3.463617 1.110142 4.116709 4.499264 5.466326 5.757232 2.170216 6.155399 2.658350 4.924549 2.572769 0.000000 2.776009 2.361185 2.185802 2.728180 1.113051 2.865657 3.925456 4.104503 4.902160 2.141730 4.970817 3.118500 3.491480 3.121193 1.766282 0.000000 3.805795 4.494829 2.723102 2.155108 3.756271 3.402387 1.091424 3.899169 2.157576 3.648971 3.406346 4.688681 5.794384 2.384608 4.572673 4.385924 0.000000 5.047472 2.757928 4.733458 3.449473 5.231106 2.172384 3.892339 1.084529 3.406131 5.777233 2.155454 7.061082 2.573190 5.607718 6.157498 4.657871 4.983616 0.000000 5.619527 5.245059 4.682745 3.414978 5.612964 3.865152 2.158727 3.412260 1.087472 5.432500 2.157674 6.544852 6.138701 4.711154 6.607810 5.866503 2.475982 4.303231 0.000000 4.124874 4.085987 2.744976 2.790079 2.189861 3.587753 3.016926 4.392471 3.924573 1.092985 4.521788 2.120414 5.327092 2.994931 3.107732 2.627677 3.078459 5.242793 4.536924 0.000000 6.088054 4.607088 5.423777 3.910162 6.175502 3.394228 3.411120 2.155293 2.158117 6.288907 1.090014 7.535286 4.922320 5.921164 7.222582 5.971480 4.305489 2.474366 2.488363 5.440479 0.000000 0.986437 2.061860 2.008049 2.605116 2.683395 2.687578 3.893217 3.990812 4.886397 4.105791 4.920885 5.158219 3.149734 2.844159 2.853485 2.624221 4.383717 4.529448 5.880569 4.449397 5.935165 0.000000 4.840326 2.093978 4.767637 4.074691 4.706088 2.754864 5.090452 2.843547 5.145432 5.492625 4.194168 6.613371 1.094016 5.857019 5.396658 3.761543 6.097070 2.337855 6.171665 5.324587 4.718793 4.050871 0.000000 4.330901 2.096516 4.683086 4.009458 5.112042 2.729744 5.024525 2.861938 5.105211 6.175877 4.190146 7.389984 1.093991 5.691058 5.692100 4.388696 6.015575 2.422103 6.128891 6.061007 4.735129 3.474957 1.813725 0.000000 4.095161 1.988539 4.505206 4.324583 4.436890 3.267788 5.601381 3.918448 6.013057 5.599403 5.306129 6.630161 1.097907 5.594404 4.790237 3.524404 6.478909 3.669081 7.095086 5.756530 6.008835 3.146815 1.805798 1.807439 0.000000 5.723118 6.163386 4.536807 5.123577 3.492121 5.963184 5.344141 6.855535 6.312644 2.124409 6.998952 1.079819 7.350582 4.470786 3.736024 4.056761 5.078229 7.642217 6.760814 2.496761 7.875707 6.158347 7.329374 8.215949 7.524129 0.000000 4.876065 5.708259 4.039795 5.062287 2.786827 5.858107 5.661394 7.007627 6.837321 2.131787 7.428538 1.079898 6.886777 4.045724 2.498864 3.397425 5.464262 7.746506 7.469152 3.102660 8.418357 5.291160 7.060929 7.774450 6.824411 1.799680 0.000000 1.0012537 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80757 -18.73348 -9.96829 -9.96128 -9.94489 -9.90966 -9.90860 -9.90835 -9.90383 -9.90001 -9.89207 -9.88198 -9.87634 -0.99596 -0.92038 -0.78797 -0.72352 -0.70090 -0.69019 -0.65082 -0.63205 -0.57223 -0.55331 -0.53469 -0.49730 -0.48814 -0.45214 -0.44054 -0.43603 -0.42086 -0.40870 -0.40216 -0.38613 -0.38053 -0.37065 -0.35390 -0.34696 -0.32887 -0.31787 -0.31437 -0.29790 -0.28966 -0.28770 -0.25517 -0.22946 -0.22227 -0.20045 -0.19752 -0.03984 -0.03019 -0.00987 0.03077 0.07611 0.08935 0.09477 0.11081 0.12160 0.12751 0.12965 0.13707 0.14017 0.14731 0.15125 0.16032 0.16671 0.17972 0.18124 0.18852 0.19373 0.20581 0.22724 0.23222 0.23866 0.24450 0.25501 0.26705 0.27949 0.28864 0.29791 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0.41693 0.67931 -0.11643 0.23229 -0.96722 0.07037 0.00188 0.36690 0.11444 0.16880 -0.50423 0.05522 0.50654 0.07979 -0.29652 -0.93395 -1.53810 2.38802 -0.29409 -0.46350 0.29438 0.93722 1.52932 -1.42736 -0.08474 0.04335 0.12606 -0.03317 -0.03708 0.00296 0.02164 0.01401 -0.00973 -0.03634 -0.00683 -0.02694 0.08190 0.01630 0.00037 -0.00593 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13226 0.85953 0.93888 0.90646 1.30247 1.03342 1.13223 0.50379 0.23213 0.40049 1.13225 0.85944 0.93526 0.90494 1.18060 0.97047 1.30864 0.39628 0.14242 0.48864 1.17442 0.81398 0.74089 0.60720 0.88753 0.87628 0.79726 0.09448 0.19069 0.07784 1.17431 0.81389 0.75584 0.36716 0.90499 0.91648 0.79842 -0.11587 -0.18241 0.18284 1.17426 0.81415 0.72765 0.66203 0.91325 0.89795 0.87627 0.20563 0.16896 0.10256 1.17440 0.81377 0.77292 0.32212 0.92047 0.80069 0.83450 -0.01780 -0.04049 0.19267 1.17437 0.81401 0.75381 0.54240 0.92034 0.93595 0.77063 0.12811 0.15215 0.24199 1.17427 0.81406 0.74688 0.51784 0.90358 0.94356 0.81320 0.08411 0.10106 0.27028 1.17435 0.81415 0.75244 0.51293 0.91156 0.93680 0.78375 0.02069 0.11439 0.22979 1.17446 0.81415 0.76369 0.41910 0.94672 0.81129 0.83337 0.02376 0.12684 0.09203 1.17438 0.81410 0.75409 0.53121 0.93300 0.91562 0.77163 0.14217 -0.02811 0.22947 1.17440 0.81426 0.75346 0.58181 0.93610 0.83897 0.86503 0.14170 0.27014 0.24923 1.17433 0.81426 0.75109 0.68413 0.92796 0.74670 0.97592 0.18241 0.09590 0.18557 0.51351 0.24157 0.50895 0.25990 0.50601 0.25447 0.51803 0.23481 0.51936 0.23568 0.51940 0.24836 0.51872 0.23982 0.51857 0.25204 0.48073 0.16080 0.51646 0.25388 0.51585 0.25332 0.51431 0.24292 0.52115 0.26324 0.52076 0.25478 2.6586 -2.2399 1.6095 3.8309 -74.6748 -63.4257 -86.8981 -2.7738 -1.3973 1.3342 0.3247 11.5738 -11.8986 -2.7738 -1.3973 1.3342 29.3863 -23.4404 1.4251 19.8256 -2.9298 10.0574 12.0929 0.0831 -9.6693 -0.8527 -1749.0727 -912.6060 -592.5914 94.0364 129.7130 87.6773 -86.3246 107.1927 -78.1942 -464.2539 -437.4902 -248.5079 -20.6061 48.7208 6.0072 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 0 164.11649999999997 AuxInfo=1/0/N:12,13,10,9,11,5,7,8,4,3,6,1,2/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:27OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s4;s6;s7;s5;s8s9;s10;s2;s3;s5;s5;s7;s8;s9;s10;s11;s1;s13;s13;s13;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.755158 0.000000 1.472738 2.828065 0.000000 2.488545 2.402176 1.527506 0.000000 2.488845 3.237864 1.563037 2.575405 0.000000 3.034262 1.418071 2.576388 1.425817 3.302462 0.000000 3.650867 3.692442 2.558231 1.412144 3.554451 2.428031 0.000000 4.383079 2.490211 3.879569 2.476205 4.581947 1.412392 2.819100 0.000000 4.837112 4.234909 3.869437 2.469710 4.769090 2.818710 1.415216 2.449472 0.000000 3.844646 4.289292 2.574719 3.125798 1.513439 3.988947 3.590079 5.000115 4.684738 0.000000 5.126949 3.764218 4.379502 2.852067 5.183519 2.441190 2.440396 1.414817 1.410194 5.287162 0.000000 4.805234 5.598712 3.633663 4.370783 2.545825 5.332185 4.656730 6.328898 5.765660 1.357647 6.509616 0.000000 4.063465 1.465859 4.292279 3.749348 4.563646 2.474622 4.901576 2.886789 5.137807 5.551766 4.301184 6.856633 0.000000 2.044541 3.887471 1.103690 2.153429 2.180110 3.453507 2.631149 4.621121 4.040628 2.793670 4.847749 3.545312 5.350231 0.000000 2.611495 3.960178 2.161016 3.493813 1.105511 4.238131 4.466287 5.581057 5.758979 2.163348 6.221097 2.676791 5.234322 2.500218 0.000000 2.769926 2.613263 2.175474 2.794955 1.108595 3.012734 3.967232 4.257606 4.985075 2.162782 5.097637 3.272930 3.749834 3.080491 1.787324 0.000000 3.911795 4.561361 2.741708 2.161531 3.698666 3.420496 1.096507 3.915588 2.178938 3.534831 3.434085 4.343458 5.865922 2.363864 4.458963 4.371549 0.000000 5.082557 2.765515 4.762828 3.470259 5.348189 2.187831 3.912969 1.093917 3.435997 5.836402 2.173228 7.180662 2.564493 5.592831 6.314870 4.840074 5.009447 0.000000 5.757573 5.329389 4.739026 3.456293 5.621053 3.913510 2.181378 3.443431 1.094821 5.343253 2.179005 6.273722 6.210617 4.719204 6.581143 5.936775 2.510301 4.341373 0.000000 4.322674 4.205437 2.942406 2.922179 2.230487 3.648561 3.144270 4.402275 3.988907 1.101008 4.540660 2.121835 5.371924 3.247787 3.127725 2.575941 3.243416 5.235421 4.603770 0.000000 6.189944 4.657206 5.475024 3.947587 6.242137 3.431729 3.437612 2.173573 2.179409 6.267008 1.095533 7.460674 4.948160 5.923134 7.293884 6.105473 4.345129 2.491664 2.517052 5.440166 0.000000 0.996052 1.967822 1.996755 2.597061 2.732768 2.638392 3.930495 3.973492 4.937168 4.151716 4.948716 5.242041 3.147918 2.858775 2.987928 2.599757 4.424850 4.501400 5.949109 4.511240 5.967128 0.000000 4.866741 2.129282 4.819344 4.120156 4.873978 2.794387 5.133053 2.872148 5.190853 5.619171 4.224550 6.917619 1.106217 5.883711 5.648652 3.975488 6.138685 2.357994 6.220379 5.277548 4.739095 4.012883 0.000000 4.465968 2.131567 4.818610 4.112803 5.368658 2.793847 5.119406 2.872239 5.179096 6.368608 4.218871 7.697710 1.106535 5.794664 6.043963 4.676718 6.120689 2.364690 6.205777 6.141597 4.734248 3.588727 1.811118 0.000000 4.196185 2.050967 4.665252 4.452545 4.761969 3.349893 5.726172 3.958993 6.118798 5.894874 5.368456 7.119526 1.099966 5.738093 5.235366 3.867300 6.612175 3.658703 7.205473 5.884530 6.045121 3.210263 1.803902 1.805239 0.000000 5.802113 6.416345 4.535105 5.052627 3.543633 6.007517 5.096035 6.842831 6.049810 2.146333 6.854199 1.096072 7.630696 4.378965 3.769801 4.190672 4.711474 7.700177 6.407124 2.465978 7.718651 6.232078 7.578376 8.463883 7.967383 0.000000 4.848978 6.036685 3.920910 4.955172 2.813077 5.944999 5.369561 7.071396 6.590807 2.146160 7.346024 1.097293 7.311632 3.737689 2.485748 3.595283 4.991478 7.913023 7.128620 3.111068 8.343120 5.361730 7.483938 8.164344 7.438717 1.868089 0.000000 0.9723513 0.6104894 0.4656805 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= 156 156 156 156 156 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 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= 5671 NPrTT= 28756 LenC2= 5371 LenP2D= 18399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.72D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.965158443884 -577.038867140571 -0.073708696687 -577.181533004335 -0.142665863764 -577.194497016648 -0.012964012312 -577.205627106893 -0.011130090246 -577.206696333081 -0.001069226188 -577.206713787174 -0.000017454093 -577.206721167872 -0.000007380699 -577.206624050067 0.000097117805 -577.206624115117 -0.000000065050 -577.206624232424 -0.000000117307 -577.206624292803 -0.000000060379 -577.206624299706 -0.000000006903 -577.206624299805 -0.000000000099 -577.206624299829 -0.000000000025 -577.206624299823 0.000000000006 -577.206624300 16 5.749325530702e+02 -2.927940375909e+03 9.847462591744e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04596596e+00 -8.81234783e-01 6.33235053e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006757207 -0.010869746 -0.031297616 -0.007756696 -0.007897520 -0.004442475 -0.002694279 -0.000479504 0.001537563 -0.001829016 0.010693785 0.000597551 -0.006182483 -0.006112264 0.002415044 -0.005882175 0.008000417 -0.000680734 -0.001000814 0.006959573 -0.000335113 0.000925768 -0.004244115 0.000164725 0.004336846 0.010205651 0.000626268 0.012447998 -0.008080533 -0.008402356 0.011137265 0.001363937 0.002985295 -0.016105952 0.010676651 0.014075657 -0.011915783 -0.003550933 -0.001516977 0.004854879 -0.003309062 0.009794155 0.001344789 0.004192475 0.000850990 0.002194537 0.003295118 -0.003082724 -0.002694834 0.001982894 -0.001078414 0.003133490 -0.005470990 0.000942876 0.002753495 0.004480460 0.000514927 0.002544786 0.003752313 0.004606028 0.003761377 0.000246558 0.000941024 0.002577352 -0.002450206 0.005765537 0.004711492 -0.003926659 0.005730272 0.006987457 -0.003272059 -0.003537865 0.004203035 -0.007314750 0.000953715 0.003359173 0.008846590 0.009308131 -0.008454500 -0.007718082 -0.007435483 0.031297616 0.006917861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.216453720874 -577.216478993855 -0.000025272981 -577.216477754805 0.000001239050 -577.216479418555 -0.000001663750 -577.216479440940 -0.000000022385 -577.216479445893 -0.000000004953 -577.216479446295 -0.000000000402 -577.216479446307 -0.000000000012 -577.216479446321 -0.000000000014 -577.216479446 9 5.742762167319e+02 -2.906347739098e+03 9.743447379270e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810170 -18.736088 -9.972985 -9.964493 -9.947737 -9.915557 -9.914460 -9.913735 -9.909611 -9.906388 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0.845537 0.852793 0.874065 0.896603 0.919897 0.933840 0.945297 0.966856 0.986467 1.020121 1.036913 1.047112 1.050812 1.063296 1.087112 1.102089 1.133347 1.164979 1.171506 1.205853 1.216040 1.238577 1.258971 1.328190 1.368679 1.414602 1.478301 1.757064 1.783652 22.286805 22.419666 22.502189 22.530670 22.577765 22.610988 22.661553 22.671365 22.683298 22.706440 22.780065 41.539238 41.556784 29.116771 29.118066 15.955718 15.958356 15.959764 15.953775 15.954393 15.955909 15.954825 15.955867 15.957359 15.956444 15.957091 2.526265 2.504700 1.559015 1.535549 1.627624 1.647460 1.640207 1.617266 1.549958 1.451227 1.597893 1.278101 1.374301 1.443022 1.451400 1.172955 1.245375 1.296037 1.178823 1.275142 1.354423 1.299590 1.216485 1.285606 1.529138 1.420504 1.550725 1.481992 1.320144 1.572627 2.034719 1.239261 1.373659 1.688580 2.043998 1.454723 1.545305 1.373315 1.887935 1.309925 1.730409 1.415378 1.616047 1.144002 1.098275 1.238442 1.104250 1.289991 1.116668 1.404230 1.198184 1.796604 1.619060 1.587971 1.405964 1.481899 1.721334 1.469473 1.173405 0.904387 1.168825 1.259349 1.497717 1.335204 1.900474 1.418323 1.728933 1.425366 1.603765 1.215548 1.297394 1.581743 1.468057 1.666815 1.748489 1.822842 1.844861 2.144134 1.592660 2.033959 1.983344 1.762968 1.654978 1.921153 2.147898 2.153572 1.925198 1.850083 1.919097 1.940851 2.076146 2.123125 2.830676 2.156621 2.890047 2.218180 2.182632 1.837439 2.055550 2.972021 2.400935 2.793239 2.668223 2.805951 2.940085 2.659710 2.927733 2.933177 2.872721 2.919293 2.728189 2.991693 2.820702 2.649826 2.775291 2.771404 2.729358 2.876546 2.709951 2.824668 2.740514 2.805071 2.863980 2.740383 2.706124 2.845802 2.790012 3.022044 3.150467 2.971428 4.894534 5.357785 57.409729 57.397504 57.390273 57.409565 57.405891 57.408247 57.384607 57.397229 57.395308 57.395644 57.384118 105.845439 105.843853 5.742762167319D+02 PT1143.500S 2017-11-30T12:32:36.000+01:00 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 O O 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81017 -18.73609 -9.97298 -9.96449 -9.94774 -9.91556 -9.91446 -9.91374 -9.90961 -9.90639 -9.89933 -9.88941 -9.88612 -0.98105 -0.90749 -0.78276 -0.71972 -0.69580 -0.68623 -0.64901 -0.63087 -0.57167 -0.55134 -0.53171 -0.49374 -0.48330 -0.44796 -0.43549 -0.42718 -0.41723 -0.40939 -0.40494 -0.38104 -0.37892 -0.36644 -0.35427 -0.34318 -0.32826 -0.31799 -0.31521 -0.30021 -0.29456 -0.28517 -0.25850 -0.22999 -0.22396 -0.20277 -0.19853 -0.04412 -0.03505 -0.01783 0.02274 0.07513 0.08429 0.09168 0.10834 0.12177 0.12241 0.12904 0.13249 0.14028 0.14314 0.14772 0.15381 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-0.12978 -0.14365 0.44023 1.02050 0.60787 -1.00320 -1.37134 -1.48841 -0.06258 -1.17288 -0.43317 0.31363 -0.51639 1.04588 -0.08137 -0.01440 -0.11961 -0.16833 -0.05744 -0.19259 -0.24760 0.18228 0.74013 -0.34820 -0.48231 0.66867 0.22707 0.00054 0.40083 0.04992 0.31006 0.54967 -0.36698 -0.26899 -0.42306 -0.14477 -0.02270 -2.01966 1.90477 0.88157 -0.03911 0.49888 0.79342 -1.59833 -1.60608 -0.25089 -0.12731 -0.15386 -0.01799 -0.03764 0.00149 0.01593 0.02053 -0.02413 -0.03980 -0.00571 -0.03116 0.08017 0.01118 0.00257 -0.00788 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13235 0.85945 0.94440 0.92133 1.28923 1.03033 1.11763 0.49488 0.24474 0.41014 1.13229 0.85943 0.93583 0.91526 1.17371 0.95845 1.30473 0.40296 0.16322 0.48983 1.17446 0.81398 0.73875 0.62079 0.87666 0.87314 0.79004 0.09647 0.20210 0.07665 1.17435 0.81392 0.75474 0.39475 0.89744 0.90751 0.79458 -0.11890 -0.18126 0.19461 1.17429 0.81417 0.72817 0.66218 0.91158 0.89654 0.86524 0.20043 0.17535 0.08375 1.17446 0.81380 0.77035 0.36334 0.91925 0.77986 0.82747 -0.02456 -0.04750 0.19765 1.17440 0.81403 0.75367 0.55273 0.91452 0.92681 0.76823 0.12214 0.14009 0.24160 1.17431 0.81409 0.74706 0.52970 0.89573 0.93617 0.80698 0.08383 0.09583 0.27181 1.17439 0.81417 0.75253 0.52360 0.90244 0.93203 0.77887 0.01901 0.11444 0.23535 1.17450 0.81418 0.76264 0.44453 0.93138 0.80423 0.82980 0.03738 0.10692 0.10609 1.17441 0.81412 0.75395 0.54280 0.92771 0.90702 0.76792 0.13977 -0.02388 0.23434 1.17446 0.81430 0.75441 0.59087 0.91811 0.82986 0.85859 0.15332 0.25043 0.25738 1.17435 0.81430 0.74822 0.68938 0.90489 0.76062 0.96724 0.17707 0.10803 0.18863 0.51892 0.24051 0.51054 0.26136 0.50901 0.26705 0.51506 0.24304 0.51559 0.24541 0.51560 0.25457 0.51506 0.25742 0.51579 0.25702 0.47579 0.16224 0.51152 0.26035 0.51115 0.26035 0.51271 0.24236 0.51341 0.27238 0.51292 0.26722 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.444475 -0.335710 -0.263032 0.368256 -0.511693 0.225880 -0.408227 -0.355520 -0.246833 -0.011656 -0.238182 -0.601720 -0.532736 0.240574 0.228103 0.223938 0.241897 0.239003 0.229827 0.227525 0.227189 0.361961 0.228134 0.228498 0.244925 0.214216 0.219856 0.00000 1.13609681e+00 -7.43069297e-01 7.39007152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8877 -1.8887 1.8784 3.9286 -74.3952 -63.0647 -87.4463 -4.7875 -1.3618 1.3139 0.5736 11.9040 -12.4776 -4.7875 -1.3618 1.3139 35.3934 -25.4282 4.1365 22.5922 2.7942 7.0252 16.0827 3.6178 -8.0179 1.0579 -1764.5723 -960.0154 -593.3449 97.4935 145.4211 106.4697 -112.7016 104.7474 -119.7151 -466.3485 -456.7333 -261.4600 -29.8578 41.8448 14.3610 0 -577.2164794 6.755E-9 9.92E-5 0.4264301,8.8503439,-9.2767741,-3.5594072,-1.0124363,0.9768485 C01 [X(C11H14O2)] 1.1360968 -0.7430693 0.7390072 @ 0.000055669 0.000158142 0.000098447 0.000034782 0.000175440 0.000069001 -0.000153632 -0.000173784 -0.000378104 0.000196299 0.000306273 0.000098129 -0.000026344 -0.000226715 0.000067522 -0.000201290 -0.000376573 -0.000116733 -0.000023515 -0.000099772 0.000007693 0.000012268 0.000154034 0.000003900 -0.000002025 0.000057744 -0.000005289 -0.000040759 0.000057109 -0.000018438 0.000035413 -0.000074681 0.000001502 0.000166017 -0.000029337 0.000000310 -0.000012974 -0.000014522 -0.000044345 -0.000016041 -0.000002245 0.000066914 -0.000007135 0.000059638 -0.000006026 0.000001786 0.000028457 0.000035212 -0.000029344 0.000014292 -0.000022046 0.000027475 -0.000076020 0.000010397 -0.000011188 0.000021009 -0.000014236 0.000031038 0.000014369 0.000027713 0.000009953 -0.000025210 -0.000003105 0.000005429 -0.000033398 0.000057561 0.000028084 0.000007980 0.000060526 0.000050002 0.000020283 -0.000010679 -0.000009590 0.000017660 0.000002670 -0.000018090 0.000046944 0.000043409 -0.000102288 -0.000007116 -0.000031907 164.11649999999997 AuxInfo=1/0/N:12,13,10,9,11,5,7,8,4,3,6,1,2/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:27OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s4;s6;s7;s5;s8s9;s10;s2;s3;s5;s5;s7;s8;s9;s10;s11;s1;s13;s13;s13;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000221285 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:12,13,10,9,11,5,7,8,4,3,6,1,2/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:27OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s4;s6;s7;s5;s8s9;s10;s2;s3;s5;s5;s7;s8;s9;s10;s11;s1;s13;s13;s13;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20011.inp" -scrdir="/scratch/" chk=000221285-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 000221285 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000437 0.000102 0.019801 0.006269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.155702e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.5103089419 158 368 158 48 48 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 0 164.11649999999997 AuxInfo=1/0/N:12,13,10,9,11,5,7,8,4,3,6,1,2/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:27OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s4;s6;s7;s5;s8s9;s10;s2;s3;s5;s5;s7;s8;s9;s10;s11;s1;s13;s13;s13;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.755158 0.000000 1.472738 2.828064 0.000000 2.488546 2.402175 1.527506 0.000000 2.488845 3.237864 1.563038 2.575405 0.000000 3.034262 1.418071 2.576388 1.425817 3.302462 0.000000 3.650867 3.692442 2.558231 1.412144 3.554451 2.428030 0.000000 4.383079 2.490212 3.879568 2.476204 4.581947 1.412392 2.819099 0.000000 4.837113 4.234908 3.869438 2.469710 4.769091 2.818709 1.415217 2.449471 0.000000 3.844645 4.289292 2.574719 3.125798 1.513439 3.988947 3.590079 5.000115 4.684737 0.000000 5.126950 3.764218 4.379502 2.852067 5.183519 2.441190 2.440397 1.414817 1.410193 5.287161 0.000000 4.805234 5.598712 3.633663 4.370783 2.545825 5.332185 4.656731 6.328898 5.765660 1.357647 6.509616 0.000000 4.063465 1.465859 4.292278 3.749348 4.563645 2.474622 4.901576 2.886789 5.137807 5.551765 4.301184 6.856633 0.000000 2.044541 3.887470 1.103689 2.153430 2.180110 3.453507 2.631149 4.621121 4.040629 2.793669 4.847749 3.545312 5.350231 0.000000 2.611495 3.960178 2.161017 3.493813 1.105511 4.238131 4.466287 5.581057 5.758979 2.163348 6.221097 2.676791 5.234322 2.500218 0.000000 2.769926 2.613263 2.175475 2.794956 1.108595 3.012734 3.967233 4.257606 4.985076 2.162783 5.097637 3.272930 3.749833 3.080491 1.787324 0.000000 3.911795 4.561360 2.741708 2.161530 3.698666 3.420495 1.096507 3.915587 2.178939 3.534830 3.434085 4.343458 5.865921 2.363864 4.458963 4.371549 0.000000 5.082557 2.765515 4.762828 3.470259 5.348189 2.187831 3.912969 1.093917 3.435997 5.836402 2.173229 7.180662 2.564493 5.592831 6.314869 4.840074 5.009447 0.000000 5.757573 5.329388 4.739026 3.456292 5.621053 3.913510 2.181378 3.443430 1.094821 5.343253 2.179004 6.273722 6.210617 4.719204 6.581143 5.936775 2.510301 4.341373 0.000000 4.322675 4.205437 2.942406 2.922180 2.230487 3.648561 3.144271 4.402275 3.988908 1.101008 4.540660 2.121835 5.371924 3.247787 3.127725 2.575941 3.243416 5.235421 4.603770 0.000000 6.189944 4.657206 5.475024 3.947587 6.242137 3.431729 3.437612 2.173573 2.179409 6.267008 1.095533 7.460674 4.948160 5.923134 7.293885 6.105474 4.345129 2.491665 2.517052 5.440167 0.000000 0.996052 1.967822 1.996755 2.597061 2.732768 2.638393 3.930495 3.973492 4.937168 4.151716 4.948716 5.242041 3.147918 2.858774 2.987928 2.599757 4.424850 4.501400 5.949109 4.511240 5.967128 0.000000 4.866741 2.129283 4.819344 4.120157 4.873979 2.794388 5.133054 2.872149 5.190854 5.619171 4.224550 6.917619 1.106218 5.883712 5.648653 3.975489 6.138685 2.357994 6.220380 5.277549 4.739095 4.012884 0.000000 4.465967 2.131567 4.818610 4.112803 5.368658 2.793847 5.119405 2.872239 5.179095 6.368608 4.218871 7.697710 1.106536 5.794663 6.043963 4.676718 6.120688 2.364690 6.205777 6.141597 4.734247 3.588727 1.811118 0.000000 4.196185 2.050967 4.665252 4.452546 4.761969 3.349893 5.726173 3.958993 6.118798 5.894874 5.368456 7.119526 1.099966 5.738093 5.235366 3.867300 6.612174 3.658702 7.205472 5.884530 6.045121 3.210264 1.803902 1.805239 0.000000 5.802114 6.416345 4.535106 5.052628 3.543633 6.007518 5.096036 6.842832 6.049811 2.146333 6.854199 1.096072 7.630696 4.378965 3.769800 4.190672 4.711474 7.700178 6.407124 2.465978 7.718652 6.232078 7.578377 8.463883 7.967383 0.000000 4.848978 6.036684 3.920910 4.955172 2.813076 5.944998 5.369561 7.071395 6.590807 2.146160 7.346023 1.097293 7.311631 3.737688 2.485747 3.595282 4.991477 7.913022 7.128619 3.111068 8.343120 5.361729 7.483938 8.164343 7.438716 1.868089 0.000000 C11H14O2 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 0 164.11649999999997 AuxInfo=1/0/N:12,13,10,9,11,5,7,8,4,3,6,1,2/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:27OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s4;s6;s7;s5;s8s9;s10;s2;s3;s5;s5;s7;s8;s9;s10;s11;s1;s13;s13;s13;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9723513 0.6104894 0.4656805 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= 5671 NPrTT= 28756 LenC2= 5371 LenP2D= 18399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.72D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.993638818273 -577.057267722086 -0.063628903813 -577.188304360512 -0.131036638426 -577.202557372249 -0.014253011737 -577.215068918151 -0.012511545902 -577.216297314129 -0.001228395978 -577.216320025090 -0.000022710962 -577.216329601383 -0.000009576293 -577.216468022230 -0.000138420846 -577.216468117397 -0.000000095168 -577.216468258596 -0.000000141199 -577.216468333244 -0.000000074648 -577.216468342964 -0.000000009720 -577.216468343100 -0.000000000136 -577.216468343125 -0.000000000026 -577.216468343140 -0.000000000015 -577.216468343 16 5.742762905844e+02 -2.906347683425e+03 9.743446155551e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 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= 6.29D-15 1.19D-09 XBig12= 2.41D+02 8.94D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 6.63D+01 1.54D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.65D-01 5.24D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 6.50D-05 7.17D-04. 46 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 9.69D-09 9.13D-06. 3 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 6.69D-13 7.66D-08. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 4.01D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.854 1.283 137.958 12.169 1.752 82.429 257.969 2.215 259.161 40.142 4.418 137.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1217S 2017-11-30T12:40:19.000+01:00 -18.81018 -18.73609 -9.97299 -9.96449 -9.94774 -9.91556 -9.91446 -9.91373 -9.90961 -9.90639 -9.89933 -9.88940 -9.88612 -0.98106 -0.90749 -0.78276 -0.71972 -0.69580 -0.68624 -0.64901 -0.63087 -0.57167 -0.55134 -0.53171 -0.49373 -0.48330 -0.44796 -0.43549 -0.42718 -0.41724 -0.40939 -0.40495 -0.38104 -0.37893 -0.36644 -0.35427 -0.34319 -0.32826 -0.31799 -0.31521 -0.30021 -0.29456 -0.28517 -0.25850 -0.23000 -0.22397 -0.20277 -0.19853 -0.04412 -0.03505 -0.01782 0.02273 0.07512 0.08429 0.09168 0.10834 0.12177 0.12241 0.12904 0.13248 0.14028 0.14313 0.14772 0.15381 0.15808 0.16874 0.17439 0.17997 0.19232 0.19714 0.21484 0.23095 0.23219 0.23969 0.24988 0.26195 0.27826 0.28281 0.29095 0.29854 0.30050 0.30830 0.31956 0.32689 0.34208 0.34914 0.35945 0.36442 0.36939 0.37605 0.38336 0.39112 0.40152 0.41069 0.41546 0.42737 0.43745 0.45050 0.45826 0.49772 0.50618 0.52891 0.53249 0.55897 0.57392 0.60142 0.60275 0.61745 0.62801 0.63178 0.65776 0.67284 0.70628 0.72976 0.78297 0.81447 0.84554 0.85280 0.87406 0.89659 0.91989 0.93384 0.94529 0.96686 0.98648 1.02010 1.03691 1.04711 1.05081 1.06329 1.08711 1.10209 1.13334 1.16498 1.17150 1.20585 1.21604 1.23857 1.25898 1.32818 1.36868 1.41459 1.47830 1.75706 1.78364 22.28680 22.41967 22.50219 22.53067 22.57776 22.61099 22.66156 22.67136 22.68329 22.70644 22.78006 41.53923 41.55678 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.444464 -0.335684 -0.262986 0.368154 -0.511694 0.225923 -0.408185 -0.355625 -0.246790 -0.011605 -0.238189 -0.601714 -0.532690 0.240599 0.228082 0.223945 0.241881 0.239011 0.229818 0.227473 0.227191 0.361970 0.228104 0.228477 0.244923 0.214207 0.219867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.082494 -0.335684 -0.022387 0.368154 -0.059667 0.225923 -0.166304 -0.116615 -0.016973 0.215868 -0.010998 -0.167640 0.168815 0.00000 -1.14397973e+00 -2.00152513e-02 -1.03938789e+00 1.49854051e+02 1.28345696e+00 1.37957734e+02 1.21688307e+01 1.75232616e+00 8.24285528e+01 -9.4862 -0.0005 -0.0003 0.0002 3.1172 11.9493 43.9318 54.6359 82.8110 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 43.9101 54.6335 82.8000 98.1247 126.1972 167.4913 193.7132 219.1393 257.4097 274.0027 318.0402 339.2220 401.6017 435.7816 481.6070 490.3666 529.6860 548.4674 565.1549 611.4006 640.4375 709.9366 744.8581 755.3650 792.4286 852.2757 914.2444 934.7032 940.2123 948.4200 965.0529 976.3656 988.5156 1007.1199 1017.1526 1046.0306 1094.3724 1113.1959 1120.2299 1152.1304 1172.3199 1189.6663 1200.0743 1212.8797 1233.9998 1272.6007 1288.9677 1315.4896 1318.8386 1385.6081 1408.4397 1424.2392 1432.2913 1444.9028 1462.4274 1466.7167 1470.6951 1485.3320 1594.9313 1606.9351 1654.5927 2969.5329 2982.8445 3043.3185 3060.2185 3061.7115 3080.9672 3094.5574 3126.6478 3127.1978 3137.4527 3156.5829 3170.1307 3193.5412 3471.0477 3.8794 3.7283 2.6082 3.3489 3.0808 3.1508 2.9066 1.6730 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