Gaussian 09 GINC-KIMIK2099 CBGUSER 000136232 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.22629999999998 0 1 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:17SSCC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s4;s5;s1s8;s2s9;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25248.inp" -scrdir="/scratch/" chk=000136232.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 8 8 9 9 10 11 6 10 7 11 4 5 12 13 6 8 7 9 7 10 14 11 15 16 17 1.6633 1.7342 1.6632 1.7342 1.5165 1.5165 1.0932 1.0932 1.3826 1.4099 1.3827 1.4099 1.4154 1.3878 1.0817 1.3877 1.0817 1.081 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 4 5 5 12 3 3 6 3 3 7 1 1 4 2 2 5 4 4 10 5 5 11 1 1 8 2 2 9 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 11 5 12 13 12 13 13 6 8 8 7 9 9 4 7 7 5 6 6 10 14 14 11 15 15 8 16 16 9 17 17 90.2577 90.2602 99.0498 111.4671 111.4759 111.47 111.4729 111.3479 111.6601 136.5854 111.7545 111.6614 136.5895 111.7491 114.682 136.499 108.819 114.6832 136.5072 108.8096 110.4981 125.8231 123.6788 110.5038 125.819 123.6772 112.8076 119.586 127.6063 112.8036 119.5858 127.6105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 11 11 7 7 5 5 12 12 13 13 4 4 12 12 13 13 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 1 1 4 4 4 4 14 14 5 5 15 15 1 1 1 1 2 2 2 2 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 5 5 6 6 6 6 8 8 8 8 9 9 9 9 6 6 10 10 7 7 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 4 7 8 16 5 6 9 17 6 8 6 8 6 8 7 9 7 9 7 9 1 7 1 7 10 14 10 14 2 6 2 6 11 15 11 15 2 5 2 5 1 16 1 16 2 17 2 17 0.0045 179.9458 0.009 -179.9939 0.013 -179.9962 0.0098 179.9985 -0.017 179.9538 117.4276 -62.6015 -117.4683 62.5025 0.0245 -179.9735 -117.4178 62.5842 117.4781 -62.5199 179.9618 0.0045 -0.0166 -179.9739 -179.9481 0.0213 0.0227 179.9922 179.9693 -0.024 -0.0321 179.9745 -179.9639 0.0088 0.0381 -179.9891 0.0771 -179.9317 -179.9792 0.012 -0.0196 179.9836 -179.9899 0.0133 -0.029 179.9834 179.9976 0.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3499 LenP2D= 12044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.69D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00929 0.01249 0.01402 0.01848 0.01848 0.01959 0.01981 0.02001 0.02027 0.02087 0.02116 0.02123 0.04954 0.06926 0.08381 0.09298 0.13498 0.16000 0.16000 0.16033 0.21871 0.22582 0.23239 0.24773 0.24878 0.25000 0.27876 0.30019 0.30100 0.31336 0.33325 0.34446 0.34475 0.35788 0.35820 0.35885 0.35936 0.38740 0.41419 0.41523 0.43341 0.44196 0.46722 0.46966 0.49157 RFO step: Lambda=-5.68927660D-06. 1 2 3 0.00119093 0.00000102 0.00000000 0.00000086 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.37451 3.42469 3.37449 3.42470 2.88217 2.88217 2.09312 2.09310 2.65745 2.70763 2.65745 2.70763 2.72558 2.62976 2.06522 2.62976 2.06522 2.05709 2.05709 1.55767 1.55767 1.78525 1.95432 1.95428 1.95429 1.95432 1.86353 1.91080 2.39575 1.97663 1.91081 2.39575 1.97663 1.96074 2.41349 1.90896 1.96074 2.41349 1.90896 1.96889 2.17874 2.13555 1.96889 2.17874 2.13555 1.96084 2.06939 2.25295 1.96084 2.06938 2.25296 -0.00009 3.14139 0.00015 3.14153 -0.00005 3.14139 0.00016 -3.14158 -0.00002 3.14145 2.09532 -1.04640 -2.09538 1.04609 0.00004 3.14152 -2.09532 1.04616 2.09537 -1.04633 3.14151 -0.00001 0.00001 -3.14151 -3.14135 0.00020 0.00011 -3.14152 3.14144 -0.00004 -0.00007 -3.14155 -3.14128 0.00014 0.00020 -3.14157 0.00029 -3.14145 -3.14141 0.00003 -0.00018 -3.14153 3.14146 0.00010 -0.00023 3.14153 3.14153 0.00010 -0.00002 -0.00006 -0.00001 -0.00006 0.00001 0.00001 -0.00010 -0.00010 -0.00036 -0.00035 -0.00036 -0.00035 -0.00055 -0.00011 -0.00006 -0.00011 -0.00006 -0.00014 -0.00015 -0.00032 -0.00032 -0.00044 0.00009 0.00009 0.00009 0.00009 0.00007 0.00022 -0.00033 0.00012 0.00022 -0.00033 0.00012 0.00017 -0.00017 0.00000 0.00016 -0.00017 0.00000 -0.00024 -0.00004 0.00028 -0.00024 -0.00004 0.00028 0.00028 -0.00050 0.00022 0.00028 -0.00050 0.00022 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00011 0.00011 0.00011 0.00000 0.00000 0.00011 0.00011 -0.00011 -0.00011 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00038 0.00023 0.00038 0.00023 -0.00011 -0.00011 0.00000 0.00000 -0.00017 0.00001 -0.00017 0.00001 -0.00018 -0.00016 -0.00003 -0.00016 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00003 0.00003 0.00003 0.00003 -0.00017 -0.00009 -0.00003 0.00012 -0.00009 -0.00003 0.00012 -0.00014 0.00008 0.00005 -0.00014 0.00008 0.00005 0.00009 -0.00005 -0.00004 0.00009 -0.00005 -0.00004 -0.00008 -0.00015 0.00022 -0.00008 -0.00015 0.00022 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00010 0.00010 -0.00009 -0.00008 0.00000 0.00001 -0.00009 -0.00009 0.00009 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00025 0.00004 0.00027 0.00004 0.00032 0.00032 -0.00028 -0.00026 -0.00076 -0.00058 -0.00076 -0.00057 -0.00126 -0.00013 -0.00015 -0.00013 -0.00015 -0.00037 -0.00037 -0.00106 -0.00106 -0.00167 -0.00010 -0.00007 -0.00009 -0.00008 0.00185 0.00098 -0.00137 0.00039 0.00098 -0.00137 0.00039 0.00053 -0.00038 -0.00015 0.00053 -0.00038 -0.00015 -0.00098 -0.00051 0.00149 -0.00098 -0.00051 0.00149 0.00112 -0.00287 0.00175 0.00112 -0.00287 0.00175 0.00022 0.00016 -0.00035 -0.00005 0.00017 0.00016 -0.00040 -0.00015 0.00003 0.00006 -0.00110 -0.00108 0.00115 0.00117 -0.00008 -0.00008 0.00107 0.00107 -0.00118 -0.00119 -0.00003 0.00002 -0.00004 0.00000 -0.00025 -0.00008 -0.00023 -0.00005 0.00008 0.00009 0.00008 0.00009 -0.00039 -0.00001 -0.00040 -0.00001 0.00001 -0.00001 -0.00006 -0.00007 0.00040 0.00006 0.00022 -0.00011 0.00052 0.00024 0.00015 -0.00013 0.00063 0.00027 0.00065 0.00026 0.00021 0.00022 -0.00027 -0.00025 -0.00093 -0.00057 -0.00093 -0.00057 -0.00144 -0.00029 -0.00018 -0.00030 -0.00018 -0.00037 -0.00037 -0.00107 -0.00107 -0.00159 -0.00007 -0.00004 -0.00006 -0.00006 0.00167 0.00089 -0.00140 0.00051 0.00089 -0.00140 0.00051 0.00040 -0.00030 -0.00010 0.00039 -0.00030 -0.00010 -0.00088 -0.00056 0.00144 -0.00088 -0.00056 0.00144 0.00104 -0.00302 0.00198 0.00105 -0.00302 0.00197 0.00022 0.00016 -0.00034 -0.00005 0.00017 0.00016 -0.00039 -0.00014 0.00003 0.00006 -0.00101 -0.00098 0.00106 0.00109 -0.00007 -0.00007 0.00098 0.00098 -0.00109 -0.00109 -0.00002 0.00001 -0.00004 -0.00001 -0.00025 -0.00008 -0.00022 -0.00005 0.00008 0.00008 0.00008 0.00008 -0.00038 -0.00001 -0.00038 -0.00001 0.00000 -0.00001 -0.00005 -0.00006 0.00039 0.00005 0.00022 -0.00011 0.00051 0.00023 0.00015 -0.00013 3.37515 3.42496 3.37513 3.42497 2.88238 2.88238 2.09285 2.09285 2.65652 2.70706 2.65652 2.70706 2.72414 2.62946 2.06504 2.62947 2.06504 2.05672 2.05672 1.55661 1.55661 1.78366 1.95425 1.95424 1.95423 1.95427 1.86520 1.91170 2.39434 1.97715 1.91170 2.39434 1.97714 1.96113 2.41319 1.90886 1.96114 2.41319 1.90886 1.96801 2.17818 2.13699 1.96801 2.17819 2.13699 1.96189 2.06637 2.25493 1.96188 2.06637 2.25493 0.00013 3.14156 -0.00019 3.14148 0.00012 3.14155 -0.00023 3.14146 0.00002 3.14151 2.09431 -1.04738 -2.09432 1.04718 -0.00004 3.14144 -2.09435 1.04713 2.09428 -1.04742 3.14148 0.00001 -0.00003 -3.14151 3.14158 0.00012 -0.00012 -3.14158 3.14152 0.00004 0.00001 -3.14147 3.14152 0.00013 -0.00019 -3.14158 0.00029 -3.14146 -3.14146 -0.00003 0.00021 -3.14147 -3.14151 -0.00001 0.00028 -3.14143 -3.14151 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000551 0.000172 0.004111 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.934816e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 3 3 4 4 5 5 6 8 8 9 9 10 11 6 10 7 11 4 5 12 13 6 8 7 9 7 10 14 11 15 16 17 1.7857 1.8123 1.7857 1.8123 1.5252 1.5252 1.1076 1.1076 1.4063 1.4328 1.4063 1.4328 1.4423 1.3916 1.0929 1.3916 1.0929 1.0886 1.0886 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 7 4 4 4 5 5 12 3 3 6 3 3 7 1 1 4 2 2 5 4 4 10 5 5 11 1 1 8 2 2 9 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 11 5 12 13 12 13 13 6 8 8 7 9 9 4 7 7 5 6 6 10 14 14 11 15 15 8 16 16 9 17 17 89.2481 89.2482 102.2875 111.9742 111.9723 111.9725 111.9743 106.7722 109.4809 137.2663 113.2528 109.4812 137.2662 113.2527 112.3419 138.2828 109.3753 112.3424 138.2826 109.3751 112.8091 124.8328 122.3581 112.809 124.8329 122.3581 112.3481 118.5672 129.0846 112.3477 118.567 129.0853 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002 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 10 10 6 6 11 11 7 7 5 5 12 12 13 13 4 4 12 12 13 13 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 1 1 4 4 4 4 14 14 5 5 15 1 1 1 1 2 2 2 2 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 5 5 6 6 6 6 8 8 8 8 9 9 9 6 6 10 10 7 7 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 4 7 8 16 5 6 9 17 6 8 6 8 6 8 7 9 7 9 7 9 1 7 1 7 10 14 10 14 2 6 2 6 11 15 11 15 2 5 2 5 1 16 1 16 2 17 2 -0.0051 179.9887 0.0086 179.9965 -0.003 179.9883 0.0094 180.0009 -0.0009 179.9917 120.0532 -59.9542 -120.0563 59.9363 0.0021 179.9957 -120.0533 59.9403 120.056 -59.9504 179.9951 -0.0005 0.0006 -179.995 180.0137 0.0114 0.0062 -179.9961 179.9914 -0.0025 -0.0039 -179.9977 180.0178 0.0078 0.0113 -179.9988 0.0165 -179.9921 -179.9896 0.0018 -0.01 -179.9962 -180.0078 0.006 -0.0134 -180.0038 -180.0037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.22629999999998 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:17SSCC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s4;s5;s1s8;s2s9;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.828500 0.000000 3.935021 3.934972 0.000000 2.568817 3.928301 1.516521 0.000000 3.928379 2.568787 1.516521 2.307200 0.000000 1.663334 2.860971 2.399822 1.382578 2.275332 0.000000 2.861023 1.663193 2.399918 2.275389 1.382673 1.415400 0.000000 2.607521 5.139354 2.719140 1.409855 3.715903 2.311732 3.549051 0.000000 5.139392 2.607450 2.719174 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74100 1.22741 0.97703 1.00686 1.09450 0.79373 1.79193 1.80096 1.80622 0.21103 0.20925 0.20907 0.62748 0.74912 0.80789 0.24075 0.48259 0.80904 0.74100 1.22741 0.97703 1.00686 1.09450 0.79372 1.79193 1.80096 1.80622 0.21103 0.20925 0.20907 0.62749 0.74914 0.80789 0.24071 0.48259 0.80902 1.17419 0.81417 0.72492 0.65056 0.85518 0.91616 0.94313 0.15072 0.15227 0.23047 1.17432 0.81396 0.75468 0.32064 0.91703 0.88068 0.81769 -0.11367 -0.24218 0.21268 1.17432 0.81396 0.75467 0.32071 0.91702 0.88065 0.81770 -0.11365 -0.24212 0.21270 1.17414 0.81381 0.73604 0.72785 0.92409 0.91334 0.86837 -0.05157 0.07422 0.28223 1.17414 0.81381 0.73605 0.72776 0.92413 0.91336 0.86836 -0.05160 0.07432 0.28224 1.17432 0.81412 0.74922 0.51282 0.92526 0.92515 0.79407 0.08267 0.12134 0.22713 1.17432 0.81412 0.74923 0.51277 0.92528 0.92517 0.79407 0.08267 0.12134 0.22711 1.17434 0.81418 0.75621 0.61775 0.92677 0.85974 0.85375 0.19314 0.04378 0.32676 1.17434 0.81418 0.75622 0.61769 0.92682 0.85974 0.85379 0.19317 0.04377 0.32676 0.50987 0.23672 0.50990 0.23672 0.51670 0.22221 0.51671 0.22221 0.51148 0.22032 0.51156 0.22015 -0.0001 -1.7308 0.0010 1.7308 -68.3704 -72.8933 -81.8525 -0.0001 0.0031 -0.0004 6.0017 1.4787 -7.4804 -0.0001 0.0031 -0.0004 -0.0061 -76.7592 -0.0030 -0.0014 -19.2230 0.0296 -0.0028 -22.8404 0.0036 0.0094 -1742.7414 -772.2925 -102.6921 -0.0005 0.0174 -0.0038 -0.0018 -0.0411 0.0123 -431.7576 -393.8612 -147.9095 -0.0020 -0.0160 -0.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.22629999999998 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:17SSCC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s4;s5;s1s8;s2s9;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.108154 0.000000 4.033923 4.033914 0.000000 2.659987 4.102914 1.525178 0.000000 4.102924 2.659980 1.525177 2.375380 0.000000 1.785716 3.018935 2.394640 1.406264 2.324568 0.000000 3.018951 1.785701 2.394641 2.324573 1.406263 1.442317 0.000000 2.671847 5.351882 2.754887 1.432816 3.806150 2.370964 3.629217 0.000000 5.351893 2.671847 2.754884 3.806149 1.432815 3.629212 2.370961 5.234451 0.000000 1.812270 5.470217 3.864700 2.352756 4.575852 2.527482 3.967463 1.391607 5.989904 0.000000 5.470229 1.812275 3.864700 4.575854 2.352757 3.967459 2.527479 5.989906 1.391610 6.484422 0.000000 4.699648 4.699544 1.107633 2.194831 2.194808 3.158818 3.158802 3.154807 3.154710 4.352300 4.352107 0.000000 4.699577 4.699668 1.107622 2.194798 2.194823 3.158810 3.158830 3.154685 3.154782 4.352111 4.352309 1.778125 0.000000 3.723158 6.323327 3.180302 2.244131 4.487819 3.408194 4.559287 1.092867 5.871864 2.181482 6.781706 3.352528 3.352420 0.000000 6.323338 3.723159 3.180300 4.487818 2.244131 4.559282 3.408191 5.871865 1.092867 6.781704 2.181485 3.352447 3.352503 6.358725 0.000000 2.521114 6.459904 4.898790 3.409542 5.663819 3.584633 5.026835 2.243139 7.078444 1.088564 7.551218 5.321066 5.320873 2.663973 7.864497 0.000000 6.459914 2.521117 4.898795 5.663823 3.409548 5.026831 3.584629 7.078448 2.243150 7.551217 1.088566 5.320861 5.321097 7.864502 2.663986 8.610778 0.000000 1.8790997 0.6379875 0.4777161 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3481 LenP2D= 11894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.25D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1141.63864748660 -1141.76831204261 -0.129664556007 -1141.93724017321 -0.168928130605 -1141.92868084412 0.008559329097 -1141.98098093088 -0.052300086760 -1141.98235374767 -0.001372816798 -1141.98255893785 -0.000205190175 -1141.98257006035 -0.000011122499 -1141.98257068686 -0.000000626509 -1141.98256072708 0.000009959779 -1141.98256086862 -0.000000141539 -1141.98256085653 0.000000012081 -1141.98256088216 -0.000000025628 -1141.98256088504 -0.000000002881 -1141.98256088517 -0.000000000123 -1141.98256088519 -0.000000000018 -1141.98256088522 -0.000000000036 -1141.98256089 17 1.139319193464e+03 -4.165840346957e+03 1.149372734887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 2818572288 MDV= 2772496205 LenX= 2772496205 LenY= 2772476720 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.89875352e-05 -6.80952702e-01 3.85116121e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.027527704 0.064375626 0.000020644 -0.027612000 0.064427111 -0.000016899 -0.000004242 0.019851525 -0.000003236 0.006507701 -0.024008913 -0.000017520 -0.006492303 -0.023929707 0.000022985 -0.040030303 -0.022135901 -0.000016850 0.040079087 -0.022301177 -0.000018513 0.007300746 -0.000453634 0.000041452 -0.007276264 -0.000542125 -0.000064320 0.032733893 -0.016058821 -0.000010880 -0.032598987 -0.015996617 0.000045664 -0.000008525 -0.008263907 -0.003497718 0.000009107 -0.008279692 0.003516049 0.004268457 -0.005089920 -0.000004786 -0.004270192 -0.005091781 0.000002839 0.004692388 0.001731691 -0.000004734 -0.004826267 0.001766243 0.000005822 0.064427111 0.019145934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.00681281489 -1142.00689584189 -0.000083027006 -1142.00686872413 0.000027117758 -1142.00690550649 -0.000036782361 -1142.00690627996 -0.000000773467 -1142.00690638608 -0.000000106123 -1142.00690640786 -0.000000021775 -1142.00690640947 -0.000000001615 -1142.00690640967 -0.000000000201 -1142.00690640968 -0.000000000004 -1142.00690641 10 1.138175750443e+03 -4.117725414416e+03 1.126029653280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 2818572288 MDV= 2772496205 LenX= 2772496205 LenY= 2772476720 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= 9591 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 O O O O O O O O O O O O O O O O O O O O O O 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 -88.121771 -88.121769 -9.940646 -9.940434 -9.930374 -9.930364 -9.923562 -9.917123 -9.917113 -9.915667 -9.915660 -7.722909 -7.722873 -5.744911 -5.744909 -5.740155 -5.740154 -5.734215 -5.734213 -0.833469 -0.797508 -0.739708 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22.481667 22.532582 22.577929 22.654777 22.697896 22.721238 22.788502 191.647549 191.848479 121.095807 121.096132 15.954274 15.951600 15.955600 15.956653 15.956624 15.954310 15.955282 15.955094 15.955953 18.392784 18.392719 17.454672 17.454762 17.460609 17.460621 17.471150 17.471187 1.579818 1.733933 1.725850 1.731839 2.095029 1.706164 1.824691 1.510564 1.366091 1.671418 1.559161 1.416187 1.345597 0.913067 1.384440 1.693030 1.555284 1.154897 1.456005 1.581727 1.181773 1.864946 1.975770 1.142171 1.632250 1.639125 1.301214 1.633222 1.660078 1.941134 1.374751 2.100978 2.170363 2.497880 1.664857 1.035240 1.293923 1.207586 1.235966 1.354911 1.258700 0.872847 1.229826 1.625739 1.280716 1.675991 1.268094 1.117932 1.606654 1.628601 1.715665 1.329784 1.679745 1.347728 1.291614 1.383458 1.852746 1.484647 1.476958 1.447583 1.601786 2.648873 2.735448 1.765983 1.562809 1.592824 2.134923 1.298782 2.153341 2.676608 2.956221 3.099241 2.509560 2.620478 2.611963 3.145287 3.074764 2.283804 2.917260 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74106 1.22732 0.97826 1.00654 1.09564 0.84102 1.78991 1.79831 1.80703 0.21166 0.21014 0.20946 0.59610 0.70778 0.80992 0.30819 0.52574 0.85343 0.74106 1.22732 0.97826 1.00654 1.09564 0.84102 1.78991 1.79831 1.80703 0.21166 0.21014 0.20946 0.59610 0.70778 0.80992 0.30818 0.52574 0.85342 1.17422 0.81418 0.72214 0.68084 0.84781 0.91138 0.93580 0.15903 0.15679 0.22628 1.17437 0.81404 0.75493 0.35059 0.90647 0.87398 0.80985 -0.10135 -0.26373 0.21846 1.17437 0.81404 0.75493 0.35059 0.90647 0.87398 0.80986 -0.10135 -0.26373 0.21846 1.17434 0.81387 0.72926 0.77959 0.88753 0.87480 0.84401 -0.05615 0.05638 0.28101 1.17434 0.81387 0.72926 0.77958 0.88754 0.87480 0.84401 -0.05615 0.05638 0.28101 1.17436 0.81415 0.75032 0.50750 0.91011 0.92243 0.79238 0.07071 0.11793 0.23430 1.17436 0.81415 0.75032 0.50751 0.91011 0.92243 0.79238 0.07072 0.11792 0.23430 1.17445 0.81418 0.75440 0.63952 0.91324 0.83617 0.83462 0.19158 0.04000 0.32184 1.17445 0.81418 0.75440 0.63952 0.91324 0.83617 0.83463 0.19158 0.04001 0.32184 0.50357 0.24577 0.50358 0.24576 0.51166 0.23333 0.51166 0.23333 0.50726 0.23020 0.50726 0.23020 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S C C C C C C C C C H H H H H H 0.282505 0.282511 -0.628468 0.462386 0.462385 -0.384653 -0.384660 -0.294199 -0.294201 -0.520004 -0.520003 0.250657 0.250660 0.255006 0.255007 0.262536 0.262535 0.00000 -6.72634558e-06 -8.84198467e-01 -1.32659087e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -2.2474 -0.0003 2.2474 -66.5870 -73.3127 -83.1009 -0.0002 0.0002 0.0003 7.7465 1.0208 -8.7673 -0.0002 0.0002 0.0003 -0.0048 -85.4685 -0.0426 -0.0020 -23.2167 -0.0139 -0.0020 -25.7948 -0.0135 0.0021 -1848.8695 -807.5281 -105.2454 0.0004 0.0060 0.0020 -0.0330 -0.0061 -0.0327 -470.2788 -428.8261 -156.7806 -0.0072 -0.0037 0.0013 0 -1142.0069064 7.252E-9 2.964E-4 5.7593256,0.7589649,-6.5182905,-0.0001122,0.0001126,0.0002244 C01 [X(C9H6S2)] -0.0000067 -0.8841985 -0.0001327 @ 0.000137125 0.000298793 0.000008562 -0.000142162 0.000301172 -0.000006727 0.000000529 -0.001073664 -0.000001215 -0.000110883 0.000861846 0.000000251 0.000109852 0.000859824 0.000004545 -0.000194501 -0.000435571 -0.000000783 0.000199871 -0.000437299 -0.000002949 0.000049344 -0.000188714 0.000008745 -0.000051486 -0.000186140 -0.000021309 -0.000310659 -0.000476202 -0.000016654 0.000312023 -0.000476557 0.000017102 0.000000362 0.000197839 -0.000016718 -0.000000633 0.000193071 0.000021895 -0.000164437 -0.000029733 0.000002820 0.000164407 -0.000029943 -0.000000483 -0.000216402 0.000311122 0.000000443 0.000217651 0.000310156 0.000002474 172.22629999999998 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:17SSCC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s4;s5;s1s8;s2s9;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000136232 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.22629999999998 0 1 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:17SSCC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s4;s5;s1s8;s2s9;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30112.inp" -scrdir="/scratch/" chk=000136232-Freq.chk nprocshared=8 mem=21GB #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 000136232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001073 0.000296 0.005493 0.002137 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.876628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.5131201113 138 312 138 46 46 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.22629999999998 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:17SSCC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s4;s5;s1s8;s2s9;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.108154 0.000000 4.033923 4.033913 0.000000 2.659986 4.102913 1.525179 0.000000 4.102924 2.659979 1.525177 2.375381 0.000000 1.785716 3.018935 2.394640 1.406264 2.324568 0.000000 3.018951 1.785701 2.394642 2.324573 1.406263 1.442317 0.000000 2.671846 5.351882 2.754887 1.432816 3.806150 2.370964 3.629218 0.000000 5.351894 2.671848 2.754884 3.806150 1.432815 3.629213 2.370962 5.234452 0.000000 1.812270 5.470216 3.864700 2.352756 4.575853 2.527482 3.967463 1.391607 5.989905 0.000000 5.470229 1.812275 3.864700 4.575854 2.352757 3.967459 2.527479 5.989906 1.391610 6.484422 0.000000 4.699648 4.699543 1.107633 2.194831 2.194809 3.158817 3.158802 3.154807 3.154710 4.352299 4.352107 0.000000 4.699576 4.699667 1.107621 2.194798 2.194823 3.158810 3.158829 3.154686 3.154782 4.352112 4.352308 1.778124 0.000000 3.723157 6.323326 3.180302 2.244130 4.487819 3.408194 4.559287 1.092867 5.871865 2.181482 6.781706 3.352528 3.352420 0.000000 6.323338 3.723158 3.180300 4.487819 2.244131 4.559282 3.408191 5.871865 1.092866 6.781705 2.181484 3.352447 3.352502 6.358725 0.000000 2.521114 6.459904 4.898790 3.409542 5.663820 3.584633 5.026835 2.243139 7.078445 1.088564 7.551218 5.321066 5.320873 2.663973 7.864497 0.000000 6.459914 2.521117 4.898795 5.663824 3.409548 5.026831 3.584629 7.078448 2.243150 7.551218 1.088566 5.320861 5.321097 7.864502 2.663986 8.610778 0.000000 C9H6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.22629999999998 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3/rA:17SSCC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s4;s5;s1s8;s2s9;s3;s3;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.8791002 0.6379874 0.4777161 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= 3741 NPrTT= 18392 LenC2= 3481 LenP2D= 11894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.25D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1141.69240533024 -1141.80853660132 -0.116131271085 -1141.96173394188 -0.153197340557 -1141.94258696323 0.019146978647 -1142.00424702974 -0.061660066504 -1142.00638948372 -0.002142453980 -1142.00671802516 -0.000328541442 -1142.00673832970 -0.000020304538 -1142.00673990581 -0.000001576110 -1142.00690625714 -0.000166351330 -1142.00690638520 -0.000000128063 -1142.00690634184 0.000000043365 -1142.00690640241 -0.000000060573 -1142.00690640959 -0.000000007181 -1142.00690640972 -0.000000000128 -1142.00690640980 -0.000000000077 -1142.00690640982 -0.000000000027 -1142.00690641 17 1.138175753429e+03 -4.117725446231e+03 1.126029666281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419048. IVT= 77872 IEndB= 77872 NGot= 2818572288 MDV= 2772495981 LenX= 2772495981 LenY= 2772476496 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818571976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346450. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.84D-15 1.85D-09 XBig12= 7.69D+02 2.51D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.84D-15 1.85D-09 XBig12= 1.68D+02 3.72D+00. 51 vectors produced by pass 2 Test12= 7.84D-15 1.85D-09 XBig12= 1.28D+00 1.91D-01. 51 vectors produced by pass 3 Test12= 7.84D-15 1.85D-09 XBig12= 2.50D-03 7.77D-03. 46 vectors produced by pass 4 Test12= 7.84D-15 1.85D-09 XBig12= 8.23D-07 1.16D-04. 12 vectors produced by pass 5 Test12= 7.84D-15 1.85D-09 XBig12= 5.17D-11 1.19D-06. 2 vectors produced by pass 6 Test12= 7.84D-15 1.85D-09 XBig12= 4.24D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 264 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.760 0.000 130.899 -0.004 0.004 50.755 455.609 0.000 311.159 -0.019 0.013 76.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT390.800S 2017-07-10T20:45:23.000+02:00 -88.12177 -88.12177 -9.94065 -9.94043 -9.93037 -9.93036 -9.92356 -9.91712 -9.91711 -9.91567 -9.91566 -7.72291 -7.72287 -5.74491 -5.74491 -5.74015 -5.74015 -5.73421 -5.73421 -0.83347 -0.79751 -0.73971 -0.68809 -0.67141 -0.62464 -0.62266 -0.54543 -0.50457 -0.49074 -0.46687 -0.43704 -0.42428 -0.40895 -0.38863 -0.36414 -0.34239 -0.33795 -0.33758 -0.33095 -0.32444 -0.30913 -0.30698 -0.24698 -0.22904 -0.22379 -0.17561 -0.07290 -0.01774 -0.01115 0.00524 0.01468 0.03274 0.04848 0.05722 0.09324 0.09708 0.12290 0.13665 0.14077 0.16267 0.17384 0.19809 0.20787 0.22401 0.23134 0.25805 0.25964 0.26024 0.27594 0.29282 0.29326 0.29732 0.31684 0.34116 0.34527 0.35231 0.35945 0.38173 0.38232 0.40423 0.41063 0.41162 0.43114 0.43332 0.46933 0.47147 0.47460 0.47632 0.50942 0.53068 0.54233 0.54490 0.58401 0.58480 0.60350 0.61518 0.62726 0.65216 0.65729 0.67887 0.70684 0.78021 0.79733 0.88369 0.89312 0.91127 0.92769 0.95720 0.97047 0.99109 1.00162 1.03832 1.09156 1.14235 1.15955 1.23674 1.29851 1.34979 1.40619 5.08529 5.09036 5.11498 5.11762 5.21723 5.23388 7.39135 7.56507 22.30207 22.46721 22.48167 22.53258 22.57793 22.65478 22.69790 22.72124 22.78850 191.64755 191.84848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S C C C C C C C C C H H H H H H 0.282505 0.282511 -0.628468 0.462386 0.462384 -0.384652 -0.384660 -0.294200 -0.294201 -0.520004 -0.520002 0.250657 0.250660 0.255006 0.255007 0.262536 0.262535 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S C C C C C C C C C 0.282505 0.282511 -0.127151 0.462386 0.462384 -0.384652 -0.384660 -0.039193 -0.039194 -0.257468 -0.257467 0.00000 -3.00048493e-06 8.84197733e-01 1.33102556e-04 2.01760407e+02 -3.66035002e-05 1.30898648e+02 -4.41862062e-03 4.44662709e-03 5.07545608e+01 -6.2985 0.0025 0.0027 0.0029 9.0933 11.7862 117.2771 142.1747 192.2601 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 117.2723 142.1747 192.2601 255.0283 263.2638 406.5448 439.0062 449.5673 469.8938 558.1164 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