Gaussian 09 GINC-KIMIK2019 CBGUSER 000241971 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.14139999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.3/rA:19S3OO1NNC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;s1s4;s4;s6;s6;s7;s8;s9s10;s7;s8;s4;s9;s10;s11;s5;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14672.inp" -scrdir="/scratch/" chk=000241971.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 000241971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 2 3 5 19 5 6 14 18 7 8 9 12 10 13 11 15 11 16 17 1.7067 1.4605 1.7533 0.9715 1.4174 1.4504 1.0393 1.033 1.4078 1.4056 1.3963 1.0872 1.3956 1.0952 1.3983 1.0896 1.3992 1.0903 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 5 5 6 1 1 4 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 5 5 19 6 14 14 4 18 18 7 8 8 9 12 12 10 13 13 11 15 15 11 16 16 10 17 17 101.5761 92.5333 111.617 115.0294 116.9455 107.5174 111.7656 109.627 118.3106 116.0259 119.0062 120.4431 120.3453 119.4587 120.7409 119.7975 119.355 120.7821 119.8229 120.4358 119.631 119.9328 120.6057 119.4751 119.9178 119.7957 120.1204 120.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 2 2 3 3 6 6 14 14 5 5 14 14 4 4 8 8 4 4 7 7 6 6 12 12 6 6 13 13 7 7 15 15 8 8 16 16 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 5 5 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 11 11 11 11 11 11 11 11 19 19 4 18 4 18 1 18 1 18 7 8 7 8 9 12 9 12 10 13 10 13 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 17 -2.4083 110.2652 -176.5721 -40.4157 -73.0634 63.0931 107.5735 -29.6878 -125.7967 96.942 134.8759 -50.314 10.367 -174.8229 174.5484 -4.8281 -0.2669 -179.6433 -174.884 2.8129 -0.1437 177.5532 0.687 -179.5584 -179.9306 -0.176 0.1395 179.7091 -177.5799 1.9898 -0.6939 179.6006 179.5523 -0.1533 0.2761 179.9817 -179.2917 0.4139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 18782 LenC2= 3470 LenP2D= 11948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.81D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00508 0.00913 0.01513 0.01609 0.01977 0.02044 0.02082 0.02107 0.02117 0.02126 0.02147 0.02191 0.02341 0.03888 0.06139 0.08453 0.11677 0.12339 0.14397 0.15995 0.16000 0.16005 0.16031 0.16152 0.16862 0.17908 0.22009 0.22025 0.22833 0.23647 0.24149 0.25598 0.33997 0.34793 0.34892 0.35098 0.35422 0.36044 0.39824 0.41461 0.41711 0.41974 0.44229 0.45060 0.45909 0.46293 0.48702 0.54981 0.60249 0.62870 RFO step: Lambda=-4.55285411D-07. 1 2 3 0.00282460 0.00000462 0.00000000 0.00000319 0.00000074 0.00000074 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 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 3.58930 3.09182 4.41509 1.88463 2.55377 2.70255 1.93317 1.98080 2.68150 2.67925 2.66264 2.07325 2.66518 2.07190 2.67371 2.06985 2.67420 2.07040 2.06907 1.90929 1.51240 1.58010 1.89913 2.26691 1.97860 2.03748 1.77160 1.61013 1.89945 2.05151 2.12608 2.10482 2.08909 2.09589 2.09818 2.07520 2.10356 2.10225 2.09919 2.08656 2.09742 2.11243 2.07961 2.09090 2.08540 2.09840 2.09933 1.42649 2.98659 -1.78360 0.13162 0.12573 2.04095 1.52903 -0.15382 -1.59021 3.01013 2.85688 -0.24280 -0.30769 2.87582 -3.08928 0.04587 0.01094 -3.13710 3.07691 -0.13505 -0.02150 3.04972 0.00775 -3.13996 -3.12739 0.00808 0.01372 3.13156 -3.05756 0.06028 -0.01544 3.13745 3.13230 0.00201 0.00460 3.13488 -3.11309 0.01719 0.00007 0.00009 0.00001 0.00011 -0.00004 0.00005 0.00006 -0.00013 0.00000 0.00000 0.00004 0.00006 0.00005 0.00001 0.00007 0.00002 0.00010 0.00001 0.00003 0.00016 -0.00008 -0.00002 -0.00005 -0.00004 0.00008 -0.00004 0.00007 -0.00006 0.00004 0.00002 -0.00007 0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00012 -0.00008 0.00005 0.00008 0.00003 0.00005 0.00002 0.00004 0.00002 0.00003 0.00003 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00065 -0.00007 -0.00088 -0.00021 -0.00051 -0.00034 -0.00001 -0.00010 0.00009 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00084 -0.00059 0.00067 0.00034 0.00033 -0.00018 -0.00014 0.00068 -0.00153 0.00038 0.00002 0.00013 -0.00016 0.00004 -0.00005 0.00001 0.00012 -0.00010 -0.00004 0.00005 -0.00006 0.00001 -0.00001 -0.00004 0.00004 -0.00005 0.00004 0.00001 0.00052 0.00097 -0.00118 -0.00107 -0.00038 -0.00027 -0.00105 0.00026 -0.00122 0.00010 0.00377 0.00393 0.00394 0.00410 0.00032 0.00067 0.00017 0.00052 -0.00029 -0.00065 -0.00013 -0.00049 -0.00014 0.00003 -0.00049 -0.00032 0.00006 -0.00003 0.00042 0.00033 0.00006 0.00004 -0.00011 -0.00012 -0.00002 0.00000 0.00007 0.00009 -0.00017 0.00023 0.00093 0.00019 0.00012 0.00025 0.00015 -0.00013 -0.00009 -0.00004 0.00003 0.00007 0.00004 -0.00002 0.00006 0.00003 0.00013 0.00002 0.00003 0.00043 -0.00099 -0.00025 -0.00030 -0.00031 0.00053 -0.00021 -0.00012 -0.00079 0.00043 0.00014 -0.00032 0.00018 -0.00005 0.00005 0.00000 -0.00009 0.00025 -0.00014 -0.00005 0.00006 -0.00001 -0.00004 0.00000 0.00005 0.00005 -0.00006 0.00001 -0.00200 -0.00264 -0.00139 -0.00115 -0.00093 -0.00069 0.00051 0.00131 -0.00010 0.00070 0.00071 0.00073 0.00134 0.00136 0.00002 0.00013 -0.00001 0.00011 0.00005 0.00042 0.00007 0.00043 0.00009 0.00011 -0.00003 0.00000 -0.00022 0.00025 -0.00059 -0.00013 -0.00023 -0.00019 -0.00025 -0.00021 0.00029 0.00025 -0.00017 -0.00021 0.00048 0.00016 0.00005 -0.00002 -0.00039 -0.00009 0.00014 -0.00024 0.00000 -0.00001 -0.00002 0.00010 0.00001 -0.00001 0.00008 0.00002 0.00010 0.00000 0.00002 0.00127 -0.00158 0.00042 0.00004 0.00002 0.00035 -0.00036 0.00056 -0.00232 0.00081 0.00016 -0.00019 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00015 -0.00018 0.00000 -0.00001 0.00000 -0.00005 -0.00003 0.00009 0.00000 -0.00002 0.00003 -0.00148 -0.00167 -0.00258 -0.00222 -0.00132 -0.00096 -0.00054 0.00157 -0.00132 0.00080 0.00448 0.00465 0.00529 0.00546 0.00034 0.00080 0.00017 0.00063 -0.00024 -0.00023 -0.00006 -0.00006 -0.00005 0.00014 -0.00051 -0.00032 -0.00016 0.00021 -0.00018 0.00020 -0.00017 -0.00014 -0.00036 -0.00034 0.00027 0.00025 -0.00010 -0.00012 3.58978 3.09198 4.41514 1.88461 2.55338 2.70246 1.93331 1.98057 2.68150 2.67924 2.66262 2.07334 2.66519 2.07189 2.67379 2.06987 2.67430 2.07041 2.06910 1.91056 1.51081 1.58052 1.89918 2.26693 1.97895 2.03713 1.77216 1.60781 1.90026 2.05168 2.12589 2.10485 2.08908 2.09589 2.09820 2.07523 2.10371 2.10207 2.09919 2.08656 2.09742 2.11238 2.07958 2.09099 2.08540 2.09838 2.09935 1.42501 2.98491 -1.78618 0.12940 0.12441 2.03999 1.52849 -0.15224 -1.59153 3.01093 2.86136 -0.23815 -0.30240 2.88128 -3.08893 0.04667 0.01110 -3.13648 3.07668 -0.13528 -0.02156 3.04967 0.00770 -3.13982 -3.12790 0.00776 0.01356 3.13177 -3.05774 0.06047 -0.01561 3.13731 3.13195 0.00168 0.00487 3.13513 -3.11319 0.01707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000046 0.009708 0.002825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.365355e-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 1 1 1 2 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 2 3 5 19 5 6 14 18 7 8 9 12 10 13 11 15 11 16 17 1.8994 1.6361 2.3364 0.9973 1.3514 1.4301 1.023 1.0482 1.419 1.4178 1.409 1.0971 1.4104 1.0964 1.4149 1.0953 1.4151 1.0956 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 2 2 3 1 5 5 6 1 1 4 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 5 5 19 6 14 14 4 18 18 7 8 8 9 12 12 10 13 13 11 15 15 11 16 16 10 17 17 109.3944 86.6539 90.5333 108.8124 129.8843 113.3653 116.7391 101.5052 92.2538 108.8306 117.5431 121.8153 120.5976 119.6959 120.0859 120.2171 118.9003 120.5253 120.4503 120.2746 119.5513 120.1732 121.0335 119.153 119.7996 119.4847 120.2295 120.2826 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 5 2 2 3 3 6 6 14 14 5 5 14 14 4 4 8 8 4 4 7 7 6 6 12 12 6 6 13 13 7 7 15 15 8 8 16 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 5 5 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 11 11 11 11 11 11 11 19 19 4 18 4 18 1 18 1 18 7 8 7 8 9 12 9 12 10 13 10 13 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 81.7317 171.1187 -102.1928 7.5414 7.2039 116.938 87.607 -8.813 -91.1123 172.4677 163.687 -13.9113 -17.6294 164.7722 -177.0024 2.6282 0.6266 -179.7428 176.2941 -7.7377 -1.2319 174.7363 0.4438 -179.9067 -179.1864 0.4631 0.7859 179.4249 -175.1854 3.4536 -0.8849 179.7627 179.4678 0.1154 0.2633 179.6154 -178.3669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 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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 18 H 1S 2S 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|18 H 1S|2S|19 H 1S|2S 0.74132 1.22693 0.98203 1.00236 1.21658 0.65555 1.79502 1.80127 1.79261 0.21035 0.20891 0.21080 0.66843 0.75175 0.63350 0.34821 0.38348 0.25877 1.13237 0.85947 0.94228 0.94444 1.24442 0.99484 1.20865 0.54609 0.28972 0.50965 1.13254 0.85910 0.95899 1.02014 1.16598 1.11356 1.12108 0.46382 0.41180 0.38843 1.15938 0.83090 0.83574 0.80756 0.90460 0.94827 1.16741 0.11311 0.16812 0.43358 1.15948 0.83079 0.84196 0.82622 0.96549 1.03553 1.01195 0.25699 0.32176 0.34322 1.17442 0.81404 0.76866 0.32963 0.83845 0.89120 0.83958 -0.12098 -0.03852 0.10054 1.17432 0.81412 0.74920 0.52867 0.91486 0.89563 0.83284 0.07731 0.21073 0.23144 1.17433 0.81408 0.75150 0.53364 0.95434 0.88179 0.80440 0.18269 0.11285 0.17671 1.17440 0.81414 0.75788 0.50156 0.93298 0.88223 0.80337 0.08687 0.07105 0.17436 1.17440 0.81412 0.75742 0.51117 0.91938 0.89187 0.80579 -0.04318 0.17476 0.21509 1.17437 0.81418 0.75432 0.51201 0.93863 0.87713 0.81101 0.12216 0.07239 0.17710 0.51897 0.25220 0.50699 0.18485 0.49623 0.20537 0.51879 0.25027 0.51825 0.24898 0.51919 0.24683 0.48377 0.18807 0.47769 0.14085 -1.5087 -0.0795 1.7885 2.3412 -71.4978 -63.4979 -76.6761 -2.8144 -1.2632 2.3193 -0.9405 7.0594 -6.1188 -2.8144 -1.2632 2.3193 -105.5036 -0.3676 23.0654 -8.5421 -9.4585 -11.1587 -29.4907 6.0502 13.4370 -13.6655 -2503.2212 -340.9401 -299.4561 50.8521 -72.4122 49.0005 -59.9567 21.2150 -87.4320 -412.0667 -517.6791 -104.3224 -10.9718 16.0574 43.9859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:11,9,10,7,8,6,5,4;2,3,1/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;2.1/rA:19SOO1NN2C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;s4;s4;s6;s6;s7;s8;s9s10;s7;s8;s4;s9;s10;s11;s5;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.899374 0.000000 1.636122 2.889359 0.000000 2.923077 3.554553 2.646090 0.000000 2.336364 2.923731 2.864726 1.351394 0.000000 3.703127 3.799459 3.110917 1.430127 2.519947 0.000000 4.916224 5.167272 3.999754 2.436304 3.725855 1.418987 0.000000 3.842321 3.232645 3.515621 2.488628 3.060749 1.417796 2.464089 0.000000 5.973128 5.912302 5.001850 3.731602 4.937468 2.445358 1.409006 2.838703 0.000000 5.133619 4.338523 4.629551 3.759997 4.455525 2.435567 2.821827 1.410350 2.444459 0.000000 6.073972 5.577576 5.277907 4.253464 5.238264 2.825302 2.448924 2.459577 1.414867 1.415126 0.000000 5.253375 5.834162 4.264349 2.650001 3.977596 2.185868 1.097115 3.456451 2.178287 3.918922 3.444005 0.000000 3.277723 2.266776 3.376477 2.745831 2.821812 2.188913 3.457566 1.096404 3.932917 2.181399 3.451635 4.362659 0.000000 3.339015 4.360438 2.818761 1.022988 1.992315 2.099586 2.590688 3.371702 3.992193 4.530068 4.787468 2.371034 3.727731 0.000000 6.929113 6.978321 5.844585 4.604049 5.870370 3.436611 2.169642 3.934000 1.095318 3.439861 2.181607 2.501390 5.027921 4.688262 0.000000 5.605781 4.473275 5.266578 4.649215 5.145354 3.427005 3.917308 2.166774 3.437448 1.095610 2.178065 5.014414 2.500400 5.492437 4.346323 0.000000 7.082152 6.468551 6.260178 5.348196 6.316513 3.920205 3.441129 3.449504 2.181869 2.182671 1.094907 4.348872 4.353385 5.864496 2.516639 2.511791 0.000000 2.598062 2.427505 3.324429 1.959442 1.048197 2.613826 3.962219 2.657136 4.972546 4.012072 4.998609 4.449818 2.165086 2.846798 5.987104 4.535467 6.025099 0.000000 2.413280 0.997303 3.239617 4.408954 3.876552 4.528218 5.827300 3.840719 6.453683 4.754504 6.006559 6.530939 2.896635 5.166716 7.503917 4.734271 6.810428 3.421658 0.000000 1.8781344 0.5627095 0.5044912 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 18782 LenC2= 3495 LenP2D= 12024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.44D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -890.199313139841 -889.878203024777 0.321110115064 -890.133729681463 -0.255526656686 -889.953692860735 0.180036820728 -890.577107762295 -0.623414901560 -890.575175387712 0.001932374583 -890.582373130555 -0.007197742843 -890.582663850542 -0.000290719987 -890.582683776063 -0.000019925521 -890.582692214716 -0.000008438653 -890.582673993167 0.000018221549 -890.582673917069 0.000000076099 -890.582674112612 -0.000000195543 -890.582674166276 -0.000000053665 -890.582674213777 -0.000000047501 -890.582674215313 -0.000000001536 -890.582674215377 -0.000000000065 -890.582674215386 -0.000000000009 -890.582674215 18 8.883345028583e+02 -3.493548840493e+03 1.016458753856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.93585371e-01 -3.12783932e-02 7.03640442e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.066975928 0.114691010 0.063551680 0.038860513 -0.003764174 0.048144229 -0.070465913 -0.104818400 -0.125777309 -0.014479027 0.009191282 0.022168970 -0.019871179 0.006956892 0.018978542 0.012464714 0.011071048 -0.004855646 0.003416275 0.003321634 0.001443553 0.010809655 -0.006590192 -0.002914803 -0.008754238 0.004577783 0.003467987 -0.001613384 -0.008721368 -0.002856018 -0.010514611 -0.004390290 -0.002678588 0.001831746 0.005807598 0.003563690 0.000889388 0.001429556 -0.000314912 -0.001109247 -0.002309112 -0.009657607 -0.003332298 0.001955999 0.001677288 -0.000062924 -0.003036330 -0.002065443 -0.004839762 -0.001715181 -0.001152014 0.003716470 -0.004129823 0.000366662 -0.003922108 -0.019527930 -0.011090262 0.125777309 0.032571869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -890.644750063495 -890.644832101034 -0.000082037539 -890.644796126286 0.000035974748 -890.644831987631 -0.000035861345 -890.644832688093 -0.000000700462 -890.644810627475 0.000022060617 -890.644809534689 0.000001092786 -890.644810778608 -0.000001243919 -890.644810559364 0.000000219244 -890.644810795234 -0.000000235870 -890.644810821630 -0.000000026396 -890.644810822041 -0.000000000411 -890.644810822073 -0.000000000032 -890.644810822073 0.000000000000 -890.644810822 14 8.872147072774e+02 -3.465435042847e+03 1.003814777582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O 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 -88.185209 -18.781085 -18.766283 -14.089670 -14.053061 -9.963642 -9.920884 -9.918240 -9.916188 -9.912922 -9.912274 -7.780170 -5.803099 -5.798252 -5.792069 -0.955303 -0.923151 -0.885380 -0.794099 -0.735188 -0.687922 -0.661717 -0.605404 -0.574447 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|18 H 1S|2S|19 H 1S|2S 0.74133 1.22691 0.98255 1.00370 1.17952 0.79317 1.79881 1.78689 1.80034 0.21057 0.21298 0.21045 0.70100 0.53804 0.71917 0.52710 0.35056 0.56248 1.13261 0.85933 0.95551 0.96626 1.26499 0.96449 1.11590 0.58047 0.37065 0.45411 1.13287 0.85894 0.98102 1.02229 1.08866 1.04379 1.11430 0.42576 0.43802 0.45896 1.15924 0.83104 0.83659 0.73433 0.96004 1.00448 1.09945 0.17927 0.21940 0.37598 1.16019 0.82998 0.91656 0.89093 0.90335 0.99987 0.88290 0.23511 0.16355 0.33071 1.17441 0.81410 0.77156 0.28993 0.82811 0.92692 0.81221 -0.12410 -0.19631 0.15832 1.17435 0.81414 0.75002 0.54638 0.89970 0.92498 0.80079 0.09246 0.16340 0.24337 1.17434 0.81410 0.75221 0.54639 0.94557 0.90141 0.78135 0.17742 0.07275 0.23300 1.17442 0.81417 0.75773 0.51504 0.91709 0.91986 0.76564 0.09226 0.01882 0.21795 1.17443 0.81414 0.75729 0.52661 0.90004 0.93744 0.76309 -0.02452 0.14257 0.22672 1.17441 0.81420 0.75526 0.52744 0.92195 0.90667 0.77614 0.12601 0.00855 0.23912 0.51391 0.26011 0.50449 0.19309 0.49253 0.17319 0.51551 0.25473 0.51558 0.25583 0.51534 0.25246 0.49426 0.21154 0.47946 0.15664 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C C H H H H H H H H 0.654419 -0.664323 -0.564601 -0.399818 -0.313153 0.544855 -0.409590 -0.398557 -0.193001 -0.217818 -0.249748 0.225977 0.302417 0.334283 0.229758 0.228590 0.232205 0.294203 0.363901 0.00000 -5.71537037e-01 -2.28648368e-01 1.55892680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4527 -0.5812 0.3962 1.6140 -64.8643 -62.1103 -77.4040 -4.9158 -0.8542 6.2720 3.2619 6.0159 -9.2778 -4.9158 -0.8542 6.2720 -66.9557 -2.8809 -0.2657 -23.2163 -14.2051 -23.4040 -18.1797 -16.3650 -3.0770 7.7937 -1978.7462 -449.3628 -316.2416 -42.2538 9.1048 -12.6290 3.5659 11.3475 -38.6698 -406.7072 -430.9563 -134.8814 22.4898 -7.0236 -32.4209 0 -890.6448108 7.91E-9 6.816E-5 2.4251621,4.4726648,-6.8978269,-3.6547787,-0.6350728,4.6630706 C01 [X(C6H8N2O2S1)] -0.571537 -0.2286484 0.1558927 @ 0.000008879 -0.000032079 -0.000049533 0.000012688 -0.000037601 0.000203918 -0.000013438 0.000134810 -0.000017267 0.000181962 -0.000011773 0.000069467 -0.000174481 -0.000174490 0.000038221 -0.000138619 0.000002851 -0.000045102 0.000033622 -0.000040173 0.000015106 0.000111446 0.000027234 0.000040596 -0.000027047 0.000044323 0.000001245 0.000022831 -0.000069633 -0.000014952 -0.000036982 -0.000005296 -0.000027281 -0.000001579 0.000058764 0.000007472 -0.000001227 -0.000018364 0.000008534 -0.000064314 0.000064953 -0.000012750 -0.000016299 0.000003749 -0.000011327 0.000014618 -0.000015157 -0.000006815 -0.000024761 -0.000011581 -0.000015733 0.000068994 0.000103673 -0.000079791 0.000043709 -0.000024212 -0.000104007 164.14139999999998 AuxInfo=1/0/N:11,9,10,7,8,6,5,4;2,3,1/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;2.1/rA:19SOO1NN2C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;s4;s4;s6;s6;s7;s8;s9s10;s7;s8;s4;s9;s10;s11;s5;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000241971 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.14139999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,5,4;2,3,1/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;2.1/rA:19SOO1NN2C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;s4;s4;s6;s6;s7;s8;s9s10;s7;s8;s4;s9;s10;s11;s5;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19417.inp" -scrdir="/scratch/" chk=000241971-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 000241971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000188 0.000072 0.019634 0.006442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.831799e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.7607175422 134 308 134 45 45 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:11,9,10,7,8,6,5,4;2,3,1/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;2.1/rA:19SOO1NN2C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;s4;s4;s6;s6;s7;s8;s9s10;s7;s8;s4;s9;s10;s11;s5;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.899375 0.000000 1.636123 2.889360 0.000000 2.923077 3.554554 2.646090 0.000000 2.336364 2.923731 2.864725 1.351395 0.000000 3.703127 3.799459 3.110916 1.430126 2.519947 0.000000 4.916224 5.167271 3.999753 2.436304 3.725855 1.418987 0.000000 3.842321 3.232645 3.515621 2.488627 3.060749 1.417796 2.464089 0.000000 5.973128 5.912302 5.001850 3.731601 4.937467 2.445358 1.409005 2.838702 0.000000 5.133620 4.338524 4.629551 3.759997 4.455526 2.435568 2.821827 1.410351 2.444459 0.000000 6.073972 5.577576 5.277907 4.253464 5.238265 2.825302 2.448924 2.459577 1.414868 1.415126 0.000000 5.253375 5.834162 4.264348 2.650001 3.977597 2.185868 1.097115 3.456451 2.178287 3.918922 3.444006 0.000000 3.277723 2.266776 3.376477 2.745831 2.821811 2.188913 3.457566 1.096404 3.932917 2.181400 3.451635 4.362659 0.000000 3.339016 4.360439 2.818761 1.022988 1.992315 2.099585 2.590687 3.371702 3.992192 4.530069 4.787468 2.371034 3.727731 0.000000 6.929114 6.978322 5.844585 4.604049 5.870370 3.436612 2.169643 3.934001 1.095319 3.439861 2.181607 2.501390 5.027922 4.688262 0.000000 5.605781 4.473276 5.266578 4.649215 5.145354 3.427006 3.917308 2.166775 3.437449 1.095610 2.178065 5.014415 2.500401 5.492437 4.346324 0.000000 7.082152 6.468551 6.260178 5.348196 6.316514 3.920205 3.441129 3.449504 2.181869 2.182670 1.094907 4.348872 4.353386 5.864496 2.516639 2.511790 0.000000 2.598062 2.427504 3.324429 1.959443 1.048196 2.613826 3.962220 2.657136 4.972546 4.012073 4.998610 4.449819 2.165086 2.846798 5.987105 4.535468 6.025100 0.000000 2.413281 0.997304 3.239618 4.408955 3.876552 4.528218 5.827300 3.840720 6.453683 4.754505 6.006559 6.530939 2.896635 5.166717 7.503918 4.734271 6.810428 3.421659 0.000000 C6H8N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:11,9,10,7,8,6,5,4;2,3,1/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;2.1/rA:19SOO1NN2C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;s4;s4;s6;s6;s7;s8;s9s10;s7;s8;s4;s9;s10;s11;s5;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.8781344 0.5627095 0.5044912 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= 18782 LenC2= 3495 LenP2D= 12024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.44D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -890.182331178420 -889.608173786244 0.574157392175 -888.790880620089 0.817293166155 -890.100254976869 -1.309374356779 -890.438856957201 -0.338601980332 -890.613042716533 -0.174185759332 -890.636078275821 -0.023035559288 -890.641555781489 -0.005477505668 -890.644232875308 -0.002677093818 -890.644784523662 -0.000551648354 -890.644814242928 -0.000029719266 -890.644823993092 -0.000009750164 -890.644826363155 -0.000002370064 -890.644820385537 0.000005977619 -890.644820221818 0.000000163718 -890.644819868201 0.000000353617 -890.644820465979 -0.000000597778 -890.644820517817 -0.000000051838 -890.644820522467 -0.000000004650 -890.644820522790 -0.000000000323 -890.644820522850 -0.000000000060 -890.644820522852 -0.000000000002 -890.644820523 22 8.872147349996e+02 -3.465435138680e+03 1.003814865616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146447. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.67D-15 1.67D-09 XBig12= 8.59D+02 2.31D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.67D-15 1.67D-09 XBig12= 3.77D+02 3.74D+00. 57 vectors produced by pass 2 Test12= 6.67D-15 1.67D-09 XBig12= 2.28D+00 2.88D-01. 57 vectors produced by pass 3 Test12= 6.67D-15 1.67D-09 XBig12= 3.48D-03 1.22D-02. 45 vectors produced by pass 4 Test12= 6.67D-15 1.67D-09 XBig12= 1.33D-06 1.28D-04. 6 vectors produced by pass 5 Test12= 6.67D-15 1.67D-09 XBig12= 7.46D-11 1.35D-06. 3 vectors produced by pass 6 Test12= 6.67D-15 1.67D-09 XBig12= 1.07D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 282 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.618 5.856 112.554 -0.433 -2.724 74.326 415.502 38.337 270.276 31.008 -18.460 242.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT583.200S 2018-01-18T21:25:13.000+01:00 -88.18520 -18.78110 -18.76628 -14.08967 -14.05306 -9.96364 -9.92088 -9.91824 -9.91619 -9.91292 -9.91227 -7.78016 -5.80309 -5.79824 -5.79206 -0.95530 -0.92315 -0.88538 -0.79410 -0.73519 -0.68792 -0.66172 -0.60540 -0.57445 -0.55523 -0.50648 -0.47360 -0.44985 -0.43201 -0.41019 -0.40353 -0.39626 -0.38598 -0.35263 -0.34853 -0.33124 -0.32758 -0.31309 -0.28974 -0.25948 -0.25053 -0.24022 -0.23586 -0.23473 -0.18196 -0.10703 -0.08577 -0.04797 -0.02924 -0.00242 0.05058 0.05816 0.08616 0.09571 0.09625 0.12548 0.13181 0.14726 0.15257 0.18140 0.21010 0.21711 0.22428 0.26965 0.27349 0.29338 0.31165 0.32542 0.33050 0.34358 0.35577 0.37196 0.38464 0.38538 0.39368 0.40139 0.41965 0.42992 0.43234 0.43956 0.46394 0.46994 0.48214 0.49460 0.51805 0.54444 0.55757 0.58995 0.59573 0.60961 0.62632 0.62854 0.64866 0.68957 0.70053 0.72911 0.74624 0.76168 0.78400 0.81413 0.82471 0.84593 0.87969 0.90196 0.90649 0.96296 0.98697 0.99782 1.03161 1.06670 1.11384 1.16103 1.23743 1.24882 1.26554 1.39207 1.42094 1.49124 1.60627 5.04307 5.08490 5.08665 7.21149 22.26436 22.52741 22.54657 22.62250 22.66486 22.76371 31.38663 31.48090 41.36514 41.43060 191.41628 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C C H H H H H H H H 0.654467 -0.664352 -0.564599 -0.399783 -0.313190 0.544796 -0.409618 -0.398494 -0.192975 -0.217865 -0.249756 0.225989 0.302411 0.334274 0.229755 0.228605 0.232209 0.294216 0.363910 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N N C C C C C C 0.654467 -0.300442 -0.564599 -0.065509 -0.018974 0.544796 -0.183629 -0.096083 0.036779 0.010740 -0.017547 0.00000 -5.73025899e-01 1.91131629e-01 -1.95561187e-01 1.76618270e+02 5.85605315e+00 1.12553592e+02 -4.32814977e-01 -2.72420645e+00 7.43261330e+01 -10.8388 -0.0012 0.0006 0.0025 3.9595 10.5860 56.0446 62.6103 91.0924 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.9906 62.4855 91.0856 124.2813 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