Gaussian 09 GINC-KIMIK2033 CBGUSER 000218211 EM64L-G09RevD.01 29-Nov-2017 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 184.19899999999996 0 1 AuxInfo=1/0/N:8,9,10,11,6,4,7,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(10,11)/CRV:3.3,4.3,5.2,7.2/rA:21SSONNN2N2CCC3C3HHHHHHHHHH/rB:;;;;;;s1s3;s2s3;s1s4s6;s2s5s7;s8;s8;s9;s9;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16147.inp" -scrdir="/scratch/" chk=000218211.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 000218211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 8 10 9 11 8 9 10 16 17 11 18 19 10 20 11 21 12 13 14 15 1.8382 1.7953 1.8213 1.8308 1.4124 1.4345 1.4092 1.0154 1.0167 1.3924 1.0152 1.0187 1.2868 1.0163 1.2852 1.0149 1.1088 1.1049 1.1064 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 8 10 10 16 11 11 18 10 11 1 1 1 3 3 12 2 2 2 3 3 14 1 1 4 2 2 5 1 2 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 11 9 16 17 17 18 19 19 20 21 3 12 13 12 13 13 3 14 15 14 15 15 4 6 6 5 7 7 105.2596 100.8343 116.6652 117.4703 115.8027 110.1978 116.9101 116.6259 112.9387 120.8506 120.366 108.4048 106.5545 111.4706 103.8652 113.814 112.2089 103.9915 107.6538 113.1704 106.9156 113.2257 111.3732 111.3117 117.9056 130.593 110.3196 124.8574 124.5994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 11 11 11 9 9 9 9 9 8 8 8 16 16 17 17 18 18 19 19 20 20 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 10 10 9 9 9 11 11 8 8 8 9 9 9 10 10 10 10 11 11 11 11 10 10 11 11 3 12 13 4 6 3 14 15 5 7 1 12 13 2 14 15 1 6 1 6 2 7 2 7 1 4 2 5 92.6966 -156.0565 -33.3287 -174.5774 9.8987 -65.7688 -178.971 57.5099 96.7848 -88.4494 -93.6951 153.2612 30.9513 137.0107 -109.258 13.7682 21.103 -164.1081 154.2283 -30.9828 -172.6164 12.6014 -34.5968 150.621 178.0818 3.5762 -5.162 168.8724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 126 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 21 21 21 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= 4465 NPrTT= 21580 LenC2= 4203 LenP2D= 13865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.69D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00249 0.00631 0.00852 0.00923 0.01209 0.01389 0.01609 0.02308 0.02882 0.03044 0.03467 0.04502 0.07594 0.08378 0.09019 0.09829 0.11193 0.11351 0.12399 0.13911 0.14398 0.15217 0.15815 0.16037 0.16196 0.16252 0.16981 0.17040 0.19812 0.21626 0.23657 0.24377 0.25394 0.25513 0.26130 0.26656 0.29941 0.32864 0.33017 0.33139 0.33891 0.35039 0.39230 0.42325 0.44577 0.44788 0.44942 0.45084 0.45603 0.46220 0.46699 0.48382 0.55367 0.69888 0.72535 1.13472 RFO step: Lambda=-1.11902049D-07. 1 2 3 0.00190507 0.00000410 0.00000000 0.00000146 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.64779 3.48734 3.52492 3.62467 2.70076 2.78619 2.61899 1.92523 1.92543 2.61788 1.92392 1.92037 2.48134 1.96063 2.44069 1.95636 2.07683 2.08711 2.08238 2.09099 1.75328 1.78720 2.02382 2.10778 2.09774 2.06705 2.05367 2.11955 2.09620 2.00622 2.07704 2.01904 1.81381 1.81855 1.85141 1.98449 1.97281 1.95580 1.82504 1.93182 1.87723 1.93493 1.93556 1.94773 2.09625 2.23899 1.88068 2.25980 2.14156 1.84538 -2.41606 -0.34629 2.71670 -0.44540 -1.71755 2.53746 0.45217 2.89372 -0.29928 -1.42480 2.85803 0.67921 2.35647 -1.93033 0.18849 -0.11422 3.04997 2.86890 -0.25009 3.07261 -0.02184 -0.24638 2.94236 3.05358 -0.11230 0.04393 3.12734 0.00002 0.00007 0.00004 -0.00002 0.00001 0.00004 0.00001 0.00003 0.00001 0.00006 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00017 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00007 -0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00010 -0.00017 -0.00010 -0.00003 0.00015 -0.00003 0.00001 0.00001 0.00005 0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00007 -0.00001 0.00000 0.00001 0.00002 0.00006 -0.00017 -0.00015 0.00003 0.00008 0.00003 -0.00001 -0.00008 -0.00008 -0.00003 -0.00004 -0.00001 -0.00005 0.00010 -0.00002 0.00005 -0.00008 -0.00006 0.00000 0.00002 0.00015 -0.00010 0.00000 0.00005 -0.00003 -0.00002 0.00006 -0.00004 -0.00001 -0.00011 -0.00017 -0.00024 -0.00105 -0.00101 0.00094 0.00079 0.00078 -0.00049 -0.00027 -0.00044 -0.00036 -0.00027 0.00128 0.00133 0.00137 -0.00034 -0.00038 0.00062 0.00058 0.00039 0.00019 -0.00072 -0.00092 -0.00010 -0.00005 -0.00028 -0.00004 -0.00009 0.00023 0.00034 -0.00041 0.00013 -0.00004 -0.00003 0.00003 0.00001 0.00011 0.00003 0.00002 -0.00005 0.00001 0.00010 0.00005 0.00001 0.00002 0.00001 -0.00005 -0.00015 -0.00022 0.00006 -0.00006 0.00005 0.00002 -0.00011 -0.00012 0.00000 0.00003 -0.00019 -0.00006 0.00003 0.00004 0.00008 -0.00005 -0.00004 -0.00008 0.00007 -0.00013 0.00007 -0.00005 0.00013 -0.00009 -0.00001 0.00010 0.00027 -0.00012 -0.00017 -0.00042 -0.00033 -0.00035 0.00025 0.00042 0.00091 0.00083 0.00069 -0.00158 -0.00208 0.00067 0.00062 0.00065 -0.00037 -0.00028 -0.00011 -0.00001 -0.00020 0.00004 -0.00016 -0.00062 -0.00016 -0.00205 -0.00159 0.00007 0.00028 -0.00061 -0.00117 -0.00005 0.00013 0.00017 -0.00051 0.00010 0.00011 -0.00006 0.00004 0.00002 0.00016 0.00006 0.00005 -0.00002 0.00000 0.00008 0.00012 0.00000 0.00002 0.00002 -0.00003 -0.00009 -0.00039 -0.00009 -0.00003 0.00013 0.00004 -0.00012 -0.00021 -0.00008 0.00000 -0.00023 -0.00007 -0.00003 0.00014 0.00005 0.00000 -0.00012 -0.00014 0.00007 -0.00011 0.00022 -0.00015 0.00013 -0.00004 -0.00004 0.00009 0.00033 -0.00016 -0.00018 -0.00052 -0.00051 -0.00059 -0.00080 -0.00059 0.00185 0.00161 0.00148 -0.00207 -0.00235 0.00023 0.00026 0.00037 0.00091 0.00105 0.00126 -0.00035 -0.00058 0.00066 0.00042 -0.00023 0.00003 -0.00277 -0.00251 -0.00003 0.00022 -0.00089 -0.00120 3.64774 3.48747 3.52508 3.62416 2.70086 2.78630 2.61893 1.92527 1.92545 2.61804 1.92398 1.92042 2.48132 1.96063 2.44077 1.95647 2.07682 2.08713 2.08240 2.09096 1.75320 1.78681 2.02373 2.10774 2.09787 2.06709 2.05355 2.11935 2.09612 2.00622 2.07682 2.01897 1.81378 1.81869 1.85146 1.98449 1.97269 1.95566 1.82511 1.93171 1.87745 1.93478 1.93569 1.94769 2.09620 2.23908 1.88101 2.25964 2.14137 1.84485 -2.41657 -0.34688 2.71590 -0.44598 -1.71570 2.53908 0.45364 2.89165 -0.30163 -1.42456 2.85830 0.67958 2.35738 -1.92928 0.18975 -0.11457 3.04939 2.86956 -0.24967 3.07238 -0.02181 -0.24915 2.93985 3.05356 -0.11207 0.04304 3.12614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000030 0.006364 0.001906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.617819e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 8 10 9 11 8 9 10 16 17 11 18 19 10 20 11 21 12 13 14 15 1.9303 1.8454 1.8653 1.9181 1.4292 1.4744 1.3859 1.0188 1.0189 1.3853 1.0181 1.0162 1.3131 1.0375 1.2916 1.0353 1.099 1.1045 1.1019 1.1065 -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 = 0.0001|-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 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 8 9 8 10 10 16 11 11 18 10 11 1 1 1 3 3 12 2 2 2 3 3 14 1 1 4 2 2 5 1 2 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 11 9 16 17 17 18 19 19 20 21 3 12 13 12 13 13 3 14 15 14 15 15 4 6 6 5 7 7 100.4557 102.3989 115.9565 120.7666 120.1919 118.4334 117.6666 121.4415 120.1033 114.9479 119.0057 115.6825 103.9234 104.1951 106.0779 113.7028 113.0337 112.059 104.5672 110.6851 107.5572 110.8633 110.8997 111.5968 120.1061 128.2848 107.7548 129.4769 122.7022 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 10 10 10 8 8 11 11 11 9 9 9 9 9 8 8 8 16 16 17 17 18 18 19 19 20 20 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 8 8 8 10 10 9 9 9 11 11 8 8 8 9 9 9 10 10 10 10 11 11 11 11 10 10 11 3 12 13 4 6 3 14 15 5 7 1 12 13 2 14 15 1 6 1 6 2 7 2 7 1 4 2 105.7324 -138.43 -19.8411 155.6554 -25.5194 -98.4081 145.3859 25.9073 165.7977 -17.1474 -81.6349 163.7531 38.9157 135.016 -110.5999 10.7997 -6.5444 174.7504 164.376 -14.3292 176.0475 -1.2512 -14.1167 168.5847 174.9575 -6.4342 2.5171 -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 0 184.19899999999996 AuxInfo=1/0/N:8,9,10,11,6,4,7,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(10,11)/CRV:3.3,4.3,5.2,7.2/rA:21SSONNN2N2CCC3C3HHHHHHHHHH/rB:;;;;;;s1s3;s2s3;s1s4s6;s2s5s7;s8;s8;s9;s9;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.202479 0.000000 2.648279 2.576470 0.000000 2.654800 5.188039 4.743503 0.000000 3.220630 2.657275 3.222892 4.127938 0.000000 2.653564 4.387875 3.585065 2.449759 4.612792 0.000000 3.720426 2.773607 4.011452 3.202008 2.371226 3.589775 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-0.00543 -0.03038 -0.02142 0.02365 -0.01966 -0.02662 0.00529 -0.00937 0.02280 -0.02025 -0.01415 -0.00002 -0.00001 -0.00006 0.00006 -0.00018 0.00007 0.00010 0.00006 -0.00015 -0.00006 0.00006 -0.00020 -0.00010 0.00002 0.00004 0.00012 0.00000 0.00010 -0.00015 0.00135 0.01257 0.05343 -0.00329 0.10527 0.02210 -0.02409 -0.03231 0.05192 -0.15432 -0.02726 -0.05009 0.09501 0.02626 0.00970 -0.04748 -0.17404 -0.02832 -0.01672 0.01111 0.00598 0.03853 -0.00969 -0.00900 0.01014 0.01005 -0.05975 -0.03260 0.01484 -0.04151 -0.00058 -0.06855 -0.01503 -0.00108 -0.01462 0.02621 -0.06632 0.01192 0.06063 0.04418 -0.05827 -0.04259 -0.02117 0.03486 0.04642 -0.00781 -0.03885 -0.01635 -0.04363 -0.05798 0.03466 -0.06695 -0.05348 0.07242 -0.03299 0.01089 0.00726 -0.03111 -0.07683 -0.01214 0.00613 0.00393 0.01900 -0.05633 -0.08515 0.00731 -0.11873 0.05174 0.02218 -0.02348 0.02335 -0.03474 0.02352 0.11618 -0.11826 0.02494 -0.14734 -0.07937 0.09991 -0.04694 -0.01713 -0.00591 -0.01219 -0.07018 -0.01554 -0.03788 0.19001 0.12878 0.16648 0.02140 0.13963 -0.24046 -0.38968 -0.81166 -0.38494 -0.38956 0.24471 0.52554 -0.11828 -0.21087 -0.07934 -0.06093 0.11818 -0.03550 -0.26245 -0.04161 -0.61987 0.18253 0.02366 -0.00669 0.00075 0.00544 -0.02224 0.01035 0.01933 0.00752 0.00295 -0.00594 -0.00004 -0.00756 0.00325 -0.00749 0.00501 -0.01539 0.00512 0.00345 0.00168 -0.00004 0.00012 0.00020 0.00018 0.00058 0.00012 0.00070 -0.00101 0.00004 0.00039 0.00026 -0.00056 0.00177 0.00064 0.00001 -0.00064 -0.00013 0.00079 0.00076 -0.00199 0.00266 -0.00517 0.00174 0.01470 -0.00021 0.00566 -0.00271 0.00998 -0.09899 -0.01870 -0.03653 0.07457 0.02008 0.00497 -0.03232 -0.13951 -0.00798 -0.02707 0.01117 0.01296 0.03906 -0.01679 -0.00801 -0.00137 0.01540 -0.08859 -0.06239 0.00947 -0.06513 -0.00623 -0.06640 -0.04815 -0.03829 -0.08522 0.19064 -0.31903 0.05968 0.56705 0.33148 -0.31506 -0.95632 -0.29329 0.33963 0.85194 0.01273 -0.73355 -0.10971 -0.43841 -0.47853 -0.07819 0.04146 0.18346 1.13942 0.78136 -0.13725 0.00068 -0.28488 -0.20858 0.18778 -0.11677 0.01287 -0.48941 -0.30463 -0.24466 0.10613 -0.23311 -0.28117 -0.16231 0.30291 -0.37853 -0.27789 0.01481 0.15489 -0.47819 -0.12679 -0.04339 -0.27676 0.13187 0.14850 -0.34037 -0.44577 0.47813 -0.12754 -2.09372 0.73066 -0.07728 0.16217 -0.91867 -0.52272 -0.22294 0.32109 0.77120 0.89060 0.48197 0.28387 -0.13617 -0.56105 0.06853 0.06826 0.09263 -0.12004 -0.03532 -0.30051 0.57744 0.02998 0.53066 -0.27912 -0.03903 0.01890 -0.10595 0.00938 0.00397 -0.09230 -0.05890 0.11565 0.02040 0.03345 -0.02681 0.00748 -0.03330 0.00754 -0.00895 0.00446 -0.01563 -0.01344 0.02431 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 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 20 H 1S 2S 21 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|20 H 1S|2S|21 H 1S|2S 0.74102 1.22738 0.97712 1.00825 1.07746 0.80770 1.80951 1.79157 1.79663 0.20913 0.21146 0.21103 0.84152 0.61913 0.67936 0.91226 0.34498 0.53516 0.74104 1.22736 0.97742 1.00818 1.07799 0.81765 1.79570 1.79358 1.80787 0.21148 0.21129 0.20928 0.66319 0.64277 0.82315 0.53472 0.39149 0.83713 1.13234 0.85940 0.94441 0.86164 1.01592 1.33055 1.09795 0.17800 0.48261 0.29051 1.15922 0.83117 0.83473 0.73340 1.19600 0.93121 0.98581 0.52668 0.14782 0.18048 1.15924 0.83116 0.83984 0.71377 1.15815 1.00810 0.94631 0.48113 0.18793 0.15085 1.15959 0.83066 0.86642 0.73168 0.95924 1.11126 0.91702 0.37113 0.36322 0.02283 1.15959 0.83066 0.87108 0.71696 0.96220 1.03687 0.98139 0.34963 0.29463 0.07260 1.17441 0.81419 0.74603 0.74742 0.74593 0.85459 0.99955 0.07815 0.14581 0.25177 1.17438 0.81416 0.73918 0.77380 0.88037 0.93453 0.79108 0.13498 0.22326 0.11112 1.17449 0.81431 0.77801 0.38079 0.77869 0.84459 0.90608 0.21616 0.15516 0.08305 1.17454 0.81426 0.77124 0.44306 0.78782 0.87245 0.85592 0.20379 0.21450 0.10417 0.50784 0.21786 0.50152 0.21219 0.51085 0.21382 0.50187 0.19307 0.49739 0.19337 0.49664 0.19485 0.49831 0.20395 0.48881 0.17483 0.50477 0.25591 0.50339 0.24402 -1.6931 -0.7572 0.9050 2.0637 -94.5576 -72.7334 -71.7541 1.9055 0.2775 -0.9691 -14.8759 6.9483 7.9276 1.9055 0.2775 -0.9691 -40.6298 -13.2768 21.5785 -31.4122 -0.4453 16.0966 -13.1483 -17.0075 14.1283 6.0588 -1556.3167 -853.5779 -433.4185 -100.9269 -19.3422 -42.4743 4.8008 -42.5120 -14.6194 -386.3229 -320.2237 -187.7641 -17.9856 15.1688 -11.9059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.19899999999996 AuxInfo=1/0/N:8,9,10,11,6,4,7,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(10,11)/CRV:3.3,4.3,5.2,7.2/rA:21SSONNN2N2CCC3C3HHHHHHHHHH/rB:;;;;;;s1s3;s2s3;s1s4s6;s2s5s7;s8;s8;s9;s9;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.499886 0.000000 2.856563 2.778293 0.000000 2.684972 6.147975 5.120800 0.000000 5.165513 2.686778 4.831285 6.166866 0.000000 2.749664 4.547952 3.678819 2.428967 5.356474 0.000000 3.760472 2.914999 4.062739 4.133135 2.349590 3.149599 0.000000 1.930328 3.952845 1.429180 4.128298 5.595386 3.024781 4.349274 0.000000 3.547824 1.865306 1.474388 5.243155 4.151287 3.337232 3.271058 2.461899 0.000000 1.845420 4.950334 3.813249 1.385910 5.423169 1.313068 3.367697 2.902527 3.887344 0.000000 4.162012 1.918094 3.760208 5.166676 1.385320 4.048078 1.291558 4.438052 2.948711 4.258954 0.000000 2.440274 4.749070 2.029867 4.765878 6.418074 4.000670 5.357135 1.099010 3.349571 3.705019 5.361743 0.000000 2.447772 4.387808 2.128714 3.942363 6.095895 2.477001 4.520027 1.104451 2.652667 2.686247 4.813076 1.837795 0.000000 4.501423 2.393245 2.090052 6.126100 4.937158 4.018238 4.178258 3.101826 1.101949 4.748142 3.802645 3.842882 3.091296 0.000000 3.247407 2.482305 2.135462 4.419693 4.222813 2.325135 2.736008 2.515970 1.106505 3.079098 2.865412 3.573823 2.374253 1.818951 0.000000 2.723044 6.635989 5.464828 1.018789 6.522367 3.320732 4.717281 4.409513 5.803363 2.098386 5.646332 4.862962 4.406678 6.737481 5.105676 0.000000 3.643375 6.649112 5.891068 1.018895 6.488861 2.726372 4.345184 4.973121 5.812381 2.092648 5.515427 5.683078 4.660660 6.648970 4.879047 1.750593 0.000000 5.547810 3.661218 5.644953 6.185890 1.018093 5.674758 2.562630 6.251344 4.989742 5.648982 2.065281 7.087723 6.715201 5.821069 4.903542 6.502939 6.401787 0.000000 5.640480 2.695984 4.959981 6.956910 1.016215 6.097790 3.257151 5.895806 4.389833 6.145016 2.102495 6.614296 6.505376 5.082186 4.698654 7.252268 7.361156 1.762679 0.000000 3.686262 5.318677 4.662028 2.615968 5.958085 1.037519 3.640609 4.009616 4.176166 1.987421 4.684432 4.949579 3.329134 4.736890 3.097666 3.616661 2.524636 6.171873 6.775915 0.000000 3.333081 3.067836 3.636139 3.590853 3.278902 2.177422 1.035260 3.737857 2.813649 2.648738 2.009129 4.804940 3.706818 3.678128 2.005582 4.314504 3.810906 3.590839 4.101941 2.688109 0.000000 1.0833458 0.5474381 0.4343263 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 21580 LenC2= 4093 LenP2D= 13184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.11D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1247.72689279791 -1247.56688918604 0.160003611872 -1247.90131150044 -0.334422314393 -1247.86823708661 0.033074413823 -1247.98218800436 -0.113950917746 -1247.98807036470 -0.005882360339 -1247.98869340289 -0.000623038197 -1247.98887030691 -0.000176904015 -1247.98889085160 -0.000020544695 -1247.98935477576 -0.000463924152 -1247.98935592824 -0.000001152479 -1247.98935589432 0.000000033914 -1247.98935612284 -0.000000228522 -1247.98935613206 -0.000000009213 -1247.98935613617 -0.000000004113 -1247.98935613625 -0.000000000083 -1247.98935613627 -0.000000000021 -1247.98935613629 -0.000000000021 -1247.98935614 18 1.244479443364e+03 -4.704507653086e+03 1.334529606099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.66122229e-01 -2.97896185e-01 3.56072560e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 8 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019024526 -0.007090372 -0.033575569 0.041070515 0.007291231 0.016203095 0.003761125 0.021021058 -0.008832236 0.004591099 0.006722465 0.005961545 -0.004913727 -0.000771608 0.004558584 0.004576911 0.015948653 0.011196562 -0.012618179 -0.025404737 -0.013428953 -0.007395802 0.015292240 -0.004442493 -0.000981824 0.008012730 0.009699749 -0.008701039 -0.016289841 0.001454542 0.003704840 0.000837967 -0.011070618 -0.006699603 -0.006062666 0.003505991 -0.002405858 -0.004726721 -0.001218067 0.004101741 -0.004991177 0.004640689 -0.002182336 -0.001163838 -0.002704470 -0.000133128 0.001614354 -0.009040431 -0.002395170 -0.001943526 0.008011801 -0.000642731 -0.009832356 -0.000963762 0.005449713 0.005104559 0.001360780 -0.003352221 -0.010933592 0.008185834 0.004190202 0.007365177 0.010497427 0.041070515 0.010874784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1248.01737495945 -1248.01739974756 -0.000024788110 -1248.01739723747 0.000002510084 -1248.01740040437 -0.000003166898 -1248.01740045397 -0.000000049596 -1248.01740047792 -0.000000023950 -1248.01740047864 -0.000000000723 -1248.01740047875 -0.000000000115 -1248.01740047879 -0.000000000034 -1248.01740047876 0.000000000030 -1248.01740048 10 1.243821929665e+03 -4.596557901276e+03 1.281175916475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.090769 -88.075732 -18.781965 -14.037455 -14.006215 -13.987787 -13.956136 -10.012612 -9.985499 -9.977675 -9.964658 -7.692377 -7.677125 -5.715605 -5.710224 -5.702144 -5.700302 -5.695293 -5.686717 -0.954429 -0.888157 -0.858013 -0.798793 -0.770571 -0.717520 -0.689994 -0.620638 -0.575484 -0.537817 -0.526361 -0.502422 -0.487194 -0.481610 -0.446587 -0.436867 -0.418428 -0.405127 -0.374448 -0.364224 -0.351083 -0.326049 -0.314565 -0.301432 -0.276966 -0.236622 -0.227913 -0.225612 -0.211024 -0.201129 -0.195995 -0.189403 -0.029149 -0.005928 0.001724 0.007037 0.014383 0.024450 0.052740 0.062756 0.085557 0.096556 0.106957 0.114737 0.132471 0.144782 0.147733 0.154347 0.186926 0.218855 0.222297 0.237193 0.257446 0.284216 0.301001 0.302910 0.308450 0.311730 0.336754 0.350568 0.356095 0.365349 0.374519 0.401646 0.426594 0.440824 0.462240 0.477201 0.484852 0.494531 0.512906 0.529557 0.541236 0.547883 0.551007 0.578701 0.590949 0.621594 0.627821 0.648947 0.669632 0.678908 0.727802 0.755005 0.778198 0.792196 0.810875 0.817206 0.845332 0.875766 0.899726 0.913919 0.935882 0.938534 0.961036 1.006508 1.041585 1.075565 1.097332 1.110619 1.151137 1.240640 1.279222 1.286833 1.342362 1.418577 1.440457 1.662524 5.130875 5.142073 5.144184 5.150370 5.210350 5.238884 7.373061 7.386986 22.382765 22.397697 22.467128 22.532132 31.421344 31.444512 31.504278 31.547374 41.493356 191.613166 191.628662 121.096033 121.096106 29.117507 22.046751 22.046953 22.048259 22.047006 15.960234 15.960974 15.959235 15.958324 18.391772 18.392103 17.451877 17.460304 17.471628 17.452046 17.460376 17.472185 2.514655 1.903561 1.925077 2.043254 2.038398 1.909591 2.141905 1.941774 1.711856 1.863542 1.706053 1.438444 1.452550 1.560083 1.517000 1.251559 1.600443 1.491383 1.537200 1.530806 1.436542 1.337441 1.903565 1.861089 2.094029 1.823963 1.814013 2.105430 2.016908 1.914208 1.834038 1.800936 1.930917 1.997693 1.992824 2.194301 2.232725 2.169223 1.529453 2.147780 1.562957 1.455672 1.397003 1.702996 1.403445 1.460801 1.493374 1.432524 1.633186 1.582304 1.456704 1.535097 1.189008 1.694361 1.565761 1.377829 1.769177 1.455812 1.591762 1.487573 2.024448 1.562182 1.890352 1.789089 1.950892 2.702567 2.353641 2.393429 2.531888 2.342361 2.259440 2.430582 2.500751 2.556822 3.012919 2.248793 2.626122 2.595978 2.799194 2.429678 2.419281 2.574318 2.651098 2.606987 2.810119 2.657563 2.669300 2.813859 2.759479 2.725750 3.063055 2.978687 3.040330 3.173789 2.933892 2.852705 2.787568 2.802551 2.712069 2.731807 2.911290 2.834998 3.250051 3.387340 3.102260 3.662563 3.720086 5.159481 13.857293 13.844123 13.869474 13.879145 13.879133 13.883306 29.720912 29.723237 57.399077 57.399741 57.388375 57.395003 80.072840 80.071830 80.069617 80.068406 105.848909 495.156812 495.157382 1.243821929665D+03 PT4284S 2017-11-29T13:16:36.000+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 S S O N N N N C C C C H H H H H H H H H H 0.199329 0.228720 -0.193328 -0.526527 -0.476477 -0.333054 -0.275623 -0.557855 -0.576860 -0.131334 -0.241739 0.274302 0.286293 0.275329 0.305062 0.309232 0.308515 0.297740 0.336361 0.239320 0.252593 0.00000 -13.98779 -13.95614 -10.01261 -9.98550 -9.97767 -9.96466 -7.69238 -7.67712 -5.71560 -5.71022 -5.70214 -5.70030 -5.69529 -5.68672 -0.95443 -0.88816 -0.85801 -0.79879 -0.77057 -0.71752 -0.68999 -0.62064 -0.57548 -0.53782 -0.52636 -0.50242 -0.48719 -0.48161 -0.44659 -0.43687 -0.41843 -0.40513 -0.37445 -0.36422 -0.35108 -0.32605 -0.31456 -0.30143 -0.27697 -0.23662 -0.22791 -0.22561 -0.21102 -0.20113 -0.19600 -0.18940 -0.02915 -0.00593 0.00172 0.00704 0.01438 0.02445 0.05274 0.06276 0.08556 0.09656 0.10696 0.11474 0.13247 0.14478 0.14773 0.15435 0.18693 0.21885 0.22230 0.23719 0.25745 0.28422 0.30100 0.30291 0.30845 0.31173 0.33675 0.35057 0.35610 0.36535 0.37452 0.40165 0.42659 0.44082 0.46224 0.47720 0.48485 0.49453 0.51291 0.52956 0.54124 0.54788 0.55101 0.57870 0.59095 0.62159 0.62782 0.64895 0.66963 0.67891 0.72780 0.75501 0.77820 0.79220 0.81087 0.81721 0.84533 0.87577 0.89973 0.91392 0.93588 0.93853 0.96104 1.00651 1.04158 1.07557 1.09733 1.11062 1.15114 1.24064 1.27922 1.28683 1.34236 1.41858 1.44046 1.66252 5.13088 5.14207 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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 20 H 1S 2S 21 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|20 H 1S|2S|21 H 1S|2S 0.74108 1.22730 0.97810 1.00803 1.08618 0.83639 1.80889 1.79094 1.79511 0.20932 0.21185 0.21164 0.83203 0.60588 0.65391 0.90591 0.37186 0.54133 0.74107 1.22731 0.97801 1.00813 1.08581 0.81459 1.79729 1.79179 1.80584 0.21127 0.21190 0.21003 0.68180 0.61374 0.79056 0.60394 0.46047 0.81658 1.13242 0.85934 0.95177 0.87853 0.95573 1.22698 1.22453 0.12566 0.40922 0.41001 1.15910 0.83136 0.82236 0.70831 1.09517 0.99892 1.05056 0.37535 0.23073 0.30709 1.15908 0.83141 0.82160 0.71171 1.09829 0.98804 1.06325 0.38022 0.20597 0.33182 1.15971 0.83057 0.86946 0.77792 1.00753 1.03536 0.90639 0.36572 0.35338 0.07934 1.15966 0.83058 0.87608 0.73323 0.94030 1.06138 0.96003 0.19830 0.33126 0.21249 1.17450 0.81420 0.74599 0.74524 0.75705 0.83946 0.96027 0.09357 0.18021 0.19850 1.17444 0.81416 0.73628 0.79951 0.79678 0.94829 0.83239 0.10143 0.19864 0.15222 1.17455 0.81440 0.77647 0.38831 0.79529 0.82566 0.87972 0.18799 0.16038 0.08761 1.17467 0.81438 0.78096 0.39272 0.82813 0.83213 0.81451 0.08304 0.23493 0.13773 0.51163 0.21873 0.50428 0.21819 0.51090 0.21926 0.49907 0.19654 0.48818 0.17618 0.49074 0.18673 0.48795 0.18499 0.49084 0.18216 0.49922 0.26143 0.48599 0.24115 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O N N N N C C C C H H H H H H H H H H 0.184249 0.149872 -0.174187 -0.578957 -0.591388 -0.385372 -0.303324 -0.509001 -0.554147 -0.090370 -0.093180 0.269637 0.277526 0.269839 0.304386 0.335636 0.322530 0.327059 0.326998 0.239344 0.272851 0.00000 -1.22880712e+00 -9.57660969e-01 3.71430850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1233 -2.4341 0.9441 4.0708 -69.9794 -75.0895 -75.2630 4.4598 -7.3600 2.9902 3.4646 -1.6455 -1.8191 4.4598 -7.3600 2.9902 -38.9324 -63.5262 44.5607 -43.1171 -50.4118 -16.8643 5.9643 -28.9633 24.5708 20.3391 -1969.0316 -959.3487 -400.1695 -50.9415 49.1143 -46.3467 25.3007 85.3936 5.8146 -396.7199 -333.3350 -203.2931 42.4304 25.8857 -34.0495 0 -1248.0174005 3.279E-9 2.958E-5 2.5758125,-1.2233878,-1.3524248,3.3157702,-5.4720141,2.2231355 C01 [X(C4H10N4O1S2)] -1.2288071 -0.957661 0.3714308 @ 0.000010346 0.000030771 -0.000069919 0.000045736 -0.000007244 -0.000037274 -0.000005919 0.000008177 -0.000014676 0.000000168 -0.000009821 0.000025044 0.000040309 -0.000039671 -0.000026035 -0.000014492 0.000016520 -0.000040736 0.000005203 0.000012078 -0.000065350 -0.000011555 0.000007140 -0.000003752 0.000001734 -0.000029024 0.000109142 0.000028865 -0.000036670 0.000079187 -0.000046069 0.000044261 0.000030410 -0.000001619 0.000005625 0.000025999 0.000005455 0.000015500 0.000016925 -0.000004989 -0.000005569 0.000004043 0.000011034 -0.000014967 -0.000015901 -0.000018129 0.000027212 -0.000026860 -0.000006038 -0.000012295 -0.000002152 -0.000017001 -0.000019302 -0.000010867 -0.000005650 0.000017031 -0.000021974 -0.000003174 -0.000016640 0.000003873 -0.000014216 0.000006887 0.000040873 184.19899999999996 AuxInfo=1/0/N:8,9,10,11,6,4,7,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(10,11)/CRV:3.3,4.3,5.2,7.2/rA:21SSONNN2N2CCC3C3HHHHHHHHHH/rB:;;;;;;s1s3;s2s3;s1s4s6;s2s5s7;s8;s8;s9;s9;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000218211 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C4H10N4OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.19899999999996 0 1 AuxInfo=1/0/N:8,9,10,11,6,4,7,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(10,11)/CRV:3.3,4.3,5.2,7.2/rA:21SSONNN2N2CCC3C3HHHHHHHHHH/rB:;;;;;;s1s3;s2s3;s1s4s6;s2s5s7;s8;s8;s9;s9;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32416.inp" -scrdir="/scratch/" chk=000218211-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 000218211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000197 0.000059 0.102483 0.037611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.112927e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.5426466656 146 328 146 51 51 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 21 21 21 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 0 184.19899999999996 AuxInfo=1/0/N:8,9,10,11,6,4,7,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(10,11)/CRV:3.3,4.3,5.2,7.2/rA:21SSONNN2N2CCC3C3HHHHHHHHHH/rB:;;;;;;s1s3;s2s3;s1s4s6;s2s5s7;s8;s8;s9;s9;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.499886 0.000000 2.856564 2.778293 0.000000 2.684972 6.147974 5.120801 0.000000 5.165513 2.686778 4.831286 6.166866 0.000000 2.749664 4.547951 3.678819 2.428967 5.356473 0.000000 3.760472 2.914999 4.062739 4.133135 2.349589 3.149599 0.000000 1.930328 3.952845 1.429181 4.128297 5.595386 3.024781 4.349273 0.000000 3.547825 1.865306 1.474389 5.243155 4.151288 3.337232 3.271059 2.461899 0.000000 1.845420 4.950334 3.813249 1.385910 5.423169 1.313068 3.367698 2.902527 3.887344 0.000000 4.162012 1.918094 3.760208 5.166676 1.385320 4.048077 1.291558 4.438052 2.948711 4.258954 0.000000 2.440274 4.749070 2.029867 4.765878 6.418074 4.000669 5.357135 1.099011 3.349571 3.705019 5.361743 0.000000 2.447773 4.387809 2.128715 3.942363 6.095895 2.477001 4.520028 1.104451 2.652667 2.686247 4.813077 1.837795 0.000000 4.501423 2.393245 2.090053 6.126100 4.937158 4.018238 4.178258 3.101826 1.101949 4.748142 3.802645 3.842882 3.091297 0.000000 3.247407 2.482305 2.135463 4.419692 4.222813 2.325134 2.736008 2.515970 1.106505 3.079098 2.865412 3.573823 2.374253 1.818951 0.000000 2.723043 6.635989 5.464828 1.018788 6.522367 3.320732 4.717281 4.409512 5.803363 2.098385 5.646332 4.862962 4.406678 6.737480 5.105675 0.000000 3.643374 6.649112 5.891069 1.018896 6.488861 2.726372 4.345185 4.973120 5.812381 2.092648 5.515427 5.683078 4.660660 6.648970 4.879047 1.750593 0.000000 5.547810 3.661217 5.644953 6.185890 1.018093 5.674757 2.562630 6.251344 4.989742 5.648983 2.065281 7.087723 6.715202 5.821068 4.903542 6.502939 6.401787 0.000000 5.640480 2.695984 4.959981 6.956909 1.016215 6.097790 3.257151 5.895805 4.389834 6.145016 2.102495 6.614296 6.505376 5.082186 4.698654 7.252268 7.361156 1.762679 0.000000 3.686263 5.318676 4.662028 2.615968 5.958085 1.037520 3.640609 4.009616 4.176166 1.987421 4.684432 4.949579 3.329134 4.736890 3.097666 3.616661 2.524636 6.171873 6.775915 0.000000 3.333081 3.067836 3.636139 3.590853 3.278902 2.177422 1.035260 3.737856 2.813649 2.648738 2.009128 4.804940 3.706819 3.678129 2.005582 4.314504 3.810907 3.590838 4.101940 2.688109 0.000000 C4H10N4OS2 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 0 184.19899999999996 AuxInfo=1/0/N:8,9,10,11,6,4,7,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(10,11)/CRV:3.3,4.3,5.2,7.2/rA:21SSONNN2N2CCC3C3HHHHHHHHHH/rB:;;;;;;s1s3;s2s3;s1s4s6;s2s5s7;s8;s8;s9;s9;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0833458 0.5474380 0.4343263 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= 4465 NPrTT= 21580 LenC2= 4093 LenP2D= 13184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.11D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1247.74784476262 -1247.40198953612 0.345855226503 -1247.92487296321 -0.522883427096 -1247.93264031499 -0.007767351775 -1248.00607989617 -0.073439581181 -1248.01540027689 -0.009320380723 -1248.01718001865 -0.001779741755 -1248.01726021293 -0.000080194287 -1248.01728683332 -0.000026620388 -1248.01740636320 -0.000119529881 -1248.01740596970 0.000000393506 -1248.01740657211 -0.000000602412 -1248.01740661884 -0.000000046726 -1248.01740666429 -0.000000045452 -1248.01740666481 -0.000000000518 -1248.01740666493 -0.000000000129 -1248.01740666493 0.000000000008 -1248.01740666495 -0.000000000020 -1248.01740666 18 1.243821871563e+03 -4.596557683792e+03 1.281175758898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177097. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.34D-15 1.52D-09 XBig12= 1.89D+02 5.50D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.34D-15 1.52D-09 XBig12= 7.93D+01 1.59D+00. 63 vectors produced by pass 2 Test12= 7.34D-15 1.52D-09 XBig12= 5.44D-01 1.29D-01. 63 vectors produced by pass 3 Test12= 7.34D-15 1.52D-09 XBig12= 3.87D-04 2.96D-03. 47 vectors produced by pass 4 Test12= 7.34D-15 1.52D-09 XBig12= 7.08D-08 3.06D-05. 5 vectors produced by pass 5 Test12= 7.34D-15 1.52D-09 XBig12= 5.75D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 7.34D-15 1.52D-09 XBig12= 1.02D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 306 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.247 15.173 122.763 -4.868 3.165 89.760 218.523 56.621 234.596 -9.553 7.045 182.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT685.900S 2017-11-29T13:20:09.000+01:00 -88.09079 -88.07573 -18.78196 -14.03746 -14.00621 -13.98779 -13.95614 -10.01261 -9.98550 -9.97768 -9.96465 -7.69239 -7.67712 -5.71562 -5.71024 -5.70216 -5.70030 -5.69529 -5.68671 -0.95443 -0.88816 -0.85801 -0.79879 -0.77057 -0.71752 -0.69000 -0.62064 -0.57548 -0.53782 -0.52636 -0.50242 -0.48719 -0.48161 -0.44659 -0.43687 -0.41843 -0.40513 -0.37445 -0.36422 -0.35109 -0.32605 -0.31456 -0.30143 -0.27697 -0.23663 -0.22792 -0.22562 -0.21103 -0.20113 -0.19599 -0.18940 -0.02915 -0.00593 0.00173 0.00704 0.01439 0.02446 0.05273 0.06277 0.08556 0.09656 0.10696 0.11475 0.13248 0.14478 0.14773 0.15434 0.18692 0.21885 0.22227 0.23718 0.25746 0.28425 0.30099 0.30289 0.30847 0.31173 0.33675 0.35058 0.35611 0.36536 0.37453 0.40166 0.42660 0.44082 0.46224 0.47721 0.48486 0.49455 0.51291 0.52958 0.54125 0.54788 0.55101 0.57869 0.59094 0.62156 0.62780 0.64894 0.66963 0.67891 0.72782 0.75501 0.77822 0.79221 0.81085 0.81720 0.84534 0.87574 0.89973 0.91393 0.93588 0.93854 0.96104 1.00650 1.04158 1.07555 1.09734 1.11062 1.15114 1.24065 1.27921 1.28682 1.34235 1.41858 1.44049 1.66252 5.13086 5.14207 5.14417 5.15038 5.21033 5.23891 7.37304 7.38699 22.38276 22.39770 22.46713 22.53214 31.42134 31.44451 31.50427 31.54737 41.49336 191.61315 191.62867 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 S S O N N N N C C C C H H H H H H H H H H 0.184202 0.149815 -0.174215 -0.578960 -0.591356 -0.385371 -0.303327 -0.509030 -0.553952 -0.090329 -0.093209 0.269641 0.277509 0.269777 0.304359 0.335635 0.322535 0.327056 0.326998 0.239364 0.272859 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S O N N N N C C C C 0.184202 0.149815 -0.174215 0.079209 0.062697 -0.146007 -0.030469 0.038120 0.020185 -0.090329 -0.093209 0.00000 -1.40060777e+00 -7.53993325e-01 1.87290226e-01 1.26246632e+02 1.51729135e+01 1.22763174e+02 -4.86766433e+00 3.16526592e+00 8.97598977e+01 -15.5369 -8.1358 -0.0029 -0.0019 -0.0010 9.1399 18.8706 32.7237 60.9144 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 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