Gaussian 09 GINC-KIMIK2033 CBGUSER 000239462 EM64L-G09RevD.01 4-Feb-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 208.19549999999992 0 1 AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25SO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s4;s7;s8;s10s11;s9;s2s3s13;s3s4;s6;s6;s7;s8;s10;s11;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16640.inp" -scrdir="/scratch/" chk=000239462.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 000239462 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 15 6 9 14 14 15 24 9 15 6 7 8 16 17 10 18 11 19 13 12 20 12 21 22 14 23 25 1.8235 1.7482 1.2116 1.4635 1.3929 1.0232 1.3969 1.3292 1.4919 1.4044 1.4044 1.1089 1.1089 1.3971 1.0891 1.3971 1.0891 1.3659 1.3986 1.0891 1.3986 1.0891 1.0884 1.446 1.0913 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 14 14 15 9 6 6 7 1 1 1 5 5 16 5 5 10 5 5 11 1 1 4 7 7 12 8 8 12 10 10 11 9 9 14 2 2 3 3 3 4 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 15 24 24 15 7 8 8 5 16 17 16 17 17 10 18 18 11 19 19 4 13 13 12 20 20 12 21 21 11 22 22 14 23 23 3 13 13 4 25 25 105.1668 121.2758 117.6199 121.1043 117.9004 120.1737 120.1762 119.6502 103.8346 110.5485 110.558 113.2081 113.1929 105.6054 120.0223 120.1187 119.8586 120.0224 120.1199 119.8573 116.1423 120.3185 123.5392 120.219 119.8143 119.9667 120.2189 119.814 119.967 119.8668 120.0664 120.0667 120.6529 123.2786 116.0685 115.7788 130.4018 113.8194 122.8123 118.395 118.7927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 9 6 6 15 15 24 24 14 14 24 24 15 15 9 9 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 18 18 5 5 19 19 1 1 4 4 7 7 20 20 8 8 21 21 9 9 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 6 6 6 9 9 14 14 14 14 15 15 15 15 9 9 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 5 16 17 4 13 2 13 2 13 4 25 4 25 1 13 3 25 1 16 17 1 16 17 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 14 23 14 23 11 22 11 22 10 22 10 22 2 3 2 3 -179.9619 58.3205 -58.2573 -0.0098 179.9881 179.9988 -0.0008 0.0025 -179.997 -0.0058 179.9976 179.9903 -0.0063 179.9965 -0.0013 0.0068 -179.9966 89.7393 -150.3332 -30.1917 -90.3081 29.6195 149.761 179.7703 -0.4666 -0.1826 179.5805 -179.7676 0.4704 0.1853 -179.5767 0.0543 179.9643 -179.7094 0.2006 -0.0598 -179.9688 179.7028 -0.2062 179.997 -0.0003 -0.0053 179.9975 0.0721 179.9884 -179.8378 0.0786 -0.0693 -179.9857 179.8395 -0.0768 -179.9935 0.006 0.0039 -179.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5690 LenP2D= 18760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.06D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00821 0.01033 0.01205 0.01378 0.01566 0.01861 0.01972 0.02047 0.02054 0.02073 0.02084 0.02103 0.02107 0.02114 0.02118 0.02119 0.02135 0.02206 0.02580 0.04737 0.06375 0.09471 0.13753 0.15344 0.15518 0.16000 0.16000 0.16000 0.16001 0.16009 0.16030 0.16251 0.19153 0.22000 0.22003 0.22781 0.23491 0.24091 0.24425 0.24989 0.25075 0.26050 0.26643 0.31742 0.32714 0.32720 0.33428 0.34664 0.34914 0.34917 0.34917 0.34940 0.35000 0.35600 0.36282 0.38312 0.41541 0.41630 0.43885 0.45132 0.45430 0.45728 0.45907 0.46335 0.48589 0.52508 0.58230 0.90122 RFO step: Lambda=-1.48804350D-06. 1 2 3 0.00147558 0.00000199 0.00000000 0.00000190 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.63718 3.43465 2.39125 2.74021 2.59676 1.93775 2.64711 2.50763 2.85051 2.68201 2.68180 2.07782 2.07817 2.66882 2.07237 2.66906 2.07235 2.63508 2.67303 2.07041 2.67281 2.07044 2.07052 2.74501 2.06395 2.06981 1.76928 2.15060 2.01844 2.11414 2.03311 2.10406 2.10485 2.07427 1.89647 1.85439 1.85298 1.97533 1.97415 1.90263 2.10545 2.08406 2.09367 2.10530 2.08476 2.09313 2.04413 2.08562 2.15344 2.09590 2.09226 2.09502 2.09605 2.09223 2.09491 2.08938 2.09688 2.09692 2.10829 2.13052 2.04438 2.08559 2.23830 1.95927 2.16166 2.04718 2.07435 -3.13562 1.01683 -1.00712 -0.02005 3.12356 3.13954 0.00339 -0.00339 -3.13954 -0.00191 3.14014 3.14108 -0.00005 -3.13746 0.00202 -0.00094 3.14019 1.55900 -2.66880 -0.49392 -1.58513 0.47026 2.64514 3.13341 -0.00869 -0.00569 3.13539 -3.13341 0.00808 0.00569 -3.13600 0.00266 -3.13768 -3.13843 0.00442 -0.00266 3.13808 3.13904 -0.00341 3.13915 -0.00344 -0.00029 3.14030 0.00048 -3.14053 3.14081 -0.00020 -0.00048 3.14053 -3.14121 -0.00020 -3.13783 -0.00227 0.00471 3.14027 0.00004 -0.00016 -0.00023 0.00021 -0.00011 0.00002 0.00016 -0.00013 0.00013 0.00004 0.00004 -0.00002 -0.00001 0.00006 0.00003 0.00007 0.00003 0.00012 0.00006 0.00002 0.00006 0.00002 0.00003 0.00006 0.00004 0.00000 0.00011 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00009 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00012 -0.00001 -0.00011 0.00010 0.00002 -0.00012 0.00011 -0.00009 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00014 -0.00012 0.00016 -0.00010 0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00004 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00013 -0.00017 0.00011 -0.00052 0.00013 0.00020 -0.00008 0.00016 -0.00006 -0.00014 0.00001 -0.00002 -0.00002 0.00000 0.00007 0.00005 0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00016 -0.00002 0.00002 -0.00086 0.00020 -0.00016 -0.00003 -0.00025 -0.00005 -0.00001 0.00006 0.00007 0.00028 0.00028 -0.00031 -0.00031 0.00006 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00038 -0.00009 0.00047 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00026 0.00003 0.00024 0.00013 -0.00011 -0.00002 -0.00014 0.00031 -0.00017 -0.00017 -0.00001 -0.00034 0.00097 0.00073 0.00245 -0.00209 0.00306 -0.00148 0.00096 0.00087 0.00033 0.00024 -0.00083 -0.00058 0.00047 0.00057 0.00041 0.00063 0.00020 0.00051 0.00072 0.00030 -0.00028 -0.00007 -0.00037 -0.00017 0.00029 0.00006 0.00038 0.00016 0.00022 0.00017 0.00002 -0.00004 -0.00024 -0.00018 -0.00002 0.00004 -0.00046 -0.00028 -0.00072 -0.00053 -0.00008 -0.00007 -0.00002 -0.00001 0.00009 0.00008 0.00003 0.00002 -0.00311 0.00192 -0.00328 0.00175 0.00125 -0.00098 -0.00064 0.00054 -0.00018 0.00008 0.00035 -0.00018 -0.00003 0.00008 0.00005 -0.00008 -0.00004 0.00002 0.00005 0.00005 0.00005 0.00007 0.00007 0.00005 0.00005 0.00005 0.00004 0.00039 0.00006 -0.00006 0.00152 -0.00035 0.00032 0.00002 0.00054 0.00010 0.00001 -0.00011 -0.00047 -0.00042 -0.00050 0.00078 0.00080 -0.00035 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00051 0.00044 -0.00095 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00004 0.00065 0.00013 -0.00077 -0.00003 0.00020 -0.00016 0.00027 -0.00059 0.00032 0.00054 0.00011 0.00094 -0.00110 -0.00115 0.00139 -0.00091 0.00159 -0.00071 0.00021 0.00021 0.00000 0.00000 -0.00006 -0.00001 0.00030 0.00029 -0.00157 -0.00193 -0.00112 -0.00154 -0.00190 -0.00109 0.00063 0.00031 0.00060 0.00028 -0.00064 -0.00030 -0.00061 -0.00027 -0.00034 -0.00027 -0.00003 0.00005 0.00037 0.00029 0.00003 -0.00005 -0.00072 -0.00062 -0.00078 -0.00067 0.00009 0.00009 0.00001 0.00001 -0.00010 -0.00010 -0.00002 -0.00002 -0.00139 0.00115 -0.00149 0.00106 0.00073 -0.00085 -0.00044 0.00047 -0.00002 0.00003 0.00021 -0.00017 -0.00005 0.00007 0.00005 -0.00001 0.00001 0.00002 0.00002 0.00005 0.00003 0.00005 0.00006 0.00003 0.00005 0.00003 0.00003 0.00023 0.00004 -0.00004 0.00066 -0.00015 0.00016 -0.00001 0.00029 0.00005 0.00000 -0.00005 -0.00040 -0.00013 -0.00022 0.00047 0.00049 -0.00029 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00013 0.00035 -0.00047 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00038 0.00015 -0.00054 0.00010 0.00009 -0.00018 0.00013 -0.00027 0.00014 0.00037 0.00010 0.00060 -0.00013 -0.00042 0.00384 -0.00300 0.00464 -0.00219 0.00117 0.00108 0.00032 0.00024 -0.00090 -0.00060 0.00078 0.00086 -0.00116 -0.00131 -0.00092 -0.00103 -0.00118 -0.00079 0.00035 0.00024 0.00023 0.00011 -0.00035 -0.00024 -0.00023 -0.00012 -0.00012 -0.00010 -0.00001 0.00001 0.00012 0.00010 0.00001 -0.00001 -0.00119 -0.00090 -0.00149 -0.00121 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00450 0.00308 -0.00477 0.00281 3.63791 3.43380 2.39080 2.74068 2.59674 1.93778 2.64732 2.50746 2.85046 2.68207 2.68185 2.07781 2.07818 2.66884 2.07239 2.66911 2.07238 2.63512 2.67309 2.07044 2.67285 2.07048 2.07055 2.74524 2.06399 2.06977 1.76995 2.15045 2.01861 2.11413 2.03340 2.10412 2.10485 2.07422 1.89607 1.85426 1.85276 1.97581 1.97464 1.90234 2.10548 2.08403 2.09367 2.10533 2.08473 2.09312 2.04425 2.08596 2.15297 2.09592 2.09226 2.09501 2.09605 2.09223 2.09491 2.08935 2.09689 2.09694 2.10867 2.13068 2.04384 2.08569 2.23840 1.95909 2.16179 2.04690 2.07449 -3.13526 1.01693 -1.00652 -0.02018 3.12314 -3.13981 0.00039 0.00126 3.14145 -0.00074 3.14122 3.14141 0.00019 -3.13836 0.00143 -0.00016 3.14105 1.55784 -2.67011 -0.49483 -1.58616 0.46908 2.64436 3.13376 -0.00845 -0.00547 3.13550 -3.13376 0.00784 0.00547 -3.13612 0.00253 -3.13778 -3.13843 0.00444 -0.00254 3.13818 3.13905 -0.00342 3.13796 -0.00434 -0.00179 3.13909 0.00049 -3.14051 3.14081 -0.00020 -0.00049 3.14051 -3.14121 -0.00021 3.14086 0.00081 -0.00006 -3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000066 0.005775 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.995631e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 15 6 9 14 14 15 24 9 15 6 7 8 16 17 10 18 11 19 13 12 20 12 21 22 14 23 25 1.9247 1.8175 1.2654 1.4501 1.3741 1.0254 1.4008 1.327 1.5084 1.4193 1.4191 1.0995 1.0997 1.4123 1.0967 1.4124 1.0966 1.3944 1.4145 1.0956 1.4144 1.0956 1.0957 1.4526 1.0922 1.0953 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 14 14 15 9 6 6 7 1 1 1 5 5 16 5 5 10 5 5 11 1 1 4 7 7 12 8 8 12 10 10 11 9 9 14 2 2 3 3 3 4 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 15 24 24 15 7 8 8 5 16 17 16 17 17 10 18 18 11 19 19 4 13 13 12 20 20 12 21 21 11 22 22 14 23 23 3 13 13 4 25 25 101.3726 123.2205 115.6484 121.1311 116.4885 120.5538 120.5991 118.8469 108.6595 106.2486 106.1679 113.1782 113.1104 109.0127 120.6335 119.408 119.9585 120.6248 119.4479 119.9273 117.1198 119.4971 123.3829 120.0865 119.8775 120.036 120.0946 119.8761 120.0293 119.7128 120.1426 120.1446 120.7959 122.07 117.1341 119.4956 128.2453 112.2582 123.8538 117.2948 118.8515 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 9 9 9 6 6 15 15 24 24 14 14 24 24 15 15 9 9 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 18 18 5 5 19 19 1 1 4 4 7 7 20 20 8 8 21 21 9 9 23 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 6 6 6 9 9 14 14 14 14 15 15 15 15 9 9 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 5 16 17 4 13 2 13 2 13 4 25 4 25 1 13 3 25 1 16 17 1 16 17 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 14 23 14 23 11 22 11 22 10 22 10 22 2 3 2 -179.6579 58.26 -57.7036 -1.1488 178.9668 -180.1178 0.194 -0.1941 180.1178 -0.1095 179.9167 179.9708 -0.0029 -179.7635 0.116 -0.0536 179.9197 89.324 -152.9112 -28.2993 -90.8212 26.9437 151.5556 179.5312 -0.4979 -0.3262 179.6447 -179.531 0.4631 0.3263 -179.6796 0.1522 -179.7758 -179.8186 0.2535 -0.1523 179.7986 179.8536 -0.1955 179.8599 -0.1973 -0.0168 179.926 0.0274 -179.9393 179.9552 -0.0115 -0.0273 179.9394 -179.9781 -0.0115 180.2156 -0.1301 0.27 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.19549999999992 AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25SO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s4;s7;s8;s10s11;s9;s2s3s13;s3s4;s6;s6;s7;s8;s10;s11;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.120666 0.000000 4.484988 2.269821 0.000000 2.675673 4.079000 2.390274 0.000000 2.617618 7.663656 6.641203 4.357782 0.000000 1.823480 6.437384 5.215067 2.885420 1.491915 0.000000 3.395096 8.359884 7.423303 5.201135 1.404437 2.510885 0.000000 3.401394 8.366508 7.427084 5.203202 1.404418 2.510900 2.428241 0.000000 1.748164 3.601652 2.738380 1.396879 4.097662 2.837106 4.891810 4.896855 0.000000 4.565769 9.597853 8.772445 6.560776 2.426475 3.793223 1.397097 2.798250 6.175202 0.000000 4.570472 9.603641 8.775659 6.562426 2.426472 3.793243 2.798250 1.397111 6.179215 2.420808 0.000000 5.055090 10.165608 9.378425 7.147412 2.803723 4.295633 2.423811 2.423812 6.730050 1.398599 1.398588 0.000000 2.707896 2.414536 2.437663 2.434231 5.277396 4.139342 5.992497 5.999218 1.365939 7.209335 7.214940 7.751507 0.000000 4.061209 1.211580 1.463513 2.876063 6.537118 5.263486 7.268500 7.274409 2.443525 8.540184 8.545230 9.114528 1.446026 0.000000 3.912645 3.545201 1.392879 1.329200 5.677143 4.195158 6.493526 6.495518 2.335745 7.865855 7.867511 8.472202 2.773785 2.489697 0.000000 2.444194 6.505581 5.087956 2.769080 2.181565 1.108859 3.406644 2.702538 3.035476 4.571517 4.075593 4.840210 4.351606 5.318618 3.971333 0.000000 2.444348 6.505080 5.087253 2.768411 2.181408 1.108896 2.704529 3.404730 3.035095 4.076794 4.569999 4.839952 4.351219 5.318085 3.970540 1.766572 0.000000 3.482016 8.089944 7.131467 5.009318 2.166488 2.723118 1.089109 3.417096 4.757938 2.157109 3.887342 3.409173 5.820151 7.016579 6.226645 3.731952 2.508983 0.000000 3.492925 8.102119 7.138487 5.013162 2.166470 2.723166 3.417091 1.089093 4.767169 3.887326 2.157094 3.409148 5.832452 7.027470 6.230370 2.504942 3.729050 4.320160 0.000000 5.355811 10.244461 9.469347 7.313938 3.412631 4.665830 2.156626 3.887346 6.918851 1.089097 3.408006 2.159604 7.900597 9.216842 8.588715 5.516090 4.776499 2.480812 4.976417 0.000000 5.362946 10.254113 9.474641 7.316567 3.412621 4.665852 3.887343 2.156634 6.925223 3.408008 1.089095 2.159595 7.909700 9.225162 8.591406 4.774529 5.513958 4.976432 2.480791 4.307809 0.000000 6.086932 11.175593 10.450525 8.232907 3.892091 5.384001 3.409655 3.409661 7.784273 2.160063 2.160055 1.088368 8.765650 10.147509 9.558589 5.908488 5.908216 4.306757 4.306734 2.487877 2.487873 0.000000 2.909102 2.711499 3.422292 3.435301 5.517543 4.608903 6.146165 6.154499 2.166267 7.240864 7.247958 7.736074 1.091333 2.160781 3.865090 4.946713 4.946468 6.022050 6.037157 7.893891 7.905476 8.689015 0.000000 5.507883 2.471678 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AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25SO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s4;s7;s8;s10s11;s9;s2s3s13;s3s4;s6;s6;s7;s8;s10;s11;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.229489 0.000000 4.536625 2.347496 0.000000 2.754424 4.170627 2.383440 0.000000 2.799580 7.890764 6.715092 4.411095 0.000000 1.924714 6.569062 5.236163 2.907145 1.508427 0.000000 3.586711 8.617708 7.521679 5.276269 1.419256 2.542877 0.000000 3.603401 8.647803 7.532674 5.274428 1.419148 2.543358 2.443725 0.000000 1.817539 3.674861 2.719595 1.400789 4.237876 2.896134 5.056528 5.072380 0.000000 4.789331 9.919363 8.905850 6.657057 2.459973 3.842387 1.412278 2.823720 6.381937 0.000000 4.801900 9.945633 8.915236 6.655671 2.459883 3.842737 2.823543 1.412406 6.394586 2.446341 0.000000 5.298593 10.526255 9.531235 7.252880 2.844558 4.352968 2.449133 2.449242 6.960287 1.414505 1.414388 0.000000 2.782742 2.446822 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10.573571 9.608210 7.414503 3.450078 4.717835 2.176345 3.919330 7.128267 1.095614 3.440289 2.180053 8.198147 9.485428 8.677915 5.567099 4.816083 2.505695 5.015967 0.000000 5.593562 10.617278 9.623689 7.412343 3.450008 4.718399 3.919170 2.176460 7.148362 3.440279 1.095632 2.179891 8.236415 9.520658 8.676936 4.813568 5.562382 5.015817 2.505285 4.347376 0.000000 6.339995 11.568516 10.620241 8.348055 3.940230 5.448634 3.442390 3.442504 8.031968 2.181246 2.181163 1.095673 9.121809 10.470538 9.661791 5.965916 5.964324 4.347879 4.347621 2.513104 2.512920 0.000000 2.943382 2.734126 3.406531 3.453313 5.742721 4.698652 6.407988 6.446660 2.180498 7.583526 7.616332 8.126713 1.092195 2.179465 3.852116 4.941093 4.921674 6.225368 6.296922 8.243947 8.297407 9.116646 0.000000 5.561898 2.523151 1.025415 3.302662 7.689953 6.197426 8.490026 8.499568 3.744995 9.882982 9.891281 10.518434 3.334800 2.107453 2.096839 5.940995 5.936643 8.146714 8.165230 10.572555 10.586372 11.610193 4.249071 0.000000 4.843248 4.461015 2.113843 2.088837 6.198992 4.711285 7.026656 7.015583 3.324083 8.409521 8.400346 9.021529 3.854876 3.451643 1.095295 4.303605 4.314553 6.741484 6.721670 9.127281 9.112361 10.111803 4.947059 2.408451 0.000000 2.0041669 0.1951656 0.1901978 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= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5659 LenP2D= 18550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.16D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1006.78137205561 -1006.22676939634 0.554602659272 -1006.73072245232 -0.503953055980 -1007.02995979581 -0.299237343494 -1007.02260101273 0.007358783083 -1007.06901539197 -0.046414379242 -1007.07486724327 -0.005851851296 -1007.07520828684 -0.000341043572 -1007.07527058385 -0.000062297008 -1007.07527609683 -0.000005512985 -1007.07529148152 -0.000015384691 -1007.07529079996 0.000000681566 -1007.07529189140 -0.000001091443 -1007.07529191250 -0.000000021101 -1007.07529196111 -0.000000048608 -1007.07529196414 -0.000000003029 -1007.07529196432 -0.000000000178 -1007.07529196433 -0.000000000016 -1007.07529196432 0.000000000009 -1007.07529196 19 1.003772583201e+03 -4.323248011801e+03 1.333134289496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.18641951e-01 -9.12927425e-01 1.14868774e+00 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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008659835 0.020993058 -0.025670816 0.059517296 0.033535906 -0.043369089 -0.028670535 -0.009706336 0.012849760 0.005538729 -0.007459476 0.009077877 -0.002281008 -0.005830752 0.007313873 0.001663300 -0.018768122 0.023229692 0.002276871 -0.003662045 -0.002336913 0.002485069 0.002899712 0.003075156 0.005270214 -0.013925901 0.017001768 -0.005363810 -0.006236808 -0.007647380 -0.005030258 0.008829864 0.004702605 -0.009754454 0.002108500 -0.002227420 0.017202963 0.009437122 -0.012198020 -0.036594202 -0.029550648 0.037746110 0.006690951 0.005135375 -0.006508105 -0.000791837 0.002225126 -0.005310149 -0.000765569 0.004704632 -0.003320224 0.003053557 -0.003612777 -0.001468809 0.003145970 0.002084151 0.003201172 -0.002397375 -0.002617803 -0.002890110 -0.002273181 0.003428593 0.002036920 -0.004831829 0.000955452 -0.001033739 -0.001246605 0.000392039 -0.000446326 0.001729342 0.001455084 -0.001862231 0.000086236 0.003186054 -0.003945602 0.059517296 0.014319872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.08941340293 -1007.08945049159 -0.000037088656 -1007.08944928361 0.000001207974 -1007.08945094441 -0.000001660797 -1007.08945099081 -0.000000046397 -1007.08945100668 -0.000000015871 -1007.08945100743 -0.000000000746 -1007.08945100744 -0.000000000015 -1007.08945100747 -0.000000000030 -1007.08945100748 -0.000000000007 -1007.08945101 10 1.003065889031e+03 -4.286599777469e+03 1.315209403933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.102497 -18.741140 -14.074629 -14.025105 -10.018083 -10.010420 -9.989455 -9.938156 -9.927732 -9.924121 -9.914252 -9.914168 -9.914054 -9.913798 -9.913704 -7.703577 -5.726858 -5.721335 -5.713398 -0.964879 -0.921729 -0.848487 -0.788500 -0.752073 -0.722848 -0.681849 -0.681552 -0.627569 -0.620305 -0.571177 -0.554087 -0.535433 -0.530402 -0.487143 -0.465500 -0.456081 -0.425648 -0.422849 -0.417326 -0.411612 -0.381379 -0.380259 -0.371080 -0.366184 -0.357155 -0.339482 -0.328980 -0.312264 -0.311532 -0.305129 -0.299929 -0.247865 -0.235825 -0.231830 -0.227790 -0.216081 -0.201407 -0.092595 -0.058571 -0.052690 -0.044222 -0.008429 0.029151 0.043399 0.056705 0.087342 0.092803 0.098776 0.116284 0.121224 0.126759 0.132208 0.138021 0.148135 0.157129 0.159565 0.168643 0.188195 0.206640 0.208489 0.222843 0.231402 0.236439 0.249061 0.253838 0.256371 0.280668 0.286567 0.297121 0.299394 0.306151 0.307485 0.315051 0.321779 0.328806 0.330193 0.344309 0.349941 0.354471 0.355471 0.363880 0.374381 0.382880 0.389719 0.399108 0.404404 0.413913 0.422180 0.431541 0.446277 0.458145 0.467856 0.491379 0.494071 0.518259 0.527197 0.538158 0.558356 0.585487 0.601099 0.603003 0.610426 0.616236 0.625435 0.641796 0.659176 0.688025 0.716863 0.721451 0.727400 0.740935 0.761756 0.765201 0.803979 0.843722 0.857828 0.872816 0.902985 0.907788 0.930043 0.945463 0.959381 0.962134 1.015691 1.021203 1.036100 1.082275 1.096626 1.112360 1.148114 1.149337 1.216886 1.274799 1.291213 1.309055 1.330242 1.399812 1.476619 1.692129 5.121847 5.141955 5.251159 7.421798 22.308222 22.321974 22.419316 22.492844 22.517604 22.543816 22.607293 22.656174 22.659479 22.672669 22.767710 31.411155 31.503938 41.556435 191.674369 121.096022 29.117715 22.044184 22.045390 15.958261 15.956342 15.956420 15.956094 15.955633 15.953782 15.956650 15.953636 15.955634 15.956414 15.956090 18.392631 17.452432 17.461184 17.472361 2.214682 2.226029 2.134317 1.499010 1.864627 1.619488 1.608496 1.837645 1.694060 1.676501 1.993823 1.432896 1.545172 1.485215 1.539532 1.071684 1.456429 1.197513 1.329730 1.238273 1.403065 1.193275 1.343739 1.619203 1.256255 2.251967 1.506883 1.189886 1.396480 1.462397 1.365038 1.764830 1.902844 1.491557 1.566136 1.356141 2.359439 1.841816 1.690524 1.637931 2.029864 1.452686 1.785220 2.087990 1.577609 2.109229 1.525581 1.233347 1.770182 1.328871 1.613156 1.186684 1.191032 1.689674 1.339529 1.260564 1.245965 1.382031 1.735473 1.252240 0.794265 1.359966 1.218620 1.935860 1.458635 1.805852 1.154923 1.205481 1.393456 1.284187 1.531118 1.997281 1.362269 1.510658 1.151935 1.324711 1.706157 1.611465 1.464037 1.766449 1.873861 1.712509 2.390439 2.137095 1.564191 1.884202 2.218500 1.962585 2.263334 2.427621 2.257749 1.986653 1.987749 2.105296 1.875324 3.062365 2.056612 3.393164 2.371534 2.464680 2.161558 2.422065 2.007187 2.496631 2.814184 2.198772 2.013789 2.371816 2.529375 2.891527 2.625865 2.640559 2.423618 2.666756 2.820888 2.666330 2.627068 2.770726 2.849530 2.987280 2.854728 2.934387 3.119824 2.971162 2.840945 3.057812 3.042275 2.714197 2.699911 2.618650 2.552338 2.621876 2.696581 2.974076 2.649169 3.376288 2.770176 4.023212 2.913951 5.187233 13.838919 13.880233 13.876320 29.762697 57.405935 57.405950 57.400053 57.395992 57.410580 57.406500 57.401145 57.385198 57.395087 57.392180 57.380747 80.076401 80.071098 105.843720 495.237191 1.003065889031D+03 PT864S Sun Feb 4 21:01:09 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O N N C C C C C C C C C C C H H H H H H H H H H 0.295309 -0.223966 -0.367493 -0.019289 0.450939 -0.831475 -0.371762 -0.373111 -0.194367 -0.223530 -0.223499 -0.239625 -0.281902 0.206609 -0.222065 0.290465 0.290510 0.243281 0.243136 0.231922 0.231939 0.234540 0.265732 0.337257 0.250442 0.00000 -10.01042 -9.98946 -9.93816 -9.92773 -9.92412 -9.91425 -9.91417 -9.91405 -9.91380 -9.91370 -7.70358 -5.72686 -5.72134 -5.71340 -0.96488 -0.92173 -0.84849 -0.78850 -0.75207 -0.72285 -0.68185 -0.68155 -0.62757 -0.62030 -0.57118 -0.55409 -0.53543 -0.53040 -0.48714 -0.46550 -0.45608 -0.42565 -0.42285 -0.41733 -0.41161 -0.38138 -0.38026 -0.37108 -0.36618 -0.35715 -0.33948 -0.32898 -0.31226 -0.31153 -0.30513 -0.29993 -0.24786 -0.23582 -0.23183 -0.22779 -0.21608 -0.20141 -0.09260 -0.05857 -0.05269 -0.04422 -0.00843 0.02915 0.04340 0.05670 0.08734 0.09280 0.09878 0.11628 0.12122 0.12676 0.13221 0.13802 0.14813 0.15713 0.15957 0.16864 0.18819 0.20664 0.20849 0.22284 0.23140 0.23644 0.24906 0.25384 0.25637 0.28067 0.28657 0.29712 0.29939 0.30615 0.30749 0.31505 0.32178 0.32881 0.33019 0.34431 0.34994 0.35447 0.35547 0.36388 0.37438 0.38288 0.38972 0.39911 0.40440 0.41391 0.42218 0.43154 0.44628 0.45815 0.46786 0.49138 0.49407 0.51826 0.52720 0.53816 0.55836 0.58549 0.60110 0.60300 0.61043 0.61624 0.62543 0.64180 0.65918 0.68803 0.71686 0.72145 0.72740 0.74094 0.76176 0.76520 0.80398 0.84372 0.85783 0.87282 0.90299 0.90779 0.93004 0.94546 0.95938 0.96213 1.01569 1.02120 1.03610 1.08227 1.09663 1.11236 1.14811 1.14934 1.21689 1.27480 1.29121 1.30906 1.33024 1.39981 1.47662 1.69213 5.12185 5.14195 5.25116 7.42180 22.30822 22.32197 22.41932 22.49284 22.51760 22.54382 22.60729 22.65617 22.65948 22.67267 22.76771 31.41116 31.50394 41.55644 191.67437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10250 -18.74114 -14.07463 -14.02510 -10.01808 -10.01042 -9.98946 -9.93816 -9.92773 -9.92412 -9.91425 -9.91417 -9.91405 -9.91380 -9.91370 -7.70358 -5.72686 -5.72134 -5.71340 -0.96488 -0.92173 -0.84849 -0.78850 -0.75207 -0.72285 -0.68185 -0.68155 -0.62757 -0.62030 -0.57118 -0.55409 -0.53543 -0.53040 -0.48714 -0.46550 -0.45608 -0.42565 -0.42285 -0.41733 -0.41161 -0.38138 -0.38026 -0.37108 -0.36618 -0.35715 -0.33948 -0.32898 -0.31226 -0.31153 -0.30513 -0.29993 -0.24786 -0.23582 -0.23183 -0.22779 -0.21608 -0.20141 -0.09260 -0.05857 -0.05269 -0.04422 -0.00843 0.02915 0.04340 0.05670 0.08734 0.09280 0.09878 0.11628 0.12122 0.12676 0.13221 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0.24671 0.51574 0.25539 0.51574 0.25538 0.51561 0.25317 0.50633 0.22860 0.48566 0.17217 0.51319 0.23318 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O N N C C C C C C C C C C C H H H H H H H H H H 0.231156 -0.260395 -0.340064 -0.010654 0.473440 -0.796235 -0.374107 -0.377490 -0.191029 -0.220581 -0.220316 -0.234597 -0.256439 0.198825 -0.226225 0.289822 0.289228 0.238048 0.237784 0.228865 0.228873 0.231221 0.265076 0.342170 0.253625 0.00000 -8.14628106e-01 -9.81252651e-01 1.25869845e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0706 -2.4941 3.1993 4.5545 -95.6710 -92.1846 -93.8664 -13.9057 17.7605 2.7925 -1.7637 1.7228 0.0409 -13.9057 17.7605 2.7925 -147.0288 -21.7480 19.7289 -3.4115 -67.6527 87.3596 1.1507 -8.4923 8.0642 -21.8188 -6618.2583 -416.2121 -466.3439 -454.4926 682.7504 -0.9332 42.1800 112.0950 30.5457 -1124.7505 -1186.9694 -127.2940 79.5564 41.5792 -18.6743 0 -1007.089451 5.172E-9 1.572E-4 -1.3112616,1.2808328,0.0304289,-10.3385483,13.2045011,2.0761307 C01 [X(C11H10N2O1S1)] -0.8146281 -0.9812527 1.2586985 @ 0.000187042 -0.000042276 0.000066834 -0.000221735 -0.000291009 -0.000108283 -0.000133702 -0.000383147 0.000118910 0.000211026 -0.000151163 0.000181035 -0.000071583 -0.000002844 -0.000002454 0.000068105 0.000007097 0.000022566 0.000004996 0.000008514 -0.000013356 0.000015545 -0.000021227 0.000021281 -0.000409702 0.000165220 -0.000229163 -0.000010927 -0.000014477 -0.000034547 -0.000023099 0.000026162 0.000017685 -0.000038113 0.000009408 0.000001460 0.000027325 -0.000280590 0.000001519 0.000407526 0.000885928 0.000168835 -0.000102045 0.000093415 -0.000182695 0.000003683 -0.000029972 -0.000019033 0.000007798 0.000008938 0.000018457 0.000016863 -0.000014401 -0.000017091 0.000017079 -0.000000819 0.000031328 -0.000011405 -0.000003940 -0.000024294 -0.000010064 0.000010051 0.000025265 -0.000025456 0.000005984 -0.000002064 0.000040181 0.000018573 -0.000038703 0.000014092 0.000001380 0.000008714 0.000036571 -0.000004806 -0.000012205 208.19549999999992 AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25SO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s4;s7;s8;s10s11;s9;s2s3s13;s3s4;s6;s6;s7;s8;s10;s11;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000239462 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.19549999999992 0 1 AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25SO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s4;s7;s8;s10s11;s9;s2s3s13;s3s4;s6;s6;s7;s8;s10;s11;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17113.inp" -scrdir="/scratch/" chk=000239462-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 000239462 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000845 0.000163 0.071021 0.034419 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.150227e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.2350474067 178 412 178 57 57 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.19549999999992 AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25SO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s4;s7;s8;s10s11;s9;s2s3s13;s3s4;s6;s6;s7;s8;s10;s11;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.229489 0.000000 4.536625 2.347495 0.000000 2.754424 4.170627 2.383440 0.000000 2.799580 7.890764 6.715093 4.411095 0.000000 1.924713 6.569062 5.236164 2.907146 1.508427 0.000000 3.586711 8.617707 7.521679 5.276269 1.419256 2.542876 0.000000 3.603401 8.647803 7.532675 5.274428 1.419148 2.543357 2.443725 0.000000 1.817539 3.674861 2.719595 1.400789 4.237877 2.896135 5.056528 5.072380 0.000000 4.789331 9.919363 8.905851 6.657058 2.459973 3.842386 1.412279 2.823721 6.381937 0.000000 4.801900 9.945633 8.915237 6.655671 2.459882 3.842736 2.823543 1.412406 6.394586 2.446341 0.000000 5.298593 10.526255 9.531235 7.252880 2.844558 4.352968 2.449133 2.449242 6.960287 1.414505 1.414388 0.000000 2.782742 2.446823 2.410061 2.460924 5.478959 4.234200 6.224183 6.252476 1.394422 7.502073 7.525660 8.080329 0.000000 4.148094 1.265393 1.450058 2.909930 6.713206 5.349603 7.474146 7.499211 2.475584 8.802324 8.823722 9.410285 1.452596 0.000000 3.978596 3.612849 1.374149 1.326982 5.721818 4.213857 6.558894 6.558018 2.319748 7.950863 7.950223 8.566151 2.760003 2.484811 0.000000 2.469372 6.549712 5.033461 2.720048 2.188590 1.099534 3.435837 2.721605 3.003730 4.617300 4.113060 4.889962 4.351556 5.314462 3.927314 0.000000 2.468336 6.533692 5.028428 2.727145 2.187910 1.099721 2.724652 3.431715 2.997350 4.114309 4.613620 4.888479 4.336789 5.300711 3.931253 1.790588 0.000000 3.632136 8.304637 7.209049 5.073806 2.178400 2.746147 1.096651 3.437347 4.889371 2.178073 3.920190 3.442403 6.005946 7.183473 6.283040 3.757823 2.518328 0.000000 3.662348 8.361014 7.230301 5.071241 2.178724 2.747682 3.437625 1.096638 4.919419 3.920357 2.177843 3.442241 6.058929 7.230699 6.282225 2.511793 3.752678 4.343238 0.000000 5.574447 10.573571 9.608210 7.414503 3.450078 4.717834 2.176345 3.919330 7.128267 1.095614 3.440288 2.180053 8.198147 9.485428 8.677914 5.567098 4.816082 2.505694 5.015966 0.000000 5.593562 10.617278 9.623689 7.412343 3.450008 4.718399 3.919171 2.176459 7.148363 3.440279 1.095632 2.179891 8.236415 9.520657 8.676935 4.813567 5.562382 5.015817 2.505285 4.347376 0.000000 6.339996 11.568516 10.620242 8.348056 3.940230 5.448634 3.442391 3.442504 8.031969 2.181246 2.181163 1.095674 9.121809 10.470538 9.661791 5.965916 5.964324 4.347878 4.347621 2.513104 2.512921 0.000000 2.943382 2.734126 3.406531 3.453313 5.742721 4.698653 6.407988 6.446660 2.180497 7.583526 7.616332 8.126713 1.092195 2.179465 3.852115 4.941093 4.921674 6.225368 6.296923 8.243947 8.297407 9.116646 0.000000 5.561898 2.523152 1.025415 3.302662 7.689952 6.197426 8.490025 8.499567 3.744995 9.882982 9.891280 10.518433 3.334800 2.107453 2.096839 5.940995 5.936643 8.146715 8.165229 10.572555 10.586372 11.610193 4.249071 0.000000 4.843248 4.461015 2.113843 2.088837 6.198993 4.711286 7.026656 7.015584 3.324083 8.409521 8.400347 9.021529 3.854876 3.451643 1.095295 4.303606 4.314554 6.741485 6.721671 9.127282 9.112362 10.111804 4.947059 2.408450 0.000000 C11H10N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.19549999999992 AuxInfo=1/0/N:12,10,11,7,8,13,6,15,5,14,9,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25SO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1s4;s7;s8;s10s11;s9;s2s3s13;s3s4;s6;s6;s7;s8;s10;s11;s12;s13;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0041669 0.1951656 0.1901978 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= 6555 NPrTT= 33240 LenC2= 5659 LenP2D= 18550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.16D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1006.79788499691 -1006.15825076673 0.639634230180 -1006.71872729431 -0.560476527578 -1006.94290834919 -0.224181054884 -1007.00421293081 -0.061304581621 -1007.08518958141 -0.080976650595 -1007.08817807516 -0.002988493752 -1007.08926774671 -0.001089671553 -1007.08944143537 -0.000173688660 -1007.08944842213 -0.000006986761 -1007.08942547396 0.000022948167 -1007.08942456230 0.000000911666 -1007.08942586704 -0.000001304737 -1007.08942584153 0.000000025502 -1007.08942591518 -0.000000073648 -1007.08942591955 -0.000000004369 -1007.08942591969 -0.000000000138 -1007.08942591973 -0.000000000043 -1007.08942591974 -0.000000000005 -1007.08942592 19 1.003066102344e+03 -4.286600247359e+03 1.315209671688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781531. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 6.25D+02 1.24D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 2.44D+02 3.36D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 1.26D+00 1.33D-01. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 9.95D-04 4.45D-03. 64 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 2.09D-07 5.23D-05. 14 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 2.45D-11 5.07D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 1.86D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.727 3.357 113.151 0.724 -0.682 104.244 487.059 -9.981 229.441 1.456 -1.646 202.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1052.400S Sun Feb 4 21:05:45 2018 -88.10250 -18.74114 -14.07462 -14.02509 -10.01808 -10.01041 -9.98945 -9.93816 -9.92773 -9.92412 -9.91425 -9.91416 -9.91405 -9.91379 -9.91370 -7.70358 -5.72686 -5.72134 -5.71340 -0.96488 -0.92172 -0.84848 -0.78849 -0.75207 -0.72285 -0.68185 -0.68155 -0.62757 -0.62030 -0.57117 -0.55409 -0.53543 -0.53040 -0.48714 -0.46549 -0.45608 -0.42565 -0.42285 -0.41732 -0.41161 -0.38138 -0.38026 -0.37108 -0.36618 -0.35716 -0.33948 -0.32897 -0.31227 -0.31153 -0.30513 -0.29992 -0.24786 -0.23582 -0.23183 -0.22779 -0.21608 -0.20141 -0.09259 -0.05857 -0.05269 -0.04422 -0.00843 0.02916 0.04341 0.05671 0.08734 0.09282 0.09878 0.11629 0.12124 0.12677 0.13221 0.13803 0.14814 0.15713 0.15957 0.16864 0.18820 0.20665 0.20852 0.22284 0.23143 0.23646 0.24908 0.25386 0.25638 0.28069 0.28659 0.29713 0.29941 0.30618 0.30749 0.31508 0.32181 0.32882 0.33019 0.34431 0.34992 0.35449 0.35546 0.36389 0.37440 0.38291 0.38971 0.39920 0.40442 0.41394 0.42218 0.43155 0.44629 0.45815 0.46786 0.49136 0.49407 0.51826 0.52720 0.53816 0.55838 0.58550 0.60110 0.60301 0.61043 0.61623 0.62544 0.64179 0.65922 0.68801 0.71688 0.72145 0.72743 0.74094 0.76175 0.76520 0.80400 0.84372 0.85785 0.87282 0.90299 0.90779 0.93006 0.94546 0.95940 0.96214 1.01570 1.02122 1.03610 1.08229 1.09664 1.11236 1.14814 1.14936 1.21689 1.27482 1.29122 1.30907 1.33026 1.39980 1.47663 1.69212 5.12185 5.14197 5.25115 7.42180 22.30823 22.32198 22.41933 22.49285 22.51761 22.54382 22.60730 22.65618 22.65949 22.67267 22.76772 31.41116 31.50395 41.55644 191.67437 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O N N C C C C C C C C C C C H H H H H H H H H H 0.231094 -0.260392 -0.340054 -0.010715 0.473369 -0.796217 -0.374045 -0.377483 -0.190921 -0.220596 -0.220340 -0.234591 -0.256446 0.198831 -0.226202 0.289815 0.289217 0.238050 0.237796 0.228874 0.228890 0.231203 0.265060 0.342173 0.253631 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O N N C C C C C C C C C C C 0.231094 -0.260392 0.002119 -0.010715 0.473369 -0.217185 -0.135994 -0.139687 -0.190921 0.008278 0.008549 -0.003388 0.008614 0.198831 0.027429 0.00000 -8.41905970e-01 1.58007285e+00 7.28743546e-02 2.69727013e+02 3.35662781e+00 1.13150670e+02 7.23927374e-01 -6.82307257e-01 1.04244005e+02 -14.1343 -5.0523 -3.0757 0.0013 0.0013 0.0014 5.9051 21.9849 49.2930 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.4646 21.8942 49.2610 52.9316 124.4145 141.3552 178.0940 207.5530 278.5167 321.1807 401.8819 405.6670 412.3916 454.2206 478.9876 525.4597 557.6513 608.1140 616.3779 647.7379 695.7137 702.5113 715.9037 754.2700 776.2821 809.3683 840.7681 841.1687 852.1977 885.3866 915.7621 924.1090 926.9057 977.5187 989.9911 997.5977 1025.9926 1051.8300 1073.1490 1122.4510 1133.2764 1173.5622 1188.0354 1201.4275 1219.7595 1243.4804 1287.5595 1324.9225 1373.4448 1384.8181 1398.6493 1440.1662 1444.7171 1483.4465 1490.5050 1553.4589 1593.5823 1613.8175 1657.0891 3057.7687 3123.3597 3125.0504 3135.3417 3138.0565 3145.2417 3149.8506 3166.4057 3186.6425 3509.2510 5.1099 4.5336 5.6903 6.4543 6.6743 6.2658 7.6474 6.0771 7.1656 2.2486 2.7987 11.9103 2.7344 6.0576 3.9574 9.5934 6.1655 3.9835 6.3268 4.8501 6.9625 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