Gaussian 09 GINC-KIMIK2065 CBGUSER 000182457 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.1311 0 1 AuxInfo=1/0/N:7,11,12,9,6,8,13,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23N2N2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s6;s1s9;s8;s11;s2s12;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9077.inp" -scrdir="/scratch/" chk=000182457.chk nprocshared=4 mem=3GB #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 000182457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 3 10 5 13 4 5 6 7 8 9 14 15 16 17 11 18 10 19 20 12 21 13 22 23 1.3633 1.3541 1.3634 1.3575 1.4168 1.491 1.4055 1.4882 1.4099 1.3941 1.0899 1.0961 1.106 1.0998 1.3961 1.0894 1.4056 1.0873 1.0955 1.3981 1.09 1.4044 1.0865 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 1 4 3 3 6 2 2 3 4 4 9 4 4 4 15 15 16 5 5 11 6 6 10 1 1 9 8 8 12 11 11 13 2 2 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 13 4 5 5 6 7 7 3 8 8 9 14 14 15 16 17 16 17 17 11 18 18 10 19 19 9 20 20 12 21 21 13 22 22 12 23 23 118.5547 118.0201 122.6203 114.3084 123.0695 117.5184 121.8954 120.5861 117.1571 122.3786 120.4601 120.1468 119.8211 120.0319 113.1805 110.3292 111.8088 107.4607 107.5677 106.1484 118.6727 120.05 121.2647 118.6655 120.8526 120.4819 122.4894 116.0175 121.4931 119.4989 120.1689 120.3316 118.5218 120.9314 120.5461 122.9067 115.7644 121.3289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 3 3 13 13 5 5 1 1 5 5 1 1 4 4 3 3 7 7 3 3 3 6 6 6 2 2 3 3 4 4 14 14 5 5 18 18 6 6 19 19 8 8 21 21 11 11 22 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 3 3 10 10 5 5 13 13 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 4 5 9 20 3 8 12 23 6 7 6 7 2 8 2 8 9 14 9 14 15 16 17 15 16 17 11 18 11 18 10 19 10 19 12 21 12 21 1 20 1 20 13 22 13 22 2 23 2 23 -0.8187 179.6564 0.3492 -179.5886 179.1101 -0.1459 0.3866 -179.5018 0.6906 -179.4139 -179.826 0.0695 -128.4742 50.7969 52.0033 -128.7256 -0.0894 179.7156 -179.9864 -0.1813 172.2027 -67.3512 50.5349 -7.905 112.5411 -129.5727 -0.109 178.6138 -179.3411 -0.6183 -0.3432 179.6602 179.8522 -0.1444 0.1324 179.8654 -178.5742 1.1588 0.2236 -179.8419 -179.7798 0.1546 0.0892 179.7897 -179.6433 0.0572 -0.3622 179.5202 179.9361 -0.1815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4586 LenP2D= 16113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.24D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00440 0.01344 0.01573 0.01757 0.02002 0.02027 0.02061 0.02070 0.02076 0.02091 0.02104 0.02125 0.02140 0.02195 0.02203 0.02511 0.02987 0.06884 0.07155 0.13715 0.14931 0.15419 0.15986 0.16001 0.16002 0.16008 0.16032 0.16097 0.16145 0.21839 0.21929 0.22469 0.23019 0.24393 0.24774 0.24969 0.26007 0.30968 0.33584 0.33655 0.34086 0.34111 0.34194 0.34631 0.34809 0.34865 0.35132 0.35263 0.36015 0.36214 0.39822 0.41672 0.43246 0.44034 0.44352 0.45646 0.46846 0.49613 0.51330 0.52362 0.54722 0.72419 RFO step: Lambda=-1.70821881D-09. 1 2 3 0.00382877 0.00000679 0.00000000 0.00000435 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.60480 2.56001 2.59648 2.57579 2.71585 2.83424 2.68611 2.86331 2.69293 2.66209 2.07145 2.08906 2.08404 2.08357 2.65982 2.06369 2.66994 2.06828 2.07161 2.67502 2.06991 2.66859 2.06847 2.07225 2.09285 2.06496 2.12353 1.98049 2.17917 2.03547 2.18590 2.06180 2.07988 2.11965 2.08364 2.12049 2.06924 2.09345 1.92108 1.94827 1.94487 1.90607 1.90831 1.83299 2.08459 2.06044 2.13814 2.05471 2.12078 2.10769 2.13927 2.02713 2.11678 2.07974 2.09898 2.10446 2.05915 2.12244 2.10160 2.15827 2.01879 2.10613 0.00897 -3.13483 -0.00120 3.14030 -3.13366 0.00028 -0.00280 3.13846 -0.00913 3.12573 3.13492 -0.01341 3.02041 -0.11369 -0.12347 3.02562 0.00183 3.14140 -3.13353 0.00605 -3.07776 -0.95813 1.08525 0.05701 2.17664 -2.06317 0.00250 -3.13271 3.13642 0.00121 0.00532 -3.13983 -3.13423 0.00381 -0.00280 3.13900 3.13211 -0.00927 -0.00586 3.13583 3.13926 -0.00224 0.00047 -3.14057 -3.14134 0.00081 0.00244 -3.13881 -3.13970 0.00224 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00005 -0.00002 0.00006 -0.00001 0.00009 -0.00008 0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00003 0.00006 0.00008 -0.00005 -0.00005 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00038 -0.00028 0.00003 0.00002 -0.00034 0.00001 0.00011 0.00010 0.00040 0.00068 0.00030 0.00058 0.00494 0.00460 0.00504 0.00469 -0.00010 -0.00002 -0.00036 -0.00028 -0.00253 -0.00246 -0.00250 -0.00225 -0.00217 -0.00221 -0.00013 -0.00037 0.00023 -0.00001 -0.00021 -0.00008 -0.00030 -0.00016 0.00012 0.00012 0.00037 0.00037 0.00026 0.00027 0.00012 0.00014 0.00000 -0.00003 0.00000 -0.00003 -0.00012 -0.00011 -0.00010 -0.00009 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00009 -0.00006 0.00014 0.00008 -0.00004 -0.00003 0.00015 -0.00001 0.00002 -0.00009 -0.00005 0.00042 0.00054 0.00049 0.00061 0.00004 0.00001 0.00001 -0.00002 -0.00009 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 0.00006 -0.00002 -0.00006 -0.00014 -0.00008 -0.00004 -0.00005 -0.00001 0.00000 -0.00003 0.00008 0.00006 0.00009 -0.00012 0.00005 -0.00016 -0.00007 -0.00005 -0.00004 -0.00003 0.00009 -0.00010 0.00007 -0.00011 0.00004 -0.00003 0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00003 -0.00007 -0.00001 0.00008 0.00001 0.00010 -0.00011 0.00004 -0.00005 0.00002 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00006 0.00013 -0.00007 -0.00004 0.00002 -0.00007 0.00004 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00035 -0.00019 -0.00003 0.00016 -0.00026 -0.00003 0.00008 0.00025 0.00039 0.00071 0.00021 0.00053 0.00537 0.00514 0.00553 0.00531 -0.00006 -0.00001 -0.00035 -0.00030 -0.00262 -0.00251 -0.00255 -0.00230 -0.00219 -0.00222 -0.00007 -0.00039 0.00017 -0.00015 -0.00029 -0.00012 -0.00034 -0.00017 0.00012 0.00009 0.00045 0.00043 0.00034 0.00015 0.00017 -0.00002 -0.00007 -0.00008 -0.00005 -0.00006 -0.00003 -0.00021 -0.00002 -0.00020 2.60484 2.55998 2.59649 2.57579 2.71587 2.83427 2.68613 2.86333 2.69296 2.66206 2.07144 2.08906 2.08400 2.08360 2.65980 2.06368 2.66994 2.06827 2.07161 2.67502 2.06990 2.66858 2.06847 2.07225 2.09291 2.06499 2.12345 1.98048 2.17925 2.03548 2.18600 2.06169 2.07991 2.11960 2.08365 2.12053 2.06922 2.09343 1.92104 1.94823 1.94494 1.90620 1.90824 1.83295 2.08461 2.06037 2.13818 2.05468 2.12080 2.10770 2.13927 2.02713 2.11678 2.07975 2.09897 2.10446 2.05913 2.12246 2.10159 2.15828 2.01878 2.10612 0.00861 -3.13502 -0.00123 3.14046 -3.13393 0.00025 -0.00272 3.13871 -0.00874 3.12643 3.13513 -0.01288 3.02577 -0.10855 -0.11793 3.03092 0.00177 3.14140 -3.13388 0.00575 -3.08037 -0.96064 1.08270 0.05471 2.17445 -2.06539 0.00243 -3.13310 3.13659 0.00106 0.00503 -3.13994 -3.13457 0.00364 -0.00268 3.13910 3.13256 -0.00884 -0.00552 3.13598 3.13943 -0.00226 0.00040 -3.14065 -3.14138 0.00075 0.00240 -3.13902 -3.13972 0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.017128 0.003829 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.621238e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 3 10 5 13 4 5 6 7 8 9 14 15 16 17 11 18 10 19 20 12 21 13 22 23 1.3784 1.3547 1.374 1.3631 1.4372 1.4998 1.4214 1.5152 1.425 1.4087 1.0962 1.1055 1.1028 1.1026 1.4075 1.0921 1.4129 1.0945 1.0962 1.4156 1.0953 1.4122 1.0946 1.0966 -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 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 3 5 1 1 4 3 3 6 2 2 3 4 4 9 4 4 4 15 15 16 5 5 11 6 6 10 1 1 9 8 8 12 11 11 13 2 2 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 13 4 5 5 6 7 7 3 8 8 9 14 14 15 16 17 16 17 17 11 18 18 10 19 19 9 20 20 12 21 21 13 22 22 12 23 23 119.9116 118.3137 121.669 113.4735 124.8573 116.624 125.2426 118.1323 119.1682 121.4468 119.3835 121.4953 118.5587 119.9458 110.0695 111.6278 111.4331 109.21 109.338 105.0225 119.4383 118.0543 122.5064 117.7259 121.5117 120.762 122.5713 116.146 121.2827 119.1605 120.2628 120.5767 117.9807 121.6067 120.4126 123.6597 115.6679 120.6724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 3 3 13 13 5 5 1 1 5 5 1 1 4 4 3 3 7 7 3 3 3 6 6 6 2 2 3 3 4 4 14 14 5 5 18 18 6 6 19 19 8 8 21 21 11 11 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 3 3 10 10 5 5 13 13 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 4 5 9 20 3 8 12 23 6 7 6 7 2 8 2 8 9 14 9 14 15 16 17 15 16 17 11 18 11 18 10 19 10 19 12 21 12 21 1 20 1 20 13 22 13 22 2 23 2 0.5138 -179.6123 -0.0688 179.9261 -179.5456 0.0158 -0.1605 179.8204 -0.5233 179.0909 179.6177 -0.7681 173.0566 -6.514 -7.0742 173.3552 0.1047 179.9892 -179.538 0.3465 -176.3424 -54.8969 62.1802 3.2665 124.712 -118.2108 0.1431 -179.4913 179.7036 0.0693 0.3049 -179.8988 -179.578 0.2183 -0.1605 179.8516 179.4569 -0.531 -0.3358 179.6696 179.8663 -0.1283 0.0269 -179.9416 -179.9853 0.0463 0.1395 -179.8404 -179.8916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:7,11,12,9,6,8,13,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23N2N2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s6;s1s9;s8;s11;s2s12;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.470418 0.000000 1.363316 2.436735 0.000000 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2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15974 0.83030 0.88690 0.74770 1.02468 1.07037 0.83524 0.03412 0.15404 0.27777 1.15974 0.83029 0.88584 0.76239 1.00480 0.87877 1.04673 0.00391 0.26428 0.20411 1.17435 0.81379 0.76270 0.43917 0.91687 0.87868 0.78967 -0.02221 0.05761 0.24074 1.17438 0.81389 0.76049 0.37052 0.92515 0.91137 0.75604 -0.11213 -0.13341 0.17896 1.17438 0.81384 0.76916 0.40798 0.92201 0.79239 0.86210 -0.07054 0.19523 0.03227 1.17439 0.81403 0.75802 0.51007 0.93066 0.93272 0.75795 0.09272 0.13836 0.23473 1.17414 0.81427 0.72298 0.73520 0.93599 0.88097 0.93801 0.20871 0.16580 0.24235 1.17437 0.81400 0.75711 0.52059 0.93019 0.78697 0.90822 0.01315 0.19910 0.19134 1.17438 0.81412 0.75722 0.49741 0.94769 0.91452 0.76419 0.14659 -0.07562 0.22593 1.17440 0.81416 0.76793 0.49222 0.87078 0.95237 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AuxInfo=1/0/N:7,11,12,9,6,8,13,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23N2N2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s6;s1s9;s8;s11;s2s12;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.666043 0.000000 1.378401 2.479120 0.000000 2.458763 2.994528 1.437165 0.000000 2.407569 1.373998 1.499816 2.603605 0.000000 2.799555 4.405064 2.432453 1.421430 3.853557 0.000000 3.875959 2.855024 2.621902 1.515197 3.168742 2.519386 0.000000 2.751846 2.441642 2.525376 3.868399 1.425039 4.950073 4.584222 0.000000 2.427388 5.180423 2.802674 2.469242 4.296147 1.408716 3.832167 5.069262 0.000000 1.354696 4.830911 2.365906 2.808913 3.678560 2.415090 4.323071 4.100964 1.412870 0.000000 4.157850 2.834146 3.814738 5.045426 2.446108 6.241323 5.482834 1.407516 6.458247 5.506505 0.000000 5.006331 2.446596 4.297448 5.255034 2.797651 6.599508 5.293361 2.434454 7.088640 6.350395 1.415562 0.000000 4.754485 1.363052 3.724058 4.356486 2.349967 5.765588 4.101024 2.763990 6.491175 6.013781 2.423584 1.412159 0.000000 3.895712 5.099318 3.428862 2.170665 4.760193 1.096164 2.685981 5.949471 2.174329 3.416280 7.190188 7.419760 6.455026 0.000000 4.617348 3.947842 3.508258 2.160446 4.244049 2.574602 1.105486 5.648002 3.982612 4.787969 6.582655 6.382723 5.156513 2.267245 0.000000 4.236693 2.599563 2.934726 2.178031 3.119165 3.286903 1.102825 4.464971 4.512796 4.849892 5.202853 4.890089 3.685296 3.501568 1.800167 0.000000 4.269425 2.596747 2.975707 2.175418 3.198316 3.246583 1.102580 4.601719 4.484348 4.853493 5.341369 4.984192 3.711984 3.435230 1.801396 1.749928 0.000000 2.346890 3.407879 2.696453 4.129029 2.164980 4.956156 5.129072 1.092059 4.768461 3.590892 2.196756 3.443484 3.854376 6.024120 6.122178 5.115974 5.269465 0.000000 3.411138 6.264024 3.896799 3.466735 5.388500 2.189545 4.708644 6.116054 1.094484 2.185394 7.514381 8.178324 7.581694 2.528015 4.662419 5.422217 5.380027 5.734827 0.000000 2.084657 5.738111 3.335223 3.904237 4.490757 3.424260 5.418839 4.628578 2.192370 1.096248 5.996982 7.000833 6.835014 4.346306 5.868317 5.921174 5.927525 3.895916 2.541913 0.000000 4.800398 3.929484 4.699002 6.008919 3.443642 7.125640 6.543577 2.175968 7.191046 6.105535 1.095347 2.186569 3.426582 8.117471 7.638030 6.262010 6.422508 2.546538 8.207838 6.433252 0.000000 6.080651 3.424631 5.391210 6.316941 3.891463 7.677028 6.249267 3.439082 8.183176 7.429413 2.196825 1.094589 2.181122 8.473113 7.318553 5.784073 5.876114 4.373547 9.272725 8.048669 2.546437 0.000000 5.707999 2.086932 4.565629 4.946098 3.321131 6.363862 4.362219 3.859930 7.242582 6.910418 3.428895 2.185547 1.096586 6.917954 5.316381 3.871853 3.840374 4.949473 8.316617 7.789562 4.352336 2.525666 0.000000 1.8093660 0.5551647 0.4265958 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4576 LenP2D= 16041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.31D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -533.773750727916 -533.831502150083 -0.057751422167 -533.917989480150 -0.086487330067 -533.925074198137 -0.007084717986 -533.937823874416 -0.012749676279 -533.939069565228 -0.001245690812 -533.939089721234 -0.000020156005 -533.939092148577 -0.000002427344 -533.939131242846 -0.000039094269 -533.939131121060 0.000000121785 -533.939131435815 -0.000000314755 -533.939131475317 -0.000000039502 -533.939131481102 -0.000000005785 -533.939131481526 -0.000000000424 -533.939131481537 -0.000000000010 -533.939131481551 -0.000000000014 -533.939131482 16 5.316623602012e+02 -2.665312424475e+03 8.876419841449e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.77765017e-02 5.64352087e-01 -4.87231191e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002867483 -0.006774077 -0.004319633 -0.002084369 0.004702816 0.005075193 0.001581840 -0.005037961 -0.001526107 0.000230143 0.001754016 0.002123438 -0.004092348 0.003270578 0.000784220 -0.001435292 0.005635055 0.001509791 0.009666339 0.011463941 0.007969716 -0.006818624 -0.004361450 -0.002604980 -0.007618490 -0.008540598 -0.001275855 -0.002384768 -0.005309239 -0.001166046 0.005475205 -0.004544854 -0.009582823 0.007198047 0.002401683 0.005439502 0.000894154 0.002326421 0.005606332 -0.001501033 0.003829679 0.000429758 -0.005988115 0.001915333 -0.001184491 0.000856134 -0.000237874 -0.001405608 0.003153240 0.000746456 -0.002067008 -0.002495198 -0.000743785 -0.001310595 -0.005082236 -0.001573777 -0.000371504 -0.000614188 -0.000207075 -0.000145162 0.002079152 -0.001166563 -0.002892444 0.005533901 0.000614908 0.000992850 0.000579022 -0.000163633 -0.000078542 0.011463941 0.004139155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -533.944968971190 -533.945040313468 -0.000071342277 -533.945040675983 -0.000000362515 -533.944979464383 0.000061211600 -533.944978746392 0.000000717990 -533.944979860896 -0.000001114504 -533.944979853341 0.000000007555 -533.944979876386 -0.000000023045 -533.944979876560 -0.000000000174 -533.944979876631 -0.000000000071 -533.944979876638 -0.000000000007 -533.944979877 11 5.312514527476e+02 -2.652966687825e+03 8.817837403049e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -13.997293 -13.996700 -9.947233 -9.947102 -9.937121 -9.934905 -9.928016 -9.922879 -9.918851 -9.917762 -9.916487 -9.908599 -9.882585 -0.872685 -0.857099 -0.739532 -0.728807 -0.721542 -0.680918 -0.629428 -0.588978 -0.572584 -0.546526 -0.537861 -0.478278 -0.452375 -0.442883 -0.419316 -0.417877 -0.392405 -0.381492 -0.375368 -0.361249 -0.351837 -0.347472 -0.341856 -0.335552 -0.329546 -0.309349 -0.270353 -0.256413 -0.244050 -0.213614 -0.207647 -0.195969 -0.083850 -0.059801 -0.047941 -0.015830 0.070310 0.099173 0.110513 0.111730 0.112680 0.122651 0.129228 0.133260 0.135926 0.159327 0.163950 0.168748 0.184501 0.185761 0.202742 0.209353 0.224718 0.229273 0.245024 0.246293 0.264090 0.272538 0.274740 0.283318 0.286718 0.301611 0.305148 0.320719 0.326326 0.335601 0.346369 0.359216 0.360888 0.364699 0.368955 0.371618 0.376321 0.381480 0.386938 0.401295 0.403109 0.413005 0.416033 0.427594 0.456893 0.470655 0.481759 0.509876 0.525850 0.541477 0.545220 0.583660 0.589835 0.600486 0.606199 0.631157 0.641899 0.660721 0.673041 0.682981 0.709274 0.753760 0.814207 0.822790 0.841618 0.885745 0.895673 0.910319 0.914329 0.952482 0.970455 0.997999 1.004485 1.015543 1.080726 1.107415 1.111050 1.123034 1.164447 1.180777 1.202968 1.239975 1.314894 1.358009 1.391966 1.417994 1.478744 1.524430 22.289058 22.434789 22.498954 22.514756 22.560603 22.620374 22.628460 22.661505 22.690588 22.744154 22.753765 31.539630 31.557390 22.045482 22.045625 15.955537 15.953180 15.955417 15.955340 15.955684 15.955650 15.954736 15.955348 15.954998 15.953646 15.955469 1.799107 1.850287 1.644193 1.689300 1.660306 1.680687 1.537811 1.574723 1.516226 1.584898 1.615873 1.133083 1.288538 1.224441 1.420878 1.481559 1.339298 0.979364 1.319748 1.314743 1.048752 1.395367 1.211081 1.107423 1.394685 1.478523 1.127467 1.290821 1.284582 1.260607 1.866844 1.908397 1.551846 1.517852 1.576137 1.535003 1.780023 1.181414 1.647852 1.451879 1.170317 1.396981 1.181828 1.159200 1.167199 1.275470 1.141183 1.245937 1.266610 1.441502 1.216740 1.324905 1.209811 1.154695 0.971763 1.330960 1.362362 1.725594 1.350217 1.612248 1.403213 1.605667 1.832562 1.347640 2.146189 1.385198 1.411338 1.382203 1.559740 2.011864 1.668518 1.873664 1.574523 1.834309 1.989451 2.121064 1.607639 2.191989 1.535661 2.308363 2.620750 1.497479 2.199507 1.567838 1.936028 2.654917 2.265956 2.815794 2.859406 2.794804 2.442847 3.027247 2.223610 2.141091 2.072768 2.065519 2.312762 2.405918 2.387498 2.478533 2.609113 2.835661 2.909597 2.811370 2.749089 2.936773 2.879111 2.841487 2.731389 2.717890 2.807945 2.579322 2.671702 2.603843 2.632602 2.845554 2.774644 2.720334 2.723366 3.079497 2.935156 3.266593 3.649102 3.700803 57.411540 57.406815 57.412882 57.405287 57.402438 57.400785 57.402428 57.388148 57.393535 57.385047 57.383177 80.070206 80.070129 5.312514527476D+02 PT2152.900S 2017-10-17T04:17:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N C C C C C C C C C C C H H H H H H H H H H -0.020860 -0.040853 -0.051376 0.354748 0.101185 -0.343655 -0.818429 -0.295043 -0.166416 -0.387116 -0.190138 -0.177365 -0.384917 0.246700 0.217661 0.271753 0.229246 0.263137 0.231971 0.241780 0.241143 0.235019 0.241825 0.00000 -9.93491 -9.92802 -9.92288 -9.91885 -9.91776 -9.91649 -9.90860 -9.88259 -0.87268 -0.85710 -0.73953 -0.72881 -0.72154 -0.68092 -0.62943 -0.58898 -0.57258 -0.54653 -0.53786 -0.47828 -0.45237 -0.44288 -0.41932 -0.41788 -0.39240 -0.38149 -0.37537 -0.36125 -0.35184 -0.34747 -0.34186 -0.33555 -0.32955 -0.30935 -0.27035 -0.25641 -0.24405 -0.21361 -0.20765 -0.19597 -0.08385 -0.05980 -0.04794 -0.01583 0.07031 0.09917 0.11051 0.11173 0.11268 0.12265 0.12923 0.13326 0.13593 0.15933 0.16395 0.16875 0.18450 0.18576 0.20274 0.20935 0.22472 0.22927 0.24502 0.24629 0.26409 0.27254 0.27474 0.28332 0.28672 0.30161 0.30515 0.32072 0.32633 0.33560 0.34637 0.35922 0.36089 0.36470 0.36895 0.37162 0.37632 0.38148 0.38694 0.40129 0.40311 0.41301 0.41603 0.42759 0.45689 0.47066 0.48176 0.50988 0.52585 0.54148 0.54522 0.58366 0.58983 0.60049 0.60620 0.63116 0.64190 0.66072 0.67304 0.68298 0.70927 0.75376 0.81421 0.82279 0.84162 0.88575 0.89567 0.91032 0.91433 0.95248 0.97046 0.99800 1.00449 1.01554 1.08073 1.10742 1.11105 1.12303 1.16445 1.18078 1.20297 1.23997 1.31489 1.35801 1.39197 1.41799 1.47874 1.52443 22.28906 22.43479 22.49895 22.51476 22.56060 22.62037 22.62846 22.66150 22.69059 22.74415 22.75376 31.53963 31.55739 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15973 0.83033 0.88406 0.75028 1.02890 1.01485 0.88706 0.06229 0.19091 0.25564 1.15974 0.83029 0.88574 0.75887 0.99416 1.06484 0.86837 -0.01316 0.21806 0.28023 1.17440 0.81379 0.75976 0.47563 0.91058 0.84953 0.80251 -0.02585 0.08296 0.16878 1.17444 0.81392 0.76012 0.39568 0.91459 0.86698 0.78132 -0.10835 -0.05183 0.10898 1.17442 0.81382 0.76716 0.42950 0.91029 0.86621 0.78399 -0.06395 0.07358 0.20588 1.17443 0.81405 0.75834 0.52695 0.92376 0.88689 0.79118 0.08117 0.15753 0.21513 1.17420 0.81425 0.72714 0.72021 0.94050 0.87716 0.91353 0.18383 0.18895 0.22782 1.17438 0.81401 0.75700 0.53152 0.92916 0.91720 0.76674 -0.01601 0.18916 0.21162 1.17441 0.81413 0.75769 0.50549 0.94267 0.87602 0.79302 0.13735 0.00187 0.16506 1.17441 0.81417 0.76791 0.49363 0.87041 0.91045 0.80771 0.14256 0.18450 0.21165 1.17443 0.81412 0.75744 0.52943 0.93016 0.90545 0.76288 0.01454 0.10374 0.21387 1.17441 0.81416 0.75728 0.51182 0.94258 0.88882 0.77775 0.13907 -0.03108 0.19675 1.17443 0.81414 0.76871 0.49114 0.87172 0.92737 0.78353 0.13926 0.18382 0.21896 0.51588 0.24524 0.51312 0.28781 0.50522 0.25001 0.50445 0.24246 0.50740 0.19869 0.51368 0.25650 0.51696 0.24247 0.51519 0.24687 0.51365 0.25589 0.51710 0.24375 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 N N C C C C C C C C C C C H H H H H H H H H H -0.064048 -0.047138 -0.012086 0.344144 0.039089 -0.329417 -0.767594 -0.274794 -0.167702 -0.377408 -0.206065 -0.171562 -0.373088 0.238879 0.199067 0.244776 0.253098 0.293907 0.229822 0.240573 0.237936 0.230460 0.239149 0.00000 -2.08279213e-02 3.33392938e-02 1.16627517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0529 0.0847 0.2964 0.3128 -56.5774 -73.3501 -78.6395 -2.0913 -0.7264 3.3884 12.9450 -3.8278 -9.1172 -2.0913 -0.7264 3.3884 4.0255 -35.4994 42.4214 0.0559 -13.6998 5.9775 -2.6654 -12.1760 10.7716 -1.0346 -2133.7181 -681.7420 -284.6132 32.9036 11.3395 20.0393 -135.0821 7.9562 -154.3065 -487.1233 -490.8075 -156.7924 1.1348 -3.5007 9.7539 0 -533.9449799 5.075E-9 5.546E-6 9.6242563,-2.8458783,-6.778378,-1.5548069,-0.5400618,2.5192096 C01 [X(C11H10N2)] -0.0208279 0.0333393 0.1166275 @ -0.000003945 -0.000008663 -0.000000888 -0.000002788 0.000001570 0.000005832 0.000005513 0.000011957 0.000006167 -0.000000705 -0.000014942 -0.000008727 -0.000005741 -0.000005195 0.000001683 0.000000212 0.000004383 -0.000002774 0.000008821 0.000006121 0.000025529 0.000005570 -0.000000170 -0.000006184 0.000000247 0.000002209 0.000004289 -0.000003895 0.000010310 -0.000010228 -0.000002302 -0.000000050 -0.000001063 -0.000001493 -0.000004226 0.000003160 0.000004611 -0.000000434 -0.000009003 0.000000775 0.000000897 0.000000773 0.000000676 -0.000001017 -0.000004641 -0.000001050 -0.000002613 -0.000006949 -0.000001071 0.000002215 -0.000002475 -0.000001760 0.000001109 0.000001205 0.000000703 0.000001751 -0.000001243 -0.000000995 0.000000670 0.000000885 -0.000001371 -0.000000239 -0.000001762 -0.000000898 -0.000001701 0.000001121 0.000000885 -0.000003943 0.000005293 160.1311 AuxInfo=1/0/N:7,11,12,9,6,8,13,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23N2N2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s6;s1s9;s8;s11;s2s12;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000182457 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:7,11,12,9,6,8,13,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23N2N2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s6;s1s9;s8;s11;s2s12;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9970.inp" -scrdir="/scratch/" chk=000182457-Freq.chk nprocshared=4 mem=3GB #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 000182457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000106 0.000031 0.125783 0.035980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.705103e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.9865284012 150 352 150 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 160.1311 AuxInfo=1/0/N:7,11,12,9,6,8,13,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23N2N2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s6;s1s9;s8;s11;s2s12;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.666043 0.000000 1.378401 2.479120 0.000000 2.458764 2.994528 1.437165 0.000000 2.407569 1.373998 1.499816 2.603605 0.000000 2.799556 4.405065 2.432454 1.421431 3.853557 0.000000 3.875959 2.855025 2.621903 1.515196 3.168741 2.519386 0.000000 2.751846 2.441641 2.525376 3.868400 1.425039 4.950073 4.584222 0.000000 2.427388 5.180423 2.802674 2.469243 4.296146 1.408716 3.832168 5.069261 0.000000 1.354696 4.830911 2.365906 2.808913 3.678560 2.415090 4.323071 4.100964 1.412870 0.000000 4.157850 2.834145 3.814737 5.045426 2.446109 6.241323 5.482834 1.407516 6.458247 5.506505 0.000000 5.006331 2.446596 4.297448 5.255034 2.797652 6.599509 5.293361 2.434454 7.088640 6.350396 1.415562 0.000000 4.754485 1.363051 3.724058 4.356485 2.349967 5.765588 4.101024 2.763990 6.491175 6.013781 2.423584 1.412159 0.000000 3.895712 5.099318 3.428862 2.170665 4.760193 1.096163 2.685981 5.949471 2.174330 3.416280 7.190188 7.419760 6.455026 0.000000 4.617347 3.947842 3.508258 2.160445 4.244048 2.574602 1.105485 5.648001 3.982613 4.787968 6.582655 6.382722 5.156512 2.267245 0.000000 4.236693 2.599564 2.934727 2.178031 3.119165 3.286903 1.102825 4.464971 4.512796 4.849892 5.202853 4.890089 3.685297 3.501568 1.800167 0.000000 4.269424 2.596747 2.975707 2.175418 3.198316 3.246583 1.102580 4.601719 4.484348 4.853493 5.341369 4.984192 3.711984 3.435230 1.801396 1.749929 0.000000 2.346890 3.407879 2.696453 4.129028 2.164980 4.956156 5.129072 1.092058 4.768461 3.590892 2.196756 3.443483 3.854375 6.024119 6.122177 5.115973 5.269464 0.000000 3.411138 6.264024 3.896799 3.466735 5.388499 2.189545 4.708644 6.116054 1.094484 2.185393 7.514380 8.178324 7.581693 2.528016 4.662419 5.422217 5.380027 5.734827 0.000000 2.084656 5.738111 3.335223 3.904237 4.490757 3.424260 5.418838 4.628578 2.192369 1.096248 5.996981 7.000833 6.835014 4.346305 5.868316 5.921173 5.927525 3.895916 2.541912 0.000000 4.800398 3.929483 4.699002 6.008919 3.443642 7.125640 6.543577 2.175968 7.191045 6.105535 1.095346 2.186568 3.426581 8.117470 7.638030 6.262010 6.422507 2.546538 8.207838 6.433252 0.000000 6.080650 3.424631 5.391210 6.316941 3.891464 7.677029 6.249267 3.439081 8.183175 7.429413 2.196825 1.094589 2.181122 8.473112 7.318553 5.784073 5.876114 4.373547 9.272725 8.048669 2.546437 0.000000 5.707999 2.086932 4.565629 4.946098 3.321131 6.363862 4.362219 3.859930 7.242582 6.910418 3.428895 2.185547 1.096586 6.917954 5.316381 3.871853 3.840374 4.949473 8.316617 7.789562 4.352335 2.525666 0.000000 C11H10N2 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 0 160.1311 AuxInfo=1/0/N:7,11,12,9,6,8,13,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23N2N2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s5;s6;s1s9;s8;s11;s2s12;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8093660 0.5551647 0.4265958 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= 4851 NPrTT= 25056 LenC2= 4576 LenP2D= 16041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.31D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -533.787643429598 -533.841054033146 -0.053410603548 -533.924244708347 -0.083190675201 -533.926137534192 -0.001892825845 -533.943536516056 -0.017398981864 -533.944896055397 -0.001359539342 -533.944928228830 -0.000032173433 -533.944931644164 -0.000003415334 -533.944964085761 -0.000032441597 -533.944964057185 0.000000028576 -533.944964250145 -0.000000192960 -533.944964314545 -0.000000064400 -533.944964321315 -0.000000006771 -533.944964322086 -0.000000000771 -533.944964322100 -0.000000000014 -533.944964322092 0.000000000008 -533.944964322 16 5.312515692816e+02 -2.652966963779e+03 8.817839017744e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861779. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.56D-15 1.39D-09 XBig12= 5.13D+02 1.82D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.56D-15 1.39D-09 XBig12= 9.40D+01 2.66D+00. 69 vectors produced by pass 2 Test12= 6.56D-15 1.39D-09 XBig12= 5.54D-01 8.47D-02. 69 vectors produced by pass 3 Test12= 6.56D-15 1.39D-09 XBig12= 2.99D-04 1.94D-03. 49 vectors produced by pass 4 Test12= 6.56D-15 1.39D-09 XBig12= 4.16D-08 2.33D-05. 10 vectors produced by pass 5 Test12= 6.56D-15 1.39D-09 XBig12= 4.44D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 6.56D-15 1.39D-09 XBig12= 8.10D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 337 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.340 4.166 137.781 0.237 -1.239 55.578 391.623 9.353 295.926 0.548 -4.612 85.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT842.300S 2017-10-17T04:21:01.000+02:00 -13.99728 -13.99670 -9.94723 -9.94710 -9.93712 -9.93490 -9.92801 -9.92288 -9.91885 -9.91776 -9.91648 -9.90860 -9.88258 -0.87268 -0.85709 -0.73953 -0.72881 -0.72154 -0.68092 -0.62943 -0.58898 -0.57258 -0.54653 -0.53786 -0.47828 -0.45237 -0.44288 -0.41931 -0.41787 -0.39240 -0.38149 -0.37537 -0.36125 -0.35183 -0.34747 -0.34186 -0.33555 -0.32954 -0.30935 -0.27035 -0.25641 -0.24405 -0.21362 -0.20765 -0.19597 -0.08385 -0.05980 -0.04794 -0.01583 0.07031 0.09917 0.11051 0.11173 0.11268 0.12265 0.12923 0.13326 0.13592 0.15933 0.16396 0.16875 0.18450 0.18576 0.20276 0.20935 0.22471 0.22928 0.24506 0.24629 0.26410 0.27254 0.27474 0.28329 0.28669 0.30161 0.30517 0.32074 0.32633 0.33561 0.34639 0.35921 0.36089 0.36469 0.36894 0.37162 0.37634 0.38148 0.38697 0.40130 0.40312 0.41301 0.41603 0.42760 0.45690 0.47061 0.48178 0.50990 0.52586 0.54148 0.54522 0.58367 0.58983 0.60049 0.60620 0.63116 0.64192 0.66072 0.67306 0.68299 0.70926 0.75377 0.81421 0.82280 0.84164 0.88575 0.89567 0.91031 0.91433 0.95249 0.97043 0.99799 1.00450 1.01557 1.08072 1.10741 1.11103 1.12304 1.16443 1.18077 1.20296 1.23996 1.31491 1.35800 1.39198 1.41800 1.47873 1.52441 22.28906 22.43479 22.49896 22.51476 22.56061 22.62037 22.62846 22.66151 22.69059 22.74416 22.75377 31.53963 31.55740 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 N N C C C C C C C C C C C H H H H H H H H H H -0.063933 -0.047275 -0.012192 0.344215 0.039196 -0.329429 -0.767603 -0.274753 -0.167681 -0.377510 -0.206099 -0.171575 -0.373060 0.238881 0.199066 0.244780 0.253082 0.293889 0.229843 0.240578 0.237942 0.230462 0.239177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.063933 -0.047275 -0.012192 0.344215 0.039196 -0.090549 -0.070675 0.019135 0.062163 -0.136932 0.031843 0.058887 -0.133883 0.00000 -2.24005997e-02 8.36496535e-02 8.74422049e-02 2.06339530e+02 4.16595414e+00 1.37780519e+02 2.36975335e-01 -1.23865370e+00 5.55776893e+01 -8.4777 -5.3681 0.0005 0.0008 0.0008 3.4884 14.7520 83.7524 156.8893 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 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 14.6641 83.7469 156.8870 173.5772 190.3913 263.4974 308.9876 340.3993 402.8563 430.1625 467.8235 478.1977 553.5695 569.5868 618.4593 623.1620 712.6632 748.6613 758.4584 793.1665 821.2325 822.7869 915.7792 930.8027 962.9843 968.0785 979.5201 995.6217 1018.8088 1023.8270 1044.1770 1046.5033 1053.4897 1082.1679 1129.9364 1158.1160 1184.3726 1252.4103 1261.7101 1299.0073 1312.4021 1333.9942 1400.5707 1404.2180 1411.6177 1435.9740 1447.3629 1455.0749 1463.4127 1541.6066 1558.5953 1576.9162 1583.3785 2988.9905 3086.6869 3089.2020 3122.4979 3123.8437 3132.0185 3140.1869 3164.9660 3165.4384 3184.8564 4.0045 4.5591 4.0327 4.0303 1.0477 3.5710 4.8214 4.2206 3.3536 3.8121 3.7412 3.3218 5.8283 2.8708 7.2958 7.6725 6.2069 2.8691 1.8882 1.3490 2.3576 5.6458 1.3182 1.3433 6.5473 1.4454 1.3797 1.5958 1.3401 5.4224 1.9918 1.6257 2.6342 1.6817 1.5819 1.0788 1.7850 2.1526 2.2519 2.0831 7.1070 4.3142 1.5645 1.5608 1.5699 2.5712 1.0595 2.5059 1.1788 5.3646 5.8874 5.8259 5.9836 1.0380 1.0989 1.0961 1.0885 1.0877 1.0915 1.0900 1.0995 1.0984 1.0961 0.0005 0.0188 0.0585 0.0715 0.0224 0.1461 0.2712 0.2881 0.3207 0.4156 0.4824 0.4476 1.0523 0.5488 1.6442 1.7554 1.8573 0.9475 0.6400 0.5000 0.9368 2.2519 0.6513 0.6857 3.5773 0.7981 0.7799 0.9320 0.8195 3.3489 1.2795 1.0490 1.7225 1.1603 1.1900 0.8525 1.4753 1.9893 2.1121 2.0711 7.2123 4.5233 1.8082 1.8133 1.8432 3.1238 1.3077 3.1260 1.4874 7.5116 8.4264 8.5356 8.8386 5.4637 6.1689 6.1631 6.2528 6.2535 6.3086 6.3327 6.4890 6.4844 6.5504 2.1597 4.7366 2.6442 4.5567 1.0337 3.4173 0.5706 0.4261 3.3072 0.1036 0.1429 0.3059 0.2213 0.9846 5.7625 10.2623 2.1698 3.0503 67.5170 66.6333 0.6623 0.8467 0.5001 0.6134 2.9597 1.3509 0.0032 4.7591 0.9830 13.3958 2.5954 9.8397 6.1858 13.8507 3.9263 0.6857 1.0197 0.7179 0.6789 1.0870 0.1063 4.4201 16.1201 33.9510 27.0612 12.1870 15.2996 33.6770 30.4079 16.0239 6.8285 18.9937 31.3362 35.4741 29.5837 10.6801 20.8281 8.7194 25.3663 16.5079 60.1317 4.2583 9.7454 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.09 -0.01 -0.02 -0.21 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 0.21 0.00 0.02 0.21 0.00 0.01 -0.07 0.00 0.00 -0.12 0.00 0.02 0.20 0.00 0.00 -0.02 -0.01 -0.01 -0.23 0.00 0.00 0.10 0.02 -0.02 0.38 0.09 -0.12 0.17 -0.07 0.09 0.19 0.00 0.03 0.36 0.00 0.01 -0.10 0.00 0.01 -0.19 0.00 0.04 0.36 0.00 0.00 -0.04 -0.01 -0.03 -0.41 0.00 0.00 0.21 -0.01 0.00 0.11 0.00 0.00 0.17 0.00 0.00 0.03 0.00 0.00 0.16 0.00 0.01 -0.22 -0.01 0.00 0.11 0.01 0.00 0.08 0.00 0.01 -0.25 0.01 0.00 0.03 0.01 -0.01 -0.12 0.00 -0.01 -0.22 -0.01 0.00 -0.07 0.00 0.01 -0.39 -0.02 0.00 0.05 -0.10 -0.03 0.19 0.08 0.03 0.18 0.01 0.00 0.14 0.01 0.01 -0.46 0.01 0.00 0.09 0.02 -0.01 -0.21 0.00 -0.02 -0.39 -0.02 0.00 -0.10 0.06 0.06 -0.11 0.07 0.05 0.13 0.00 0.08 0.04 -0.06 0.03 0.04 0.01 0.08 0.14 -0.05 -0.05 0.12 -0.12 0.06 -0.15 -0.06 0.04 0.16 0.02 -0.08 0.04 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