Gaussian 09 GINC-KIMIK2133 CBGUSER 000088445 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.14260000000002 0 1 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,7.2/rA:23SNN2CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26700.inp" -scrdir="/scratch/" chk=000088445.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 7 9 9 21 22 9 23 5 6 10 11 7 12 13 8 14 15 16 17 18 19 20 1.8158 1.7611 1.3665 1.0142 1.0142 1.2948 1.0253 1.5309 1.5285 1.0968 1.097 1.5262 1.0973 1.0975 1.5204 1.0962 1.0962 1.0948 1.0952 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 9 21 9 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 14 1 1 1 5 5 16 6 6 6 18 18 19 1 1 2 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 21 22 22 23 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 2 3 3 101.6169 121.2965 121.2968 117.4065 109.0958 111.3584 109.6437 109.5033 109.6419 109.4733 107.124 110.932 109.1323 109.1921 110.1555 109.9609 107.3905 111.494 109.8472 109.892 109.2258 109.0589 107.2206 110.6971 109.2386 108.6688 109.8819 110.2551 108.0432 111.0089 110.9888 110.258 108.3117 108.0833 108.0843 114.2966 120.6057 125.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 21 21 22 22 23 23 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 16 17 2 3 1 3 1 3 1 2 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 178.4188 -60.4566 57.2011 -119.8805 59.9967 179.9041 0.0333 0.0113 -179.8595 0.7427 -179.3941 -178.542 59.9122 -57.1995 59.9365 -61.6093 -178.721 -57.3274 -178.8732 64.0151 178.6133 -60.1623 57.5689 -59.8642 61.3602 179.0915 57.3811 178.6055 -63.6633 -179.7339 59.5229 -59.4586 -58.7902 -179.5334 61.4851 59.3766 -61.3666 179.6519 -60.3362 60.1819 179.917 178.0782 -61.4037 58.3314 61.1929 -178.2889 -58.5539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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= 3741 NPrTT= 17996 LenC2= 3427 LenP2D= 11397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.34D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00353 0.00386 0.00406 0.00495 0.00553 0.01098 0.01955 0.02855 0.03543 0.03567 0.03641 0.04559 0.04834 0.04874 0.04880 0.05231 0.05253 0.05556 0.05608 0.08214 0.08345 0.08420 0.10511 0.12117 0.12216 0.12257 0.13714 0.14401 0.15652 0.16000 0.16003 0.16023 0.17189 0.17341 0.21907 0.21960 0.22129 0.22705 0.24840 0.26097 0.26922 0.28263 0.29471 0.29688 0.30220 0.31392 0.33973 0.33996 0.34033 0.34067 0.34104 0.34176 0.34279 0.34285 0.34300 0.34354 0.35838 0.43611 0.45323 0.45340 0.51801 0.71069 RFO step: Lambda=-6.46674836D-08. 1 2 3 0.00181690 0.00000286 0.00000000 0.00000194 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 3.57813 3.57306 2.61520 1.92451 1.92028 2.46041 1.94893 2.92478 2.92226 2.09734 2.09760 2.90722 2.09325 2.09394 2.91714 2.09574 2.09560 2.08818 2.08636 2.09088 2.09080 2.08887 1.73237 2.05307 2.12295 2.09748 2.03189 1.96563 1.91201 1.91369 1.90561 1.90592 1.85784 1.95215 1.91061 1.90953 1.91078 1.91434 1.86434 1.96950 1.90459 1.90540 1.91232 1.91296 1.85556 1.91262 1.88771 1.87894 1.93036 1.94202 1.91070 1.93863 1.93785 1.94442 1.87843 1.88074 1.88098 1.91873 2.24356 2.12083 2.99618 -1.18134 0.88169 -2.86498 0.28853 -3.05973 0.07092 0.23076 -2.92177 0.08586 -3.04259 3.13690 1.01593 -1.02156 1.01252 -1.10845 3.13725 -1.02032 -3.14129 1.10441 -3.13483 -1.00456 1.01669 -1.00683 1.12344 -3.13850 1.01800 -3.13492 -1.11367 3.13904 1.05946 -1.06820 -1.02328 -3.10285 1.05267 1.01708 -1.06249 3.09303 -1.04826 1.04133 3.13802 3.10901 -1.08458 1.01210 1.07915 -3.11444 -1.01775 0.00002 0.00004 -0.00008 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00001 -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 -0.00001 0.00000 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 0.00000 0.00031 0.00011 0.00006 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00021 -0.00007 0.00000 -0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00015 -0.00022 -0.00011 0.00013 0.00014 0.00019 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00008 -0.00007 -0.00001 -0.00107 -0.00113 -0.00109 -0.00104 -0.00095 -0.00016 -0.00024 -0.00198 -0.00206 -0.00091 -0.00081 -0.00011 -0.00011 -0.00010 -0.00007 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 0.00014 0.00012 0.00013 0.00010 0.00008 0.00009 0.00008 0.00006 0.00007 0.00020 0.00048 0.00006 0.00018 0.00046 0.00004 0.00018 0.00046 0.00003 0.00007 0.00008 0.00008 0.00009 0.00010 0.00010 0.00009 0.00009 0.00010 0.00000 0.00002 -0.00015 -0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00015 0.00011 -0.00007 0.00022 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00005 -0.00005 -0.00002 0.00005 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00009 0.00006 -0.00015 0.00003 -0.00010 0.00007 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00006 0.00175 0.00188 0.00192 -0.00181 -0.00192 -0.00027 -0.00017 -0.00178 -0.00169 -0.00029 -0.00041 0.00015 0.00018 0.00015 0.00014 0.00017 0.00014 0.00012 0.00015 0.00012 0.00001 0.00001 0.00004 0.00002 0.00001 0.00004 0.00004 0.00004 0.00007 0.00006 -0.00009 -0.00013 0.00007 -0.00008 -0.00012 0.00012 -0.00003 -0.00007 0.00004 0.00007 0.00005 0.00003 0.00006 0.00004 0.00001 0.00004 0.00003 0.00031 0.00013 -0.00009 -0.00005 -0.00004 -0.00006 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00016 0.00014 0.00014 0.00015 -0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00006 -0.00015 -0.00026 0.00016 0.00003 0.00026 0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00006 -0.00011 0.00005 0.00068 0.00075 0.00083 -0.00285 -0.00287 -0.00043 -0.00042 -0.00376 -0.00375 -0.00120 -0.00122 0.00004 0.00007 0.00005 0.00007 0.00010 0.00008 0.00004 0.00006 0.00005 0.00015 0.00012 0.00016 0.00012 0.00009 0.00013 0.00012 0.00009 0.00013 0.00026 0.00039 -0.00007 0.00026 0.00038 -0.00008 0.00030 0.00042 -0.00004 0.00011 0.00014 0.00013 0.00012 0.00016 0.00014 0.00010 0.00013 0.00012 3.57843 3.57319 2.61511 1.92446 1.92024 2.46035 1.94887 2.92477 2.92227 2.09733 2.09759 2.90716 2.09324 2.09393 2.91711 2.09573 2.09558 2.08815 2.08635 2.09088 2.09079 2.08887 1.73231 2.05323 2.12309 2.09762 2.03204 1.96561 1.91199 1.91373 1.90561 1.90590 1.85785 1.95214 1.91062 1.90949 1.91076 1.91437 1.86437 1.96948 1.90460 1.90541 1.91231 1.91296 1.85559 1.91257 1.88755 1.87868 1.93052 1.94205 1.91095 1.93865 1.93787 1.94440 1.87844 1.88072 1.88097 1.91880 2.24345 2.12088 2.99686 -1.18059 0.88252 -2.86783 0.28566 -3.06016 0.07051 0.22699 -2.92552 0.08466 -3.04380 3.13695 1.01600 -1.02151 1.01259 -1.10835 3.13732 -1.02028 -3.14122 1.10445 -3.13468 -1.00443 1.01685 -1.00671 1.12353 -3.13837 1.01812 -3.13482 -1.11354 3.13930 1.05985 -1.06827 -1.02302 -3.10247 1.05259 1.01738 -1.06207 3.09299 -1.04816 1.04147 3.13815 3.10913 -1.08443 1.01225 1.07925 -3.11430 -1.01763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000016 0.009796 0.001817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.555962e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 7 9 9 21 22 9 23 5 6 10 11 7 12 13 8 14 15 16 17 18 19 20 1.8935 1.8908 1.3839 1.0184 1.0162 1.302 1.0313 1.5477 1.5464 1.1099 1.11 1.5384 1.1077 1.1081 1.5437 1.109 1.1089 1.105 1.1041 1.1064 1.1064 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 9 21 9 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 14 1 1 1 5 5 16 6 6 6 18 18 19 1 1 2 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 21 22 22 23 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 2 3 3 99.2573 117.6325 121.636 120.1768 116.4186 112.6222 109.55 109.6462 109.1836 109.2013 106.4464 111.8498 109.4701 109.4082 109.4798 109.6836 106.8187 112.8438 109.125 109.1715 109.5679 109.6047 106.3159 109.5853 108.1576 107.6551 110.6013 111.2694 109.4748 111.0752 111.0306 111.407 107.6262 107.7585 107.7724 109.9354 128.5464 121.5147 -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 = -0.0001|-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 9 9 9 7 7 21 21 22 22 23 23 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 16 17 2 3 1 3 1 3 1 2 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 171.6685 -67.6856 50.5169 -164.1513 16.5317 -175.3097 4.0637 13.2214 -167.4052 4.9195 -174.3274 179.7312 58.2086 -58.5311 58.0133 -63.5093 179.7509 -58.4598 -179.9824 63.2778 -179.6124 -57.5569 58.2518 -57.6869 64.3686 -179.8227 58.3269 -179.6175 -63.8089 179.8535 60.7027 -61.2034 -58.6295 -177.7803 60.3136 58.2744 -60.8764 177.2175 -60.0611 59.6639 179.7952 178.133 -62.142 57.9892 61.8309 -178.4441 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.14260000000002 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,7.2/rA:23SNN2CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.636119 0.000000 2.664503 2.361887 0.000000 4.142183 6.207424 5.568586 0.000000 2.754120 5.065058 4.644597 1.530893 0.000000 5.278556 7.519890 6.981116 1.528454 2.526696 0.000000 1.815780 3.761966 3.191278 2.518399 1.526193 3.879031 0.000000 6.611973 8.704918 8.025520 2.520091 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1.15974 0.83051 0.88337 0.74557 1.01857 0.97895 0.94302 0.25026 0.19890 0.23837 1.17427 0.81423 0.72709 0.59607 0.86402 0.89623 0.91242 0.04099 0.14687 0.17232 1.17426 0.81423 0.72481 0.60028 0.84765 0.90475 0.92413 0.02488 0.14806 0.16341 1.17426 0.81427 0.72649 0.58924 0.86149 0.89907 0.91536 0.04883 0.15227 0.18187 1.17428 0.81414 0.72005 0.77380 0.83501 0.90272 0.93807 0.08152 0.20073 0.28630 1.17422 0.81433 0.72660 0.67055 0.89720 0.90864 0.91785 0.17323 0.19852 0.21628 1.17444 0.81425 0.77668 0.39236 0.85231 0.89639 0.81896 0.22148 0.12352 0.19430 0.51822 0.28688 0.51809 0.28964 0.51618 0.26774 0.51589 0.27056 0.51905 0.27940 0.51900 0.27912 0.51589 0.22578 0.51404 0.21283 0.51540 0.27213 0.51546 0.27255 0.51585 0.26401 0.49032 0.18127 0.49120 0.17739 0.51065 0.24884 1.7175 -1.5948 1.5838 2.8287 -63.8471 -66.9092 -63.1762 9.2885 -7.6038 -3.7391 0.7971 -2.2650 1.4680 9.2885 -7.6038 -3.7391 -12.1899 6.8885 12.8061 11.8089 -41.5181 35.7759 -2.4452 5.2763 4.1461 7.3453 -3214.6092 -284.8773 -179.4227 110.7605 -201.1251 3.5090 -23.2580 -26.7680 -11.8572 -640.1532 -551.1990 -73.4744 -28.9530 -16.1496 -9.3958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.14260000000002 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,7.2/rA:23SNN2CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.697147 0.000000 2.887621 2.343943 0.000000 4.234293 6.648390 5.536553 0.000000 2.811565 5.378122 4.681546 1.547726 0.000000 5.381140 7.932269 7.023806 1.546395 2.574498 0.000000 1.893463 4.120291 3.149766 2.556285 1.538434 3.940146 0.000000 6.752504 9.209243 8.044909 2.574447 3.955093 1.543686 5.130703 0.000000 1.890782 1.383903 1.301992 5.430571 4.277632 6.796776 2.883073 8.001117 0.000000 4.544235 6.693960 5.447767 1.109863 2.185607 2.179693 2.785517 2.798279 5.475430 0.000000 4.546215 6.870385 5.494042 1.110003 2.186954 2.180027 2.790624 2.803657 5.566925 1.778055 0.000000 2.966108 5.437467 5.099978 2.182967 1.107703 2.804718 2.174937 4.242329 4.520039 2.539014 3.100282 0.000000 2.966046 5.650279 5.145766 2.182438 1.108068 2.806442 2.177834 4.247143 4.627091 3.099038 2.538233 1.779075 0.000000 5.455077 7.965403 7.304264 2.178305 2.794322 1.109017 4.223063 2.181662 6.945263 2.533676 3.093245 2.567065 3.122773 0.000000 5.462690 8.119230 7.341836 2.178854 2.800522 1.108943 4.230227 2.182081 7.021999 3.093326 2.530861 3.128455 2.575546 1.775014 0.000000 2.471909 4.427854 3.044239 2.818813 2.187277 4.257845 1.105020 5.286673 3.091725 3.149688 2.597685 3.097374 2.529851 4.783994 4.443363 0.000000 2.464178 4.137401 2.957404 2.832546 2.194996 4.268404 1.104055 5.296024 2.916514 2.607866 3.168998 2.532436 3.104425 4.446831 4.799428 1.803742 0.000000 6.994148 9.415194 8.062757 2.844202 4.284796 2.198992 5.295594 1.106447 8.139666 3.163618 2.620713 4.812776 4.475317 3.108761 2.547912 5.218310 5.527772 0.000000 6.984960 9.278260 8.023799 2.840395 4.277949 2.198393 5.286046 1.106402 8.069136 2.610758 3.166504 4.463915 4.811114 2.548735 3.108660 5.508940 5.218338 1.785980 0.000000 7.581294 10.106313 9.063676 3.537355 4.771198 2.202373 6.070129 1.105381 8.942735 3.813922 3.819618 4.926818 4.933107 2.527203 2.529775 6.273657 6.281183 1.786663 1.786785 0.000000 3.663987 1.018405 2.546289 7.465460 6.274690 8.808001 4.930470 10.028010 2.063896 7.440294 7.625469 6.371923 6.584133 8.870849 9.031274 5.129939 4.839228 10.193126 10.046348 10.960161 0.000000 2.734151 1.016166 3.256035 6.841834 5.457022 7.996625 4.408886 9.357899 2.103099 6.941942 7.185086 5.349158 5.658629 7.915419 8.135204 4.882302 4.503075 9.654133 9.465152 10.184178 1.763557 0.000000 2.992749 3.253481 1.031328 4.816893 4.168092 6.340730 2.649269 7.259276 1.988390 4.734833 4.645107 4.755494 4.662401 6.737027 6.676592 2.300310 2.482066 7.193881 7.245640 8.305070 3.562358 4.082587 0.000000 4.6830584 0.3888926 0.3655600 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= 123 123 123 123 123 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 17996 LenC2= 3403 LenP2D= 11226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.88D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -743.733589177858 -743.689377834228 0.044211343630 -743.938527237379 -0.249149403151 -743.854919405905 0.083607831474 -744.009644010158 -0.154724604253 -744.027594218622 -0.017950208464 -744.028131313121 -0.000537094499 -744.028191553069 -0.000060239948 -744.028301780487 -0.000110227418 -744.028301663093 0.000000117393 -744.028301949955 -0.000000286861 -744.028301958999 -0.000000009044 -744.028301966340 -0.000000007340 -744.028301967384 -0.000000001045 -744.028301967401 -0.000000000016 -744.028301967397 0.000000000004 -744.028301967 16 7.418143540072e+02 -2.785580736257e+03 7.822347775452e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.75723203e-01 -6.27427752e-01 6.23119005e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016369088 -0.058816262 -0.026508080 -0.010830116 -0.008979650 0.009159209 -0.016130671 0.018681357 0.008188092 -0.001685167 -0.005282733 -0.004130163 -0.002973998 0.002059837 0.001187492 -0.000228045 0.003330421 0.002181974 0.013849647 0.012807931 0.009701728 0.006092915 -0.000983552 -0.000267826 -0.012748375 0.016272573 0.007185236 0.000029635 0.001203605 0.007792827 0.000247737 0.007648187 -0.001990618 -0.000745626 -0.006507854 0.001541178 -0.000090558 -0.001385290 -0.006713514 -0.000775030 -0.007750154 0.001600076 -0.001054540 -0.001787070 -0.007684071 0.000914551 0.006557388 -0.002012355 -0.000189522 0.001134496 0.006057192 0.000569704 0.007036572 -0.001911217 0.000642234 0.001381578 0.007208428 0.007816914 -0.001154014 -0.000694390 -0.003370927 0.005861596 -0.002509693 0.003431049 -0.001198199 -0.000135022 0.000859101 0.009869236 -0.007246485 0.058816262 0.010250039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -744.046276257466 -744.046291021190 -0.000014763724 -744.046291021924 -0.000000000734 -744.046291039183 -0.000000017258 -744.046291043738 -0.000000004555 -744.046291044956 -0.000000001218 -744.046291044992 -0.000000000036 -744.046291044998 -0.000000000006 -744.046291045 8 7.411205798007e+02 -2.759626753982e+03 7.697236488306e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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= 8001 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 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 -88.082392 -14.013374 -13.968213 -9.993773 -9.931112 -9.904371 -9.897502 -9.894873 -9.883958 -7.683610 -5.706685 -5.702178 -5.692938 -0.867033 -0.780248 -0.741447 -0.704708 -0.656540 -0.599952 -0.550636 -0.527310 -0.521794 -0.488377 -0.434895 -0.423849 -0.398862 -0.397754 -0.377126 -0.357548 -0.348994 -0.333517 -0.329402 -0.306071 -0.301551 -0.290695 -0.282695 -0.280130 -0.209074 -0.204322 -0.196197 -0.010801 0.003823 0.021066 0.063163 0.082712 0.091893 0.096036 0.116794 0.127134 0.134146 0.140735 0.156238 0.162910 0.170170 0.175690 0.181322 0.190258 0.197339 0.209604 0.229625 0.236703 0.238792 0.264009 0.270828 0.279966 0.292739 0.296647 0.301849 0.322263 0.328116 0.347337 0.362955 0.377535 0.398085 0.429122 0.430366 0.434549 0.448597 0.469649 0.478955 0.504262 0.511091 0.530701 0.541436 0.557153 0.590714 0.629872 0.669583 0.685781 0.744579 0.814505 0.827142 0.839993 0.881699 0.918474 0.932668 0.971419 0.979703 0.989724 1.003295 1.035355 1.074330 1.078060 1.088133 1.124732 1.132369 1.143642 1.172106 1.192024 1.268251 1.296135 1.399983 1.453124 5.136235 5.146855 5.259737 7.401488 22.390537 22.486343 22.567656 22.616790 22.655559 22.668063 31.437444 31.522490 191.648252 121.096150 22.046819 22.047805 15.960702 15.957480 15.957956 15.958461 15.958917 15.957702 18.392406 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57.399228 57.381850 57.371162 80.071445 80.069964 495.186301 7.411205798007D+02 PT752.800S 2017-06-16T03:59:46.000+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 S N N C C C C C C H H H H H H H H H H H H H H 0.219225 -0.545784 -0.247256 -0.344512 -0.326440 -0.363138 -0.726607 -0.697416 -0.264686 0.194894 0.192272 0.216081 0.213551 0.201555 0.201875 0.258326 0.273129 0.212472 0.211989 0.220142 0.328410 0.331407 0.240511 0.00000 -9.90437 -9.89750 -9.89487 -9.88396 -7.68361 -5.70669 -5.70218 -5.69294 -0.86703 -0.78025 -0.74145 -0.70471 -0.65654 -0.59995 -0.55064 -0.52731 -0.52179 -0.48838 -0.43489 -0.42385 -0.39886 -0.39775 -0.37713 -0.35755 -0.34899 -0.33352 -0.32940 -0.30607 -0.30155 -0.29070 -0.28269 -0.28013 -0.20907 -0.20432 -0.19620 -0.01080 0.00382 0.02107 0.06316 0.08271 0.09189 0.09604 0.11679 0.12713 0.13415 0.14074 0.15624 0.16291 0.17017 0.17569 0.18132 0.19026 0.19734 0.20960 0.22963 0.23670 0.23879 0.26401 0.27083 0.27997 0.29274 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74106 1.22733 0.97795 1.00817 1.07814 0.84390 1.78890 1.79770 1.80840 0.21227 0.21142 0.20989 0.57805 0.68474 0.82009 0.35048 0.63225 0.89811 1.15908 0.83140 0.82148 0.71379 0.96828 0.97925 1.20284 0.19705 0.18514 0.53280 1.15972 0.83055 0.88091 0.73855 1.03999 0.93650 0.96919 0.24410 0.14038 0.36583 1.17432 0.81425 0.72555 0.61209 0.85411 0.88035 0.91434 0.04184 0.13905 0.18070 1.17429 0.81423 0.72280 0.62320 0.83939 0.89019 0.92813 0.02687 0.14413 0.17668 1.17431 0.81429 0.72483 0.60765 0.85002 0.88383 0.91584 0.04893 0.14193 0.18885 1.17437 0.81418 0.71897 0.78548 0.81867 0.86719 0.94342 0.10054 0.17879 0.29243 1.17426 0.81436 0.72482 0.68558 0.88726 0.89786 0.91488 0.17307 0.19451 0.22518 1.17465 0.81436 0.78061 0.39238 0.82936 0.87772 0.77417 0.15311 0.07402 0.22551 0.51289 0.29835 0.51289 0.29922 0.51148 0.27472 0.51157 0.27725 0.51380 0.28976 0.51382 0.28956 0.51119 0.23296 0.50913 0.21575 0.51071 0.27902 0.51071 0.27897 0.51110 0.27066 0.48689 0.18271 0.49108 0.18323 0.50164 0.24456 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 S N N C C C C C C H H H H H H H H H H H H H H 0.131160 -0.591104 -0.305717 -0.336616 -0.339925 -0.350476 -0.694023 -0.691798 -0.095879 0.188760 0.187892 0.213792 0.211186 0.196443 0.196618 0.255842 0.275117 0.210273 0.210324 0.218236 0.330406 0.325688 0.253800 0.00000 5.48747234e-01 -4.08486724e-01 8.71852600e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3948 -1.0383 0.2216 1.7529 -59.0318 -65.0055 -66.9482 9.0141 -1.3189 -2.6096 4.6300 -1.3437 -3.2864 9.0141 -1.3189 -2.6096 -46.1903 17.8414 -5.4185 3.5150 -42.3600 6.2660 12.7023 7.8631 -3.5827 8.1272 -3170.2658 -317.5030 -138.0027 108.7429 -42.8468 -34.3592 -38.3134 34.1305 -28.8717 -652.9151 -641.1020 -79.6035 -43.8448 13.1971 -21.1674 0 -744.046291 5.025E-9 2.966E-5 3.4423097,-0.9989774,-2.4433322,6.7017494,-0.9806002,-1.9401412 C01 [X(C6H14N2S1)] 0.5487472 -0.4084867 0.0871853 @ 0.000018064 -0.000014608 -0.000003627 0.000083994 0.000078052 0.000036883 0.000067687 -0.000028382 -0.000052171 0.000006880 0.000014767 0.000003616 -0.000022564 -0.000005378 0.000008021 -0.000003973 -0.000012305 -0.000007068 0.000058355 0.000038246 -0.000016968 -0.000009891 0.000001230 0.000007250 -0.000151937 -0.000000431 0.000039961 -0.000000571 -0.000009624 -0.000004407 0.000002293 -0.000005345 0.000006968 -0.000004503 0.000007878 -0.000009428 0.000008677 0.000009119 0.000001468 0.000001521 0.000004257 -0.000003798 0.000002131 0.000008762 0.000006824 -0.000007003 -0.000012961 0.000004377 -0.000011518 -0.000025659 0.000004465 0.000003299 -0.000005171 0.000009631 0.000001873 -0.000010547 -0.000000364 -0.000003000 -0.000001954 0.000001848 -0.000002801 -0.000031681 -0.000006118 -0.000017206 0.000006651 -0.000047257 -0.000019806 -0.000004918 0.000019892 132.14260000000002 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,7.2/rA:23SNN2CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000088445 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H14N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.14260000000002 0 1 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,7.2/rA:23SNN2CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31567.inp" -scrdir="/scratch/" chk=000088445-Freq.chk nprocshared=8 mem=31GB #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 000088445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 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| 0.000178 0.000056 0.103256 0.035530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.077262e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 504.7362170027 126 284 126 40 40 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 0 132.14260000000002 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,7.2/rA:23SNN2CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.697147 0.000000 2.887621 2.343942 0.000000 4.234293 6.648389 5.536552 0.000000 2.811565 5.378123 4.681547 1.547725 0.000000 5.381141 7.932269 7.023807 1.546396 2.574498 0.000000 1.893463 4.120291 3.149766 2.556284 1.538435 3.940147 0.000000 6.752504 9.209243 8.044909 2.574448 3.955093 1.543685 5.130703 0.000000 1.890782 1.383903 1.301992 5.430571 4.277633 6.796776 2.883074 8.001117 0.000000 4.544236 6.693959 5.447767 1.109864 2.185608 2.179694 2.785517 2.798279 5.475431 0.000000 4.546216 6.870385 5.494042 1.110003 2.186954 2.180028 2.790624 2.803657 5.566925 1.778055 0.000000 2.966108 5.437467 5.099978 2.182966 1.107702 2.804718 2.174937 4.242329 4.520039 2.539014 3.100282 0.000000 2.966046 5.650279 5.145766 2.182438 1.108068 2.806443 2.177834 4.247143 4.627091 3.099039 2.538233 1.779075 0.000000 5.455077 7.965402 7.304264 2.178305 2.794322 1.109017 4.223063 2.181662 6.945263 2.533676 3.093246 2.567065 3.122773 0.000000 5.462690 8.119229 7.341836 2.178854 2.800522 1.108943 4.230227 2.182081 7.021999 3.093327 2.530861 3.128454 2.575546 1.775014 0.000000 2.471909 4.427854 3.044238 2.818813 2.187278 4.257846 1.105020 5.286673 3.091725 3.149689 2.597685 3.097375 2.529852 4.783994 4.443363 0.000000 2.464178 4.137401 2.957404 2.832545 2.194995 4.268404 1.104055 5.296024 2.916514 2.607865 3.168997 2.532436 3.104424 4.446831 4.799427 1.803741 0.000000 6.994148 9.415193 8.062757 2.844202 4.284795 2.198992 5.295594 1.106446 8.139666 3.163618 2.620713 4.812775 4.475318 3.108760 2.547912 5.218310 5.527771 0.000000 6.984960 9.278260 8.023799 2.840395 4.277949 2.198394 5.286046 1.106402 8.069137 2.610758 3.166504 4.463915 4.811115 2.548735 3.108660 5.508940 5.218338 1.785980 0.000000 7.581294 10.106313 9.063676 3.537355 4.771198 2.202372 6.070129 1.105382 8.942735 3.813923 3.819619 4.926818 4.933107 2.527203 2.529774 6.273658 6.281183 1.786663 1.786786 0.000000 3.663988 1.018405 2.546289 7.465460 6.274691 8.808002 4.930470 10.028010 2.063896 7.440295 7.625470 6.371923 6.584133 8.870849 9.031274 5.129939 4.839228 10.193126 10.046349 10.960161 0.000000 2.734151 1.016166 3.256034 6.841834 5.457023 7.996625 4.408886 9.357899 2.103099 6.941942 7.185086 5.349159 5.658629 7.915419 8.135204 4.882302 4.503076 9.654133 9.465152 10.184178 1.763557 0.000000 2.992750 3.253481 1.031328 4.816892 4.168093 6.340731 2.649270 7.259276 1.988391 4.734833 4.645106 4.755494 4.662401 6.737028 6.676592 2.300310 2.482066 7.193880 7.245641 8.305070 3.562359 4.082587 0.000000 C6H14N2S 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 0 132.14260000000002 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,7.2/rA:23SNN2CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 4.6830574 0.3888926 0.3655600 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 17996 LenC2= 3403 LenP2D= 11226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.88D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -743.754304961546 -743.571059685314 0.183245276233 -743.919585691184 -0.348526005870 -743.903833049924 0.015752641260 -744.011054770968 -0.107221721044 -744.044691200334 -0.033636429366 -744.045986494432 -0.001295294098 -744.046127952865 -0.000141458432 -744.046148762562 -0.000020809697 -744.046273631769 -0.000124869207 -744.046273604627 0.000000027142 -744.046273648994 -0.000000044367 -744.046273720652 -0.000000071658 -744.046273738664 -0.000000018012 -744.046273738960 -0.000000000296 -744.046273738979 -0.000000000019 -744.046273738973 0.000000000006 -744.046273739 17 7.411206825056e+02 -2.759626976171e+03 7.697238029235e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104329. IVT= 68200 IEndB= 68200 NGot= 4160749568 MDV= 4128669368 LenX= 4128669368 LenY= 4128653051 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= 8001 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= 4160749208 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33054220. 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= 8001 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= 4.78D-15 1.39D-09 XBig12= 1.60D+02 5.98D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.78D-15 1.39D-09 XBig12= 7.42D+01 2.34D+00. 69 vectors produced by pass 2 Test12= 4.78D-15 1.39D-09 XBig12= 4.13D-01 1.02D-01. 68 vectors produced by pass 3 Test12= 4.78D-15 1.39D-09 XBig12= 2.05D-04 2.73D-03. 30 vectors produced by pass 4 Test12= 4.78D-15 1.39D-09 XBig12= 9.46D-09 1.24D-05. 3 vectors produced by pass 5 Test12= 4.78D-15 1.39D-09 XBig12= 3.13D-13 9.61D-08. 1 vectors produced by pass 6 Test12= 4.78D-15 1.39D-09 XBig12= 7.80D-17 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 309 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.264 -1.442 96.430 -4.286 -1.465 64.552 188.601 -4.058 201.092 -9.454 -3.237 105.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT378.600S 2017-06-16T04:00:46.000+02:00 -88.08239 -14.01337 -13.96821 -9.99377 -9.93111 -9.90437 -9.89750 -9.89487 -9.88396 -7.68361 -5.70668 -5.70217 -5.69293 -0.86703 -0.78025 -0.74144 -0.70470 -0.65654 -0.59995 -0.55063 -0.52731 -0.52179 -0.48838 -0.43489 -0.42385 -0.39886 -0.39775 -0.37712 -0.35755 -0.34899 -0.33352 -0.32940 -0.30607 -0.30155 -0.29069 -0.28269 -0.28013 -0.20907 -0.20432 -0.19620 -0.01080 0.00383 0.02107 0.06316 0.08271 0.09189 0.09603 0.11679 0.12713 0.13414 0.14074 0.15623 0.16291 0.17017 0.17569 0.18132 0.19026 0.19734 0.20961 0.22964 0.23671 0.23879 0.26403 0.27083 0.27998 0.29275 0.29665 0.30187 0.32229 0.32813 0.34734 0.36295 0.37755 0.39810 0.42913 0.43036 0.43454 0.44861 0.46965 0.47896 0.50427 0.51110 0.53070 0.54145 0.55717 0.59073 0.62986 0.66958 0.68580 0.74458 0.81452 0.82715 0.83999 0.88170 0.91848 0.93267 0.97142 0.97971 0.98973 1.00330 1.03536 1.07434 1.07806 1.08813 1.12474 1.13237 1.14365 1.17211 1.19203 1.26824 1.29614 1.40005 1.45312 5.13621 5.14685 5.25974 7.40149 22.39054 22.48635 22.56766 22.61679 22.65556 22.66807 31.43744 31.52249 191.64825 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 S N N C C C C C C H H H H H H H H H H H H H H 0.131108 -0.591128 -0.305733 -0.336657 -0.339897 -0.350422 -0.694103 -0.691822 -0.095749 0.188777 0.187899 0.213790 0.211186 0.196426 0.196615 0.255849 0.275128 0.210271 0.210330 0.218234 0.330407 0.325684 0.253806 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S N N C C C C C C 0.131108 0.064964 -0.051926 0.040019 0.085079 0.042619 -0.163125 -0.052987 -0.095749 0.00000 5.27341578e-01 -3.89076305e-01 2.14436705e-01 1.39264404e+02 -1.44212220e+00 9.64299918e+01 -4.28627631e+00 -1.46467035e+00 6.45520374e+01 0.0020 0.0021 0.0023 1.0864 6.7481 17.3503 28.7002 51.3722 61.5639 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 28.3767 51.1448 61.5141 70.9245 109.4302 135.5658 161.2028 221.0047 226.1656 323.2272 360.6267 397.7428 411.5362 450.9874 472.4683 575.5886 597.0744 707.5805 718.9908 732.8375 763.7178 837.2488 895.3945 949.7311 1005.7812 1035.9814 1058.5176 1066.1170 1072.6932 1079.7109 1111.9239 1197.3346 1227.1500 1255.0877 1258.3085 1284.4609 1289.4893 1294.3022 1337.1808 1353.5497 1390.7325 1453.5917 1466.9512 1470.6927 1477.1023 1480.0915 1489.0798 1591.7283 1666.9600 2958.7715 2970.7941 2973.7699 2984.0731 2999.3111 3002.5754 3023.9651 3045.2003 3070.3148 3073.6105 3083.4489 3453.7477 3544.4698 3700.3614 3.8678 1.8810 3.7656 3.9262 1.8269 2.2223 3.9957 4.1836 1.1538 3.2518 1.2087 3.9832 3.6616 2.0943 1.6944 3.7028 4.2990 5.9288 1.1552 1.0701 1.1069 1.1881 1.8216 1.1960 4.1441 1.3037 2.7982 1.1599 2.4190 1.9819 2.3015 1.6037 1.2611 1.3988 2.0393 1.3829 1.0504 1.1326 1.4060 1.5968 1.2155 1.0845 1.0663 1.0728 1.0428 1.0695 1.0908 1.2120 5.1024 1.0586 1.0590 1.0367 1.0593 1.0986 1.0563 1.1025 1.1041 1.1010 1.0992 1.1085 1.0780 1.0447 1.1046 0.0018 0.0029 0.0084 0.0116 0.0129 0.0241 0.0612 0.1204 0.0348 0.2002 0.0926 0.3713 0.3654 0.2510 0.2229 0.7228 0.9030 1.7489 0.3519 0.3386 0.3804 0.4907 0.8605 0.6356 2.4699 0.8244 1.8472 0.7768 1.6400 1.3613 1.6765 1.3545 1.1189 1.2982 1.9025 1.3443 1.0291 1.1179 1.4812 1.7237 1.3851 1.3501 1.3519 1.3671 1.3405 1.3804 1.4250 1.8092 8.3536 5.4603 5.5067 5.4016 5.5575 5.8231 5.6106 5.9399 6.0325 6.1149 6.1184 6.2097 7.5763 7.7326 8.9117 0.7697 1.2604 1.4111 1.3545 0.7912 0.3893 2.1551 0.7630 0.0256 1.4819 72.3699 2.2337 13.9556 86.5347 145.0309 50.6644 79.6024 4.7476 63.3681 10.7131 0.3423 2.7475 2.7084 0.0937 2.7766 178.0004 7.0984 5.7446 0.1155 10.7108 14.5989 0.1552 25.3597 49.4081 225.9718 16.8395 0.5388 0.6581 2.6613 0.4736 11.2967 5.8990 0.8793 1.6716 12.6465 1.8547 19.2292 79.5287 270.6297 5.5842 44.8094 35.1052 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