Gaussian 09 GINC-KIMIK2072 CBGUSER 000100739 EM64L-G09RevD.01 25-Jul-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 199.53149999999994 0 1 AuxInfo=1/0/N:12,9,11,13,10,1,8,6,7,5,3,2,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNN2NCC3CCC3HHHHHHHHH/rB:;;;;;s4s5;;s5;s2s5s6;s6;s1s9;s3s8s11;s9;s9;s11;s11;s6;s12;s12;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18273.inp" -scrdir="/scratch/" chk=000100739.chk nprocshared=4 mem=3GB #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 000100739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 11 12 12 12 10 13 7 7 9 10 10 11 18 13 21 22 12 14 15 13 16 17 19 20 1.781 1.2353 1.2279 1.2356 1.4911 1.4575 1.4038 1.3931 1.4453 1.0135 1.3784 1.0147 1.015 1.5194 1.0963 1.0973 1.5113 1.0944 1.094 1.0943 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 10 10 11 4 13 13 21 5 5 5 12 12 14 2 2 5 6 6 6 13 13 16 1 1 1 9 9 19 3 3 8 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 10 10 11 18 18 5 21 22 22 12 14 15 14 15 15 5 6 6 13 16 17 16 17 17 9 19 20 19 20 20 8 11 11 118.4655 120.167 121.3671 121.9868 120.8671 117.1244 113.6067 120.8481 122.5759 116.576 112.5939 109.9512 107.8566 111.4664 108.8287 105.8471 122.7274 121.8981 115.3744 109.7116 109.8274 108.1374 111.098 108.803 109.2031 111.3325 107.5331 107.6728 111.1663 111.1128 107.8473 123.6983 123.9333 112.3236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 7 10 10 10 7 7 9 9 11 11 18 18 10 10 10 18 18 18 21 21 22 22 5 5 5 14 14 14 15 15 15 6 6 16 16 17 17 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 4 4 12 14 15 12 14 15 2 6 2 6 2 5 2 5 13 16 17 13 16 17 3 11 3 11 1 19 20 1 19 20 1 19 20 3 8 3 8 3 8 -0.2038 -179.9964 -89.79 35.1519 150.1225 90.0001 -145.0581 -30.0875 179.7932 -0.1126 0.0067 -179.8991 0.0014 179.9081 -178.2571 1.6496 -90.0058 32.3822 151.4627 88.3147 -149.2973 -30.2168 1.4715 179.1218 -178.5447 -0.8945 -179.8073 60.323 -59.7968 56.0835 -63.7861 176.0941 -60.2824 179.8479 59.7281 -29.9994 152.3568 -151.6288 30.7274 88.1197 -89.5241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 132 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4499 LenP2D= 15085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.40D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00345 0.00460 0.00791 0.00869 0.01093 0.01558 0.01819 0.01895 0.01970 0.03317 0.03579 0.04548 0.04672 0.04942 0.05531 0.05799 0.05990 0.06813 0.08959 0.09584 0.12650 0.13869 0.15275 0.15767 0.15948 0.16059 0.16198 0.17837 0.22023 0.22251 0.22539 0.23165 0.24381 0.24703 0.25434 0.25970 0.26745 0.28285 0.29578 0.30997 0.34012 0.34083 0.34251 0.34333 0.34410 0.34539 0.35258 0.38212 0.39007 0.42248 0.45200 0.45293 0.45740 0.47772 0.50342 0.52870 0.79579 0.87068 0.90685 RFO step: Lambda=-2.86411919D-07. 1 2 3 0.00271782 0.00000449 0.00000000 0.00000326 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.56101 2.39106 2.39171 2.40926 2.65754 2.79775 2.74723 2.57667 2.75375 1.94699 2.60291 1.92727 1.92546 2.90475 2.08469 2.07993 2.91151 2.09405 2.09399 2.07760 2.07668 2.15029 2.03798 2.09491 2.10294 2.13267 2.04758 2.00129 2.06811 2.13709 2.07799 1.93411 1.87202 1.88518 1.92433 1.92000 1.92737 2.08667 2.18962 2.00690 1.88103 1.93564 1.93567 1.92550 1.92489 1.86172 1.89201 1.84899 1.85008 1.96325 1.95203 1.94984 2.14989 2.12292 2.01038 0.02813 -3.11657 -1.64929 0.45201 2.52961 1.49550 -2.68638 -0.60878 3.10866 -0.02962 -0.03593 3.10898 0.00039 3.13844 -3.14071 -0.00266 -3.13707 -1.02775 1.03753 0.00405 2.11337 -2.10454 -0.00133 3.13998 -3.14096 0.00035 3.12136 1.08272 -1.12831 1.05147 -0.98718 3.08498 -1.07835 -3.11699 0.95517 0.00038 -3.14093 -2.11528 1.02660 2.11571 -1.02560 -0.00001 0.00008 0.00010 -0.00012 -0.00001 -0.00013 0.00007 -0.00009 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 0.00007 -0.00001 -0.00002 -0.00012 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00006 0.00006 -0.00004 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00004 0.00006 -0.00007 0.00007 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00004 0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00009 0.00028 0.00025 -0.00029 0.00019 -0.00043 0.00010 -0.00028 -0.00020 -0.00006 -0.00020 0.00000 -0.00010 0.00022 0.00003 -0.00011 -0.00001 -0.00013 -0.00009 -0.00002 -0.00004 -0.00013 -0.00024 0.00037 -0.00006 -0.00059 0.00066 0.00007 -0.00032 0.00000 0.00032 -0.00021 0.00023 0.00012 -0.00030 -0.00017 0.00034 -0.00023 0.00011 0.00012 0.00002 0.00024 0.00000 -0.00046 0.00014 0.00005 0.00003 -0.00006 -0.00003 -0.00020 0.00003 0.00024 -0.00035 0.00033 0.00002 -0.00016 -0.00022 0.00155 0.00120 0.00180 0.00161 0.00126 0.00186 0.00000 -0.00012 -0.00005 -0.00018 -0.00105 -0.00092 0.00086 0.00099 0.00109 0.00068 0.00090 -0.00073 -0.00114 -0.00092 -0.00014 -0.00018 0.00069 0.00065 0.00052 0.00070 0.00052 0.00055 0.00073 0.00055 0.00043 0.00061 0.00043 0.00229 0.00234 0.00226 0.00230 0.00239 0.00243 -0.00005 -0.00007 -0.00003 0.00000 -0.00009 -0.00011 0.00010 0.00006 -0.00004 -0.00001 0.00019 -0.00002 0.00004 0.00015 -0.00004 0.00001 -0.00030 0.00008 0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00008 0.00009 0.00002 -0.00009 0.00012 -0.00003 0.00019 0.00006 -0.00006 -0.00010 -0.00007 -0.00001 0.00005 -0.00003 -0.00002 -0.00016 0.00011 0.00007 -0.00015 0.00008 0.00005 0.00000 0.00005 0.00011 -0.00003 -0.00015 0.00003 0.00029 -0.00031 0.00002 -0.00008 0.00045 0.00272 0.00275 0.00273 0.00216 0.00220 0.00218 -0.00143 -0.00140 -0.00091 -0.00089 -0.00092 -0.00094 0.00086 0.00084 0.00083 0.00060 0.00078 -0.00087 -0.00109 -0.00091 0.00054 0.00068 0.00014 0.00028 0.00030 0.00025 0.00035 0.00017 0.00012 0.00021 0.00029 0.00024 0.00034 0.00131 0.00117 0.00136 0.00123 0.00135 0.00121 -0.00013 0.00021 0.00023 -0.00029 0.00010 -0.00054 0.00020 -0.00022 -0.00024 -0.00007 0.00000 -0.00002 -0.00006 0.00038 -0.00001 -0.00010 -0.00031 -0.00005 -0.00008 -0.00006 -0.00006 -0.00013 -0.00026 0.00040 -0.00008 -0.00068 0.00074 0.00009 -0.00041 0.00012 0.00029 -0.00002 0.00029 0.00006 -0.00039 -0.00024 0.00033 -0.00018 0.00008 0.00010 -0.00014 0.00036 0.00007 -0.00061 0.00022 0.00009 0.00003 -0.00001 0.00008 -0.00023 -0.00012 0.00027 -0.00006 0.00002 0.00004 -0.00024 0.00024 0.00426 0.00395 0.00453 0.00377 0.00346 0.00404 -0.00143 -0.00153 -0.00097 -0.00107 -0.00197 -0.00186 0.00172 0.00183 0.00191 0.00129 0.00168 -0.00161 -0.00223 -0.00184 0.00040 0.00050 0.00083 0.00093 0.00082 0.00095 0.00086 0.00072 0.00085 0.00077 0.00073 0.00085 0.00077 0.00360 0.00351 0.00362 0.00352 0.00374 0.00365 3.56088 2.39127 2.39194 2.40897 2.65764 2.79722 2.74743 2.57645 2.75351 1.94691 2.60291 1.92726 1.92541 2.90512 2.08468 2.07983 2.91120 2.09400 2.09391 2.07754 2.07661 2.15016 2.03771 2.09531 2.10286 2.13199 2.04833 2.00138 2.06770 2.13721 2.07828 1.93409 1.87231 1.88524 1.92394 1.91976 1.92770 2.08649 2.18970 2.00699 1.88089 1.93600 1.93575 1.92489 1.92512 1.86181 1.89205 1.84897 1.85016 1.96303 1.95191 1.95011 2.14982 2.12295 2.01042 0.02789 -3.11633 -1.64503 0.45596 2.53414 1.49927 -2.68292 -0.60474 3.10724 -0.03114 -0.03690 3.10791 -0.00158 3.13658 -3.13898 -0.00083 -3.13516 -1.02647 1.03921 0.00244 2.11114 -2.10638 -0.00092 3.14048 -3.14013 0.00127 3.12218 1.08366 -1.12744 1.05219 -0.98633 3.08575 -1.07762 -3.11614 0.95594 0.00398 -3.13742 -2.11166 1.03012 2.11945 -1.02195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000037 0.009577 0.002718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.566557e-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 1 2 3 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 11 12 12 12 10 13 7 7 9 10 10 11 18 13 21 22 12 14 15 13 16 17 19 20 1.8844 1.2653 1.2656 1.2749 1.4063 1.4805 1.4538 1.3635 1.4572 1.0303 1.3774 1.0199 1.0189 1.5371 1.1032 1.1007 1.5407 1.1081 1.1081 1.0994 1.0989 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 9 10 10 11 4 13 13 21 5 5 5 12 12 14 2 2 5 6 6 6 13 13 16 1 1 1 9 9 19 3 3 8 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 10 10 11 18 18 5 21 22 22 12 14 15 14 15 15 5 6 6 13 16 17 16 17 17 9 19 20 19 20 20 8 11 11 123.2027 116.7675 120.0296 120.4894 122.1928 117.3178 114.6656 118.4938 122.4462 119.0599 110.8164 107.2588 108.0128 110.256 110.008 110.4302 119.5572 125.4559 114.9866 107.775 110.9042 110.906 110.3228 110.2881 106.6684 108.4044 105.9392 106.002 112.4862 111.8432 111.7176 123.1794 121.6345 115.1861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 7 7 7 10 10 10 7 7 9 9 11 11 18 18 10 10 10 18 18 18 21 21 22 22 5 5 5 14 14 14 15 15 15 6 6 16 16 17 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 4 4 12 14 15 12 14 15 2 6 2 6 2 5 2 5 13 16 17 13 16 17 3 11 3 11 1 19 20 1 19 20 1 19 20 3 8 3 8 3 1.6116 -178.5663 -94.4974 25.8985 144.9362 85.6861 -153.918 -34.8803 178.1133 -1.6968 -2.0587 178.1312 0.0223 179.8195 -179.9493 -0.1521 -179.7408 -58.886 59.4459 0.2321 121.0869 -120.5812 -0.0759 179.9074 -179.9636 0.0198 178.841 62.0352 -64.6473 60.2446 -56.5612 176.7563 -61.7848 -178.5905 54.727 0.0216 -179.9621 -121.1967 58.8197 121.2212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.53149999999994 AuxInfo=1/0/N:12,9,11,13,10,1,8,6,7,5,3,2,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNN2NCC3CCC3HHHHHHHHH/rB:;;;;;s4s5;;s5;s2s5s6;s6;s1s9;s3s8s11;s9;s9;s11;s11;s6;s12;s12;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.824090 0.000000 7.460893 3.979888 0.000000 4.618676 4.601542 5.820783 0.000000 4.057776 2.317676 4.482397 2.286022 0.000000 6.181445 2.298954 2.773650 3.979181 2.363762 0.000000 4.911509 3.657740 4.719068 1.235636 1.491119 2.750266 0.000000 8.411439 4.090157 2.299110 7.379937 5.560013 3.593474 6.188786 0.000000 2.729327 2.837746 5.654740 2.684776 1.457512 3.725637 2.533677 6.600877 0.000000 4.899801 1.235283 3.583129 3.570265 1.403799 1.393072 2.509558 4.262801 2.494998 0.000000 7.296734 2.816985 2.421456 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74381 1.22406 0.97368 1.01216 1.08333 0.92003 1.78849 1.79747 1.80259 0.22830 0.22774 0.22741 0.74434 0.85656 0.92043 0.64247 0.84143 0.95996 1.13247 0.85923 0.97173 0.84429 1.29367 1.05009 1.05873 0.43514 0.23853 0.36780 1.13247 0.85924 0.97366 0.83401 1.16252 1.15028 1.08958 0.40081 0.40059 0.22317 1.13269 0.85887 0.99333 0.91793 1.03829 1.27103 1.00492 0.20539 0.40722 0.34940 1.15943 0.83072 0.84603 0.72917 0.97547 0.94028 1.09653 0.11819 0.11309 0.38438 1.15907 0.83127 0.81997 0.68750 0.93917 1.02212 1.17590 0.09969 0.20675 0.43257 1.16061 0.82948 0.97303 0.86154 1.03086 0.85137 0.77104 0.07514 0.15946 0.20811 1.15913 0.83129 0.82827 0.71361 1.07221 1.08219 0.99157 0.36046 0.36619 0.20552 1.17423 0.81428 0.73392 0.60716 0.83706 0.91117 0.92704 0.10405 0.12136 0.12133 1.17441 0.81448 0.79652 0.08550 0.85741 0.86719 0.80387 0.07025 0.05989 0.13980 1.17421 0.81424 0.73571 0.63908 0.80037 0.96060 0.92985 0.08604 0.22012 0.14652 1.17430 0.81417 0.73273 0.75239 0.81980 0.90691 0.93073 0.12440 0.19874 0.15806 1.17454 0.81416 0.79761 0.18001 0.80052 0.79294 0.90257 0.10594 0.10324 0.07138 0.50759 0.22264 0.50656 0.21687 0.51118 0.23194 0.51410 0.22746 0.49002 0.16707 0.51237 0.20820 0.51124 0.19530 0.49054 0.17195 0.49558 0.18687 4.4335 -0.2402 2.8157 5.2575 -72.6546 -87.0181 -85.7898 6.2936 7.2757 -4.4417 9.1662 -5.1972 -3.9690 6.2936 7.2757 -4.4417 223.1958 -46.0954 15.2337 69.2174 12.1146 40.8116 17.3933 -14.8907 2.3759 -3.3270 -3571.4340 -907.0423 -365.9370 438.2041 -31.7897 179.0342 8.9895 -22.1731 25.2426 -761.7506 -687.7477 -204.1394 -3.1266 -39.5946 78.4166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.53149999999994 AuxInfo=1/0/N:12,9,11,13,10,1,8,6,7,5,3,2,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNN2NCC3CCC3HHHHHHHHH/rB:;;;;;s4s5;;s5;s2s5s6;s6;s1s9;s3s8s11;s9;s9;s11;s11;s6;s12;s12;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.787742 0.000000 8.753518 4.927811 0.000000 4.814265 4.605678 5.438737 0.000000 4.138350 2.351422 4.744974 2.258230 0.000000 6.247783 2.337025 2.667477 3.937466 2.376390 0.000000 5.028936 3.591864 4.327218 1.274926 1.406309 2.663416 0.000000 9.768196 5.276352 2.325329 7.330401 6.057625 3.681353 6.098429 0.000000 2.782584 2.824981 6.215264 2.750467 1.480507 3.743453 2.539660 7.395291 0.000000 4.976064 1.265295 4.025972 3.571839 1.453770 1.363513 2.435708 4.881976 2.541572 0.000000 7.338833 2.845757 2.453800 5.390294 3.742242 1.457222 4.115489 2.465205 4.987821 2.449270 0.000000 1.884407 3.381617 6.923325 3.472932 2.484377 4.487877 3.396556 8.008965 1.537127 3.310982 5.628200 0.000000 8.619822 4.341260 1.265638 5.955054 4.774890 2.422410 4.729470 1.377403 6.165763 3.720482 1.540706 6.829612 0.000000 2.958307 3.834945 6.706417 2.359122 2.092371 4.436536 2.628643 8.105867 1.103170 3.391727 5.774575 2.180346 6.820199 0.000000 2.968415 2.504383 6.545132 3.708392 2.100268 3.955708 3.348073 7.450892 1.100652 2.648128 5.005184 2.175299 6.320039 1.809998 0.000000 7.271214 2.850258 3.178990 5.897060 4.118344 2.122208 4.650408 2.757009 5.224974 2.769337 1.108125 5.583788 2.188066 6.136050 5.232251 0.000000 7.575437 2.857616 3.178697 5.919417 4.122332 2.122203 4.667003 2.756051 5.216040 2.773030 1.108089 6.010340 2.187596 5.994978 5.007611 1.777698 0.000000 6.621603 3.259318 2.185281 3.495356 2.565540 1.030302 2.268918 3.836285 4.042145 2.101806 2.136132 4.823413 2.463004 4.533549 4.453112 2.880244 2.877741 0.000000 2.428495 4.118801 6.927145 3.123125 2.792415 4.746082 3.271872 8.222374 2.205485 3.781965 5.965075 1.099420 6.995385 2.533346 3.106540 5.924878 6.508293 4.883404 0.000000 2.429068 2.920495 6.785804 4.243248 2.803242 4.310672 3.883233 7.590237 2.197135 3.138543 5.234194 1.098930 6.521827 3.104650 2.507215 4.996965 5.615950 4.821477 1.819481 0.000000 10.647892 6.244303 2.561770 7.907831 6.842668 4.487697 6.723019 1.019870 8.230479 5.758868 3.405158 8.855095 2.068262 8.882174 8.345016 3.720475 3.718882 4.461939 8.994244 8.478057 0.000000 9.857008 5.214482 3.245026 7.884749 6.374534 4.039647 6.621649 1.018911 7.607237 5.066121 2.634484 8.171092 2.107449 8.402539 7.540168 2.668150 2.666774 4.419609 8.487373 7.645750 1.757213 0.000000 1.5612627 0.2524960 0.2233966 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4410 LenP2D= 14741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.32D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1099.42400631374 -1099.35519004603 0.068816267713 -1096.93299187972 2.422198166306 -1099.28573096029 -2.352739080566 -1099.58782750579 -0.302096545502 -1099.62054312851 -0.032715622723 -1099.74807485778 -0.127531729270 -1099.76756985614 -0.019494998363 -1099.77235044016 -0.004780584013 -1099.77348972430 -0.001139284140 -1099.77363770062 -0.000147976320 -1099.77374393157 -0.000106230950 -1099.77376647404 -0.000022542476 -1099.77386763973 -0.000101165682 -1099.77386512196 0.000002517770 -1099.77386793555 -0.000002813591 -1099.77386794435 -0.000000008798 -1099.77386802569 -0.000000081349 -1099.77386803733 -0.000000011634 -1099.77386803764 -0.000000000310 -1099.77386803766 -0.000000000022 -1099.77386803767 -0.000000000009 -1099.77386804 22 1.096401925051e+03 -4.370218717115e+03 1.284923077319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74426306e+00 -9.45149487e-02 1.10777782e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.030320596 0.018173180 0.006642208 -0.002801021 0.039854782 0.015542336 -0.013372436 -0.010645572 -0.043877183 -0.026210079 -0.007490772 -0.006213351 -0.026005626 -0.024473364 -0.012893364 -0.017543808 -0.006260525 0.008368331 0.036605229 0.019708951 0.012402849 0.008805878 0.006501414 0.001361027 -0.001265735 0.009513067 0.017147398 0.035415324 -0.036399973 -0.012704393 -0.012642483 -0.002626661 0.004798609 0.026206434 -0.014513872 -0.017224367 0.024414642 0.018483805 0.028509293 -0.003038448 -0.006763986 -0.003686209 0.002838715 0.003587134 0.002797023 -0.000153644 0.002904852 0.004651962 0.005109172 -0.005127456 0.003158217 -0.006965154 -0.004239057 -0.004882091 -0.001587848 -0.003671591 -0.003148508 0.003745547 0.002746124 0.001410833 0.000954031 -0.000164050 -0.006263055 -0.002188096 0.000903570 0.004102434 0.043877183 0.015881301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.79303847139 -1099.79307819392 -0.000039722525 -1099.79307516615 0.000003027768 -1099.79307854198 -0.000003375825 -1099.79307856258 -0.000000020601 -1099.79307863768 -0.000000075102 -1099.79307863911 -0.000000001427 -1099.79307863922 -0.000000000113 -1099.79307863927 -0.000000000049 -1099.79307863926 0.000000000005 -1099.79307864 10 1.095784809703e+03 -4.329598360834e+03 1.264939256750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.692978 -18.812785 -18.767526 -18.764793 -14.141118 -14.095476 -14.054015 -14.048540 -10.056863 -10.039804 -9.973968 -9.966101 -9.961737 -9.171592 -6.997510 -6.983738 -6.983370 -1.075869 -0.993289 -0.980684 -0.898364 -0.871483 -0.861613 -0.781371 -0.717814 -0.698265 -0.640252 -0.598099 -0.567825 -0.557161 -0.527331 -0.501471 -0.474207 -0.461698 -0.444434 -0.444014 -0.439444 -0.429160 -0.388256 -0.386377 -0.382541 -0.369504 -0.368519 -0.356779 -0.353270 -0.345806 -0.271186 -0.263253 -0.256979 -0.255673 -0.252711 -0.241782 -0.237738 -0.214528 -0.131465 -0.053297 -0.035873 -0.017221 0.022705 0.064220 0.068067 0.078772 0.082545 0.090508 0.104131 0.108366 0.135596 0.139030 0.145004 0.159798 0.174771 0.178748 0.187331 0.208453 0.214822 0.228335 0.231384 0.236901 0.255816 0.265507 0.273778 0.302699 0.313859 0.317095 0.334193 0.351656 0.357486 0.369987 0.374231 0.396055 0.420415 0.437745 0.442120 0.448080 0.474554 0.478385 0.491674 0.521399 0.543120 0.573165 0.585298 0.590348 0.613697 0.633823 0.645262 0.674672 0.699064 0.707879 0.724148 0.734821 0.757074 0.763488 0.776992 0.787981 0.819502 0.844306 0.858598 0.869922 0.883475 0.894428 0.931785 0.946494 0.949390 1.034832 1.040249 1.052942 1.067085 1.073052 1.098927 1.137718 1.157559 1.234979 1.319251 1.329879 1.418412 1.448221 1.621600 1.655490 1.670264 5.901387 5.902501 5.917166 8.656365 22.338764 22.385877 22.469517 22.550816 22.582538 31.288000 31.414777 31.437631 31.479862 41.474215 41.509072 41.525648 217.530594 137.017142 29.116593 29.117765 29.117666 22.048931 22.043898 22.045954 22.044689 15.959193 15.958646 15.957146 15.957976 15.957514 21.398387 20.479604 20.497496 20.498020 2.475756 2.380867 2.496771 2.391472 2.074617 2.126656 2.266236 1.994516 2.041390 2.177501 1.833623 1.734858 1.487626 1.446797 1.666983 2.000624 1.198881 1.592741 1.473748 1.511689 1.542546 1.982459 2.048542 1.489810 2.131762 2.062542 1.681877 1.841955 1.407928 2.257314 1.988150 2.289131 2.294272 2.354906 1.945954 2.414672 2.568613 2.521713 2.131952 2.502324 2.409930 1.365979 1.692615 2.082841 1.875688 1.428922 1.661504 1.704305 1.934216 1.752853 1.672077 1.695196 1.313998 1.710782 1.429089 2.001132 1.867160 1.573021 1.523766 1.198036 1.641190 2.097067 1.350400 1.334907 1.762994 1.578695 2.420480 1.932124 2.164945 1.727870 1.996023 2.742500 1.779251 2.512104 2.587776 2.219138 2.705105 2.967981 1.999130 3.158316 2.704700 2.427185 2.471239 2.157362 2.318498 2.610851 2.208176 2.786589 2.586908 2.556844 3.053934 2.735702 2.792015 2.800742 2.864655 2.608420 2.647329 2.791636 2.818699 2.950001 3.021397 2.714105 3.177669 2.930121 2.604175 3.122084 2.851857 2.533185 2.557089 3.006158 2.697879 3.000852 2.759818 3.224074 3.416937 3.156736 3.163924 3.720717 3.796547 5.096670 5.112015 4.997772 16.519434 16.531033 16.559237 34.763207 57.397110 57.407811 57.408880 57.386011 57.380930 80.083177 80.073947 80.066783 80.074685 105.845002 105.846702 105.845291 561.712917 1.095784809703D+03 PT2606.900S 2017-07-25T08:00:57.000+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 Cl O O O N N N N C C C C C H H H H H H H H H 0.005734 -0.251679 -0.226315 -0.179079 -0.193279 -0.374015 0.079379 -0.610449 -0.351594 0.330670 -0.506741 -0.612237 0.257099 0.269763 0.276571 0.256872 0.258447 0.342908 0.279428 0.293455 0.337511 0.317552 0.00000 -14.09548 -14.05402 -14.04854 -10.05686 -10.03980 -9.97397 -9.96610 -9.96174 -9.17159 -6.99751 -6.98374 -6.98337 -1.07587 -0.99329 -0.98068 -0.89836 -0.87148 -0.86161 -0.78137 -0.71781 -0.69826 -0.64025 -0.59810 -0.56783 -0.55716 -0.52733 -0.50147 -0.47421 -0.46170 -0.44443 -0.44401 -0.43944 -0.42916 -0.38826 -0.38638 -0.38254 -0.36950 -0.36852 -0.35678 -0.35327 -0.34581 -0.27119 -0.26325 -0.25698 -0.25567 -0.25271 -0.24178 -0.23774 -0.21453 -0.13147 -0.05330 -0.03587 -0.01722 0.02270 0.06422 0.06807 0.07877 0.08255 0.09051 0.10413 0.10837 0.13560 0.13903 0.14500 0.15980 0.17477 0.17875 0.18733 0.20845 0.21482 0.22834 0.23138 0.23690 0.25582 0.26551 0.27378 0.30270 0.31386 0.31710 0.33419 0.35166 0.35749 0.36999 0.37423 0.39605 0.42041 0.43774 0.44212 0.44808 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74383 1.22404 0.97400 1.01229 1.08363 0.92687 1.78497 1.80219 1.80017 0.22908 0.22776 0.22790 0.69310 0.91171 0.88648 0.62563 0.96984 0.92172 1.13252 0.85919 0.97358 0.85865 1.29662 1.04101 1.04121 0.44336 0.30604 0.32244 1.13253 0.85919 0.97441 0.85920 1.29741 1.03494 1.04304 0.46091 0.28750 0.31472 1.13274 0.85886 0.99227 0.92999 1.09710 1.09470 1.10176 0.28135 0.36188 0.38129 1.15945 0.83070 0.84752 0.72769 0.97038 1.01042 1.02690 0.15927 0.21383 0.23569 1.15908 0.83122 0.82264 0.69894 0.93985 1.08667 1.10971 0.08869 0.30954 0.34416 1.16048 0.82962 0.95982 0.85369 1.08075 0.79829 0.81053 0.14053 0.14389 0.16916 1.15912 0.83131 0.82617 0.72117 0.97185 1.07377 1.09956 0.18477 0.34394 0.38904 1.17429 0.81427 0.73693 0.61707 0.78046 0.92948 0.93834 0.07207 0.10839 0.16287 1.17446 0.81447 0.79648 0.10788 0.85135 0.83003 0.82321 0.06512 0.08783 0.11062 1.17424 0.81430 0.73264 0.64724 0.79489 0.92861 0.94429 0.06547 0.15818 0.17276 1.17446 0.81414 0.73645 0.76268 0.73245 0.92977 0.92504 0.10443 0.18691 0.20247 1.17458 0.81418 0.79337 0.23049 0.87157 0.80471 0.79197 0.08784 0.09790 0.11801 0.50351 0.22735 0.50451 0.22126 0.50639 0.22835 0.50639 0.22758 0.46570 0.14191 0.50918 0.21267 0.50850 0.19898 0.48535 0.16455 0.49120 0.17958 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 Cl O O O N N N N C C C C C H H H H H H H H H -0.045214 -0.274617 -0.263858 -0.231929 -0.181832 -0.390490 0.053234 -0.600713 -0.334168 0.338553 -0.432618 -0.568785 0.215369 0.269143 0.274235 0.265267 0.266033 0.392395 0.278151 0.292523 0.350100 0.329223 0.00000 2.44184689e+00 9.41558101e-01 6.09444157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2066 2.3932 1.5491 6.8300 -67.9060 -91.2926 -88.2697 11.2661 7.1996 -9.1430 14.5834 -8.8032 -5.7802 11.2661 7.1996 -9.1430 332.5730 -11.9415 -12.9381 43.3895 17.2140 19.5221 29.5938 -4.1259 2.3360 11.3754 -4056.5274 -650.1623 -353.2323 504.9290 172.6404 272.1747 -172.5438 107.2067 -162.0439 -947.3818 -853.9329 -187.6497 -64.6891 37.5195 90.6331 0 -1099.7930786 6.629E-9 6.316E-5 10.8424092,-6.5449498,-4.2974593,8.3760825,5.3527103,-6.7976312 C01 [X(C5H9Cl1N4O3)] 2.4418469 0.9415581 0.6094442 @ 0.000012845 -0.000003024 -0.000006297 -0.000005291 0.000074771 0.000037383 -0.000033138 -0.000076541 -0.000065545 0.000108296 0.000039883 0.000023109 -0.000164289 0.000035732 0.000064269 0.000078516 -0.000036354 0.000064934 -0.000143612 -0.000000258 -0.000055058 0.000028831 0.000021548 0.000053213 0.000154649 -0.000151623 0.000016820 0.000154132 -0.000134434 -0.000084648 -0.000057740 0.000019259 -0.000054287 -0.000037465 0.000098866 -0.000082329 -0.000049749 0.000124198 0.000082999 -0.000000434 0.000017281 -0.000004958 -0.000001214 0.000044282 -0.000037367 0.000050342 -0.000018311 0.000011264 0.000011615 0.000001205 -0.000001402 -0.000047260 0.000014946 0.000015828 -0.000013052 -0.000016082 0.000028827 -0.000003397 -0.000024711 0.000016063 -0.000028447 -0.000019830 -0.000009961 -0.000014138 -0.000010801 -0.000012858 199.53149999999994 AuxInfo=1/0/N:12,9,11,13,10,1,8,6,7,5,3,2,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNN2NCC3CCC3HHHHHHHHH/rB:;;;;;s4s5;;s5;s2s5s6;s6;s1s9;s3s8s11;s9;s9;s11;s11;s6;s12;s12;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000100739 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H9ClN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.53149999999994 0 1 AuxInfo=1/0/N:12,9,11,13,10,1,8,6,7,5,3,2,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNN2NCC3CCC3HHHHHHHHH/rB:;;;;;s4s5;;s5;s2s5s6;s6;s1s9;s3s8s11;s9;s9;s11;s11;s6;s12;s12;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28819.inp" -scrdir="/scratch/" chk=000100739-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 000100739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 0 0 0 0 0 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 (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| 0.000189 0.000064 0.111989 0.036173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.541182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.0812128488 156 360 156 54 54 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 22 22 22 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 0 199.53149999999994 AuxInfo=1/0/N:12,9,11,13,10,1,8,6,7,5,3,2,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNN2NCC3CCC3HHHHHHHHH/rB:;;;;;s4s5;;s5;s2s5s6;s6;s1s9;s3s8s11;s9;s9;s11;s11;s6;s12;s12;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.787743 0.000000 8.753518 4.927811 0.000000 4.814266 4.605678 5.438736 0.000000 4.138351 2.351421 4.744974 2.258231 0.000000 6.247783 2.337025 2.667478 3.937465 2.376390 0.000000 5.028937 3.591864 4.327219 1.274925 1.406309 2.663416 0.000000 9.768196 5.276351 2.325329 7.330401 6.057625 3.681353 6.098429 0.000000 2.782585 2.824982 6.215264 2.750467 1.480506 3.743452 2.539660 7.395291 0.000000 4.976064 1.265295 4.025972 3.571839 1.453769 1.363512 2.435708 4.881976 2.541572 0.000000 7.338833 2.845757 2.453800 5.390295 3.742242 1.457222 4.115490 2.465204 4.987821 2.449271 0.000000 1.884407 3.381617 6.923325 3.472933 2.484378 4.487877 3.396557 8.008965 1.537128 3.310982 5.628201 0.000000 8.619822 4.341259 1.265638 5.955054 4.774890 2.422410 4.729471 1.377403 6.165762 3.720482 1.540705 6.829612 0.000000 2.958308 3.834945 6.706417 2.359122 2.092371 4.436535 2.628643 8.105867 1.103170 3.391727 5.774575 2.180347 6.820199 0.000000 2.968416 2.504383 6.545132 3.708393 2.100268 3.955707 3.348073 7.450891 1.100653 2.648128 5.005184 2.175300 6.320039 1.809999 0.000000 7.271215 2.850257 3.178991 5.897060 4.118344 2.122209 4.650409 2.757009 5.224974 2.769337 1.108126 5.583787 2.188067 6.136050 5.232251 0.000000 7.575437 2.857615 3.178697 5.919417 4.122331 2.122203 4.667003 2.756051 5.216040 2.773030 1.108089 6.010340 2.187596 5.994978 5.007610 1.777697 0.000000 6.621604 3.259318 2.185281 3.495356 2.565540 1.030302 2.268919 3.836285 4.042145 2.101806 2.136132 4.823414 2.463004 4.533549 4.453112 2.880245 2.877741 0.000000 2.428496 4.118801 6.927145 3.123125 2.792415 4.746082 3.271872 8.222373 2.205485 3.781964 5.965075 1.099420 6.995385 2.533347 3.106540 5.924878 6.508293 4.883404 0.000000 2.429068 2.920495 6.785804 4.243249 2.803242 4.310672 3.883233 7.590237 2.197135 3.138543 5.234194 1.098930 6.521827 3.104650 2.507214 4.996965 5.615950 4.821477 1.819481 0.000000 10.647893 6.244303 2.561770 7.907831 6.842668 4.487698 6.723020 1.019870 8.230479 5.758868 3.405158 8.855095 2.068262 8.882174 8.345016 3.720475 3.718882 4.461939 8.994244 8.478057 0.000000 9.857009 5.214482 3.245026 7.884749 6.374534 4.039648 6.621650 1.018911 7.607238 5.066122 2.634484 8.171093 2.107449 8.402540 7.540168 2.668151 2.666774 4.419609 8.487373 7.645750 1.757213 0.000000 C5H9ClN4O3 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 0 199.53149999999994 AuxInfo=1/0/N:12,9,11,13,10,1,8,6,7,5,3,2,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNN2NCC3CCC3HHHHHHHHH/rB:;;;;;s4s5;;s5;s2s5s6;s6;s1s9;s3s8s11;s9;s9;s11;s11;s6;s12;s12;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5612625 0.2524960 0.2233966 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= 5050 NPrTT= 25499 LenC2= 4410 LenP2D= 14741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.32D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1099.43995630986 -1099.39964294494 0.040313364920 -1097.03431232469 2.365330620255 -1099.29699235736 -2.262680032676 -1099.69547123501 -0.398478877649 -1099.43117572583 0.264295509178 -1099.76934320056 -0.338167474732 -1099.78996703095 -0.020623830384 -1099.79272046348 -0.002753432536 -1099.79300651377 -0.000286050286 -1099.79305121447 -0.000044700701 -1099.79305503480 -0.000003820324 -1099.79308999795 -0.000034963159 -1099.79308705762 0.000002940331 -1099.79309026013 -0.000003202509 -1099.79309024770 0.000000012434 -1099.79309034799 -0.000000100295 -1099.79309036391 -0.000000015919 -1099.79309036436 -0.000000000451 -1099.79309036438 -0.000000000013 -1099.79309036437 0.000000000004 -1099.79309036 21 1.095784843907e+03 -4.329598497207e+03 1.264939350088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929958. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.98D-15 1.45D-09 XBig12= 3.13D+02 9.25D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.98D-15 1.45D-09 XBig12= 2.28D+02 3.70D+00. 66 vectors produced by pass 2 Test12= 7.98D-15 1.45D-09 XBig12= 9.61D-01 1.03D-01. 66 vectors produced by pass 3 Test12= 7.98D-15 1.45D-09 XBig12= 1.12D-03 2.96D-03. 53 vectors produced by pass 4 Test12= 7.98D-15 1.45D-09 XBig12= 2.55D-07 4.76D-05. 11 vectors produced by pass 5 Test12= 7.98D-15 1.45D-09 XBig12= 1.64D-11 4.50D-07. 2 vectors produced by pass 6 Test12= 7.98D-15 1.45D-09 XBig12= 2.96D-15 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 330 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.953 3.818 112.466 5.049 -5.008 57.699 209.018 11.280 283.465 11.925 -23.185 88.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT706.300S 2017-07-25T08:04:28.000+02:00 -100.69297 -18.81278 -18.76752 -18.76480 -14.14111 -14.09547 -14.05402 -14.04854 -10.05687 -10.03981 -9.97397 -9.96610 -9.96174 -9.17159 -6.99751 -6.98373 -6.98337 -1.07587 -0.99329 -0.98068 -0.89836 -0.87148 -0.86161 -0.78137 -0.71781 -0.69826 -0.64025 -0.59810 -0.56783 -0.55716 -0.52733 -0.50147 -0.47420 -0.46170 -0.44443 -0.44401 -0.43944 -0.42916 -0.38826 -0.38638 -0.38254 -0.36950 -0.36852 -0.35678 -0.35327 -0.34581 -0.27119 -0.26325 -0.25698 -0.25567 -0.25271 -0.24178 -0.23774 -0.21452 -0.13146 -0.05329 -0.03587 -0.01723 0.02270 0.06422 0.06807 0.07877 0.08253 0.09050 0.10413 0.10836 0.13560 0.13903 0.14501 0.15980 0.17477 0.17874 0.18733 0.20846 0.21482 0.22832 0.23136 0.23692 0.25583 0.26551 0.27379 0.30269 0.31384 0.31710 0.33420 0.35164 0.35746 0.36999 0.37423 0.39605 0.42042 0.43775 0.44212 0.44809 0.47455 0.47839 0.49168 0.52139 0.54312 0.57316 0.58530 0.59035 0.61370 0.63383 0.64529 0.67467 0.69906 0.70789 0.72416 0.73480 0.75706 0.76349 0.77701 0.78797 0.81952 0.84431 0.85860 0.86992 0.88348 0.89443 0.93180 0.94649 0.94939 1.03484 1.04025 1.05294 1.06709 1.07306 1.09893 1.13772 1.15756 1.23498 1.31924 1.32988 1.41843 1.44823 1.62159 1.65549 1.67027 5.90139 5.90248 5.91715 8.65638 22.33876 22.38588 22.46952 22.55081 22.58254 31.28801 31.41477 31.43764 31.47986 41.47422 41.50907 41.52564 217.53060 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 Cl O O O N N N N C C C C C H H H H H H H H H -0.045216 -0.274585 -0.263851 -0.231930 -0.181798 -0.390467 0.053237 -0.600678 -0.334386 0.338516 -0.432616 -0.568666 0.215329 0.269190 0.274290 0.265276 0.266027 0.392384 0.278127 0.292494 0.350101 0.329223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N N N N C C C C C -0.045216 -0.274585 -0.263851 -0.231930 -0.181798 0.001917 0.053237 0.078646 0.209095 0.338516 0.098686 0.001954 0.215329 0.00000 -2.27567373e+00 -1.42685766e+00 -7.90372611e-02 1.43952899e+02 3.81794380e+00 1.12465606e+02 5.04867091e+00 -5.00755283e+00 5.76988501e+01 -9.6090 0.0019 0.0021 0.0023 2.2417 4.9855 23.2976 26.3652 48.9012 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 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