Gaussian 09 GINC-KIMIK2027 CBGUSER 000275654 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.14079999999996 0 1 AuxInfo=1/0/N:11,12,10,7,8,9,6,5,4,2,3,1/E:(10,11)/CRV:2.2,6.3,7.1,9.1,10.1,11.1/rA:20SO1O1O1NN1CCC3CCC2HHHHHHHH/rB:s1;s1;;;;s5;s1s7;s1s4s5;s5;s10;s6s11;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29624.inp" -scrdir="/scratch/" chk=000275654.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 4 5 5 5 6 7 7 7 8 8 10 10 10 11 11 11 2 3 8 9 9 7 9 10 12 8 13 14 15 16 11 17 18 12 19 20 1.4377 1.4359 1.7811 1.8207 1.2077 1.4927 1.391 1.4772 1.1553 1.5267 1.1149 1.1148 1.11 1.1089 1.5444 1.1199 1.112 1.4505 1.1207 1.1146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 7 7 9 5 5 5 8 8 13 1 1 1 7 7 15 1 1 4 5 5 5 11 11 17 10 10 10 12 12 19 1 1 1 1 1 1 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 8 9 8 9 9 9 10 10 8 13 14 13 14 14 7 15 16 15 16 16 4 5 5 11 17 18 17 18 18 12 19 20 19 20 20 121.7571 108.8702 108.5501 109.0521 109.8287 95.6256 118.0159 119.0909 122.445 109.1581 109.7365 109.1428 110.9434 110.8542 106.9685 108.203 111.044 111.6449 111.1897 111.0579 103.7049 127.5807 107.7441 124.6658 110.9908 108.2717 109.9202 109.418 110.9169 107.21 110.9256 109.4681 111.0661 110.078 109.9743 105.176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 6 6 12 12 11 11 18 18 -1 -2 180.0681 estimate D2E/DX2|estimate D2E/DX2 179.6835 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 2 2 3 3 3 9 9 9 2 2 3 3 8 8 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 5 5 5 13 13 13 14 14 14 5 5 5 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 15 16 7 15 16 7 15 16 4 5 4 5 4 5 8 13 14 8 13 14 1 4 1 4 11 17 18 11 17 18 1 15 16 1 15 16 1 15 16 12 19 20 12 19 20 12 19 20 -104.1556 133.554 18.3533 120.8948 -1.3956 -116.5963 7.6524 -114.638 130.1613 -70.581 110.5059 64.7479 -114.1652 177.342 -1.5711 11.3827 -110.3975 132.6826 -176.1093 62.1105 -54.8094 -5.5555 175.4918 -177.796 3.2512 -92.6964 147.1927 30.3807 79.4641 -40.6468 -157.4589 -11.4016 110.7996 -134.2681 109.6459 -128.1528 -13.2206 -131.6557 -9.4545 105.4778 171.3685 -66.9637 48.7394 -69.2046 52.4632 168.1663 48.8674 170.5352 -73.7617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3964 LenP2D= 13564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.97D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00210 0.00238 0.00666 0.00788 0.01753 0.02613 0.03827 0.04261 0.04750 0.05044 0.05341 0.05463 0.05816 0.05988 0.06322 0.06746 0.07618 0.07741 0.08100 0.08912 0.09360 0.10185 0.11243 0.11993 0.12772 0.15834 0.16322 0.16471 0.20862 0.21506 0.22201 0.22732 0.23412 0.24342 0.25087 0.28196 0.29425 0.31530 0.31728 0.32116 0.32133 0.32164 0.32343 0.32665 0.32774 0.33461 0.35301 0.38330 0.44861 0.63051 0.93246 0.98043 1.32367 RFO step: Lambda=-1.34257810D-07. 1 2 3 0.00334813 0.00000541 0.00000000 0.00000378 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.10060 3.07702 3.66826 3.98000 2.33412 2.83017 2.57492 2.80040 2.25411 2.89481 2.09106 2.08633 2.07844 2.07547 2.94668 2.08411 2.08574 2.78062 2.08936 2.09004 2.13425 1.84999 1.90016 1.94379 2.00857 1.52530 2.09898 2.09106 2.08299 1.90801 1.92141 1.88306 1.92287 1.93093 1.89719 1.78830 1.83891 1.86481 1.99205 1.98656 1.97154 2.17210 1.80756 2.30343 1.94647 1.89151 1.89150 1.91226 1.92757 1.89338 1.93894 1.91262 1.92880 1.90722 1.89897 1.87607 3.12140 3.14559 -1.31397 2.88058 0.77938 2.61058 0.52194 -1.57926 0.58654 -1.50210 2.67989 -1.60220 1.52697 0.86842 -2.28560 2.83058 -0.32344 0.55863 -1.55588 2.65949 -2.73652 1.43215 -0.63566 -0.06320 3.06461 -3.05194 0.07587 -1.50018 2.67664 0.62522 1.48926 -0.61710 -2.66852 -0.74575 1.23255 -2.75219 1.36787 -2.93701 -0.63857 -2.81707 -0.83877 1.45968 3.07309 -1.10087 0.96343 -1.11593 0.99330 3.05760 0.96870 3.07792 -1.14097 -0.00017 -0.00001 0.00006 0.00004 -0.00008 -0.00004 0.00002 0.00001 -0.00007 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00004 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00012 -0.00038 0.00007 -0.00007 -0.00035 0.00002 -0.00012 -0.00011 0.00035 0.00006 -0.00002 -0.00002 -0.00003 0.00015 0.00000 0.00002 -0.00008 0.00002 0.00000 0.00002 -0.00005 0.00071 -0.00006 -0.00074 0.00018 -0.00006 -0.00003 0.00030 0.00009 0.00011 0.00016 -0.00015 -0.00014 -0.00008 -0.00012 0.00020 0.00004 -0.00015 -0.00037 0.00041 0.00018 -0.00006 -0.00011 0.00010 -0.00015 0.00010 -0.00005 -0.00011 0.00012 -0.00019 0.00007 -0.00004 0.00013 0.00009 -0.00006 0.00004 0.00030 -0.00113 -0.00099 -0.00158 -0.00107 -0.00093 -0.00153 -0.00033 -0.00020 -0.00079 0.00017 0.00059 0.00020 0.00062 0.00012 0.00054 0.00065 0.00070 0.00063 0.00214 0.00219 0.00212 -0.00080 -0.00033 -0.00226 -0.00179 0.00310 0.00320 0.00309 0.00455 0.00465 0.00453 -0.00008 0.00002 0.00011 0.00002 0.00012 0.00021 -0.00026 -0.00015 -0.00006 0.00041 0.00051 0.00045 0.00026 0.00035 0.00030 0.00030 0.00039 0.00034 -0.00008 0.00004 0.00025 0.00031 -0.00002 0.00002 0.00007 0.00002 0.00004 -0.00006 -0.00005 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00010 0.00042 0.00019 -0.00044 -0.00011 -0.00006 0.00008 -0.00003 -0.00007 0.00010 0.00008 -0.00017 0.00008 -0.00002 -0.00016 0.00014 -0.00017 0.00000 0.00006 0.00009 -0.00002 -0.00007 0.00009 -0.00001 0.00010 -0.00006 0.00005 -0.00008 0.00001 0.00004 -0.00004 0.00001 -0.00004 -0.00003 0.00007 -0.00001 -0.00024 -0.00003 -0.00002 -0.00011 -0.00013 -0.00012 -0.00021 0.00037 0.00038 0.00029 -0.00033 -0.00022 -0.00030 -0.00020 -0.00021 -0.00010 0.00059 0.00078 0.00071 0.00048 0.00067 0.00059 -0.00022 -0.00011 -0.00011 0.00000 0.00111 0.00099 0.00096 0.00099 0.00087 0.00084 -0.00060 -0.00052 -0.00033 -0.00062 -0.00055 -0.00036 -0.00071 -0.00063 -0.00044 -0.00053 -0.00058 -0.00052 -0.00038 -0.00044 -0.00038 -0.00039 -0.00045 -0.00039 -0.00033 0.00016 -0.00012 0.00039 -0.00010 -0.00033 0.00009 -0.00010 -0.00007 0.00029 0.00001 0.00001 -0.00004 -0.00003 0.00012 -0.00001 0.00002 -0.00007 -0.00001 0.00000 0.00004 -0.00015 0.00114 0.00013 -0.00119 0.00007 -0.00013 0.00004 0.00026 0.00002 0.00021 0.00025 -0.00031 -0.00005 -0.00010 -0.00028 0.00034 -0.00013 -0.00015 -0.00030 0.00049 0.00016 -0.00013 -0.00002 0.00009 -0.00005 0.00005 -0.00001 -0.00020 0.00012 -0.00015 0.00003 -0.00004 0.00009 0.00006 0.00001 0.00002 0.00006 -0.00116 -0.00101 -0.00170 -0.00120 -0.00105 -0.00174 0.00004 0.00018 -0.00050 -0.00016 0.00036 -0.00010 0.00042 -0.00009 0.00043 0.00124 0.00148 0.00134 0.00261 0.00286 0.00271 -0.00102 -0.00044 -0.00237 -0.00178 0.00421 0.00419 0.00405 0.00553 0.00552 0.00537 -0.00068 -0.00050 -0.00022 -0.00060 -0.00043 -0.00014 -0.00096 -0.00079 -0.00051 -0.00011 -0.00008 -0.00007 -0.00012 -0.00009 -0.00008 -0.00010 -0.00006 -0.00005 3.10027 3.07718 3.66814 3.98038 2.33402 2.82984 2.57501 2.80031 2.25405 2.89510 2.09107 2.08634 2.07841 2.07544 2.94680 2.08410 2.08576 2.78055 2.08935 2.09004 2.13430 1.84985 1.90130 1.94392 2.00738 1.52537 2.09886 2.09110 2.08326 1.90802 1.92162 1.88331 1.92256 1.93087 1.89709 1.78802 1.83925 1.86467 1.99191 1.98626 1.97204 2.17226 1.80744 2.30341 1.94655 1.89146 1.89154 1.91226 1.92737 1.89351 1.93879 1.91265 1.92877 1.90731 1.89903 1.87608 3.12143 3.14565 -1.31513 2.87957 0.77769 2.60937 0.52089 -1.58099 0.58658 -1.50191 2.67939 -1.60236 1.52733 0.86832 -2.28518 2.83049 -0.32300 0.55987 -1.55440 2.66082 -2.73391 1.43501 -0.63296 -0.06422 3.06418 -3.05430 0.07409 -1.49598 2.68084 0.62927 1.49479 -0.61158 -2.66315 -0.74643 1.23205 -2.75241 1.36727 -2.93744 -0.63871 -2.81803 -0.83955 1.45917 3.07298 -1.10094 0.96336 -1.11605 0.99321 3.05752 0.96860 3.07786 -1.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000026 0.009870 0.003349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.020863e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 4 5 5 5 6 7 7 7 8 8 10 10 10 11 11 11 2 3 8 9 9 7 9 10 12 8 13 14 15 16 11 17 18 12 19 20 1.6408 1.6283 1.9412 2.1061 1.2352 1.4977 1.3626 1.4819 1.1928 1.5319 1.1065 1.104 1.0999 1.0983 1.5593 1.1029 1.1037 1.4714 1.1056 1.106 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 8 7 7 9 5 5 5 8 8 13 1 1 1 7 7 15 1 1 4 5 5 5 11 11 17 10 10 10 12 12 19 1 1 1 1 1 1 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 8 9 8 9 9 9 10 10 8 13 14 13 14 14 7 15 16 15 16 16 4 5 5 11 17 18 17 18 18 12 19 20 19 20 20 122.2837 105.9969 108.8713 111.3707 115.0827 87.3931 120.2629 119.809 119.3468 109.3207 110.0885 107.8913 110.1725 110.6339 108.7008 102.462 105.3617 106.8455 114.1362 113.8217 112.961 124.4524 103.5658 131.9771 111.5242 108.3753 108.3748 109.5646 110.4415 108.4828 111.0933 109.5849 110.5124 109.2757 108.803 107.4907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 6 12 11 18 -1 178.8431 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 3 3 3 9 9 9 2 2 3 3 8 8 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 5 5 5 13 13 13 14 14 14 5 5 5 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 7 15 16 7 15 16 7 15 16 4 5 4 5 4 5 8 13 14 8 13 14 1 4 1 4 11 17 18 11 17 18 1 15 16 1 15 16 1 15 16 12 19 20 12 19 20 12 19 -75.2848 165.0452 44.6554 149.575 29.905 -90.4847 33.6062 -86.0638 153.5464 -91.7993 87.4887 49.7569 -130.9551 162.1804 -18.5317 32.0072 -89.1455 152.3774 -156.7911 82.0561 -36.4209 -3.6209 175.5893 -174.8631 4.3471 -85.9542 153.3604 35.8224 85.3283 -35.357 -152.8951 -42.7285 70.6199 -157.689 78.3733 -168.2784 -36.5873 -161.406 -48.0577 83.6334 176.0753 -63.075 55.2006 -63.9379 56.9117 175.1873 55.5023 176.3519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.02015 -0.11692 0.21293 1.13495 0.99246 0.05377 -1.35454 -0.55644 0.12472 0.04750 0.06951 -0.27406 -0.01858 -0.06564 0.86161 -0.60770 0.82639 -0.37974 -0.44486 -0.16755 -0.18821 -0.52809 -0.14214 0.29689 -0.45215 0.28118 -0.83312 1.26030 0.46997 -0.52128 -0.35948 -1.28604 -0.26382 -1.43212 0.84093 -0.38541 0.29311 0.26271 -2.91532 -0.29316 -0.59353 0.17693 -0.24077 0.14284 0.05162 -0.22330 0.08228 -0.04969 0.00474 0.08692 -0.03134 0.16340 0.00424 0.06424 -0.03455 -0.09120 0.02530 -0.03335 -0.01202 -0.00933 0.00340 0.01693 1 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74091 1.22755 0.97489 1.00660 1.14399 0.44503 1.80056 1.80001 1.80083 0.20805 0.20829 0.20715 0.75612 0.75536 0.76143 0.43504 0.45948 0.19301 1.13254 0.85905 0.95752 1.02612 1.21252 1.23981 0.95943 0.45263 0.46863 0.25558 1.13254 0.85904 0.95819 1.02774 1.11093 1.21245 1.08781 0.36384 0.44632 0.35993 1.13249 0.85916 0.97960 0.83757 1.24814 1.09430 1.05316 0.37093 0.19821 0.35599 1.15922 0.83113 0.82263 0.67025 0.95856 0.95222 1.15731 0.13763 0.04705 0.41156 1.16037 0.82964 0.94997 0.72801 1.08370 0.82979 0.82790 0.14898 0.20431 0.20797 1.17430 0.81433 0.73234 0.61381 0.87018 0.79326 0.97151 0.06447 0.06272 0.23829 1.17410 0.81413 0.71625 0.75188 0.89250 0.87505 0.97905 0.08479 0.09395 0.26485 1.17439 0.81411 0.79475 0.30999 0.89901 0.87549 0.79472 0.10023 0.05300 0.15665 1.17434 0.81427 0.73517 0.64810 0.74600 0.98379 0.89522 0.02502 0.23035 0.10380 1.17421 0.81427 0.72680 0.63774 0.83623 0.96415 0.90348 0.05651 0.21294 0.09674 1.17457 0.81381 0.78255 0.29487 0.95311 0.79603 0.80486 0.11683 0.21157 0.20524 0.51002 0.24163 0.50848 0.23474 0.49787 0.19650 0.49769 0.19918 0.50132 0.22182 0.50802 0.24829 0.49518 0.21201 0.50099 0.24490 -1.1164 -6.2858 1.3601 6.5275 -117.4092 -74.6858 -80.3377 -10.2157 3.1503 -1.3688 -26.5983 16.1251 10.4732 -10.2157 3.1503 -1.3688 42.6256 -12.3530 19.1679 -13.3934 -20.5253 4.3820 -42.5922 -0.4091 3.0939 -2.7478 -4044.1389 -485.3556 -286.4643 -79.2025 -4.2607 -17.2068 15.0903 32.5379 16.0477 -540.5406 -579.3802 -113.3005 -6.1965 -0.2399 -7.4326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.14079999999996 AuxInfo=1/0/N:11,12,10,7,8,9,6,5,4,2,3,1/E:(10,11)/CRV:2.2,6.3,7.1,9.1,10.1,11.1/rA:20SO1O1O1NN1CCC3CCC2HHHHHHHH/rB:s1;s1;;;;s5;s1s7;s1s4s5;s5;s10;s6s11;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.640765 0.000000 1.628291 2.863102 0.000000 2.984078 3.830562 3.672548 0.000000 2.763817 3.567244 4.024878 2.373519 0.000000 7.532536 7.795489 8.829589 5.738118 4.921319 0.000000 2.719943 3.308486 4.081276 3.680910 1.497661 5.723869 0.000000 1.941162 2.866302 2.953475 3.992259 2.471380 7.181556 1.531869 0.000000 2.106123 3.059949 3.161439 1.235163 1.362589 5.702141 2.481236 2.798565 0.000000 4.218958 4.897000 5.418624 2.939974 1.481909 3.528459 2.577908 3.830642 2.455999 0.000000 4.932067 5.133949 6.322505 3.567789 2.514582 2.664126 3.370246 4.763183 3.262278 1.559314 0.000000 6.364274 6.603109 7.697585 4.706279 3.806810 1.192825 4.633778 6.078573 4.582216 2.499613 1.471438 0.000000 3.052502 3.052327 4.592010 4.142514 2.146122 5.713389 1.106541 2.177187 3.000814 3.032997 3.305289 4.602875 0.000000 3.721187 4.382461 4.926985 4.449491 2.116088 5.569360 1.104039 2.181170 3.323904 2.684399 3.596028 4.607824 1.796309 0.000000 2.471637 3.748636 2.936250 4.206562 2.863488 7.548579 2.221309 1.099864 3.132201 4.101927 5.294578 6.508096 3.116492 2.511724 0.000000 2.491987 2.930305 3.401408 4.956230 3.426366 7.924180 2.216283 1.098291 3.764695 4.739595 5.501533 6.821597 2.442969 2.727219 1.832597 0.000000 4.591327 5.448596 5.555636 2.640778 2.107789 3.639131 3.441139 4.460806 2.591394 1.102862 2.190780 2.784544 4.019485 3.572187 4.546620 5.469045 0.000000 4.821648 5.562724 5.982391 3.925820 2.108426 3.558213 2.684348 3.985956 3.310731 1.103726 2.202687 2.732835 3.222492 2.322579 4.131880 4.823331 1.790615 0.000000 4.776902 4.847345 6.119821 3.089223 2.793539 3.209433 3.834222 5.044820 3.069147 2.193104 1.105640 2.112270 3.707360 4.314425 5.628560 5.795607 2.503911 3.109033 0.000000 4.910389 4.854276 6.436335 4.194325 2.747083 3.199395 3.108635 4.563742 3.636395 2.205296 1.106001 2.106525 2.720649 3.327174 5.256537 5.112678 3.108536 2.586427 1.783461 0.000000 1.9155522 0.3815089 0.3609882 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3932 LenP2D= 13294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.57D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -965.092932180510 -964.704497076758 0.388435103752 -965.471150660950 -0.766653584192 -965.509903874958 -0.038753214008 -965.570376737691 -0.060472862733 -965.615871423589 -0.045494685899 -965.620036594794 -0.004165171204 -965.620389843037 -0.000353248244 -965.620413878697 -0.000024035659 -965.620415724595 -0.000001845899 -965.620403256639 0.000012467957 -965.620402813649 0.000000442990 -965.620403480544 -0.000000666895 -965.620403528521 -0.000000047977 -965.620403564255 -0.000000035735 -965.620403565240 -0.000000000985 -965.620403565451 -0.000000000211 -965.620403565483 -0.000000000032 -965.620403565494 -0.000000000010 -965.620403565 19 9.637687774437e+02 -3.928336349888e+03 1.170621006102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.39224897e-01 -2.47303432e+00 5.35093180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.107073156 -0.057996130 0.038130811 0.042227892 0.016829000 -0.203589583 0.135215087 0.072592481 0.141753119 -0.008398541 0.064321050 -0.006095762 0.007915718 -0.012551270 0.000245813 -0.083676885 -0.001253135 0.016246692 -0.017621198 -0.007223126 0.002164745 -0.001828835 -0.068921673 0.015793063 -0.053941951 -0.042157342 0.020617025 0.006351244 0.009878812 0.010635299 0.012005014 0.005527861 -0.014549238 0.070579699 0.001388525 -0.017128655 0.001178270 0.003604677 0.003142161 0.000749611 0.004458793 -0.004576897 -0.002322376 0.011228365 -0.001355905 -0.001704058 0.010376357 -0.002456137 0.001302652 -0.007359978 -0.005524544 0.004599658 0.001966529 -0.003761226 -0.003047884 -0.006129293 0.005483505 -0.002509964 0.001419499 0.004825712 0.203589583 0.046925961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -965.714795029811 -965.714932211605 -0.000137181793 -965.714892094263 0.000040117342 -965.714932491171 -0.000040396908 -965.714934784715 -0.000002293544 -965.715001690783 -0.000066906069 -965.715001636298 0.000000054486 -965.715001738719 -0.000000102422 -965.715001813411 -0.000000074692 -965.715001857840 -0.000000044429 -965.715001864856 -0.000000007016 -965.715001865051 -0.000000000195 -965.715001865068 -0.000000000017 -965.715001865050 0.000000000018 -965.715001865 14 9.620665927135e+02 -3.850943124838e+03 1.133419813263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.287719 -18.821788 -18.779114 -18.773894 -14.112038 -14.043215 -10.066889 -10.010267 -10.004984 -9.986268 -9.979267 -9.977978 -7.881096 -5.901326 -5.899530 -5.896971 -1.031772 -0.971657 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1.400223 1.438288 1.615734 5.067442 5.087351 5.103586 7.343476 22.326567 22.405588 22.446705 22.513163 22.563177 22.601640 31.402965 31.456149 41.400917 41.408516 41.473336 191.576748 121.097657 29.116652 29.119275 29.119842 22.046869 22.047920 15.956143 15.958597 15.958586 15.956955 15.954217 15.949802 18.403877 17.465790 17.471122 17.476123 2.569805 2.589496 2.083106 2.856900 2.206356 1.544476 1.655152 1.907232 1.723549 2.181073 1.559156 1.264468 1.679922 1.394393 1.139118 1.603441 1.548946 1.963828 1.529753 1.905877 1.783203 1.570519 1.762202 1.568982 2.104349 2.070666 1.582880 1.439636 1.998511 2.213627 2.286927 2.327403 2.318919 3.100923 2.205439 2.717724 1.868906 1.729514 2.616754 2.384441 1.219063 1.870594 1.720941 1.299738 1.425512 1.139012 1.387251 1.848075 1.356169 1.660165 1.454373 1.236136 1.578434 1.377153 1.594371 1.537781 1.338042 1.896721 1.470142 1.487085 1.526081 1.839689 1.910251 1.564714 1.806922 1.837841 2.077200 2.219402 1.903029 1.682282 1.838336 1.802170 2.145254 2.902663 2.638371 2.576026 2.756895 2.262771 2.052490 2.089206 2.513416 2.611085 2.430551 2.434451 2.455973 2.698362 2.652853 2.654150 2.802981 3.279482 2.601698 3.134356 2.787322 3.061815 3.311150 3.019482 2.884561 3.128403 3.107276 2.717264 2.610192 3.005479 2.916271 2.725937 2.778561 2.856558 3.686597 3.659680 4.621699 3.609449 4.630827 5.100523 13.869440 13.857261 13.867106 29.706782 57.404651 57.411974 57.407702 57.400930 57.384847 57.382558 80.072581 80.061007 105.857928 105.856250 105.844770 495.328736 9.620665927135D+02 PT1749.800S 2018-03-20T05:47:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O N N C C C C C C H H H H H H H H 1.075710 -0.563839 -0.558789 -0.129540 -0.147562 0.029374 -0.335205 -0.646561 0.027654 -0.356077 -0.423072 -0.153442 0.248342 0.256785 0.305628 0.303124 0.276859 0.243687 0.292814 0.254111 0.00000 -14.04322 -10.06689 -10.01027 -10.00498 -9.98627 -9.97927 -9.97798 -7.88110 -5.90133 -5.89953 -5.89697 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22.51316 22.56318 22.60164 31.40296 31.45615 41.40092 41.40852 41.47334 191.57675 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.28772 -18.82179 -18.77911 -18.77389 -14.11204 -14.04322 -10.06689 -10.01027 -10.00498 -9.98627 -9.97927 -9.97798 -7.88110 -5.90133 -5.89953 -5.89697 -1.03177 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0.22528 0.05304 0.23138 -0.05590 0.49401 0.48997 0.31424 0.36362 0.43387 0.42274 1.63688 0.73188 -0.20645 -1.01107 0.18031 -0.40869 -0.13241 -0.38412 0.01906 0.04018 0.96794 -0.03648 0.06338 -0.56907 -0.10834 -0.76898 -0.72362 -0.34576 -0.16974 0.34192 -0.25982 -0.05926 -0.13713 0.07287 -1.31569 0.21994 -0.81757 0.71500 -0.80390 -0.63266 -0.34879 1.83356 -0.27182 -0.19893 -0.53858 1.81707 -2.09079 -0.40237 -0.45295 0.25447 0.31050 0.22863 -0.07453 -0.05025 -0.00511 -0.01636 0.03093 -0.02831 -0.15180 -0.00205 0.04230 -0.02060 -0.11069 0.03770 -0.03145 -0.00107 -0.01037 -0.00142 0.00652 1 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74108 1.22730 0.97849 1.00526 1.13302 0.63639 1.79728 1.79793 1.79580 0.20935 0.20979 0.20851 0.69915 0.70491 0.69283 0.46913 0.51344 0.28782 1.13290 0.85891 0.97973 1.02221 1.22213 1.21719 0.80794 0.51288 0.51073 0.28312 1.13291 0.85886 0.98402 1.02086 0.96645 1.16943 1.10879 0.36051 0.47909 0.44630 1.13259 0.85905 0.98777 0.85069 1.20775 1.07110 1.07896 0.37543 0.19816 0.37399 1.15919 0.83115 0.82370 0.65657 0.95851 0.95769 1.16027 0.11678 0.02698 0.40518 1.16047 0.82958 0.95740 0.75420 1.05371 0.82255 0.82264 0.15733 0.21723 0.22009 1.17432 0.81430 0.73523 0.62236 0.87729 0.78427 0.97518 0.06619 0.06638 0.20523 1.17433 0.81410 0.72180 0.76090 0.86678 0.83633 0.94127 0.07460 0.17417 0.25283 1.17459 0.81416 0.78426 0.40039 0.84639 0.85943 0.75147 0.10414 0.04318 0.15139 1.17434 0.81424 0.73763 0.64955 0.73671 0.99256 0.89701 0.02323 0.25843 0.10231 1.17423 0.81426 0.72921 0.63801 0.82561 0.96873 0.90267 0.05630 0.19927 0.10015 1.17464 0.81387 0.78691 0.31900 0.93511 0.78108 0.79283 0.10357 0.21878 0.20899 0.50843 0.21479 0.51028 0.23929 0.50324 0.20174 0.50210 0.19658 0.50791 0.20869 0.51138 0.23869 0.50135 0.21008 0.50429 0.23551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O N N C C C C C C H H H H H H H H 0.892536 -0.547737 -0.527219 -0.135498 -0.096036 0.004784 -0.320747 -0.617121 0.070604 -0.385995 -0.408436 -0.134779 0.276780 0.250431 0.295022 0.301316 0.283397 0.249929 0.288570 0.260201 0.00000 -9.45046357e-01 -2.30099873e+00 8.06137778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4021 -5.8486 2.0490 6.6463 -122.1438 -75.3034 -81.2619 -8.1245 6.5050 -2.9627 -29.2408 17.5996 11.6412 -8.1245 6.5050 -2.9627 12.3224 -11.2235 28.7617 -18.4023 -24.0009 7.5613 -44.1118 3.8502 1.5908 -5.3440 -4410.6760 -503.0060 -332.1087 -54.2545 62.6119 -1.1017 -8.8209 81.9564 -4.9430 -587.0213 -616.9056 -127.0688 -18.0303 7.9458 7.9770 0 -965.7150019 7.411E-9 5.837E-5 -21.7398106,13.0849002,8.6549104,-6.0403494,4.8363322,-2.2026892 C01 [X(C6H8N2O3S1)] -0.9450464 -2.3009987 0.8061378 @ 0.000034121 -0.000010700 -0.000264864 0.000032696 -0.000011864 0.000180230 -0.000032495 0.000029229 0.000018105 -0.000008146 -0.000085267 -0.000017951 0.000021559 -0.000065226 -0.000037468 0.000072833 0.000002077 -0.000028165 -0.000073354 0.000104377 0.000005946 0.000055467 -0.000112274 0.000084111 0.000005687 0.000139446 0.000083596 0.000002868 0.000002106 0.000046850 -0.000046808 0.000003486 -0.000034813 -0.000044535 0.000003252 0.000022983 0.000013095 -0.000014901 -0.000001693 -0.000000899 -0.000014316 -0.000006939 -0.000026006 0.000004474 0.000004051 -0.000021280 0.000016519 -0.000028270 -0.000005005 0.000010649 -0.000007576 -0.000000986 0.000001879 -0.000013319 0.000009776 -0.000002161 -0.000002105 0.000011412 -0.000000784 -0.000002708 180.14079999999996 AuxInfo=1/0/N:11,12,10,7,8,9,6,5,4,2,3,1/E:(10,11)/CRV:2.2,6.3,7.1,9.1,10.1,11.1/rA:20SO1O1O1NN1CCC3CCC2HHHHHHHH/rB:s1;s1;;;;s5;s1s7;s1s4s5;s5;s10;s6s11;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000275654 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.14079999999996 0 1 AuxInfo=1/0/N:11,12,10,7,8,9,6,5,4,2,3,1/E:(10,11)/CRV:2.2,6.3,7.1,9.1,10.1,11.1/rA:20SO1O1O1NN1CCC3CCC2HHHHHHHH/rB:s1;s1;;;;s5;s1s7;s1s4s5;s5;s10;s6s11;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11141.inp" -scrdir="/scratch/" chk=000275654-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000248 0.000069 0.063264 0.028278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.058191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.7417215428 144 332 144 49 49 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.14079999999996 AuxInfo=1/0/N:11,12,10,7,8,9,6,5,4,2,3,1/E:(10,11)/CRV:2.2,6.3,7.1,9.1,10.1,11.1/rA:20SO1O1O1NN1CCC3CCC2HHHHHHHH/rB:s1;s1;;;;s5;s1s7;s1s4s5;s5;s10;s6s11;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.640765 0.000000 1.628290 2.863102 0.000000 2.984078 3.830562 3.672548 0.000000 2.763817 3.567244 4.024878 2.373520 0.000000 7.532536 7.795489 8.829589 5.738118 4.921319 0.000000 2.719944 3.308486 4.081276 3.680910 1.497661 5.723869 0.000000 1.941162 2.866302 2.953476 3.992259 2.471380 7.181556 1.531869 0.000000 2.106124 3.059949 3.161440 1.235163 1.362589 5.702141 2.481236 2.798565 0.000000 4.218958 4.897001 5.418624 2.939974 1.481909 3.528459 2.577908 3.830642 2.455999 0.000000 4.932068 5.133950 6.322505 3.567790 2.514583 2.664125 3.370246 4.763183 3.262278 1.559313 0.000000 6.364274 6.603109 7.697585 4.706279 3.806811 1.192825 4.633779 6.078573 4.582216 2.499613 1.471438 0.000000 3.052502 3.052327 4.592010 4.142513 2.146121 5.713388 1.106540 2.177186 3.000813 3.032997 3.305289 4.602875 0.000000 3.721187 4.382461 4.926985 4.449490 2.116087 5.569359 1.104039 2.181169 3.323903 2.684398 3.596027 4.607824 1.796309 0.000000 2.471637 3.748636 2.936250 4.206562 2.863488 7.548579 2.221310 1.099864 3.132201 4.101928 5.294579 6.508097 3.116491 2.511724 0.000000 2.491987 2.930306 3.401408 4.956230 3.426366 7.924180 2.216283 1.098290 3.764695 4.739595 5.501534 6.821597 2.442969 2.727219 1.832596 0.000000 4.591327 5.448596 5.555636 2.640779 2.107789 3.639131 3.441139 4.460806 2.591394 1.102862 2.190780 2.784545 4.019484 3.572186 4.546620 5.469044 0.000000 4.821648 5.562724 5.982391 3.925820 2.108426 3.558213 2.684348 3.985955 3.310730 1.103725 2.202686 2.732835 3.222491 2.322579 4.131881 4.823332 1.790615 0.000000 4.776903 4.847345 6.119821 3.089223 2.793539 3.209432 3.834222 5.044820 3.069147 2.193104 1.105641 2.112269 3.707360 4.314424 5.628560 5.795608 2.503912 3.109032 0.000000 4.910389 4.854276 6.436334 4.194325 2.747083 3.199394 3.108635 4.563742 3.636394 2.205296 1.106001 2.106525 2.720649 3.327173 5.256537 5.112678 3.108536 2.586427 1.783460 0.000000 C6H8N2O3S 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 0 180.14079999999996 AuxInfo=1/0/N:11,12,10,7,8,9,6,5,4,2,3,1/E:(10,11)/CRV:2.2,6.3,7.1,9.1,10.1,11.1/rA:20SO1O1O1NN1CCC3CCC2HHHHHHHH/rB:s1;s1;;;;s5;s1s7;s1s4s5;s5;s10;s6s11;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.9155523 0.3815089 0.3609882 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= 4278 NPrTT= 21596 LenC2= 3932 LenP2D= 13294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.57D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -965.143742418020 -965.199464244318 -0.055721826298 -965.281308038548 -0.081843794230 -961.794946257511 3.486361781037 -965.354724536700 -3.559778279189 -965.387484751744 -0.032760215044 -965.618712266773 -0.231227515029 -965.570619359941 0.048092906833 -965.607051487647 -0.036432127706 -965.681124966718 -0.074073479071 -965.714005453188 -0.032880486470 -965.714787310541 -0.000781857353 -965.714886110088 -0.000098799547 -965.714910983302 -0.000024873214 -965.714912868473 -0.000001885171 -965.715008028155 -0.000095159682 -965.715008176489 -0.000000148334 -965.715008115317 0.000000061172 -965.715008182144 -0.000000066827 -965.715008186720 -0.000000004576 -965.715008188450 -0.000000001731 -965.715008188535 -0.000000000085 -965.715008188522 0.000000000014 -965.715008188527 -0.000000000005 -965.715008189 24 9.620666101818e+02 -3.850943229040e+03 1.133419889127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.39D-15 1.59D-09 XBig12= 3.70D+02 1.14D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.39D-15 1.59D-09 XBig12= 3.28D+02 4.08D+00. 60 vectors produced by pass 2 Test12= 7.39D-15 1.59D-09 XBig12= 1.45D+00 2.06D-01. 60 vectors produced by pass 3 Test12= 7.39D-15 1.59D-09 XBig12= 2.25D-03 7.47D-03. 47 vectors produced by pass 4 Test12= 7.39D-15 1.59D-09 XBig12= 5.19D-07 8.23D-05. 8 vectors produced by pass 5 Test12= 7.39D-15 1.59D-09 XBig12= 4.68D-11 1.51D-06. 3 vectors produced by pass 6 Test12= 7.39D-15 1.59D-09 XBig12= 1.10D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.671 -1.077 97.410 5.350 1.587 83.903 312.225 -2.796 221.450 14.676 23.213 205.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT673.700S 2018-03-20T05:50:48.000+01:00 -88.28772 -18.82179 -18.77911 -18.77389 -14.11203 -14.04322 -10.06689 -10.01027 -10.00499 -9.98627 -9.97927 -9.97798 -7.88109 -5.90133 -5.89953 -5.89697 -1.03177 -0.97166 -0.93888 -0.88516 -0.86546 -0.79112 -0.75638 -0.69893 -0.66481 -0.60871 -0.54835 -0.52600 -0.49797 -0.49240 -0.48000 -0.45393 -0.44543 -0.43099 -0.42350 -0.41813 -0.40835 -0.40522 -0.38835 -0.38011 -0.32900 -0.32788 -0.32361 -0.31745 -0.27998 -0.25633 -0.25061 -0.24746 -0.22912 -0.11459 -0.08989 -0.06542 -0.04500 -0.03782 -0.03178 0.00789 0.02877 0.03280 0.04779 0.06473 0.08221 0.08711 0.09051 0.09935 0.12449 0.13655 0.14185 0.16582 0.16990 0.17463 0.18785 0.20427 0.22788 0.23516 0.24241 0.25472 0.26790 0.27202 0.28085 0.30146 0.31694 0.33483 0.34639 0.34917 0.37408 0.39471 0.41381 0.44332 0.45983 0.48008 0.49366 0.53310 0.54025 0.56609 0.59531 0.60547 0.61733 0.63998 0.65303 0.66371 0.69643 0.71161 0.73345 0.73708 0.77313 0.79004 0.79662 0.82524 0.83022 0.84566 0.86609 0.88733 0.91869 0.94973 0.98688 1.03113 1.03390 1.07458 1.10805 1.11954 1.15139 1.17139 1.26914 1.30324 1.38521 1.40022 1.43829 1.61574 5.06744 5.08736 5.10359 7.34347 22.32657 22.40558 22.44671 22.51316 22.56318 22.60163 31.40297 31.45615 41.40092 41.40852 41.47334 191.57675 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 S O O O N N C C C C C C H H H H H H H H 0.892552 -0.547747 -0.527221 -0.135490 -0.095977 0.004783 -0.320676 -0.617202 0.070563 -0.386024 -0.408484 -0.134753 0.276755 0.250425 0.295042 0.301330 0.283408 0.249933 0.288584 0.260200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O N N C C C C C C 0.892552 -0.547747 -0.527221 -0.135490 -0.095977 0.004783 0.206504 -0.020831 0.070563 0.147317 0.140300 -0.134753 0.00000 -9.41253567e-01 2.28109500e+00 -8.65130172e-01 1.53671314e+02 -1.07732735e+00 9.74100736e+01 5.35020739e+00 1.58694496e+00 8.39030733e+01 -9.8217 0.0013 0.0021 0.0026 1.2746 11.3618 28.6607 37.8823 58.1046 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 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