Gaussian 09 GINC-KIMIK2123 CBGUSER 000074065 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.1554999999999 0 1 AuxInfo=1/0/N:13,10,11,8,9,12,7,6,5,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:22SO1O1O1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;s1;s1;;s6;s6;s7s8;s7s9;s4s7;s12;s8;s9;s10;s11;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30942.inp" -scrdir="/scratch/" chk=000074065.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 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 R22 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 13 13 13 2 3 5 6 12 18 19 8 9 10 11 12 10 14 11 15 16 17 13 20 21 22 1.4561 1.4563 1.7087 1.7461 1.2472 1.0273 1.0273 1.3948 1.3948 1.3949 1.3949 1.4543 1.3949 1.0864 1.3949 1.0864 1.0856 1.0869 1.5248 1.0931 1.093 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 18 1 1 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 4 4 7 12 12 12 20 20 21 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 5 6 5 6 6 18 19 19 8 9 9 11 12 12 10 14 14 11 15 15 8 16 16 9 17 17 7 13 13 20 21 22 21 22 22 119.7884 108.8235 108.3874 108.7116 108.5188 100.9763 117.6425 117.6507 113.8727 119.9961 120.0004 120.0035 119.9983 119.9946 120.007 119.9998 121.2231 118.7759 120.0008 121.2327 118.7653 119.9983 122.3941 117.6075 119.9992 121.3623 118.6384 121.4478 118.2802 120.272 110.244 110.2502 109.0777 111.2488 107.9722 107.9666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 6 6 2 2 3 3 5 5 1 1 9 9 1 1 8 8 11 11 12 12 10 10 12 12 10 10 11 11 6 6 14 14 6 6 15 15 4 4 4 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 18 19 18 19 18 19 8 9 8 9 8 9 10 14 10 14 11 15 11 15 8 16 8 16 9 17 9 17 4 13 4 13 7 16 7 16 7 17 7 17 20 21 22 20 21 22 -5.0358 137.1633 -137.0736 5.1255 108.8923 -108.9086 24.253 -155.7262 155.8173 -24.1619 -90.0034 90.0174 -179.9791 0.421 0.0002 -179.5998 179.9838 -0.4223 0.0046 179.5985 0.0047 179.9138 179.9989 -0.0921 0.0 -179.9027 -179.9942 0.1031 179.9776 -0.0052 -0.0282 179.9889 -0.0048 -179.9181 179.6049 -0.3084 -0.0046 179.9007 -179.6086 0.2968 -118.3318 118.4528 0.0621 61.6516 -61.5638 -179.9545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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= 4601 LenP2D= 15536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.16D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00439 0.01080 0.01149 0.01363 0.01483 0.01778 0.01919 0.02136 0.02156 0.02157 0.02157 0.02158 0.02166 0.02376 0.03440 0.06891 0.07292 0.10690 0.10786 0.11558 0.13199 0.15766 0.15978 0.15994 0.15999 0.16000 0.16022 0.16309 0.16558 0.16869 0.18686 0.22001 0.22405 0.23915 0.24933 0.24989 0.25011 0.25366 0.26002 0.28341 0.30696 0.34341 0.34479 0.34594 0.35175 0.35231 0.35311 0.35473 0.37566 0.42268 0.42351 0.42857 0.43193 0.45989 0.46477 0.46494 0.49947 0.56377 0.86561 0.93220 RFO step: Lambda=-4.13377677D-06. 1 2 3 0.00212850 0.00000340 0.00000000 0.00008040 0.00008035 0.00008035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.08011 3.07849 3.46946 3.56211 2.38955 1.95328 1.95327 2.65132 2.65554 2.68433 2.68705 2.85450 2.66743 2.06851 2.66131 2.06845 2.06796 2.06881 2.87872 2.09041 2.09036 2.07921 2.15999 1.85889 1.87565 1.86224 1.87859 1.79605 1.89015 1.89136 1.97639 2.05676 2.06283 2.16323 2.08796 2.13359 2.06159 2.05299 2.10139 2.12850 2.05137 2.10413 2.12739 2.10395 2.10245 2.07679 2.10677 2.06170 2.11471 2.09537 2.11094 2.07687 1.94006 1.93980 1.90144 1.87521 1.90331 1.90337 0.10728 2.25765 -2.23053 -0.08016 2.07771 -2.05511 0.35248 -2.76124 2.71464 -0.39908 -1.60561 1.56386 -3.12295 -0.00746 -0.01098 3.10451 3.12443 0.00864 0.01255 -3.10324 0.01074 -3.12809 -3.14087 0.00349 -0.00911 3.12931 -3.14110 -0.00267 3.13710 -0.00702 -0.01437 3.12470 -0.00105 3.13783 -3.11610 0.02277 -0.00212 -3.14045 3.11330 -0.02503 -2.09856 2.09684 -0.00082 1.04558 -1.04220 -3.13986 -0.00071 -0.00065 0.00060 0.00074 -0.00029 -0.00010 -0.00011 -0.00022 -0.00020 -0.00020 -0.00008 0.00006 -0.00010 -0.00007 -0.00012 -0.00008 -0.00005 -0.00004 -0.00026 -0.00004 -0.00005 -0.00011 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00003 -0.00014 -0.00013 0.00024 -0.00011 -0.00011 0.00022 0.00014 -0.00004 -0.00010 -0.00009 0.00002 0.00007 -0.00011 0.00002 0.00010 -0.00008 0.00004 0.00004 -0.00007 -0.00001 0.00008 0.00001 -0.00002 0.00001 -0.00003 -0.00009 0.00018 0.00005 -0.00006 -0.00005 -0.00005 0.00008 -0.00007 0.00006 -0.00005 0.00007 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00005 0.00005 -0.00006 -0.00004 -0.00004 -0.00132 -0.00128 -0.00014 0.00129 -0.00003 -0.00117 -0.00117 0.00005 0.00003 0.00008 0.00019 0.00055 -0.00029 0.00002 -0.00024 0.00001 0.00008 0.00007 -0.00053 0.00011 0.00009 -0.00018 0.00012 0.00010 0.00005 0.00008 -0.00004 -0.00041 0.00120 0.00117 0.00446 -0.00002 -0.00007 0.00010 0.00001 0.00033 -0.00035 0.00000 -0.00039 0.00038 -0.00008 -0.00040 0.00046 -0.00003 -0.00039 0.00042 0.00000 -0.00058 0.00058 -0.00032 0.00033 -0.00015 -0.00013 -0.00019 0.00054 -0.00080 0.00031 0.00027 -0.00402 0.00427 -0.00430 0.00400 -0.00410 0.00419 0.00057 0.00048 0.00074 0.00065 0.00062 0.00054 -0.00016 -0.00072 -0.00007 -0.00062 0.00015 0.00070 0.00005 0.00060 0.00006 0.00032 -0.00008 0.00018 -0.00007 -0.00039 0.00006 -0.00026 -0.00087 0.00127 -0.00100 0.00114 0.00001 -0.00025 0.00059 0.00033 0.00002 0.00035 -0.00055 -0.00022 0.00025 0.00147 0.00090 -0.00191 -0.00068 -0.00125 -0.00032 -0.00027 0.00254 0.00165 -0.00021 0.00070 0.00069 -0.00036 -0.00031 -0.00034 -0.00019 -0.00001 0.00010 -0.00011 0.00003 -0.00012 -0.00015 -0.00011 -0.00032 -0.00011 -0.00010 -0.00011 -0.00017 -0.00021 0.00010 -0.00004 0.00006 0.00037 -0.00054 -0.00047 -0.00016 -0.00033 -0.00032 0.00067 0.00046 -0.00027 -0.00019 -0.00034 0.00027 0.00010 -0.00036 0.00021 0.00018 -0.00022 0.00032 -0.00009 -0.00021 0.00011 0.00011 0.00014 -0.00014 0.00000 -0.00014 -0.00017 0.00062 0.00047 -0.00039 -0.00042 0.00091 0.00009 0.00131 0.00049 0.00110 0.00028 0.00117 0.00043 0.00107 0.00033 0.00120 0.00047 -0.00102 0.00020 -0.00025 0.00096 0.00100 -0.00025 0.00024 -0.00102 -0.00004 -0.00053 0.00027 -0.00022 0.00002 0.00062 -0.00027 0.00032 0.00008 0.00001 0.00039 0.00032 0.00015 0.00063 -0.00109 -0.00061 -0.00011 -0.00073 0.00116 0.00054 -0.00009 -0.00048 -0.00025 -0.00002 -0.00041 -0.00018 -0.00164 -0.00154 0.00240 0.00294 -0.00024 -0.00047 -0.00048 -0.00032 -0.00028 -0.00026 0.00000 0.00054 -0.00019 -0.00010 -0.00021 -0.00010 -0.00007 -0.00004 -0.00084 -0.00001 -0.00001 -0.00029 -0.00005 -0.00011 0.00015 0.00003 0.00002 -0.00005 0.00095 0.00099 0.00488 -0.00035 -0.00039 0.00077 0.00047 0.00006 -0.00053 -0.00034 -0.00011 0.00047 -0.00044 -0.00019 0.00064 -0.00026 -0.00007 0.00033 -0.00021 -0.00048 0.00069 -0.00013 0.00024 -0.00011 -0.00027 -0.00036 0.00116 -0.00033 -0.00007 -0.00015 -0.00295 0.00421 -0.00283 0.00433 -0.00284 0.00431 0.00174 0.00092 0.00181 0.00098 0.00183 0.00100 -0.00117 -0.00052 -0.00032 0.00034 0.00115 0.00044 0.00029 -0.00041 0.00001 -0.00022 0.00019 -0.00004 -0.00004 0.00023 -0.00021 0.00006 -0.00078 0.00129 -0.00061 0.00146 0.00016 0.00038 -0.00050 -0.00028 -0.00010 -0.00038 0.00060 0.00032 0.00016 0.00099 0.00065 -0.00193 -0.00109 -0.00143 3.07848 3.07694 3.47186 3.56506 2.38931 1.95281 1.95279 2.65101 2.65526 2.68407 2.68705 2.85503 2.66725 2.06841 2.66110 2.06835 2.06789 2.06877 2.87787 2.09040 2.09036 2.07893 2.15994 1.85878 1.87581 1.86227 1.87861 1.79600 1.89110 1.89235 1.98127 2.05641 2.06243 2.16400 2.08843 2.13365 2.06106 2.05265 2.10128 2.12897 2.05093 2.10394 2.12803 2.10369 2.10238 2.07712 2.10656 2.06122 2.11540 2.09524 2.11118 2.07676 1.93979 1.93944 1.90260 1.87489 1.90323 1.90322 0.10433 2.26186 -2.23336 -0.07584 2.07486 -2.05080 0.35422 -2.76032 2.71644 -0.39810 -1.60378 1.56486 -3.12412 -0.00798 -0.01130 3.10485 3.12558 0.00909 0.01284 -3.10365 0.01076 -3.12830 -3.14068 0.00344 -0.00916 3.12955 -3.14131 -0.00261 3.13632 -0.00574 -0.01497 3.12616 -0.00089 3.13821 -3.11661 0.02249 -0.00222 -3.14083 3.11390 -0.02471 -2.09840 2.09783 -0.00017 1.04366 -1.04329 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000741 0.000157 0.008095 0.002129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.391503e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 13 13 13 2 3 5 6 12 18 19 8 9 10 11 12 10 14 11 15 16 17 13 20 21 22 1.6299 1.6291 1.836 1.885 1.2645 1.0336 1.0336 1.403 1.4053 1.4205 1.4219 1.5105 1.4115 1.0946 1.4083 1.0946 1.0943 1.0948 1.5234 1.1062 1.1062 1.1003 -DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 1 1 18 1 1 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 4 4 7 12 12 12 20 20 21 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 5 6 5 6 6 18 19 19 8 9 9 11 12 12 10 14 14 11 15 15 8 16 16 9 17 17 7 13 13 20 21 22 21 22 22 123.7582 106.5067 107.4671 106.6986 107.6355 102.906 108.2977 108.367 113.2385 117.8436 118.1912 123.9442 119.6313 122.2457 118.1206 117.6275 120.401 121.9539 117.5349 120.5576 121.8904 120.5472 120.4614 118.9912 120.709 118.1265 121.1642 120.0559 120.9478 118.9961 111.1571 111.1425 108.9445 107.4419 109.0514 109.0551 -DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 6 6 2 2 3 3 5 5 1 1 9 9 1 1 8 8 11 11 12 12 10 10 12 12 10 10 11 11 6 6 14 14 6 6 15 15 4 4 4 7 7 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 18 19 18 19 18 19 8 9 8 9 8 9 10 14 10 14 11 15 11 15 8 16 8 16 9 17 9 17 4 13 4 13 7 16 7 16 7 17 7 17 20 21 22 20 21 6.1467 129.3538 -127.8001 -4.593 119.0438 -117.7491 20.1954 -158.2073 155.5372 -22.8655 -91.9949 89.6023 -178.9319 -0.4275 -0.6289 177.8755 179.0166 0.4952 0.7191 -177.8023 0.6156 -179.2263 -179.9584 0.1997 -0.5222 179.2964 -179.9717 -0.1531 179.7426 -0.4023 -0.8231 179.0319 -0.06 179.7841 -178.5397 1.3045 -0.1214 -179.9345 178.379 -1.4341 -120.2387 120.14 -0.0471 59.9075 -59.7137 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.1554999999999 AuxInfo=1/0/N:13,10,11,8,9,12,7,6,5,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:22SO1O1O1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;s1;s1;;s6;s6;s7s8;s7s9;s4s7;s12;s8;s9;s10;s11;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456138 0.000000 1.456291 2.519544 0.000000 6.725606 7.492229 7.128604 0.000000 1.708731 2.577930 2.576263 7.244202 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-29.3740 39.2713 -59.1174 -11.0519 -2.0333 -8.7296 -0.1911 -3778.7855 -536.6026 -222.0642 -134.5937 -216.5394 18.6339 -0.6957 -21.9969 -0.0511 -766.5541 -572.6707 -130.7283 -2.4082 -31.5008 7.8308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.1554999999999 AuxInfo=1/0/N:13,10,11,8,9,12,7,6,5,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:22SO1O1O1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;s1;s1;;s6;s6;s7s8;s7s9;s4s7;s12;s8;s9;s10;s11;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629926 0.000000 1.629065 2.874283 0.000000 6.873036 7.733633 7.294294 0.000000 1.835957 2.779906 2.782693 7.504404 0.000000 1.884990 2.838001 2.840367 5.025096 2.910303 0.000000 4.669025 5.380474 5.388085 2.407064 5.400001 2.784185 0.000000 2.827030 3.084456 4.081625 4.866190 3.687923 1.403019 2.459349 0.000000 2.833843 4.093579 3.107561 4.226850 3.668928 1.405251 2.459771 2.478914 0.000000 4.140293 4.476044 5.211331 3.700157 4.898053 2.407832 1.420486 1.411545 2.843552 0.000000 4.141506 5.213968 4.493134 2.818619 4.879993 2.405788 1.421927 2.841029 1.408305 2.457016 0.000000 6.178821 6.850211 6.835631 1.264496 6.845207 4.294059 1.510535 3.857756 3.821929 2.566937 2.515611 0.000000 7.075341 7.466392 7.941052 2.429147 7.719088 5.231827 2.614041 4.421197 5.073172 3.009747 3.900129 1.523352 0.000000 2.927944 2.609056 4.392409 5.849476 3.721592 2.172778 3.462669 1.094608 3.459266 2.196830 3.934963 4.759885 5.078328 0.000000 2.941443 4.417644 2.651578 4.900380 3.690891 2.176430 3.462450 3.459997 1.094579 3.937485 2.193208 4.707827 6.051930 4.345015 0.000000 4.991955 5.054003 6.177137 4.054875 5.686832 3.400343 2.188928 2.165023 3.937831 1.094317 3.452838 2.801226 2.642671 2.521493 5.031612 0.000000 5.019262 6.202777 5.112217 2.451658 5.684507 3.413605 2.165199 3.935338 2.185758 3.436872 1.094766 2.675240 4.191230 5.029395 2.553217 4.342463 0.000000 2.372911 2.690499 3.490593 8.237429 1.033630 3.571254 6.036431 4.059442 4.536458 5.329607 5.694420 7.473519 8.197812 3.811937 4.662380 5.975366 6.568099 0.000000 2.373826 3.498292 2.694641 7.975305 1.033624 3.561857 6.024420 4.546195 4.026353 5.702590 5.297197 7.448156 8.444216 4.685323 3.763094 6.564688 5.961587 1.726226 0.000000 7.039552 7.362930 8.074869 3.160211 7.467434 5.264272 2.913966 4.321412 5.285951 2.977845 4.250219 2.181899 1.106196 4.851871 6.306554 2.424725 4.675333 7.853596 8.245097 0.000000 7.029295 7.219019 7.921121 3.159502 7.872188 5.261832 2.912360 4.322312 5.276553 2.980110 4.240140 2.181697 1.106172 4.845743 6.286607 2.430187 4.659913 8.288745 8.650054 1.783488 0.000000 8.104255 8.547707 8.892227 2.531214 8.725037 6.239650 3.522086 5.501233 5.941664 4.090732 4.664051 2.149303 1.100273 6.178201 6.854670 3.734367 4.737217 9.235728 9.411142 1.796898 1.796920 0.000000 1.8529669 0.3210560 0.2941387 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= 152 152 152 152 152 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 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= 4558 LenP2D= 15266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.38D-04 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -987.138219358078 -986.623580342613 0.514639015465 -987.150109243430 -0.526528900817 -985.234901609321 1.915207634109 -987.639752631367 -2.404851022047 -987.643771678639 -0.004019047272 -987.684273340003 -0.040501661364 -987.685226030609 -0.000952690606 -987.685588616287 -0.000362585678 -987.685601944032 -0.000013327744 -987.685608346967 -0.000006402935 -987.685608835602 -0.000000488635 -987.685606045660 0.000002789942 -987.685606263683 -0.000000218022 -987.685606202412 0.000000061271 -987.685606302079 -0.000000099668 -987.685606305864 -0.000000003784 -987.685606306348 -0.000000000484 -987.685606306392 -0.000000000044 -987.685606306373 0.000000000019 -987.685606306 20 9.856470123317e+02 -4.116999040157e+03 1.246731220055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 4160749568 MDV= 4085667402 LenX= 4085667402 LenY= 4085642625 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. -3.31170074e-01 9.49295234e-01 -1.39920514e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.059670577 -0.001255298 -0.085890710 0.050396927 0.150650766 0.061989656 0.054914504 -0.148589544 0.061494367 -0.010917277 -0.028625062 -0.000324959 0.020137250 0.000596488 -0.046547441 -0.048955159 0.000360694 -0.000346701 0.000479647 0.005708135 0.000070926 0.004639442 0.012482859 -0.001113396 0.002206163 -0.012490646 -0.001281707 0.009687477 0.010372435 0.000339363 0.008560911 -0.013143050 0.000308640 -0.026843417 0.015198004 -0.000403875 -0.000017683 -0.006147583 -0.000000587 0.006090388 0.003636214 0.001758806 0.005947524 -0.003554817 0.001729827 -0.005270704 0.002728004 -0.000022496 -0.006920516 -0.001504660 -0.000038644 -0.003491014 -0.000094353 0.004071964 -0.003510244 -0.000111189 0.004121120 0.002862971 0.008411437 -0.003526888 0.002750083 0.008387549 0.003673799 -0.003076696 -0.003016382 -0.000061064 0.150650766 0.034170259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -987.750186813062 -987.750251680625 -0.000064867563 -987.749975165908 0.000276514717 -987.750304453756 -0.000329287848 -987.750324415252 -0.000019961496 -987.750408426561 -0.000084011309 -987.750406348453 0.000002078109 -987.750408773697 -0.000002425244 -987.750408725461 0.000000048236 -987.750408822693 -0.000000097232 -987.750408829497 -0.000000006804 -987.750408829775 -0.000000000279 -987.750408829880 -0.000000000105 -987.750408829875 0.000000000005 -987.750408829866 0.000000000009 -987.750408830 15 9.839633008804e+02 -4.045207654585e+03 1.212203318582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 4160749568 MDV= 4085667402 LenX= 4085667402 LenY= 4085642625 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.322211 -18.779919 -18.779902 -18.773560 -14.043414 -10.011587 -9.980277 -9.953109 -9.952255 -9.951428 -9.951255 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0.820614 0.844785 0.871694 0.882590 0.897610 0.921791 0.932779 0.959125 1.000905 1.012370 1.027533 1.039763 1.071552 1.094366 1.103830 1.146977 1.207085 1.292460 1.345135 1.390162 1.420785 1.514290 1.637280 5.022190 5.041017 5.083997 7.341469 22.251271 22.462510 22.536627 22.543748 22.593607 22.627843 22.686944 22.743080 31.367298 41.416897 41.426265 41.518584 191.581370 121.098340 29.118905 29.118924 29.117124 22.047554 15.956871 15.953252 15.954224 15.953949 15.954273 15.954510 15.954328 15.954569 18.407672 17.469976 17.476062 17.477374 2.553448 2.624400 2.839692 2.082204 1.559345 1.754894 1.629049 1.630459 2.277387 1.568419 1.900034 1.278614 1.783583 1.424195 2.076399 1.537762 1.729232 1.306042 1.192846 1.044349 2.542505 1.459052 1.925877 1.012828 1.501548 1.539603 1.561879 1.970610 1.399022 1.263980 2.119409 2.235963 2.346578 1.986553 2.355986 1.792280 3.351469 1.414289 2.429276 2.718687 2.450391 2.762840 1.258982 1.287919 1.840536 1.123719 1.388926 1.114558 1.324413 1.424243 1.383254 1.127372 1.521708 1.122555 1.429740 1.271293 1.152176 1.992506 1.363883 1.328096 1.548279 1.511115 1.475350 1.625337 1.646469 1.694359 2.071573 1.961552 1.624909 2.042350 1.615923 1.633224 2.316715 1.990268 2.006505 1.901614 2.030196 2.242643 2.485858 1.912345 2.234208 2.411128 2.566310 2.314312 2.492210 2.886129 2.669013 2.564408 2.382613 2.275954 2.222367 2.633399 2.433852 2.477072 2.644549 2.525668 2.485110 2.587041 2.543934 2.615170 2.740894 2.857373 3.000262 2.905749 2.718648 2.984516 3.130576 3.148726 3.084035 3.096958 2.523957 3.007136 2.692982 3.518013 2.550298 2.697286 2.660995 3.038137 4.666266 3.129564 4.636093 5.110499 13.820430 13.871304 13.880714 29.741385 57.410460 57.412643 57.407505 57.407416 57.394057 57.384651 57.397683 57.383229 80.077928 105.855754 105.853906 105.845014 495.370644 9.839633008804D+02 PT963.300S Tue Jun 6 10:44:08 2017 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 S O O O N C C C C C C C C H H H H H H H H H 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.32221 -18.77992 -18.77990 -18.77356 -14.04341 -10.01159 -9.98028 -9.95311 -9.95225 -9.95143 -9.95125 -9.94390 -9.91620 -7.91301 -5.93262 -5.93164 -5.93001 -0.99348 -0.96860 -0.89731 -0.83213 -0.82527 -0.74435 -0.72082 -0.69248 -0.65237 -0.59137 -0.58184 -0.52794 -0.49942 -0.49044 -0.46484 -0.45560 -0.43971 -0.43396 -0.41693 -0.41661 -0.40440 -0.38559 -0.38073 -0.36980 -0.35274 -0.33912 -0.33397 -0.28578 -0.27437 -0.26844 -0.26492 -0.25611 -0.25422 -0.24380 -0.22171 -0.12471 -0.09617 -0.07760 -0.06079 -0.01866 -0.01523 -0.00269 0.04599 0.07095 0.07583 0.08514 0.11227 0.11979 0.12055 0.13355 0.13599 0.15613 0.15749 0.17775 0.18288 0.21355 0.23130 0.23937 0.24252 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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0.97873 0.86771 1.29104 1.12720 0.94055 0.39849 0.26613 0.35075 1.15964 0.83078 0.85621 0.86280 1.13377 0.97251 0.87518 0.51350 0.21441 0.30089 1.17449 0.81387 0.75629 0.57469 0.77768 0.95550 0.82683 -0.06727 -0.02338 0.23984 1.17441 0.81390 0.75746 0.47017 0.90492 0.92001 0.76719 -0.08549 -0.26457 0.22758 1.17437 0.81403 0.75400 0.54971 0.92469 0.94224 0.75051 0.00667 0.11935 0.21119 1.17438 0.81403 0.75445 0.55445 0.92804 0.93995 0.74822 0.00192 0.11051 0.21290 1.17440 0.81398 0.75365 0.58185 0.91993 0.94251 0.74368 0.03090 0.12225 0.23911 1.17441 0.81400 0.75737 0.56433 0.92171 0.95407 0.72476 0.06676 0.14162 0.20869 1.17467 0.81385 0.79556 0.34098 0.90966 0.88102 0.65649 0.06453 0.05190 0.17387 1.17419 0.81427 0.72592 0.72085 0.92736 0.89226 0.92151 0.23905 0.17247 0.19797 0.50618 0.20593 0.50634 0.20603 0.51507 0.22938 0.50686 0.20234 0.48505 0.17588 0.48506 0.17606 0.50389 0.25517 0.50376 0.25370 0.50504 0.22841 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 S O O O N C C C C C C C C H H H H H H H H H 0.949072 -0.536466 -0.532423 -0.212296 -0.719694 -0.028540 0.314420 -0.246755 -0.238844 -0.322240 -0.327717 0.137463 -0.785850 0.287891 0.287631 0.255554 0.290795 0.339072 0.338886 0.240944 0.242541 0.266555 0.00000 -4.84968572e-01 9.84592982e-01 -1.14415546e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2327 2.5026 -2.9082 4.0299 -92.2664 -82.4408 -85.7972 -11.7218 -15.0735 0.0206 -5.4316 4.3940 1.0376 -11.7218 -15.0735 0.0206 -42.7901 -6.1534 9.4117 -33.8426 41.5404 -61.4808 -16.2133 -1.9431 -6.4284 0.3731 -3873.2140 -582.3430 -258.4430 -158.2899 -237.4411 9.7115 -1.2972 19.7125 -1.2415 -820.9494 -621.8123 -142.4897 -0.2069 -23.5233 7.9592 0 -987.7504088 4.13E-9 3.124E-4 -4.0382441,3.2668111,0.771433,-8.7148444,-11.2068016,0.0153468 C01[X(C8H9N1O3S1)] -0.4849686 0.984593 -1.1441555 @ 0.001027315 0.000086350 0.001049144 -0.000219176 -0.000627610 -0.000238627 -0.000211213 0.000561923 -0.000241360 0.000125543 0.000262441 -0.000102551 0.000636361 0.000010951 -0.000786522 -0.001234093 0.000000870 0.000042331 0.000399249 0.000133874 -0.000091163 0.000165379 -0.000028536 0.000032158 0.000133894 -0.000003568 0.000061072 -0.000123167 -0.000087720 -0.000017125 0.000000174 -0.000020991 -0.000016234 -0.000241375 -0.000023806 0.000307274 -0.000010507 -0.000294133 -0.000124263 -0.000022010 -0.000071821 -0.000030744 -0.000006070 0.000084215 -0.000031124 0.000025725 -0.000046434 -0.000012258 -0.000016456 0.000052320 -0.000008080 -0.000234986 0.000050295 0.000111449 -0.000252762 -0.000047025 0.000104914 -0.000017181 -0.000044133 0.000008145 -0.000008486 -0.000077787 -0.000012512 0.000083841 0.000130328 -0.000003923 190.1554999999999 AuxInfo=1/0/N:13,10,11,8,9,12,7,6,5,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:22SO1O1O1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;s1;s1;;s6;s6;s7s8;s7s9;s4s7;s12;s8;s9;s10;s11;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000074065 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.1554999999999 0 1 AuxInfo=1/0/N:13,10,11,8,9,12,7,6,5,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:22SO1O1O1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;s1;s1;;s6;s6;s7s8;s7s9;s4s7;s12;s8;s9;s10;s11;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23617.inp" -scrdir="/scratch/" chk=000074065-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 000074065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 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| 0.001220 0.000310 0.050593 0.014123 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.232763e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.2906258075 156 360 156 52 52 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 0 190.1554999999999 AuxInfo=1/0/N:13,10,11,8,9,12,7,6,5,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:22SO1O1O1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;s1;s1;;s6;s6;s7s8;s7s9;s4s7;s12;s8;s9;s10;s11;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629926 0.000000 1.629065 2.874284 0.000000 6.873036 7.733634 7.294294 0.000000 1.835957 2.779906 2.782693 7.504405 0.000000 1.884989 2.838001 2.840367 5.025096 2.910304 0.000000 4.669025 5.380475 5.388085 2.407064 5.400002 2.784186 0.000000 2.827030 3.084456 4.081625 4.866190 3.687923 1.403019 2.459349 0.000000 2.833843 4.093580 3.107561 4.226850 3.668929 1.405252 2.459771 2.478914 0.000000 4.140292 4.476044 5.211330 3.700157 4.898053 2.407832 1.420486 1.411545 2.843552 0.000000 4.141506 5.213968 4.493134 2.818620 4.879994 2.405788 1.421926 2.841028 1.408305 2.457016 0.000000 6.178821 6.850211 6.835631 1.264497 6.845208 4.294060 1.510534 3.857756 3.821929 2.566937 2.515611 0.000000 7.075340 7.466392 7.941051 2.429147 7.719089 5.231827 2.614041 4.421196 5.073172 3.009747 3.900128 1.523352 0.000000 2.927944 2.609057 4.392409 5.849476 3.721592 2.172778 3.462669 1.094608 3.459266 2.196830 3.934963 4.759884 5.078327 0.000000 2.941443 4.417644 2.651578 4.900380 3.690892 2.176429 3.462450 3.459997 1.094578 3.937484 2.193208 4.707827 6.051930 4.345014 0.000000 4.991954 5.054003 6.177137 4.054875 5.686832 3.400343 2.188928 2.165023 3.937831 1.094317 3.452838 2.801226 2.642670 2.521492 5.031612 0.000000 5.019262 6.202778 5.112217 2.451658 5.684508 3.413606 2.165198 3.935338 2.185758 3.436871 1.094766 2.675240 4.191230 5.029395 2.553217 4.342463 0.000000 2.372912 2.690499 3.490593 8.237429 1.033630 3.571254 6.036432 4.059442 4.536459 5.329607 5.694421 7.473519 8.197812 3.811938 4.662381 5.975366 6.568099 0.000000 2.373826 3.498292 2.694641 7.975306 1.033625 3.561857 6.024420 4.546195 4.026353 5.702589 5.297197 7.448156 8.444216 4.685324 3.763094 6.564688 5.961587 1.726226 0.000000 7.039552 7.362930 8.074869 3.160211 7.467435 5.264273 2.913966 4.321412 5.285951 2.977845 4.250219 2.181898 1.106195 4.851872 6.306554 2.424725 4.675333 7.853597 8.245097 0.000000 7.029294 7.219020 7.921121 3.159502 7.872189 5.261833 2.912360 4.322312 5.276553 2.980111 4.240140 2.181697 1.106171 4.845743 6.286606 2.430187 4.659913 8.288745 8.650055 1.783488 0.000000 8.104255 8.547708 8.892226 2.531213 8.725038 6.239651 3.522086 5.501233 5.941664 4.090733 4.664051 2.149302 1.100273 6.178201 6.854670 3.734367 4.737217 9.235729 9.411142 1.796898 1.796920 0.000000 C8H9NO3S 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 0 190.1554999999999 AuxInfo=1/0/N:13,10,11,8,9,12,7,6,5,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:22SO1O1O1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;s1;s1;;s6;s6;s7s8;s7s9;s4s7;s12;s8;s9;s10;s11;s5;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8529669 0.3210560 0.2941387 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= 4558 LenP2D= 15266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.38D-04 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -987.155871829675 -987.188878661554 -0.033006831879 -985.170026788311 2.018851873242 -987.296299245488 -2.126272457176 -987.360936984189 -0.064637738701 -987.703194353098 -0.342257368909 -987.744551924501 -0.041357571403 -987.746676637880 -0.002124713380 -987.749694154711 -0.003017516831 -987.750234317058 -0.000540162347 -987.750325028652 -0.000090711594 -987.750330762838 -0.000005734187 -987.750333292331 -0.000002529493 -987.750421062823 -0.000087770492 -987.750416036913 0.000005025910 -987.750421765955 -0.000005729042 -987.750421903050 -0.000000137095 -987.750421931307 -0.000000028257 -987.750421954553 -0.000000023246 -987.750421958206 -0.000000003653 -987.750421958282 -0.000000000076 -987.750421958357 -0.000000000075 -987.750421958357 0.000000000000 -987.750421958 23 9.839632571757e+02 -4.045207559196e+03 1.212203254254e+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= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 7.84D-15 1.45D-09 XBig12= 3.76D+02 1.07D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 2.12D+02 4.08D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 5.93D-01 1.40D-01. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 2.96D-04 1.97D-03. 57 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 7.21D-08 3.06D-05. 9 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 6.06D-12 2.32D-07. 3 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 1.48D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 333 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.269 -1.462 127.612 -2.353 0.070 75.590 312.514 -21.181 335.937 8.949 0.372 147.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT814.700S Tue Jun 6 20:45:27 2017 -88.32221 -18.77992 -18.77990 -18.77356 -14.04342 -10.01159 -9.98028 -9.95311 -9.95226 -9.95143 -9.95126 -9.94390 -9.91620 -7.91301 -5.93262 -5.93164 -5.93002 -0.99348 -0.96860 -0.89731 -0.83213 -0.82527 -0.74435 -0.72082 -0.69248 -0.65237 -0.59137 -0.58184 -0.52794 -0.49942 -0.49044 -0.46484 -0.45560 -0.43971 -0.43396 -0.41692 -0.41661 -0.40440 -0.38559 -0.38073 -0.36980 -0.35274 -0.33912 -0.33397 -0.28578 -0.27437 -0.26844 -0.26493 -0.25611 -0.25423 -0.24380 -0.22171 -0.12471 -0.09617 -0.07760 -0.06079 -0.01866 -0.01523 -0.00270 0.04598 0.07095 0.07583 0.08514 0.11227 0.11979 0.12055 0.13354 0.13598 0.15613 0.15749 0.17775 0.18288 0.21354 0.23130 0.23936 0.24252 0.25375 0.27727 0.28918 0.29038 0.30642 0.31202 0.32279 0.33676 0.34493 0.35758 0.36205 0.36849 0.38404 0.38442 0.40006 0.41954 0.42141 0.42402 0.43573 0.45862 0.47139 0.47554 0.50157 0.52845 0.54533 0.56743 0.57970 0.58865 0.59609 0.59948 0.63740 0.66070 0.68324 0.70319 0.71257 0.73889 0.75641 0.78023 0.79950 0.80717 0.82062 0.84479 0.87169 0.88259 0.89761 0.92179 0.93277 0.95912 1.00089 1.01237 1.02753 1.03976 1.07155 1.09437 1.10383 1.14697 1.20708 1.29246 1.34513 1.39016 1.42078 1.51428 1.63728 5.02219 5.04101 5.08400 7.34147 22.25127 22.46251 22.53663 22.54375 22.59361 22.62784 22.68694 22.74308 31.36730 41.41690 41.42626 41.51859 191.58137 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 S O O O N C C C C C C C C H H H H H H H H H 0.949073 -0.536467 -0.532409 -0.212291 -0.719678 -0.028587 0.314443 -0.246753 -0.238818 -0.322298 -0.327716 0.137459 -0.785852 0.287894 0.287634 0.255565 0.290800 0.339073 0.338886 0.240945 0.242544 0.266553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O N C C C C C C C C 0.949073 -0.536467 -0.532409 -0.212291 -0.041719 -0.028587 0.314443 0.041141 0.048816 -0.066733 -0.036916 0.137459 -0.035809 0.00000 4.73324923e-01 9.73623564e-01 1.15826389e+00 1.84268544e+02 -1.46232131e+00 1.27612269e+02 -2.35265417e+00 6.98594558e-02 7.55897511e+01 -5.5384 -0.0011 0.0031 0.0031 4.1245 12.5320 31.8487 63.5452 67.3821 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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