Gaussian 09 GINC-KIMIK2109 CBGUSER 000145169 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.14361279999991 0 1 AuxInfo=1/0/N:9,10,11,7,8,13,14,12,4,5,2,3,6,1/E:(1,2)(9,10)(11,12)/CRV:3.3,5.3,6.3,13.1/rA:24SFFFFO1CC3CCC3CC3CHHHHHHHHHH/rB:;;;;;;s1s7;s7;s7;s8;s2s3;s6s11s12;s4s5s12;s7;s9;s9;s9;s10;s10;s10;s11;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19037.inp" -scrdir="/scratch/" chk=000145169.chk nprocshared=8 mem=21GB #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 000145169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 19 19 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 6 7 7 7 7 8 9 9 9 10 10 10 11 11 12 12 14 8 24 12 12 14 14 13 8 9 10 15 11 16 17 18 19 20 21 13 22 13 14 23 1.7598 1.3408 1.36 1.3606 1.3559 1.3573 1.2283 1.5268 1.5343 1.5315 1.0992 1.347 1.0955 1.0954 1.095 1.0957 1.0957 1.0952 1.489 1.0858 1.511 1.5119 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 8 8 8 9 9 10 1 1 7 7 7 7 16 16 17 7 7 7 19 19 20 8 8 13 2 2 2 3 3 13 6 6 11 4 4 4 5 5 12 1 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 24 9 10 15 10 15 15 7 11 11 16 17 18 17 18 18 19 20 21 20 21 21 13 22 22 3 13 14 13 14 14 11 12 12 5 12 23 12 23 23 99.7594 113.176 112.1115 107.3829 110.9806 106.3113 106.4024 118.7105 116.3594 124.9198 110.4086 110.9232 111.9107 107.7447 107.5579 108.1338 111.0645 110.3882 112.0045 107.6313 108.1247 107.4503 124.3213 120.6065 115.072 106.2194 111.5229 108.7446 110.6839 108.5412 110.9655 121.5534 121.7228 116.7237 106.6666 110.0033 108.6311 109.1889 109.0917 113.0552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 24 24 9 9 10 10 15 15 8 8 8 10 10 10 15 15 15 8 8 8 9 9 9 15 15 15 1 1 7 7 8 8 22 22 2 2 3 3 14 14 2 2 2 3 3 3 13 13 13 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 11 1 11 1 11 1 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 13 22 13 22 6 12 6 12 6 11 6 11 6 11 4 5 23 4 5 23 4 5 23 144.3367 -34.5587 -62.7309 116.0621 63.7346 -117.4725 -179.7412 -0.9483 -172.3353 -52.9687 67.8904 60.6015 179.9681 -59.1727 -54.6969 64.6697 -174.4712 52.4844 171.787 -68.5267 -179.8706 -60.5681 59.1183 -64.6288 54.6738 174.3601 -1.1774 178.9979 -179.9958 0.1794 91.0871 -88.7761 -89.0794 91.0574 -31.2646 148.5984 -149.288 30.5749 90.1375 -89.9995 -54.6355 62.0992 -176.2658 60.5103 177.2451 -61.1199 -177.6546 -60.9199 60.7152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 122 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5306 LenP2D= 17476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.54D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00320 0.00353 0.00472 0.00682 0.01239 0.01573 0.01813 0.02525 0.03377 0.03827 0.04836 0.05033 0.05406 0.05461 0.05562 0.05651 0.05674 0.05948 0.06207 0.08205 0.08374 0.12799 0.14968 0.15418 0.16003 0.16016 0.16019 0.16029 0.16041 0.16139 0.16222 0.16960 0.18436 0.19665 0.21884 0.23065 0.23598 0.23929 0.24795 0.25188 0.25928 0.26988 0.28162 0.28907 0.29350 0.30219 0.30710 0.31830 0.32385 0.33947 0.34162 0.34172 0.34194 0.34222 0.34245 0.34385 0.34980 0.35504 0.47103 0.51767 0.52771 0.53450 0.56610 0.83724 0.94329 RFO step: Lambda=-3.50770250D-07. 1 2 3 0.00229830 0.00000224 0.00000000 0.00000136 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A39 A40 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 3.45202 2.61630 2.64812 2.75805 2.68082 2.69719 2.38469 2.89284 2.93778 2.93249 2.09202 2.60842 2.08791 2.08666 2.08653 2.08676 2.08718 2.08854 2.78247 2.07942 2.96876 2.93053 2.08490 1.71212 1.93821 1.96156 1.85580 1.93873 1.88416 1.88086 1.94988 2.24854 2.08401 1.91170 1.94377 1.93716 1.88997 1.89014 1.88967 1.94781 1.90850 1.94762 1.88848 1.89144 1.87775 2.39931 1.98963 1.89401 1.84104 1.91393 1.91015 1.90810 1.87206 2.01059 2.10151 2.03689 2.14057 1.88338 1.91877 1.89447 1.88085 1.90194 1.98202 2.77790 -0.32126 -1.25150 1.85215 0.93238 -2.24715 2.98632 -0.19321 -3.06448 -0.97432 1.13248 1.02206 3.11222 -1.06416 -1.03652 1.05365 -3.12274 0.97158 3.06034 -1.14754 -3.12801 -1.03925 1.03605 -1.06744 1.02132 3.09662 -0.11803 2.99707 3.06881 -0.09928 2.86115 -0.38229 -0.25491 2.78483 0.02823 -3.01505 -1.98232 1.25759 2.19194 -0.85134 -0.86214 1.18634 -2.98834 1.12690 -3.10781 -0.99930 -3.02783 -0.97935 1.12916 -0.00001 0.00001 0.00010 0.00005 0.00003 0.00003 0.00019 0.00006 0.00005 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00006 -0.00002 -0.00007 -0.00007 0.00001 -0.00003 -0.00004 0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00000 0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00016 0.00007 0.00009 0.00003 0.00001 0.00006 0.00007 -0.00006 -0.00010 0.00014 0.00003 -0.00016 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00007 -0.00008 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00003 -0.00003 -0.00001 -0.00006 0.00003 -0.00002 0.00005 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00009 -0.00001 0.00007 -0.00011 0.00013 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00008 -0.00010 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00015 -0.00009 -0.00008 -0.00004 0.00006 0.00000 0.00009 -0.00001 -0.00010 -0.00007 0.00002 0.00003 -0.00002 0.00003 0.00004 0.00002 -0.00005 -0.00002 -0.00004 0.00017 0.00004 -0.00014 0.00006 -0.00012 0.00011 -0.00007 0.00016 0.00016 0.00017 0.00006 0.00007 0.00007 0.00004 0.00005 0.00005 -0.00023 -0.00024 -0.00026 -0.00027 -0.00028 -0.00030 -0.00025 -0.00026 -0.00028 0.00046 0.00001 0.00067 0.00023 0.00000 -0.00013 0.00043 0.00030 -0.00048 -0.00035 -0.00051 -0.00038 -0.00051 -0.00037 -0.00004 -0.00003 -0.00009 -0.00009 -0.00009 -0.00015 -0.00004 -0.00004 -0.00010 -0.00001 0.00007 0.00015 0.00013 0.00001 0.00011 0.00020 0.00023 0.00020 -0.00004 0.00003 0.00010 0.00008 0.00002 0.00002 0.00002 0.00005 0.00001 -0.00011 -0.00004 -0.00026 -0.00007 0.00004 -0.00016 -0.00044 0.00042 0.00013 -0.00007 -0.00010 0.00006 -0.00049 0.00047 -0.00001 0.00008 0.00004 -0.00018 0.00002 0.00002 0.00002 0.00011 -0.00004 -0.00006 0.00001 -0.00004 0.00001 -0.00006 -0.00007 0.00012 0.00016 0.00011 0.00033 0.00045 -0.00035 -0.00064 0.00036 -0.00013 -0.00022 0.00018 0.00002 0.00002 -0.00007 -0.00013 -0.00001 -0.00146 -0.00061 -0.00141 -0.00216 -0.00152 -0.00227 -0.00114 -0.00189 -0.00053 -0.00042 -0.00049 -0.00070 -0.00059 -0.00066 -0.00067 -0.00056 -0.00063 0.00009 0.00015 0.00010 -0.00023 -0.00017 -0.00021 -0.00035 -0.00029 -0.00034 0.00030 -0.00004 0.00122 0.00088 0.00077 0.00097 0.00110 0.00130 -0.00083 -0.00105 -0.00133 -0.00155 -0.00078 -0.00100 -0.00038 -0.00019 -0.00040 -0.00021 -0.00002 -0.00024 -0.00031 -0.00012 -0.00034 -0.00005 0.00010 0.00011 0.00012 -0.00005 0.00014 0.00018 0.00028 0.00021 -0.00008 0.00002 0.00009 0.00006 0.00001 0.00002 0.00002 0.00004 0.00001 -0.00011 -0.00002 -0.00029 0.00003 0.00003 -0.00009 -0.00055 0.00055 0.00008 -0.00007 -0.00008 0.00007 -0.00047 0.00055 -0.00011 0.00008 0.00004 -0.00020 0.00004 0.00002 0.00003 0.00011 -0.00005 -0.00004 0.00001 -0.00003 -0.00001 0.00010 -0.00015 0.00004 0.00011 0.00017 0.00033 0.00054 -0.00035 -0.00073 0.00030 -0.00010 -0.00019 0.00016 0.00005 0.00006 -0.00005 -0.00017 -0.00003 -0.00150 -0.00044 -0.00137 -0.00230 -0.00146 -0.00239 -0.00103 -0.00195 -0.00037 -0.00025 -0.00032 -0.00064 -0.00052 -0.00059 -0.00063 -0.00051 -0.00058 -0.00015 -0.00010 -0.00016 -0.00050 -0.00045 -0.00052 -0.00060 -0.00055 -0.00061 0.00076 -0.00003 0.00189 0.00111 0.00077 0.00084 0.00153 0.00160 -0.00131 -0.00140 -0.00184 -0.00193 -0.00128 -0.00137 -0.00041 -0.00022 -0.00050 -0.00030 -0.00011 -0.00039 -0.00035 -0.00017 -0.00044 3.45197 2.61640 2.64823 2.75817 2.68077 2.69733 2.38487 2.89312 2.93799 2.93241 2.09205 2.60851 2.08798 2.08667 2.08655 2.08678 2.08723 2.08855 2.78236 2.07941 2.96847 2.93056 2.08493 1.71203 1.93766 1.96212 1.85588 1.93867 1.88407 1.88093 1.94941 2.24909 2.08390 1.91177 1.94381 1.93696 1.89000 1.89016 1.88970 1.94792 1.90845 1.94758 1.88849 1.89141 1.87774 2.39941 1.98948 1.89405 1.84115 1.91410 1.91048 1.90864 1.87171 2.00986 2.10181 2.03678 2.14038 1.88354 1.91882 1.89453 1.88081 1.90177 1.98199 2.77640 -0.32171 -1.25287 1.84986 0.93092 -2.24954 2.98530 -0.19516 -3.06486 -0.97457 1.13216 1.02142 3.11170 -1.06475 -1.03715 1.05314 -3.12332 0.97143 3.06024 -1.14771 -3.12851 -1.03970 1.03554 -1.06804 1.02077 3.09601 -0.11727 2.99704 3.07071 -0.09817 2.86192 -0.38145 -0.25338 2.78643 0.02692 -3.01644 -1.98416 1.25566 2.19065 -0.85271 -0.86255 1.18612 -2.98883 1.12660 -3.10792 -0.99968 -3.02818 -0.97952 1.12872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000044 0.006597 0.002298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.303528e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 6 7 7 7 7 8 9 9 9 10 10 10 11 11 12 12 14 8 24 12 12 14 14 13 8 9 10 15 11 16 17 18 19 20 21 13 22 13 14 23 1.8267 1.3845 1.4013 1.4595 1.4186 1.4273 1.2619 1.5308 1.5546 1.5518 1.1071 1.3803 1.1049 1.1042 1.1041 1.1043 1.1045 1.1052 1.4724 1.1004 1.571 1.5508 1.1033 -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 = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 8 8 8 9 9 10 1 1 7 7 7 7 16 16 17 7 7 7 19 19 20 8 8 13 2 2 2 3 3 13 6 6 11 4 4 4 5 5 12 1 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 24 9 10 15 10 15 15 7 11 11 16 17 18 17 18 18 19 20 21 20 21 21 13 22 22 3 13 14 13 14 14 11 12 12 5 12 23 12 23 23 98.097 111.0513 112.3893 106.3296 111.0813 107.9542 107.7656 111.7201 128.8318 119.4052 109.5322 111.37 110.9913 108.2871 108.297 108.2701 111.6012 109.349 111.5905 108.2019 108.3716 107.5872 137.4705 113.9976 108.5189 105.4837 109.6604 109.4438 109.3261 107.2612 115.1985 120.4079 116.705 122.6455 107.9096 109.9374 108.5452 107.765 108.9733 113.5613 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 24 24 9 9 10 10 15 15 8 8 8 10 10 10 15 15 15 8 8 8 9 9 9 15 15 15 1 1 7 7 8 8 22 22 2 2 3 3 14 14 2 2 2 3 3 3 13 13 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 11 1 11 1 11 1 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 13 22 13 22 6 12 6 12 6 11 6 11 6 11 4 5 23 4 5 23 4 5 159.1618 -18.407 -71.7056 106.1205 53.4216 -128.7522 171.1037 -11.0701 -175.582 -55.8244 64.8864 58.5595 178.317 -60.9721 -59.3881 60.3695 -178.9197 55.6672 175.3445 -65.7495 -179.2219 -59.5447 59.3614 -61.1601 58.5172 177.4232 -6.7627 171.7192 175.8301 -5.6881 163.9318 -21.9035 -14.6055 159.5591 1.6177 -172.7495 -113.5785 72.0544 125.5886 -48.7785 -49.3968 67.9721 -171.219 64.5666 -178.0645 -57.2556 -173.4817 -56.1128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.14361279999991 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0.01489 -0.05232 0.07561 -0.17145 0.09800 0.34924 -0.02971 0.15506 0.11108 0.01814 -0.18426 0.01890 0.29270 0.44058 -0.59914 -0.07570 0.04419 -0.61237 -0.10630 0.01604 -0.20392 0.29587 0.28604 -0.24960 -0.26437 -0.01473 -0.20630 -0.08715 0.11568 0.07405 -0.20835 -0.05637 0.17309 0.13050 0.18749 0.22679 -0.04723 0.06445 0.01876 -0.01034 0.02277 0.06118 0.04337 -0.15750 0.02310 0.00776 -0.00653 -0.00903 0.00526 -0.00019 -0.00183 0.00388 0.00285 -0.00535 -0.00247 0.00180 -0.00080 -0.00076 0.00358 0.00028 0.00004 -0.00011 0.00006 0.00008 -0.00052 0.00013 0.00027 0.00050 0.00020 0.00016 0.00007 0.00016 -0.00020 0.00429 0.00356 -0.00223 0.00020 -0.00104 -0.00019 0.00135 -0.00214 0.01641 -0.00048 -0.01117 -0.01347 0.03658 -0.02008 -0.00191 -0.03410 0.02433 -0.00268 0.00878 0.05122 -0.06339 -0.02389 0.08043 0.01846 -0.05119 -0.01295 0.13450 0.01168 -0.02238 -0.03778 0.03408 0.03529 0.05197 0.01620 -0.00229 0.01360 0.00911 0.10349 -0.05216 0.02255 0.06824 -0.02714 -0.09549 0.00535 -0.05379 -0.10098 -0.37034 0.47354 1.11944 -0.30574 0.01903 -0.03995 0.33018 0.06920 0.07227 -0.04714 0.19161 0.04306 -0.05924 -0.04882 -0.17729 -0.02307 -0.03392 0.09131 -0.08656 -0.06652 -0.19899 0.19962 0.09565 -0.30078 0.13949 -0.05804 0.15224 0.07620 0.01977 0.00384 -0.12865 0.17856 -0.22128 0.05000 0.15310 -0.15270 -0.17994 0.23341 -0.11169 0.11796 -0.12654 -0.28142 -0.25438 0.08638 -0.22942 -0.04519 0.08722 -0.40901 -0.00223 -0.14382 -0.29499 0.46877 0.31409 -0.51634 -0.99046 0.11762 0.04731 -0.82566 -0.27139 0.27472 -0.08939 -0.09953 -1.01284 1.00209 0.05314 -0.18115 1.02898 0.03099 0.04754 0.10702 -0.42365 -0.38832 0.32772 0.33279 0.02692 0.54767 -0.01533 0.05702 0.19802 0.36386 0.23795 -0.10965 -0.28421 -0.06770 -0.17698 0.36787 -0.23354 -0.06782 0.11728 0.03598 -0.14172 -0.07557 0.38791 -0.29269 -0.01842 -0.00020 0.00431 -0.00849 0.00049 0.01111 -0.00589 0.00208 0.04650 0.01336 -0.00719 0.00224 -0.01231 -0.05931 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74099 1.22743 0.97657 1.00852 1.07063 0.91251 1.80473 1.79971 1.79458 0.20943 0.21006 0.21140 0.78903 0.72776 0.65375 0.76988 0.63541 0.44077 1.13097 0.86126 1.02854 0.91014 1.33684 1.39282 1.20440 0.43099 0.47007 0.36485 1.13096 0.86127 1.02750 0.90908 1.35408 1.20747 1.37607 0.43919 0.35163 0.47372 1.13097 0.86131 1.02792 0.90636 1.26158 1.28190 1.39296 0.40566 0.40809 0.46167 1.13097 0.86131 1.02753 0.90563 1.31148 1.22169 1.40433 0.43897 0.36711 0.47048 1.13256 0.85905 0.98545 0.85805 1.27692 1.09476 0.99181 0.37800 0.19239 0.32282 1.17431 0.81408 0.72728 0.58030 0.84878 0.87212 0.90853 0.08266 0.02536 0.14401 1.17449 0.81389 0.76054 0.51185 0.92942 0.78709 0.84474 0.05655 0.24192 -0.16419 1.17423 0.81431 0.72659 0.68425 0.88270 0.90249 0.93575 0.15749 0.17943 0.22469 1.17422 0.81433 0.72620 0.68546 0.92733 0.86990 0.92618 0.21619 0.13606 0.20816 1.17425 0.81408 0.74128 0.47223 0.87882 0.85570 0.92682 0.09214 0.23768 0.19070 1.17447 0.81378 0.79936 0.31471 0.86664 0.80531 0.80037 0.01995 0.06129 0.05849 1.17453 0.81374 0.79125 0.40940 0.89582 0.88059 0.72747 0.13552 0.05110 0.19163 1.17450 0.81394 0.79869 0.41428 0.80079 0.71915 0.96803 0.08275 0.05705 0.10931 0.51851 0.26100 0.51400 0.26259 0.51373 0.25560 0.51192 0.25813 0.51352 0.25259 0.51375 0.26093 0.51285 0.26064 0.51245 0.21326 0.51866 0.26706 0.50837 0.34843 3.9380 -1.3540 -3.0244 5.1467 -91.6946 -94.4031 -85.5441 0.7182 -0.3211 4.6041 -1.1474 -3.8558 5.0032 0.7182 -0.3211 4.6041 -30.1912 -17.2907 -39.3885 -19.1478 -10.6256 -23.8185 -31.9679 -0.6034 -8.0008 -2.0309 -3362.9480 -637.1595 -532.7113 -44.3445 -104.5179 5.2568 -16.5735 -54.7763 -9.6698 -677.2565 -651.5410 -182.8106 1.1735 -15.0619 7.2818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.14361279999991 AuxInfo=1/0/N:9,10,11,7,8,13,14,12,4,5,2,3,6,1/E:(1,2)(9,10)(11,12)/CRV:3.3,5.3,6.3,13.1/rA:24SFFFFO1CC3CCC3CC3CHHHHHHHHHH/rB:;;;;;;s1s7;s7;s7;s8;s2s3;s6s11s12;s4s5s12;s7;s9;s9;s9;s10;s10;s10;s11;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.998840 0.000000 3.176288 2.277249 0.000000 4.455248 2.736018 2.865934 0.000000 4.587830 2.874411 3.664695 2.301082 0.000000 4.849718 2.616876 3.358577 4.689202 3.609937 0.000000 2.783904 6.176199 5.076364 6.184328 5.196975 4.839151 0.000000 1.826730 4.724125 3.552399 4.839118 4.095698 3.713919 1.530827 0.000000 3.329547 7.109145 5.734618 7.324037 6.572809 5.637790 1.554604 2.543602 0.000000 3.140858 6.972850 5.844522 6.376118 5.459583 6.009665 1.551807 2.561487 2.561322 0.000000 2.899020 3.817296 3.239526 4.584171 3.510199 2.375167 2.514681 1.380316 3.489387 3.674584 0.000000 3.627435 1.401325 1.459499 2.432644 2.406807 2.417092 4.867150 3.386175 5.823898 5.622411 2.670524 0.000000 3.638763 2.431688 2.473016 3.856728 2.960278 1.261923 3.970631 2.658717 4.873356 5.025684 1.472421 1.571000 0.000000 3.587884 2.411514 2.424506 1.418630 1.427289 3.593291 4.902262 3.570819 6.103229 5.230454 3.219799 1.550772 2.635799 0.000000 3.729874 6.290024 5.558895 6.555771 5.206024 4.610220 1.107052 2.126492 2.168731 2.163800 2.533092 5.097491 3.967934 5.186830 0.000000 4.313447 8.106696 6.816155 8.272228 7.375042 6.502771 2.187713 3.494556 1.104876 2.787316 4.382559 6.828694 5.812163 7.027103 2.491577 0.000000 3.732985 6.894152 5.601270 7.511347 6.750546 5.200329 2.210681 2.780696 1.104213 3.529364 3.365587 5.717253 4.616626 6.268538 2.525373 1.790439 0.000000 2.964970 7.307187 5.644708 7.301062 6.884993 6.160697 2.205836 2.846700 1.104142 2.828830 3.994591 5.981872 5.270396 6.215125 3.097286 1.790492 1.789650 0.000000 3.430870 6.647660 5.785169 5.836902 4.753558 5.872777 2.211159 2.806630 3.531922 1.104268 3.689233 5.355966 4.888139 4.720795 2.528547 3.803061 4.390770 3.847713 0.000000 4.173846 7.981640 6.907431 7.443665 6.395839 6.818718 2.182599 3.504843 2.791571 1.104490 4.524495 6.653016 5.933419 6.280079 2.477370 2.561500 3.799531 3.168090 1.789207 0.000000 2.769525 7.199360 5.788521 6.346201 5.821507 6.537364 2.211738 2.885184 2.824801 1.105210 4.184743 5.808314 5.441537 5.360022 3.099213 3.144762 3.849771 2.643574 1.791707 1.782995 0.000000 3.834970 4.495904 4.247799 5.493558 4.076254 2.475923 2.602800 2.086040 3.511548 3.871509 1.100383 3.542710 2.099545 4.096850 2.159935 4.216337 3.268499 4.271690 3.909445 4.510639 4.599023 0.000000 2.755261 3.384267 2.705638 2.055563 2.068414 4.131417 4.194263 2.972828 5.405918 4.322816 3.054869 2.233819 2.982207 1.103281 4.635215 6.297658 5.730374 5.431672 3.836296 5.394650 4.344873 3.994626 0.000000 1.384485 4.033490 1.940017 3.864279 4.386438 4.258695 3.774110 2.442577 4.232357 4.413105 2.928185 2.792552 3.109085 3.162296 4.553773 5.307118 4.312764 3.919221 4.603238 5.454569 4.146161 3.984845 2.689353 0.000000 0.9220108 0.3563471 0.3302876 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5308 LenP2D= 17541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.32D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1182.20650086588 -1182.14626169184 0.060239174039 -1182.41028451628 -0.264022824441 -1182.42981452683 -0.019530010546 -1182.49135283113 -0.061538304303 -1182.49362376779 -0.002270936661 -1182.49372221561 -0.000098447821 -1182.49377590044 -0.000053684825 -1182.49377940796 -0.000003507519 -1182.49376339388 0.000016014080 -1182.49376350157 -0.000000107693 -1182.49376351548 -0.000000013914 -1182.49376369664 -0.000000181159 -1182.49376371981 -0.000000023162 -1182.49376372025 -0.000000000448 -1182.49376372044 -0.000000000182 -1182.49376372047 -0.000000000034 -1182.49376372 17 1.179201703880e+03 -5.004213938282e+03 1.537929456098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 2818572288 MDV= 2717696361 LenX= 2717696361 LenY= 2717667696 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54934193e+00 -5.32717970e-01 -1.18989039e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 9 9 9 9 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026660473 -0.013570211 0.044779882 -0.025161478 0.021123329 0.036428657 0.026011226 -0.044995264 0.010322649 -0.030347699 -0.039124492 0.018447451 -0.024056452 0.045740648 -0.017744732 -0.016108564 0.037613768 0.003695502 -0.003817432 0.000744222 -0.001113605 0.004274646 -0.000253096 -0.021982284 -0.000084954 0.005326772 0.002115447 -0.001823600 -0.005911321 0.002925146 -0.006466856 -0.008851898 -0.019824924 -0.002487963 0.011199128 -0.017421851 0.030247968 -0.010017917 -0.004926536 0.025237286 -0.011985095 -0.017756934 -0.006150162 0.000675806 -0.005836554 0.004362108 -0.003274003 -0.003545251 -0.000955701 0.006020268 -0.001572838 0.000431053 0.000695106 0.006289334 -0.004237335 -0.004357707 0.000168685 0.005263065 -0.000978278 -0.003121414 0.001041345 0.000660141 0.006802828 0.002575450 0.002011244 -0.009970390 0.007100576 -0.004014779 -0.005938462 -0.011506999 0.015523628 -0.001219804 0.045740648 0.016735616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1182.53073291232 -1182.53082325934 -0.000090347017 -1182.53082245708 0.000000802257 -1182.53082408842 -0.000001631333 -1182.53084613429 -0.000022045878 -1182.53084589813 0.000000236168 -1182.53084619157 -0.000000293447 -1182.53084631453 -0.000000122955 -1182.53084634426 -0.000000029730 -1182.53084634577 -0.000000001512 -1182.53084634579 -0.000000000015 -1182.53084634580 -0.000000000012 -1182.53084635 12 1.177942338212e+03 -4.973988338021e+03 1.523516681558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 2818572288 MDV= 2717696361 LenX= 2717696361 LenY= 2717667696 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.134396 -24.320897 -24.310146 -24.308438 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0.574627 0.607501 0.636112 0.646310 0.684452 0.714008 0.727067 0.745968 0.775957 0.791368 0.806067 0.837204 0.858254 0.879471 0.909420 0.923376 0.940558 0.954639 0.968483 1.001079 1.006592 1.010683 1.028434 1.045036 1.054736 1.068164 1.084275 1.099279 1.109967 1.116645 1.153163 1.157322 1.173036 1.190227 1.222015 1.262625 1.353073 1.643289 1.747151 1.856389 1.992767 2.041681 5.096342 5.110993 5.194241 7.424179 22.261001 22.389372 22.445655 22.499497 22.554496 22.602068 22.633310 22.692599 41.506272 52.879701 52.924792 52.973929 52.991206 191.677775 121.095721 37.167653 37.166535 37.167857 37.167692 29.116841 15.960440 15.961053 15.955441 15.956587 15.958874 15.953722 15.956926 15.957024 18.390082 17.450981 17.458725 17.470004 3.336979 3.556826 3.874180 3.892317 2.659177 1.627937 2.079954 1.776068 1.977442 1.640949 1.881000 1.883659 1.800638 1.977803 1.937357 2.301011 1.670850 2.746351 2.280260 1.285036 1.528208 1.865773 2.102804 2.534337 1.512344 2.334268 3.049688 2.498673 2.889215 1.291094 3.001315 3.289564 2.883955 1.787483 1.482148 1.388330 2.697092 1.411064 1.677761 2.023179 2.224922 2.109579 2.337028 2.088357 2.972507 2.246689 2.258954 3.245651 2.849006 1.715878 1.356023 1.055855 1.478586 1.779051 1.247794 1.524687 1.929328 1.279783 1.455842 1.715819 1.165925 1.741734 1.363428 1.418349 1.755966 1.528302 1.837519 1.507944 1.777987 1.693492 1.808226 1.416546 1.859283 1.337298 1.424468 1.785281 1.751918 2.241748 2.313212 2.124583 2.284427 1.801603 2.287129 1.896999 2.403403 2.421257 2.412400 2.388245 2.429294 2.047776 2.620052 2.312534 2.489552 2.451243 2.595300 2.909911 2.791223 2.877694 2.818037 3.034395 3.102638 3.125341 3.026562 3.104049 3.182029 3.128512 2.892626 3.179969 3.106528 3.172461 3.222011 3.116475 2.941555 3.050406 3.313964 2.727565 2.760782 2.966418 2.707228 3.008749 3.074831 2.855975 3.331437 3.242951 3.015189 2.857696 2.872676 5.155696 6.249184 6.410459 6.307213 6.474912 13.870625 13.858067 13.863950 29.772221 57.414552 57.397930 57.383307 57.410419 57.395431 57.396792 57.378683 57.394844 105.844054 135.444849 135.436162 135.436715 135.434346 495.276368 1.177942338212D+03 PT2299.300S 2017-07-21T20:18:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F F F F O C C C C C C C C H H H H H H H H H H 0.016852 -0.130894 -0.130961 -0.138417 -0.139496 -0.091821 -0.177422 0.043712 -0.681935 -0.684023 -0.383700 0.285641 -0.071048 0.061508 0.220483 0.223411 0.230672 0.229955 0.233889 0.225320 0.226503 0.274286 0.214285 0.143200 0.00000 -18.79209 -10.10970 -10.09944 -10.03204 -9.99855 -9.94988 -9.94952 -9.91278 -9.91043 -7.73727 -5.75981 -5.75457 -5.74740 -1.17772 -1.15693 -1.11992 -1.11222 -0.98766 -0.80725 -0.75289 -0.72817 -0.70736 -0.64302 -0.64064 -0.60845 -0.55694 -0.53637 -0.52887 -0.52081 -0.50269 -0.49250 -0.48724 -0.44220 -0.41850 -0.41132 -0.40541 -0.39882 -0.39304 -0.38690 -0.37953 -0.37292 -0.37141 -0.36668 -0.36543 -0.35740 -0.35334 -0.34219 -0.33351 -0.33005 -0.32451 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13440 -24.32090 -24.31015 -24.30844 -24.30702 -18.79209 -10.10970 -10.09944 -10.03204 -9.99855 -9.94988 -9.94952 -9.91278 -9.91043 -7.73727 -5.75981 -5.75457 -5.74740 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74104 1.22735 0.97768 1.00764 1.07637 0.92266 1.80198 1.80211 1.79243 0.20983 0.21009 0.21177 0.75187 0.75029 0.62446 0.72931 0.74490 0.43474 1.13103 0.86122 1.03256 0.91655 1.13671 1.36958 1.40151 0.33503 0.45435 0.48817 1.13103 0.86128 1.02618 0.92959 1.37953 1.41367 1.10944 0.49441 0.49748 0.35045 1.13103 0.86127 1.02943 0.92156 1.23469 1.36241 1.30876 0.39592 0.46884 0.45126 1.13103 0.86128 1.02927 0.91954 1.39236 1.41335 1.09921 0.48656 0.50068 0.33864 1.13260 0.85905 0.98403 0.87965 1.29647 1.01426 1.03351 0.39957 0.25435 0.32054 1.17435 0.81410 0.72695 0.59372 0.83606 0.87592 0.89887 0.06500 0.05491 0.14678 1.17464 0.81375 0.75841 0.57955 0.90564 0.77607 0.80890 0.12567 0.14598 -0.04397 1.17426 0.81433 0.72610 0.69177 0.87479 0.91103 0.91482 0.15734 0.20432 0.19085 1.17425 0.81434 0.72419 0.70363 0.92476 0.85105 0.92941 0.22437 0.12006 0.21431 1.17433 0.81404 0.74473 0.55658 0.88068 0.85623 0.89702 0.10805 0.12063 0.13948 1.17476 0.81364 0.78995 0.49030 0.75483 0.90485 0.70259 0.05927 0.04161 0.06461 1.17457 0.81388 0.79151 0.34268 0.90206 0.80983 0.77397 0.03104 0.07788 0.09474 1.17470 0.81394 0.79401 0.49166 0.85014 0.90761 0.64992 0.11756 0.08068 0.05174 0.51512 0.25367 0.50987 0.26405 0.51001 0.25737 0.50807 0.26371 0.50977 0.25732 0.50952 0.26142 0.50886 0.26429 0.50468 0.24587 0.50748 0.26161 0.48010 0.35622 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F F F F O C C C C C C C C H H H H H H H H H H -0.016524 -0.126708 -0.193052 -0.165178 -0.171912 -0.174033 -0.186654 -0.044645 -0.659619 -0.680385 -0.291761 0.203585 0.187834 0.068043 0.231213 0.226084 0.232625 0.228220 0.232914 0.229064 0.226852 0.249457 0.230903 0.163676 0.00000 2.43955325e+00 -7.61073009e-01 7.79204703e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2007 -1.9345 0.1981 6.4985 -91.5338 -95.8313 -89.8980 2.2137 -4.8847 2.5380 0.8872 -3.4103 2.5230 2.2137 -4.8847 2.5380 -21.8170 -8.0213 -7.6595 -11.9809 0.7259 -18.9649 -16.5410 1.3631 3.5169 -2.3049 -2836.0210 -827.7217 -592.8138 87.2062 23.5888 132.5109 81.4230 58.9291 47.9917 -640.1622 -590.2678 -247.3093 28.0273 6.9092 40.8219 0 -1182.5308463 6.606E-9 4.693E-5 0.6596303,-2.5354517,1.8758214,1.6458508,-3.6316715,1.8869127 C01 [X(C8H10F4O1S1)] 2.4395532 -0.761073 0.0779205 @ 0.000047115 -0.000004564 0.000002486 -0.000083445 0.000050773 -0.000010315 0.000061692 -0.000085437 0.000052941 -0.000008750 -0.000017314 0.000045511 0.000020452 0.000011964 -0.000027867 -0.000116659 0.000138660 -0.000066431 -0.000013942 -0.000079218 0.000004532 -0.000133429 -0.000016644 0.000039821 0.000002079 0.000034054 0.000006689 0.000016776 0.000014814 -0.000017699 -0.000033147 0.000031726 -0.000052284 0.000049635 0.000021542 -0.000011910 0.000092195 -0.000175663 0.000061090 0.000045104 0.000071401 0.000027872 0.000011157 0.000011757 -0.000016318 0.000029604 0.000000195 -0.000018747 0.000002023 0.000011143 -0.000002759 -0.000004217 -0.000010140 0.000002087 -0.000009511 -0.000011414 -0.000012568 0.000013334 0.000003111 -0.000025295 -0.000001441 -0.000003398 -0.000008392 0.000000916 0.000007841 0.000032500 0.000010064 -0.000008856 0.000001064 0.000002396 0.000003665 -0.000006009 220.14361279999991 AuxInfo=1/0/N:9,10,11,7,8,13,14,12,4,5,2,3,6,1/E:(1,2)(9,10)(11,12)/CRV:3.3,5.3,6.3,13.1/rA:24SFFFFO1CC3CCC3CC3CHHHHHHHHHH/rB:;;;;;;s1s7;s7;s7;s8;s2s3;s6s11s12;s4s5s12;s7;s9;s9;s9;s10;s10;s10;s11;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000145169 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10F4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.14361279999991 0 1 AuxInfo=1/0/N:9,10,11,7,8,13,14,12,4,5,2,3,6,1/E:(1,2)(9,10)(11,12)/CRV:3.3,5.3,6.3,13.1/rA:24SFFFFO1CC3CCC3CC3CHHHHHHHHHH/rB:;;;;;;s1s7;s7;s7;s8;s2s3;s6s11s12;s4s5s12;s7;s9;s9;s9;s10;s10;s10;s11;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24261.inp" -scrdir="/scratch/" chk=000145169-Freq.chk nprocshared=8 mem=21GB #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 000145169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 19 19 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000065 0.038714 0.010915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.497141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.9984478277 168 388 168 59 59 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.14361279999991 AuxInfo=1/0/N:9,10,11,7,8,13,14,12,4,5,2,3,6,1/E:(1,2)(9,10)(11,12)/CRV:3.3,5.3,6.3,13.1/rA:24SFFFFO1CC3CCC3CC3CHHHHHHHHHH/rB:;;;;;;s1s7;s7;s7;s8;s2s3;s6s11s12;s4s5s12;s7;s9;s9;s9;s10;s10;s10;s11;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.998840 0.000000 3.176288 2.277249 0.000000 4.455248 2.736017 2.865935 0.000000 4.587831 2.874411 3.664696 2.301082 0.000000 4.849718 2.616876 3.358577 4.689201 3.609937 0.000000 2.783905 6.176199 5.076365 6.184328 5.196975 4.839151 0.000000 1.826730 4.724126 3.552399 4.839118 4.095699 3.713920 1.530827 0.000000 3.329547 7.109144 5.734618 7.324037 6.572809 5.637790 1.554604 2.543601 0.000000 3.140858 6.972850 5.844522 6.376118 5.459583 6.009665 1.551806 2.561486 2.561322 0.000000 2.899020 3.817296 3.239526 4.584171 3.510199 2.375168 2.514681 1.380316 3.489386 3.674583 0.000000 3.627436 1.401325 1.459500 2.432644 2.406807 2.417092 4.867150 3.386175 5.823898 5.622411 2.670524 0.000000 3.638763 2.431688 2.473017 3.856728 2.960278 1.261923 3.970631 2.658717 4.873356 5.025684 1.472421 1.571000 0.000000 3.587884 2.411514 2.424506 1.418630 1.427290 3.593291 4.902263 3.570819 6.103229 5.230454 3.219798 1.550771 2.635799 0.000000 3.729874 6.290024 5.558895 6.555770 5.206024 4.610219 1.107051 2.126491 2.168731 2.163800 2.533092 5.097490 3.967933 5.186829 0.000000 4.313447 8.106696 6.816155 8.272229 7.375042 6.502771 2.187713 3.494556 1.104877 2.787316 4.382559 6.828694 5.812163 7.027104 2.491577 0.000000 3.732985 6.894151 5.601270 7.511347 6.750546 5.200329 2.210681 2.780696 1.104213 3.529364 3.365587 5.717253 4.616625 6.268538 2.525372 1.790439 0.000000 2.964970 7.307187 5.644708 7.301062 6.884993 6.160697 2.205836 2.846700 1.104142 2.828830 3.994592 5.981872 5.270396 6.215125 3.097286 1.790492 1.789651 0.000000 3.430870 6.647660 5.785169 5.836902 4.753559 5.872777 2.211159 2.806630 3.531922 1.104268 3.689232 5.355966 4.888139 4.720795 2.528547 3.803061 4.390770 3.847713 0.000000 4.173847 7.981640 6.907431 7.443666 6.395840 6.818718 2.182600 3.504843 2.791571 1.104490 4.524495 6.653016 5.933419 6.280079 2.477371 2.561500 3.799532 3.168091 1.789207 0.000000 2.769526 7.199360 5.788522 6.346202 5.821507 6.537365 2.211739 2.885184 2.824801 1.105211 4.184743 5.808315 5.441538 5.360022 3.099214 3.144763 3.849771 2.643574 1.791708 1.782995 0.000000 3.834970 4.495905 4.247799 5.493558 4.076255 2.475923 2.602800 2.086040 3.511548 3.871509 1.100383 3.542710 2.099545 4.096851 2.159935 4.216336 3.268498 4.271690 3.909445 4.510639 4.599024 0.000000 2.755261 3.384266 2.705638 2.055563 2.068415 4.131416 4.194263 2.972828 5.405918 4.322816 3.054869 2.233819 2.982207 1.103281 4.635214 6.297658 5.730373 5.431673 3.836296 5.394650 4.344873 3.994626 0.000000 1.384485 4.033490 1.940017 3.864279 4.386439 4.258695 3.774110 2.442577 4.232357 4.413104 2.928185 2.792552 3.109085 3.162296 4.553773 5.307117 4.312764 3.919221 4.603238 5.454569 4.146161 3.984845 2.689352 0.000000 C8H10F4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.14361279999991 AuxInfo=1/0/N:9,10,11,7,8,13,14,12,4,5,2,3,6,1/E:(1,2)(9,10)(11,12)/CRV:3.3,5.3,6.3,13.1/rA:24SFFFFO1CC3CCC3CC3CHHHHHHHHHH/rB:;;;;;;s1s7;s7;s7;s8;s2s3;s6s11s12;s4s5s12;s7;s9;s9;s9;s10;s10;s10;s11;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9220107 0.3563471 0.3302876 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= 5886 NPrTT= 29726 LenC2= 5308 LenP2D= 17541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.32D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1182.20599132703 -1181.60009183428 0.605899492746 -1182.15977485485 -0.559683020569 -1182.43733388471 -0.277559029858 -1182.50687098482 -0.069537100114 -1182.52643651312 -0.019565528295 -1182.53047752604 -0.004041012928 -1182.53092719064 -0.000449664595 -1182.53094395588 -0.000016765238 -1182.53095409937 -0.000010143490 -1182.53089953310 0.000054566263 -1182.53089946523 0.000000067878 -1182.53089963138 -0.000000166156 -1182.53089982579 -0.000000194408 -1182.53089987356 -0.000000047768 -1182.53089987649 -0.000000002936 -1182.53089987657 -0.000000000077 -1182.53089987663 -0.000000000060 -1182.53089988 18 1.177942195261e+03 -4.973987958020e+03 1.523516415055e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289524. IVT= 105898 IEndB= 105898 NGot= 2818572288 MDV= 2717696085 LenX= 2717696085 LenY= 2717667420 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190899. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.57D-15 1.33D-09 XBig12= 3.00D+02 9.66D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.57D-15 1.33D-09 XBig12= 9.71D+01 1.14D+00. 72 vectors produced by pass 2 Test12= 8.57D-15 1.33D-09 XBig12= 3.39D-01 6.64D-02. 72 vectors produced by pass 3 Test12= 8.57D-15 1.33D-09 XBig12= 2.98D-04 2.34D-03. 49 vectors produced by pass 4 Test12= 8.57D-15 1.33D-09 XBig12= 5.13D-08 2.03D-05. 7 vectors produced by pass 5 Test12= 8.57D-15 1.33D-09 XBig12= 5.76D-12 3.77D-07. 3 vectors produced by pass 6 Test12= 8.57D-15 1.33D-09 XBig12= 2.90D-15 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 347 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.680 19.210 113.318 -1.934 13.027 87.200 251.271 87.282 259.071 7.178 55.878 157.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT762.500S 2017-07-21T20:20:29.000+02:00 -88.13440 -24.32089 -24.31015 -24.30844 -24.30702 -18.79209 -10.10970 -10.09944 -10.03204 -9.99856 -9.94988 -9.94952 -9.91278 -9.91043 -7.73728 -5.75981 -5.75458 -5.74741 -1.17772 -1.15693 -1.11992 -1.11222 -0.98766 -0.80725 -0.75289 -0.72817 -0.70736 -0.64302 -0.64064 -0.60846 -0.55694 -0.53637 -0.52887 -0.52081 -0.50269 -0.49250 -0.48724 -0.44221 -0.41851 -0.41133 -0.40541 -0.39882 -0.39304 -0.38690 -0.37953 -0.37292 -0.37141 -0.36668 -0.36544 -0.35740 -0.35334 -0.34219 -0.33351 -0.33005 -0.32451 -0.31600 -0.29694 -0.24701 -0.23856 -0.13894 -0.05770 -0.02066 -0.01848 -0.00938 0.00974 0.06279 0.07162 0.07666 0.08578 0.08972 0.09740 0.10801 0.11639 0.12987 0.14717 0.15536 0.16315 0.16405 0.16739 0.19260 0.19665 0.19760 0.22015 0.24347 0.24847 0.25778 0.26840 0.27306 0.27774 0.29761 0.30218 0.31109 0.32180 0.33549 0.34807 0.36536 0.38457 0.39261 0.39382 0.40884 0.42030 0.43426 0.44462 0.46855 0.48454 0.50160 0.52892 0.55151 0.57461 0.60749 0.63610 0.64630 0.68444 0.71400 0.72704 0.74596 0.77595 0.79135 0.80606 0.83719 0.85824 0.87948 0.90942 0.92338 0.94056 0.95463 0.96847 1.00105 1.00660 1.01068 1.02843 1.04504 1.05473 1.06816 1.08427 1.09927 1.10997 1.11663 1.15315 1.15732 1.17303 1.19025 1.22201 1.26262 1.35307 1.64329 1.74715 1.85637 1.99277 2.04163 5.09632 5.11098 5.19426 7.42419 22.26100 22.38937 22.44565 22.49949 22.55449 22.60206 22.63331 22.69260 41.50628 52.87970 52.92479 52.97393 52.99120 191.67777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F F F F O C C C C C C C C H H H H H H H H H H -0.016475 -0.126709 -0.193048 -0.165176 -0.171907 -0.174008 -0.186570 -0.045027 -0.659518 -0.680463 -0.291441 0.203627 0.187689 0.068019 0.231200 0.226063 0.232604 0.228211 0.232923 0.229088 0.226881 0.249391 0.230932 0.163713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S F F F F O C C C C C C C C 0.147239 -0.126709 -0.193048 -0.165176 -0.171907 -0.174008 0.044630 -0.045027 0.027360 0.008428 -0.042050 0.203627 0.187689 0.298951 0.00000 -2.48549714e+00 -5.98187403e-01 3.28799212e-02 1.41679856e+02 1.92097311e+01 1.13317911e+02 -1.93363290e+00 1.30268821e+01 8.71997681e+01 -5.1727 -0.0013 -0.0009 -0.0003 7.9899 10.5225 28.6034 39.0996 55.8094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2436 38.9922 55.8022 73.6929 99.5273 140.5893 153.6924 177.8323 202.5888 217.0135 232.2082 240.9531 250.4057 273.8410 281.8049 336.1173 365.6753 379.9053 401.0935 439.5617 470.0901 521.6771 540.0995 583.1270 622.1572 662.6329 690.3426 769.3270 840.1686 876.5758 892.3916 922.3451 954.4457 958.9138 981.6777 990.3142 1011.9793 1033.7910 1100.5843 1123.1820 1163.7396 1186.2980 1219.5916 1290.6503 1297.7925 1309.5049 1337.9217 1367.8057 1376.7875 1397.8012 1462.3882 1467.0930 1479.1584 1486.9027 1558.2289 1583.7991 2437.8312 2985.7384 2987.7742 3005.6506 3076.5260 3083.8737 3087.7825 3091.2083 3095.2997 3098.6968 6.5149 3.0183 10.2017 13.4015 9.8085 4.2003 4.9968 6.4902 1.3464 5.5233 5.0225 4.6677 1.2070 4.3526 4.4060 7.2755 6.6697 1.5288 2.8947 4.3793 9.7406 3.2923 8.9291 4.5928 5.1935 5.2328 5.2579 5.4740 1.8764 1.5288 1.7464 1.1876 6.3717 1.4745 7.5194 8.2196 1.7965 5.2524 2.5769 2.3547 4.7753 2.1418 6.2732 1.3451 1.1760 1.4079 1.3277 1.2325 1.1836 1.1950 1.0468 1.0466 1.0448 1.0560 11.3114 7.1644 1.0374 1.0351 1.0350 1.0847 1.0889 1.1000 1.1007 1.1002 1.0992 1.0873 0.0031 0.0027 0.0187 0.0429 0.0572 0.0489 0.0695 0.1209 0.0326 0.1533 0.1596 0.1597 0.0446 0.1923 0.2062 0.4843 0.5255 0.1300 0.2744 0.4985 1.2682 0.5279 1.5346 0.9201 1.1844 1.3537 1.4764 1.9089 0.7804 0.6921 0.8194 0.5953 3.4199 0.7988 4.2695 4.7495 1.0840 3.3073 1.8391 1.7502 3.8103 1.7759 5.4976 1.3201 1.1670 1.4225 1.4002 1.3586 1.3218 1.3757 1.3190 1.3273 1.3468 1.3755 16.1819 10.5884 3.6324 5.4365 5.4435 5.7735 6.0724 6.1636 6.1833 6.1944 6.2048 6.1514 0.2016 0.1247 1.7900 0.4283 1.7608 2.0263 0.9938 3.6625 1.8121 1.9802 0.1139 5.5505 0.6297 0.7635 5.3875 1.1232 4.3915 29.1861 15.2119 23.8427 9.5206 5.6607 12.8800 3.9305 11.7199 16.0309 7.1894 31.6312 30.5330 60.4203 15.1191 10.5389 73.3029 5.7185 116.0205 128.2969 18.4764 27.6046 2.8628 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