Gaussian 09 GINC-KIMIK2026 CBGUSER 000080940 EM64L-G09RevD.01 11-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 162.1454 0 1 AuxInfo=1/0/N:9,5,7,11,8,6,10,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:20SOO1N2CC3CC3CC3C3HHHHHHHHH/rB:;;;;s1s5;s5;s4s6;s8;s2s3s7;s1s4;s5;s5;s7;s7;s9;s9;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27874.inp" -scrdir="/scratch/" chk=000080940.chk nprocshared=4 mem=7GB #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 000080940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 4 5 5 5 5 6 7 7 7 8 9 9 9 11 6 11 10 20 10 8 11 6 7 12 13 8 10 14 15 9 16 17 18 19 1.7002 1.716 1.3563 0.981 1.224 1.3811 1.3145 1.5066 1.5255 1.0981 1.0979 1.3599 1.5069 1.0957 1.096 1.4774 1.0948 1.0945 1.0945 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 8 6 6 6 7 7 12 1 1 5 5 5 5 10 10 14 4 4 6 8 8 8 16 16 17 2 2 3 1 1 4 1 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 20 11 7 12 13 12 13 13 5 8 8 10 14 15 14 15 15 6 9 9 16 17 18 17 18 18 3 7 7 4 19 19 88.3005 111.9158 108.8481 111.5306 110.2017 109.1061 110.1906 109.9526 105.6887 119.4126 111.4354 129.152 110.8276 110.5419 110.2827 108.2253 108.1802 108.7066 114.9537 118.0737 126.9726 111.1704 110.5997 110.7978 107.8631 107.7848 108.5084 123.4536 112.5566 123.9854 116.4623 121.4137 122.124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 20 20 11 11 8 8 7 7 12 12 13 13 6 6 6 12 12 12 13 13 13 1 1 5 5 5 5 14 14 15 15 4 4 4 6 6 6 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 11 11 10 10 8 8 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 5 8 4 19 3 7 6 9 1 19 1 8 1 8 1 8 10 14 15 10 14 15 10 14 15 4 9 4 9 2 3 2 3 2 3 16 17 18 16 17 18 -179.976 0.0564 -0.043 179.9793 -0.2755 -179.5411 0.0295 -179.9903 0.0164 179.9938 90.0419 -89.997 -32.6775 147.2835 -148.2972 31.6638 177.9071 -62.1003 58.1399 -59.3671 60.6256 -179.1343 56.7378 176.7305 -63.0294 -0.0617 179.9601 179.9747 -0.0034 -176.9933 3.7455 61.64 -117.6211 -55.9755 124.7634 -3.3713 116.4291 -123.2045 176.6063 -63.5933 56.773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19563 LenC2= 3633 LenP2D= 12511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.27D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00046 0.00087 0.00415 0.01584 0.01836 0.02169 0.02238 0.03503 0.03559 0.04009 0.04147 0.04738 0.05146 0.05424 0.06523 0.07484 0.09368 0.09529 0.11654 0.12920 0.13159 0.14605 0.15934 0.16065 0.16406 0.16610 0.19907 0.21664 0.21697 0.22171 0.25352 0.25433 0.27139 0.27737 0.30019 0.30692 0.32172 0.33575 0.33645 0.33939 0.34005 0.34156 0.34196 0.34577 0.34825 0.35847 0.36430 0.50089 0.51133 0.51229 0.54234 0.62079 0.91017 RFO step: Lambda=-3.24075627D-07. 1 2 3 0.00232865 0.00000294 0.00000000 0.00000162 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.43911 3.44766 2.65049 1.88219 2.36325 2.67169 2.48662 2.84511 2.92694 2.09021 2.08601 2.63251 2.86539 2.08960 2.09180 2.84897 2.08793 2.08751 2.08184 2.05899 1.52198 1.90767 1.96344 1.96659 1.93433 1.90815 1.90231 1.90250 1.84582 2.09379 1.92278 2.26656 1.95614 1.94507 1.93144 1.89452 1.88758 1.84474 2.01257 2.05286 2.21775 1.92519 1.92241 1.95919 1.86958 1.89288 1.89197 2.13071 1.93650 2.21594 2.00400 2.09280 2.18638 -3.12939 0.00225 -0.00246 3.14151 -0.00663 3.12692 -0.00009 3.14060 0.00196 3.14103 1.19178 -1.93764 -0.94516 2.20861 -2.97308 0.18069 3.07866 -1.07734 0.97007 -1.04969 1.07750 3.12490 0.95712 3.08430 -1.15148 -0.00177 3.14083 3.12858 -0.01200 3.03105 -0.11907 0.87520 -2.27492 -1.11836 2.01471 -1.02842 1.03174 -3.14148 2.11215 -2.11088 -0.00091 -0.00013 0.00008 -0.00004 -0.00002 -0.00001 0.00008 -0.00002 0.00010 0.00000 -0.00004 -0.00004 0.00007 0.00003 0.00000 0.00000 0.00005 -0.00006 0.00005 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00012 0.00015 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00006 0.00006 -0.00005 0.00003 -0.00006 0.00009 -0.00002 -0.00003 0.00002 -0.00002 -0.00011 0.00024 -0.00016 0.00000 0.00005 0.00001 0.00006 0.00013 -0.00006 0.00004 -0.00003 0.00016 -0.00027 -0.00010 -0.00006 0.00016 0.00000 0.00004 -0.00013 0.00010 -0.00005 0.00005 0.00000 -0.00012 0.00012 -0.00022 0.00016 0.00006 -0.00037 0.00057 -0.00022 0.00002 0.00002 -0.00004 -0.00005 -0.00008 0.00013 -0.00062 -0.00005 0.00010 -0.00030 -0.00018 -0.00022 0.00008 0.00106 -0.00012 0.00030 -0.00321 -0.00390 -0.00321 -0.00391 -0.00288 -0.00357 -0.00022 -0.00007 -0.00006 -0.00023 -0.00008 -0.00007 -0.00048 -0.00033 -0.00032 0.00000 -0.00109 0.00064 -0.00045 -0.00149 -0.00154 -0.00161 -0.00166 -0.00169 -0.00174 -0.00001 -0.00050 -0.00063 0.00110 0.00061 0.00048 -0.00078 0.00072 -0.00017 -0.00001 0.00006 0.00021 -0.00007 0.00028 0.00003 -0.00010 -0.00009 0.00011 0.00014 0.00005 -0.00004 0.00012 -0.00002 -0.00011 0.00010 0.00000 0.00000 0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00024 0.00022 0.00001 0.00017 0.00028 -0.00045 0.00010 -0.00013 -0.00002 -0.00024 0.00020 0.00009 -0.00013 0.00014 -0.00002 -0.00050 0.00081 -0.00024 0.00046 -0.00068 0.00019 0.00004 -0.00008 0.00004 -0.00018 0.00003 0.00015 -0.00130 -0.00051 0.00039 -0.00004 0.00030 0.00046 -0.00026 0.00016 -0.00017 0.00030 0.00050 -0.00047 0.00082 -0.00015 0.00077 -0.00021 0.00128 0.00095 0.00097 0.00112 0.00079 0.00081 0.00113 0.00079 0.00082 0.00055 0.00009 0.00145 0.00098 0.00208 0.00225 0.00235 0.00252 0.00226 0.00243 -0.00190 -0.00115 -0.00051 -0.00142 -0.00067 -0.00004 -0.00081 0.00071 -0.00020 -0.00003 0.00003 0.00016 -0.00014 0.00034 -0.00002 -0.00006 -0.00015 0.00020 0.00012 0.00002 -0.00002 0.00009 -0.00014 0.00012 -0.00005 0.00000 0.00006 0.00003 0.00008 0.00008 -0.00003 0.00007 -0.00027 0.00038 -0.00025 0.00007 0.00022 -0.00028 0.00010 -0.00009 -0.00014 -0.00014 0.00014 0.00015 -0.00013 0.00003 0.00010 -0.00073 0.00097 -0.00018 0.00009 -0.00011 -0.00003 0.00007 -0.00006 -0.00001 -0.00022 -0.00005 0.00027 -0.00192 -0.00056 0.00049 -0.00034 0.00013 0.00024 -0.00019 0.00121 -0.00028 0.00060 -0.00271 -0.00437 -0.00239 -0.00406 -0.00212 -0.00378 0.00106 0.00088 0.00091 0.00089 0.00071 0.00074 0.00064 0.00046 0.00050 0.00055 -0.00100 0.00209 0.00054 0.00059 0.00071 0.00074 0.00086 0.00057 0.00069 -0.00191 -0.00165 -0.00114 -0.00033 -0.00006 0.00044 3.43830 3.44837 2.65029 1.88216 2.36328 2.67184 2.48648 2.84545 2.92692 2.09014 2.08586 2.63271 2.86551 2.08962 2.09178 2.84906 2.08779 2.08763 2.08179 2.05899 1.52203 1.90770 1.96352 1.96667 1.93431 1.90823 1.90204 1.90288 1.84557 2.09386 1.92301 2.26628 1.95623 1.94498 1.93130 1.89438 1.88772 1.84488 2.01244 2.05289 2.21785 1.92446 1.92338 1.95900 1.86967 1.89277 1.89194 2.13078 1.93644 2.21594 2.00377 2.09275 2.18666 -3.13131 0.00169 -0.00197 3.14117 -0.00650 3.12716 -0.00027 -3.14137 0.00167 -3.14156 1.18907 -1.94201 -0.94756 2.20455 -2.97519 0.17691 3.07972 -1.07646 0.97098 -1.04880 1.07820 3.12564 0.95776 3.08477 -1.15098 -0.00122 3.13983 3.13067 -0.01147 3.03163 -0.11837 0.87594 -2.27406 -1.11779 2.01539 -1.03033 1.03009 3.14057 2.11182 -2.11095 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000036 0.007058 0.002328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.598372e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 4 5 5 5 5 6 7 7 7 8 9 9 9 11 6 11 10 20 10 8 11 6 7 12 13 8 10 14 15 9 16 17 18 19 1.8199 1.8244 1.4026 0.996 1.2506 1.4138 1.3159 1.5056 1.5489 1.1061 1.1039 1.3931 1.5163 1.1058 1.1069 1.5076 1.1049 1.1047 1.1017 1.0896 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 6 10 8 6 6 6 7 7 12 1 1 5 5 5 5 10 10 14 4 4 6 8 8 8 16 16 17 2 2 3 1 1 4 1 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 20 11 7 12 13 12 13 13 5 8 8 10 14 15 14 15 15 6 9 9 16 17 18 17 18 18 3 7 7 4 19 19 87.2029 109.3015 112.497 112.6773 110.8291 109.3292 108.9944 109.005 105.7578 119.9653 110.1673 129.8643 112.0783 111.4444 110.6635 108.548 108.1502 105.6956 115.3119 117.6204 127.0677 110.3053 110.1458 112.2532 107.119 108.4539 108.4022 122.0809 110.9531 126.9641 114.8207 119.9087 125.2705 -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 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 11 11 6 6 20 20 11 11 8 8 7 7 12 12 13 13 6 6 6 12 12 12 13 13 13 1 1 5 5 5 5 14 14 15 15 4 4 4 6 6 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 6 6 11 11 10 10 8 8 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 5 8 4 19 3 7 6 9 1 19 1 8 1 8 1 8 10 14 15 10 14 15 10 14 15 4 9 4 9 2 3 2 3 2 3 16 17 18 16 17 -179.3008 0.1287 -0.141 179.9953 -0.3801 179.1592 -0.0049 -180.0569 0.1122 -180.0325 68.2838 -111.0186 -54.1538 126.5439 -170.3448 10.3529 176.3943 -61.7269 55.5807 -60.1428 61.736 179.0436 54.8387 176.7175 -65.9749 -0.1015 179.9563 179.2546 -0.6877 173.6662 -6.8224 50.1454 -130.3432 -64.0772 115.4342 -58.9239 59.1142 180.0065 121.0172 -120.9447 -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|-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 0 162.1454 AuxInfo=1/0/N:9,5,7,11,8,6,10,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:20SOO1N2CC3CC3CC3C3HHHHHHHHH/rB:;;;;s1s5;s5;s4s6;s8;s2s3s7;s1s4;s5;s5;s7;s7;s9;s9;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.828997 0.000000 5.311941 2.273328 0.000000 2.585145 6.862009 6.491669 0.000000 2.770639 3.711016 2.765380 3.772699 0.000000 1.700198 4.886022 4.262731 2.311209 1.506605 0.000000 3.553689 2.382926 2.414779 4.550443 1.525532 2.506812 0.000000 2.535750 5.702873 5.221646 1.381121 2.589689 1.359926 3.417897 0.000000 3.983637 5.820014 5.366022 2.451647 3.199723 2.539427 3.849291 1.477365 0.000000 4.872286 1.356278 1.224018 5.974533 2.496569 3.837635 1.506932 4.754257 4.952105 0.000000 1.715998 6.971027 6.589712 1.314527 3.856804 2.379552 4.633400 2.192834 3.570074 6.075578 0.000000 2.844051 4.019929 2.689943 4.414753 1.098059 2.148992 2.165479 3.396273 4.157488 2.742592 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74103 1.22737 0.97729 1.00729 1.09113 0.82712 1.79457 1.80019 1.80408 0.21029 0.20930 0.20945 0.66459 0.73889 0.77930 0.33485 0.44012 0.76847 1.13229 0.85944 0.95230 0.86620 1.02237 1.26549 1.19089 0.20367 0.50449 0.39412 1.13248 0.85921 0.97498 0.84106 1.29468 1.01522 1.08945 0.41391 0.36752 0.22852 1.15982 0.83025 0.89771 0.72731 1.04484 1.00529 0.87069 0.19448 0.00498 0.27544 1.17420 0.81421 0.72086 0.66566 0.84726 0.95880 0.89171 0.06962 0.23541 0.09704 1.17427 0.81392 0.74062 0.61930 0.92971 0.85413 0.86691 0.05272 -0.01051 0.31077 1.17421 0.81415 0.73150 0.61481 0.84740 0.94669 0.91208 0.07011 0.24946 0.12499 1.17433 0.81398 0.76656 0.26291 0.84845 0.93298 0.82583 0.06002 -0.16177 0.18275 1.17413 0.81431 0.72705 0.68801 0.94908 0.87997 0.93427 0.24289 0.15656 0.20713 1.17460 0.81400 0.81127 0.19452 0.90666 0.72008 0.83384 0.11640 0.18001 0.07261 1.17436 0.81411 0.78134 0.56405 0.91905 0.88544 0.83599 0.18855 0.11589 0.26471 0.51293 0.23761 0.51206 0.24288 0.51056 0.22111 0.51067 0.22699 0.50902 0.22920 0.51210 0.25142 0.51363 0.26284 0.51215 0.21241 0.47737 0.14171 1.8048 0.3379 0.9962 2.0890 -71.7224 -67.8526 -77.1724 -4.5631 6.1215 0.9611 0.5267 4.3965 -4.9233 -4.5631 6.1215 0.9611 113.3798 -32.7441 -0.9768 6.8138 10.6293 25.3703 -0.4860 -10.5315 1.1266 -4.9001 -2077.6992 -616.2729 -238.1865 -63.2460 112.3766 59.0965 4.2844 -8.5319 3.7846 -474.4540 -508.7480 -138.7721 12.9236 -7.6450 18.4204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:9,5,7,11,8,6,10,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:20SOO1N2CC3CC3CC3C3HHHHHHHHH/rB:;;;;s1s5;s5;s4s6;s8;s2s3s7;s1s4;s5;s5;s7;s7;s9;s9;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.655416 0.000000 5.540622 2.322579 0.000000 2.659989 7.085113 6.655046 0.000000 2.883726 3.777961 2.887147 3.833962 0.000000 1.819900 4.946938 4.377741 2.371403 1.505567 0.000000 3.454154 2.405711 2.478625 4.720669 1.548869 2.542406 0.000000 2.645897 5.999769 5.352147 1.413796 2.626031 1.393063 3.640841 0.000000 4.129878 6.407942 5.494427 2.499609 3.267186 2.597178 4.262763 1.507610 0.000000 4.856084 1.402581 1.250578 6.134063 2.542373 3.884107 1.516297 4.938984 5.293384 0.000000 1.824425 7.047162 6.843066 1.315862 3.992452 2.513267 4.729922 2.270240 3.654446 6.204265 0.000000 3.087010 4.040612 2.874766 4.448877 1.106090 2.162051 2.176610 3.364900 4.076381 2.783784 4.426373 0.000000 3.812728 4.074889 2.728018 4.148877 1.103867 2.141366 2.175104 2.770546 2.861889 2.741612 4.611066 1.762136 0.000000 3.110747 2.582593 3.212209 4.902479 2.207721 2.837904 1.105770 4.069443 4.975734 2.142097 4.613032 2.546429 3.105097 0.000000 3.782091 2.683234 3.136235 4.573607 2.198705 2.779580 1.106931 3.544890 4.005858 2.137790 4.729968 3.101666 2.562618 1.763598 0.000000 4.694287 6.735334 6.092740 2.790606 4.020303 3.309555 4.723482 2.156328 1.104885 5.773012 4.002873 4.952975 3.646255 5.417094 4.213180 0.000000 4.691075 7.372962 6.244064 2.789350 4.024454 3.307150 5.204736 2.154143 1.104663 6.182377 4.001490 4.648145 3.565020 5.897796 5.056675 1.777524 0.000000 4.526946 5.777976 4.648649 3.438178 2.881926 2.766020 3.836199 2.178189 1.101665 4.608975 4.447690 3.686252 2.159129 4.723949 3.640603 1.790261 1.789498 0.000000 2.549127 7.943021 7.864237 2.138793 5.035951 3.580935 5.692183 3.316859 4.618608 7.179082 1.089572 5.402014 5.693882 5.448570 5.675551 4.863515 4.862279 5.480864 0.000000 6.561723 0.996011 2.398995 7.973272 4.504351 5.785921 3.274439 6.826112 7.123091 1.970479 7.975924 4.653338 4.660692 3.516439 3.580650 7.470872 8.051149 6.393245 8.890974 0.000000 1.8191040 0.4655078 0.3990802 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19563 LenC2= 3609 LenP2D= 12361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.65D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -874.382631218844 -874.280256156395 0.102375062449 -874.598720275030 -0.318464118636 -874.565475493317 0.033244781714 -874.661872832863 -0.096397339546 -874.703450328258 -0.041577495395 -874.704957039766 -0.001506711508 -874.705086475334 -0.000129435567 -874.705103947752 -0.000017472419 -874.705104608679 -0.000000660927 -874.704970494607 0.000134114072 -874.704970563277 -0.000000068670 -874.704970542985 0.000000020292 -874.704970644667 -0.000000101682 -874.704970654948 -0.000000010281 -874.704970655136 -0.000000000188 -874.704970655193 -0.000000000056 -874.704970655201 -0.000000000009 -874.704970655 18 8.724629616903e+02 -3.417761193340e+03 9.915395051818e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.10072524e-01 1.32920602e-01 3.91947986e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007954640 0.063652451 -0.003634889 0.006914281 -0.001019010 0.029870268 0.018678875 -0.002122934 -0.041343469 -0.013395400 -0.002244335 0.004023506 -0.010943470 -0.003088386 -0.004479498 0.050008914 -0.017172634 -0.016268563 0.004400146 -0.002309254 0.000793968 -0.008549483 -0.025754117 0.004001287 0.005887727 -0.012075463 -0.001307910 -0.025590109 0.004079503 0.010253043 -0.049253528 0.003222960 0.014267503 0.002681396 0.002555620 -0.002181786 0.001756808 -0.003768712 -0.001722944 -0.001623126 0.003186181 0.006611882 -0.001933202 -0.001544287 0.006976067 -0.004097989 0.000440635 0.001214625 0.003488375 -0.005016377 -0.005870301 0.006354609 -0.004753822 0.002435720 -0.003847387 0.004579552 0.000995398 0.011107925 -0.000847570 -0.004633909 0.063652451 0.016026172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.721494023063 -874.723892831209 -0.002398808146 -874.723895068449 -0.000002237240 -874.723895801896 -0.000000733447 -874.723910218149 -0.000014416253 -874.723945760577 -0.000035542428 -874.723945771856 -0.000000011280 -874.723945741426 0.000000030430 -874.723945866231 -0.000000124805 -874.723945867193 -0.000000000961 -874.723945867366 -0.000000000173 -874.723945867389 -0.000000000023 -874.723945867386 0.000000000002 -874.723945867 13 8.714762447643e+02 -3.381664260864e+03 9.741596889715e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -88.123322 -18.820061 -18.778470 -14.011685 -10.049508 -9.962271 -9.948405 -9.948049 -9.932346 -9.927796 -9.900866 -7.724943 -5.746325 -5.742258 -5.737027 -1.026721 -0.947047 -0.891278 -0.761481 -0.720256 -0.708179 -0.644234 -0.611981 -0.556412 -0.528850 -0.493423 -0.462523 -0.446409 -0.428375 -0.418404 -0.395757 -0.393341 -0.378032 -0.364422 -0.359839 -0.350959 -0.340601 -0.338140 -0.332248 -0.312153 -0.286536 -0.252656 -0.244004 -0.227895 -0.217054 -0.066692 -0.061111 -0.018577 0.003616 0.031628 0.042577 0.083585 0.093897 0.108261 0.130342 0.133107 0.142466 0.143333 0.155738 0.168583 0.176782 0.180425 0.199232 0.203104 0.215714 0.234165 0.243994 0.248898 0.268465 0.284291 0.287952 0.298030 0.315088 0.323239 0.349973 0.359715 0.370108 0.377704 0.391156 0.407443 0.416860 0.431784 0.449732 0.462568 0.475076 0.488759 0.514387 0.524736 0.552385 0.558345 0.572635 0.606389 0.609642 0.627571 0.637385 0.682416 0.699081 0.723748 0.762467 0.785074 0.801925 0.818473 0.845946 0.873709 0.892555 0.924576 0.949658 0.965906 1.012612 1.046815 1.071928 1.090859 1.137641 1.150563 1.214661 1.230100 1.284443 1.393244 1.423492 1.552533 1.665563 5.088071 5.111057 5.212882 7.406222 22.333324 22.412082 22.457257 22.582161 22.617992 22.647580 22.705898 31.499956 41.442149 41.511692 191.660079 121.095904 29.116140 29.117204 22.046369 15.958117 15.954574 15.956045 15.955330 15.955911 15.957140 15.955878 18.391912 17.454791 17.459686 17.469490 2.511678 2.855936 1.848538 1.637318 2.023744 1.605833 1.706746 1.572664 1.835258 1.694900 1.468485 1.442148 1.120693 1.937892 1.829356 1.513983 1.170643 1.458392 1.462388 1.620219 1.425514 1.487599 1.733482 1.406127 1.590207 2.407280 1.846400 2.360762 1.973250 1.346196 1.820268 2.224499 1.974966 1.763054 1.562774 2.226780 1.290524 1.138126 1.240296 1.753000 1.320073 1.334683 1.639210 1.671863 1.405733 1.169330 1.274750 1.321883 1.462962 1.540005 1.516193 1.190945 1.524128 1.381353 1.479169 1.443627 1.439483 1.331740 1.778557 1.819803 2.130257 1.638525 1.734146 1.997777 2.425728 2.211080 1.875735 3.022393 2.537173 2.835522 1.864933 2.664072 2.047906 2.721673 2.784008 2.577531 2.423410 2.222388 2.492233 2.435442 2.164044 2.323996 2.549739 2.806536 2.591506 2.664602 2.766595 2.712000 2.891684 3.011368 2.919768 3.003441 2.879378 2.635441 2.597538 2.757585 2.705798 2.681527 2.788616 2.925661 2.696554 2.728085 3.499391 3.206749 4.829562 5.177808 13.840935 13.893584 13.872480 29.765463 57.408702 57.405537 57.400543 57.408545 57.394417 57.380651 57.390251 80.070323 105.854749 105.843165 495.244566 8.714762447643D+02 PT2390.700S 2017-06-11T17:24:12.000+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 S O O N C C C C C C C H H H H H H H H H 0.374664 -0.391260 -0.217036 -0.010795 -0.474767 -0.351846 -0.485396 0.293974 -0.773391 0.176001 -0.543492 0.249465 0.245059 0.268324 0.262346 0.261784 0.236478 0.223529 0.275438 0.380922 0.00000 -9.96227 -9.94840 -9.94805 -9.93235 -9.92780 -9.90087 -7.72494 -5.74633 -5.74226 -5.73703 -1.02672 -0.94705 -0.89128 -0.76148 -0.72026 -0.70818 -0.64423 -0.61198 -0.55641 -0.52885 -0.49342 -0.46252 -0.44641 -0.42838 -0.41840 -0.39576 -0.39334 -0.37803 -0.36442 -0.35984 -0.35096 -0.34060 -0.33814 -0.33225 -0.31215 -0.28654 -0.25266 -0.24400 -0.22790 -0.21705 -0.06669 -0.06111 -0.01858 0.00362 0.03163 0.04258 0.08358 0.09390 0.10826 0.13034 0.13311 0.14247 0.14333 0.15574 0.16858 0.17678 0.18042 0.19923 0.20310 0.21571 0.23417 0.24399 0.24890 0.26847 0.28429 0.28795 0.29803 0.31509 0.32324 0.34997 0.35972 0.37011 0.37770 0.39116 0.40744 0.41686 0.43178 0.44973 0.46257 0.47508 0.48876 0.51439 0.52474 0.55238 0.55835 0.57263 0.60639 0.60964 0.62757 0.63739 0.68242 0.69908 0.72375 0.76247 0.78507 0.80192 0.81847 0.84595 0.87371 0.89256 0.92458 0.94966 0.96591 1.01261 1.04681 1.07193 1.09086 1.13764 1.15056 1.21466 1.23010 1.28444 1.39324 1.42349 1.55253 1.66556 5.08807 5.11106 5.21288 7.40622 22.33332 22.41208 22.45726 22.58216 22.61799 22.64758 22.70590 31.49996 41.44215 41.51169 191.66008 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 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-0.18516 0.05071 0.21969 0.00280 0.49623 0.40902 -0.32221 -0.24201 0.15172 0.30749 -0.01643 -0.00658 -0.02372 -0.03654 -0.00981 0.03333 0.00372 -0.05747 -0.02444 0.04388 0.00095 0.00128 -0.00641 0.00316 -0.00732 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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0.22175 0.49524 0.41634 1.13255 0.85916 0.97823 0.85406 1.27784 1.02218 1.07336 0.41264 0.34457 0.27635 1.15981 0.83031 0.89333 0.73678 1.05252 0.99568 0.86426 0.21453 -0.01543 0.27134 1.17423 0.81422 0.72068 0.67365 0.84403 0.94976 0.89090 0.08414 0.22137 0.11139 1.17446 0.81395 0.73965 0.62891 0.91619 0.80417 0.83482 0.04046 -0.00912 0.30677 1.17425 0.81419 0.72903 0.63521 0.83789 0.94107 0.90675 0.06078 0.22661 0.14149 1.17443 0.81405 0.76384 0.34488 0.82935 0.91347 0.81380 0.06218 -0.16259 0.19332 1.17418 0.81432 0.72586 0.70846 0.93837 0.86262 0.93533 0.21218 0.15357 0.22421 1.17472 0.81398 0.81239 0.23590 0.89548 0.72656 0.78993 0.11256 0.16687 0.08197 1.17453 0.81412 0.78162 0.58632 0.87766 0.87481 0.80911 0.18054 0.09969 0.26065 0.50857 0.24305 0.50891 0.25085 0.50543 0.23039 0.50433 0.22481 0.50659 0.24737 0.50632 0.24553 0.51141 0.26929 0.50672 0.22657 0.47246 0.14868 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C C C H H H H H H H H H 0.230440 -0.411969 -0.230928 -0.003134 -0.484363 -0.250251 -0.467268 0.253281 -0.749106 0.189639 -0.459059 0.248388 0.240239 0.264177 0.270861 0.246041 0.248148 0.219296 0.266715 0.378852 0.00000 4.72550104e-01 1.60604265e-01 3.71482014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2011 0.4082 0.9442 1.5814 -72.1155 -69.0181 -75.9924 -1.4486 4.7410 -0.7793 0.2599 3.3572 -3.6170 -1.4486 4.7410 -0.7793 95.3664 -34.9823 -9.7323 -2.4893 22.8037 25.1786 0.3454 -12.0439 -1.8030 -13.3546 -2215.8609 -666.8215 -230.7476 -36.0769 83.2657 29.6318 -43.5301 -49.0260 -54.4055 -512.2766 -505.3025 -148.9265 -19.7106 -20.2419 10.2642 0 -874.7239459 6.4E-9 5.97E-5 0.1931927,2.4959847,-2.6891774,-1.076974,3.5248026,-0.5794106 C01 [X(C7H9N1O2S1)] 0.4725501 0.1606043 0.371482 @ 0.000122537 -0.000099863 -0.000010207 -0.000023774 -0.000006495 -0.000020964 -0.000005463 0.000006598 -0.000001998 -0.000061693 0.000060403 -0.000005033 0.000063864 -0.000089583 -0.000054584 -0.000075644 0.000208779 0.000068248 0.000003867 0.000047671 0.000021582 0.000065988 -0.000061248 0.000200868 -0.000052397 -0.000047296 -0.000107804 0.000070204 -0.000006428 -0.000004563 -0.000104065 -0.000043070 -0.000034923 0.000012242 -0.000031112 0.000026811 -0.000014123 0.000054290 -0.000034644 0.000001836 0.000004408 -0.000010812 -0.000014399 -0.000014716 -0.000013664 0.000030660 0.000083951 -0.000014383 -0.000001697 -0.000086351 -0.000025104 -0.000005463 0.000014658 0.000008058 0.000003478 0.000004182 0.000022246 -0.000015957 0.000001221 -0.000009130 162.1454 AuxInfo=1/0/N:9,5,7,11,8,6,10,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:20SOO1N2CC3CC3CC3C3HHHHHHHHH/rB:;;;;s1s5;s5;s4s6;s8;s2s3s7;s1s4;s5;s5;s7;s7;s9;s9;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000080940 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.1454 0 1 AuxInfo=1/0/N:9,5,7,11,8,6,10,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:20SOO1N2CC3CC3CC3C3HHHHHHHHH/rB:;;;;s1s5;s5;s4s6;s8;s2s3s7;s1s4;s5;s5;s7;s7;s9;s9;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17821.inp" -scrdir="/scratch/" chk=000080940-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 2 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 (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| 0.000293 0.000070 0.049223 0.014200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.321568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.3043454265 136 312 136 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:9,5,7,11,8,6,10,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:20SOO1N2CC3CC3CC3C3HHHHHHHHH/rB:;;;;s1s5;s5;s4s6;s8;s2s3s7;s1s4;s5;s5;s7;s7;s9;s9;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.655417 0.000000 5.540622 2.322580 0.000000 2.659989 7.085113 6.655045 0.000000 2.883727 3.777962 2.887148 3.833962 0.000000 1.819900 4.946938 4.377741 2.371403 1.505566 0.000000 3.454154 2.405711 2.478625 4.720669 1.548869 2.542406 0.000000 2.645898 5.999769 5.352147 1.413796 2.626030 1.393063 3.640842 0.000000 4.129878 6.407943 5.494427 2.499609 3.267185 2.597178 4.262763 1.507610 0.000000 4.856084 1.402581 1.250578 6.134063 2.542373 3.884107 1.516296 4.938984 5.293384 0.000000 1.824425 7.047163 6.843066 1.315862 3.992452 2.513267 4.729922 2.270241 3.654446 6.204266 0.000000 3.087010 4.040612 2.874767 4.448876 1.106091 2.162051 2.176610 3.364900 4.076380 2.783785 4.426373 0.000000 3.812728 4.074890 2.728019 4.148877 1.103867 2.141366 2.175104 2.770546 2.861889 2.741612 4.611066 1.762136 0.000000 3.110747 2.582594 3.212209 4.902479 2.207721 2.837904 1.105770 4.069443 4.975733 2.142097 4.613032 2.546429 3.105097 0.000000 3.782092 2.683235 3.136235 4.573607 2.198705 2.779580 1.106931 3.544889 4.005858 2.137791 4.729968 3.101666 2.562618 1.763598 0.000000 4.694287 6.735334 6.092740 2.790606 4.020302 3.309555 4.723483 2.156328 1.104885 5.773012 4.002873 4.952974 3.646254 5.417093 4.213179 0.000000 4.691076 7.372963 6.244065 2.789350 4.024454 3.307150 5.204736 2.154143 1.104663 6.182378 4.001491 4.648145 3.565020 5.897796 5.056675 1.777524 0.000000 4.526946 5.777977 4.648649 3.438178 2.881926 2.766021 3.836200 2.178189 1.101665 4.608975 4.447690 3.686252 2.159129 4.723949 3.640603 1.790261 1.789498 0.000000 2.549127 7.943022 7.864237 2.138793 5.035951 3.580935 5.692184 3.316859 4.618608 7.179082 1.089572 5.402014 5.693882 5.448570 5.675551 4.863515 4.862279 5.480864 0.000000 6.561724 0.996011 2.398996 7.973272 4.504352 5.785922 3.274439 6.826113 7.123092 1.970479 7.975925 4.653339 4.660692 3.516440 3.580651 7.470872 8.051150 6.393246 8.890975 0.000000 C7H9NO2S 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 0 162.1454 AuxInfo=1/0/N:9,5,7,11,8,6,10,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:20SOO1N2CC3CC3CC3C3HHHHHHHHH/rB:;;;;s1s5;s5;s4s6;s8;s2s3s7;s1s4;s5;s5;s7;s7;s9;s9;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.8191037 0.4655077 0.3990802 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= 3916 NPrTT= 19563 LenC2= 3609 LenP2D= 12361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.65D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -874.423152367406 -874.251194579707 0.171957787698 -874.594520050234 -0.343325470527 -874.573766429339 0.020753620895 -874.690077027797 -0.116310598458 -874.721192037488 -0.031115009691 -874.723758377120 -0.002566339632 -874.723910741917 -0.000152364797 -874.723930513396 -0.000019771479 -874.723931149962 -0.000000636566 -874.723971215440 -0.000040065478 -874.723970994121 0.000000221319 -874.723971332081 -0.000000337960 -874.723971380270 -0.000000048189 -874.723971402058 -0.000000021788 -874.723971403028 -0.000000000970 -874.723971403211 -0.000000000183 -874.723971403209 0.000000000001 -874.723971403223 -0.000000000014 -874.723971403 19 8.714761436788e+02 -3.381663947515e+03 9.741594870063e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.50D-15 1.59D-09 XBig12= 2.00D+02 9.17D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 9.56D+01 2.18D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 3.37D-01 1.03D-01. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 2.60D-04 1.64D-03. 41 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 2.58D-08 3.20D-05. 7 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 3.61D-12 3.55D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 5.61D-16 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 290 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.667 -0.046 105.899 8.835 0.944 66.845 218.812 -11.603 222.968 32.156 2.895 125.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT539.400S 2017-06-11T17:26:49.000+02:00 -88.12332 -18.82006 -18.77847 -14.01169 -10.04951 -9.96227 -9.94842 -9.94806 -9.93234 -9.92780 -9.90087 -7.72494 -5.74632 -5.74226 -5.73702 -1.02672 -0.94705 -0.89129 -0.76148 -0.72026 -0.70818 -0.64423 -0.61198 -0.55641 -0.52885 -0.49343 -0.46253 -0.44641 -0.42838 -0.41841 -0.39576 -0.39334 -0.37803 -0.36442 -0.35984 -0.35096 -0.34060 -0.33814 -0.33225 -0.31215 -0.28654 -0.25266 -0.24401 -0.22790 -0.21706 -0.06670 -0.06111 -0.01858 0.00361 0.03163 0.04257 0.08358 0.09390 0.10824 0.13035 0.13311 0.14246 0.14334 0.15573 0.16858 0.17678 0.18042 0.19922 0.20310 0.21571 0.23415 0.24399 0.24889 0.26845 0.28430 0.28801 0.29803 0.31510 0.32323 0.34997 0.35970 0.37005 0.37770 0.39116 0.40744 0.41684 0.43176 0.44973 0.46254 0.47507 0.48876 0.51440 0.52477 0.55237 0.55834 0.57263 0.60639 0.60963 0.62757 0.63739 0.68243 0.69909 0.72376 0.76245 0.78507 0.80191 0.81847 0.84594 0.87371 0.89256 0.92458 0.94966 0.96590 1.01261 1.04681 1.07192 1.09086 1.13764 1.15057 1.21466 1.23009 1.28444 1.39324 1.42347 1.55252 1.66556 5.08808 5.11107 5.21288 7.40623 22.33332 22.41207 22.45727 22.58216 22.61799 22.64758 22.70588 31.49995 41.44215 41.51169 191.66008 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C C C H H H H H H H H H 0.230221 -0.411976 -0.230913 -0.003209 -0.484347 -0.250199 -0.467313 0.253342 -0.749143 0.189618 -0.458895 0.248420 0.240228 0.264189 0.270887 0.246047 0.248142 0.219308 0.266730 0.378864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N C C C C C C C 0.230221 -0.033113 -0.230913 -0.003209 0.004301 -0.250199 0.067763 0.253342 -0.035646 0.189618 -0.192164 0.00000 4.82914882e-01 -2.41630251e-01 -3.08877512e-01 1.27666609e+02 -4.64162539e-02 1.05899127e+02 8.83533956e+00 9.43569835e-01 6.68454655e+01 0.0020 0.0023 0.0025 3.2272 6.9010 7.6544 17.1638 34.2150 76.6875 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 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 17.0392 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