Gaussian 09 GINC-KIMIK2031 CBGUSER 000073942 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:11,8,9,5,6,12,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s1s3;s10;s2s7;s5;s6;s8;s9;s3;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21635.inp" -scrdir="/scratch/" chk=000073942.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 000073942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 10 11 11 11 12 10 12 4 10 17 5 6 8 13 9 14 8 9 12 15 16 11 18 19 20 21 1.2268 1.2343 1.3953 1.4013 1.018 1.3948 1.3949 1.395 1.0811 1.3949 1.0871 1.3948 1.3949 1.4542 1.087 1.0869 1.5081 1.0937 1.0935 1.0937 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 3 3 5 4 4 8 4 4 9 8 8 9 5 5 7 6 6 7 1 1 3 10 10 10 18 18 19 2 2 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 10 17 17 5 6 6 8 13 13 9 14 14 9 12 12 7 15 15 7 16 16 3 11 11 18 19 20 19 20 20 7 21 21 128.1179 115.2556 116.6264 120.0322 119.9687 119.9991 120.0052 124.2446 115.7502 119.9988 120.7818 119.2194 120.0032 120.0152 119.9815 119.9927 119.2123 120.7949 120.001 118.7229 121.2761 127.4448 120.7936 111.7613 109.7334 109.8234 109.8501 108.9788 109.5365 108.8985 123.0973 120.2351 116.6676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 17 17 4 4 17 17 3 3 6 6 3 3 5 5 4 4 13 13 4 4 14 14 9 9 12 12 8 8 12 12 8 8 9 9 1 1 1 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 11 11 5 6 5 6 1 11 1 11 8 13 8 13 9 14 9 14 7 15 7 15 7 16 7 16 5 15 5 15 6 16 6 16 2 21 2 21 18 19 20 18 19 20 -0.0027 -179.9933 -179.984 0.0255 0.1969 -179.9946 -179.8221 -0.0136 -179.981 0.0267 0.0095 -179.9828 179.9905 -0.0078 0.0 -179.9984 -0.0142 -179.9925 179.9787 0.0004 -0.0047 179.9924 179.9937 -0.0092 0.0095 179.9874 -179.9492 0.0288 0.0 -179.997 179.9587 -0.0384 179.9799 -0.0397 0.0213 -179.9984 118.0249 -1.7492 -121.4969 -61.7981 178.4278 58.6801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 106 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3782 LenP2D= 13324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.51D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00654 0.01068 0.01372 0.01675 0.01715 0.01754 0.01910 0.02035 0.02153 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.07089 0.07136 0.07433 0.12172 0.14440 0.16000 0.16000 0.16000 0.16000 0.16006 0.16085 0.16536 0.21869 0.22243 0.22463 0.22879 0.23293 0.24209 0.25063 0.25372 0.30122 0.33357 0.34333 0.34392 0.34696 0.35130 0.35169 0.35328 0.35807 0.37069 0.38964 0.42325 0.42644 0.44126 0.44932 0.45150 0.46447 0.46898 0.47350 0.56071 0.85344 0.88760 RFO step: Lambda=-3.49918082D-06. 1 2 3 0.00140955 0.00000173 0.00000000 0.00000248 0.00000216 0.00000216 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.38632 2.38559 2.67888 2.65402 1.93370 2.68926 2.69882 2.65826 2.06092 2.64541 2.07429 2.68185 2.68810 2.79390 2.07369 2.06952 2.88578 2.08931 2.07641 2.08912 2.11587 2.25049 2.01147 2.02122 2.14726 2.04529 2.09063 2.07709 2.08236 2.12374 2.10282 2.08693 2.09344 2.07735 2.09591 2.10992 2.12114 2.08062 2.08143 2.09734 2.11896 2.06688 2.15392 2.14590 1.98336 1.94109 1.89582 1.94509 1.89618 1.88698 1.89768 2.17962 2.10183 2.00173 0.00179 -3.13983 -3.14106 0.00051 -0.00150 3.13786 3.14136 -0.00248 -3.14149 0.00030 0.00012 -3.14127 3.14149 0.00004 -0.00012 -3.14158 -0.00002 -3.14154 3.14137 -0.00015 0.00001 -3.14148 3.14147 -0.00002 -0.00008 3.14143 3.14152 -0.00015 0.00009 3.14158 -3.14152 -0.00002 3.13937 0.00235 -0.00220 -3.13922 2.05521 -0.03075 -2.12100 -1.08415 3.11307 1.02282 0.00012 0.00042 0.00005 0.00027 0.00020 0.00027 -0.00008 0.00019 0.00009 0.00015 0.00020 0.00027 0.00029 0.00027 0.00014 0.00015 0.00028 0.00021 0.00018 0.00021 0.00033 0.00008 -0.00002 -0.00006 0.00017 -0.00028 0.00011 0.00001 0.00014 -0.00015 -0.00006 0.00010 -0.00004 -0.00001 0.00001 0.00001 -0.00010 -0.00002 0.00012 0.00005 -0.00018 0.00013 0.00018 0.00020 -0.00037 0.00004 -0.00017 0.00004 0.00005 -0.00002 0.00006 -0.00020 0.00033 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00017 -0.00016 0.00017 -0.00016 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00012 0.00045 -0.00004 0.00124 0.00029 0.00054 0.00008 0.00009 0.00016 0.00012 0.00039 0.00046 0.00039 0.00065 0.00038 0.00035 0.00092 0.00037 0.00054 0.00036 0.00086 0.00020 0.00018 -0.00038 0.00089 -0.00103 0.00014 -0.00010 -0.00016 0.00026 -0.00013 0.00045 -0.00032 -0.00018 -0.00031 0.00049 0.00007 -0.00039 0.00032 0.00020 -0.00073 0.00053 0.00030 0.00107 -0.00137 -0.00031 -0.00075 -0.00041 0.00044 0.00060 0.00047 -0.00065 0.00172 -0.00109 -0.00023 -0.00024 -0.00017 -0.00019 -0.00022 -0.00020 -0.00027 -0.00026 -0.00008 -0.00012 -0.00006 -0.00010 0.00006 0.00003 0.00004 0.00002 0.00001 0.00000 0.00005 0.00004 0.00004 -0.00003 0.00006 -0.00001 0.00007 0.00008 0.00004 0.00005 -0.00009 -0.00003 -0.00006 0.00000 0.00249 -0.00240 0.00246 -0.00243 0.00044 0.00056 0.00071 0.00043 0.00055 0.00070 -0.00015 -0.00006 0.00001 -0.00022 0.00011 -0.00004 -0.00028 0.00034 0.00008 0.00031 0.00011 0.00017 0.00007 0.00025 -0.00001 0.00003 0.00039 0.00016 -0.00001 0.00016 0.00014 -0.00019 0.00019 0.00000 -0.00048 0.00039 0.00009 0.00018 0.00117 -0.00135 -0.00011 0.00028 -0.00017 0.00006 0.00024 -0.00030 -0.00031 -0.00004 0.00035 0.00008 -0.00063 0.00055 0.00019 0.00016 -0.00035 0.00030 -0.00020 0.00038 -0.00012 -0.00026 -0.00012 -0.00007 0.00011 -0.00004 0.00007 0.00000 0.00007 0.00001 0.00002 -0.00013 0.00001 -0.00014 -0.00010 -0.00017 -0.00003 -0.00010 0.00008 0.00004 0.00002 -0.00002 0.00004 -0.00003 0.00011 0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00004 0.00002 0.00002 0.00001 0.00002 -0.00018 0.00013 -0.00017 0.00014 -0.00090 -0.00080 -0.00076 -0.00074 -0.00065 -0.00061 -0.00028 0.00040 -0.00003 0.00102 0.00039 0.00050 -0.00020 0.00043 0.00024 0.00044 0.00050 0.00063 0.00046 0.00090 0.00038 0.00038 0.00132 0.00053 0.00052 0.00052 0.00100 0.00002 0.00036 -0.00038 0.00041 -0.00064 0.00023 0.00009 0.00101 -0.00110 -0.00023 0.00073 -0.00049 -0.00011 -0.00007 0.00018 -0.00024 -0.00043 0.00067 0.00027 -0.00136 0.00108 0.00049 0.00123 -0.00172 -0.00001 -0.00094 -0.00003 0.00032 0.00034 0.00036 -0.00071 0.00185 -0.00113 -0.00016 -0.00024 -0.00009 -0.00018 -0.00019 -0.00034 -0.00026 -0.00040 -0.00018 -0.00029 -0.00010 -0.00020 0.00014 0.00008 0.00006 0.00000 0.00005 -0.00003 0.00016 0.00008 0.00003 -0.00004 0.00009 0.00001 0.00003 0.00011 0.00001 0.00009 -0.00007 0.00000 -0.00005 0.00002 0.00231 -0.00227 0.00229 -0.00229 -0.00046 -0.00024 -0.00006 -0.00031 -0.00010 0.00009 2.38605 2.38599 2.67884 2.65504 1.93409 2.68976 2.69863 2.65869 2.06116 2.64585 2.07479 2.68248 2.68856 2.79480 2.07406 2.06990 2.88710 2.08983 2.07693 2.08964 2.11686 2.25050 2.01184 2.02084 2.14767 2.04465 2.09086 2.07718 2.08337 2.12264 2.10258 2.08766 2.09295 2.07724 2.09584 2.11011 2.12090 2.08019 2.08210 2.09761 2.11761 2.06797 2.15441 2.14713 1.98165 1.94108 1.89488 1.94506 1.89651 1.88732 1.89804 2.17891 2.10367 2.00060 0.00163 -3.14007 -3.14116 0.00033 -0.00169 3.13752 3.14110 -0.00288 3.14152 0.00002 0.00003 -3.14147 -3.14156 0.00012 -0.00006 -3.14157 0.00003 -3.14156 3.14152 -0.00006 0.00004 -3.14152 3.14155 -0.00001 -0.00005 3.14154 3.14153 -0.00006 0.00002 3.14158 -3.14157 -0.00001 -3.14150 0.00008 0.00008 -3.14152 2.05476 -0.03099 -2.12106 -1.08446 3.11297 1.02291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000419 0.000139 0.004133 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.713342e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 10 11 11 11 12 10 12 4 10 17 5 6 8 13 9 14 8 9 12 15 16 11 18 19 20 21 1.2628 1.2624 1.4176 1.4044 1.0233 1.4231 1.4282 1.4067 1.0906 1.3999 1.0977 1.4192 1.4225 1.4785 1.0973 1.0951 1.5271 1.1056 1.0988 1.1055 1.1197 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003 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 4 4 10 3 3 5 4 4 8 4 4 9 8 8 9 5 5 7 6 6 7 1 1 3 10 10 10 18 18 19 2 2 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 10 17 17 5 6 6 8 13 13 9 14 14 9 12 12 7 15 15 7 16 16 3 11 11 18 19 20 19 20 20 7 21 21 128.9434 115.249 115.8076 123.0289 117.1866 119.7845 119.0088 119.3102 121.6811 120.4825 119.5723 119.9452 119.0234 120.0869 120.8897 121.5323 119.2107 119.2571 120.1686 121.4077 118.4237 123.4106 122.9509 113.6384 111.2163 108.6224 111.4455 108.6434 108.1162 108.7291 124.8831 120.4258 114.6906 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001 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 10 10 17 17 4 4 17 17 3 3 6 6 3 3 5 5 4 4 13 13 4 4 14 14 9 9 12 12 8 8 12 12 8 8 9 9 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 11 5 6 5 6 1 11 1 11 8 13 8 13 9 14 9 14 7 15 7 15 7 16 7 16 5 15 5 15 6 16 6 16 2 21 2 21 18 19 20 18 19 0.1024 -179.8989 -179.9695 0.0292 -0.0857 179.7858 179.9866 -0.1419 180.0059 0.0173 0.0071 -179.9814 -180.0057 0.0022 -0.0069 -179.999 -0.0013 -179.9967 179.987 -0.0084 0.0007 -179.9934 179.9928 -0.0014 -0.0049 179.9906 179.996 -0.0086 0.0051 179.9994 -179.9957 -0.0014 -180.1271 0.1348 -0.1263 -179.8643 117.7549 -1.7619 -121.5243 -62.1173 178.3659 -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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 0 154.10179999999997 AuxInfo=1/0/N:11,8,9,5,6,12,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s1s3;s10;s2s7;s5;s6;s8;s9;s3;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.634787 0.000000 2.357714 6.396940 0.000000 3.010940 5.025246 1.395255 0.000000 2.864994 4.778994 2.416651 1.394800 0.000000 4.389800 4.223716 2.415934 1.394865 2.415910 0.000000 5.268734 2.366061 4.185005 2.789750 2.415942 2.416024 0.000000 4.189979 3.607080 3.691207 2.416097 1.394995 2.789820 1.394796 0.000000 5.349501 2.830595 3.690585 2.415970 2.789657 1.394875 1.394896 2.415984 0.000000 1.226779 7.489409 1.401251 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13246 0.85922 0.97369 0.84327 1.33573 1.06088 1.00661 0.43226 0.19963 0.37115 1.13250 0.85919 0.97586 0.85184 1.21504 1.22371 0.94204 0.32158 0.33296 0.34778 1.15912 0.83111 0.82465 0.73767 0.97885 0.98947 1.16683 0.10073 0.16359 0.48424 1.17435 0.81403 0.77290 0.25231 0.83785 0.96609 0.79596 -0.10687 -0.20224 0.18772 1.17428 0.81405 0.75051 0.53624 0.95211 0.93405 0.77144 0.06955 0.11029 0.23043 1.17429 0.81408 0.74651 0.54056 0.92856 0.92887 0.79789 0.09696 0.15267 0.25998 1.17428 0.81395 0.75982 0.37430 0.92518 0.92779 0.79977 -0.13250 -0.29609 0.22664 1.17437 0.81395 0.75374 0.56806 0.93664 0.95120 0.73379 0.09744 0.14867 0.23890 1.17437 0.81399 0.75614 0.54867 0.94066 0.94953 0.73208 0.11563 0.12263 0.20600 1.17451 0.81417 0.79426 0.21961 0.89454 0.87182 0.73434 0.08018 0.04955 0.15464 1.17414 0.81426 0.72713 0.71679 0.89538 0.93581 0.93131 0.17888 0.24328 0.19526 1.17455 0.81390 0.79514 0.46914 0.91162 0.94286 0.67070 0.10757 0.17077 0.17423 0.50994 0.17527 0.51911 0.24810 0.51832 0.23639 0.51354 0.20879 0.49907 0.18492 0.50959 0.25078 0.50715 0.22150 0.50996 0.25324 0.52021 0.30508 4.3406 -2.5022 -0.0010 5.0102 -83.4616 -62.9549 -71.6468 -16.9553 -0.0009 -0.0196 -10.7739 9.7329 1.0410 -16.9553 -0.0009 -0.0196 124.1400 -7.1567 0.0824 -19.7785 -9.0192 -0.0071 -2.9139 1.1831 -0.0531 -0.0685 -3501.6789 -411.6798 -78.9342 -158.9122 -0.2863 -8.3488 0.0838 0.3764 -0.0401 -586.3687 -518.1425 -94.8525 -0.4447 -0.1956 6.7531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,8,9,5,6,12,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s1s3;s10;s2s7;s5;s6;s8;s9;s3;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.782886 0.000000 2.349517 6.533910 0.000000 2.991213 5.152241 1.417601 0.000000 2.910206 4.892011 2.496794 1.423094 0.000000 4.395712 4.333747 2.428831 1.428156 2.466571 0.000000 5.350984 2.431944 4.255243 2.839225 2.465953 2.446349 0.000000 4.268965 3.688183 3.759359 2.438351 1.406693 2.814696 1.419173 0.000000 5.388857 2.936569 3.721517 2.455134 2.845338 1.399892 1.422483 2.448748 0.000000 1.262787 7.668463 1.404449 2.546546 3.077696 3.781787 5.286347 4.479277 4.989557 0.000000 2.454468 8.981966 2.454463 3.835733 4.576794 4.840238 6.662655 5.965983 6.170400 1.527090 0.000000 6.721828 1.262402 5.733688 4.317611 3.811650 3.803808 1.478468 2.510703 2.523635 6.742871 8.136905 0.000000 2.191223 5.847768 2.739975 2.175804 1.090591 3.450777 3.460808 2.186227 3.935796 2.782363 4.301585 4.695617 0.000000 4.897146 5.015123 2.635428 2.189025 3.458369 1.097667 3.441856 3.912344 2.167635 4.036272 4.785901 4.688939 4.352990 0.000000 4.706378 3.977668 4.655301 3.432145 2.165551 3.912026 2.177256 1.097348 3.441606 5.163274 6.685801 2.715798 2.515166 5.009682 0.000000 6.432627 2.625941 4.608421 3.457241 3.940206 2.181026 2.169285 3.433209 1.095140 5.941790 7.016012 2.720010 5.030744 2.518574 4.334496 0.000000 3.221838 6.850362 1.023269 2.072239 3.377007 2.530203 4.749962 4.510586 3.927269 2.066607 2.508158 6.204565 3.744819 2.285517 5.487116 4.633981 0.000000 3.167911 9.172436 2.771119 4.134426 5.008500 4.969352 6.930764 6.351133 6.321715 2.185497 1.105615 8.398449 4.846043 4.776676 7.127296 7.090666 2.582217 0.000000 2.565090 9.810569 3.372957 4.669475 5.178322 5.799545 7.433565 6.584964 7.081066 2.147319 1.098788 8.888685 4.689361 5.834973 7.178675 7.980320 3.576974 1.790651 0.000000 3.190062 9.154167 2.748977 4.117854 5.006967 4.940969 6.917563 6.347984 6.297633 2.188296 1.105513 8.386273 4.855684 4.737304 7.131025 7.061440 2.539290 1.790157 1.791529 0.000000 6.913618 2.068561 6.288646 4.884607 4.071317 4.641757 2.196020 2.665960 3.488862 7.132286 8.598012 1.119669 4.763655 5.613180 2.394839 3.820374 6.889016 8.924800 9.248803 8.918634 0.000000 3.3812606 0.4014578 0.3596763 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= 134 134 134 135 135 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3771 LenP2D= 13219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.05D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.592428451763 -552.486073691506 0.106354760258 -552.783212986935 -0.297139295430 -552.821229977698 -0.038016990763 -552.853844401164 -0.032614423466 -552.856295014390 -0.002450613225 -552.856648375721 -0.000353361332 -552.856668368370 -0.000019992649 -552.856670874889 -0.000002506519 -552.856710568395 -0.000039693506 -552.856710493716 0.000000074679 -552.856710699096 -0.000000205380 -552.856710738505 -0.000000039409 -552.856710742877 -0.000000004372 -552.856710743552 -0.000000000675 -552.856710743561 -0.000000000009 -552.856710743579 -0.000000000018 -552.856710744 17 5.509964731440e+02 -2.558711202755e+03 8.206512776099e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70771472e+00 -9.84458142e-01 -3.94230974e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011843919 0.049268184 0.000022373 -0.035122201 -0.026823638 -0.000013130 0.003421930 -0.002814839 -0.000095772 0.014225437 0.009137044 0.000093367 -0.011041141 0.028551601 -0.000015474 -0.011248026 -0.013405559 0.000021692 -0.010536663 0.007139184 -0.000034851 0.007260771 0.002397314 -0.000039077 0.008906471 -0.019186118 0.000009128 0.012685841 -0.041022646 0.000056102 0.004781451 -0.003024124 -0.000416063 0.011414267 0.015155184 0.000066848 0.011657608 -0.001917863 0.000021709 0.003277123 -0.006455846 0.000001707 -0.003050853 0.005703086 0.000000607 -0.007272185 -0.000324664 -0.000002153 0.003760726 -0.003312687 -0.000049761 0.003318601 -0.006322375 0.005068063 0.001821028 0.002551866 0.000073570 0.003197050 -0.006714269 -0.004749513 0.000386684 0.011421163 -0.000019372 0.049268184 0.012331573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -552.867732666808 -552.867783666085 -0.000050999277 -552.867771926570 0.000011739515 -552.867786051741 -0.000014125171 -552.867786311214 -0.000000259473 -552.867786362558 -0.000000051344 -552.867786368168 -0.000000005610 -552.867786368427 -0.000000000259 -552.867786368474 -0.000000000047 -552.867786368477 -0.000000000003 -552.867786368 10 5.502209251300e+02 -2.537597213916e+03 8.105615732814e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.759414 -18.757696 -14.065230 -10.029421 -9.981309 -9.980646 -9.930920 -9.928903 -9.926962 -9.924511 -9.921346 -9.918855 -0.973292 -0.946781 -0.886139 -0.794560 -0.721666 -0.699027 -0.681444 -0.612180 -0.583586 -0.550189 -0.520158 -0.506791 -0.456772 -0.443922 -0.426519 -0.416603 -0.406253 -0.392949 -0.382395 -0.376360 -0.367067 -0.364158 -0.354308 -0.347729 -0.324949 -0.319574 -0.284541 -0.248247 -0.223991 -0.217571 -0.203324 -0.102952 -0.057123 -0.049025 0.002247 0.028037 0.077060 0.090035 0.094341 0.111156 0.116024 0.121882 0.135416 0.147253 0.158192 0.161260 0.163392 0.183283 0.198916 0.209539 0.230713 0.234507 0.247581 0.248292 0.256250 0.272169 0.284804 0.290117 0.298866 0.303310 0.326555 0.332967 0.336888 0.350147 0.359697 0.367362 0.368543 0.383368 0.387916 0.407409 0.417201 0.418926 0.424937 0.437571 0.484445 0.485928 0.491815 0.500582 0.532294 0.561295 0.595541 0.612773 0.618571 0.646351 0.667535 0.670214 0.704503 0.723661 0.747953 0.765313 0.791710 0.812315 0.838061 0.846561 0.900656 0.913262 0.927694 0.940024 0.958493 0.985602 1.032426 1.034371 1.040830 1.063415 1.132190 1.167126 1.186304 1.217085 1.282971 1.355819 1.385690 1.449313 1.653557 1.668946 22.257682 22.389721 22.488106 22.552247 22.559599 22.593612 22.629076 22.703890 22.759713 31.469812 41.521552 41.530873 29.117328 29.117593 22.044636 15.958826 15.955771 15.957247 15.954499 15.954635 15.954582 15.953763 15.954822 15.954241 2.465338 2.663186 2.106029 1.567597 1.634091 1.605068 1.588876 1.632339 1.485890 1.693381 1.497516 1.420594 1.367263 1.503174 1.097160 1.490173 1.410859 1.224158 1.349811 1.074928 1.962998 1.928193 1.382574 1.883051 1.562908 1.450813 1.719434 1.147812 2.390354 1.666947 2.260003 1.834153 1.389878 2.090846 1.857725 1.231650 1.285406 1.255036 1.727636 1.405422 1.444783 1.215155 1.130632 1.378448 1.296974 1.602866 1.208460 1.656241 1.089164 1.360855 1.804015 1.183269 2.113819 1.267767 1.236063 1.332775 1.614249 1.388805 1.606111 1.314689 1.638778 1.320778 1.932986 1.889017 2.042980 1.517683 2.213591 2.398108 1.686531 1.871290 1.446372 2.531609 1.445397 2.374614 2.815016 1.524394 2.651395 2.311596 2.890971 2.111783 2.520786 2.411567 2.940730 2.070751 2.247874 2.503267 2.465730 2.671463 2.665639 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13253 0.85919 0.97480 0.86239 1.33200 1.03689 1.00744 0.44487 0.21400 0.38192 1.13256 0.85914 0.97892 0.86309 1.19360 1.21972 0.94272 0.32594 0.34535 0.35460 1.15916 0.83111 0.82525 0.74735 0.97052 0.98704 1.16045 0.10389 0.17026 0.48351 1.17443 0.81409 0.77056 0.30716 0.81859 0.95341 0.78525 -0.10441 -0.20930 0.19479 1.17434 0.81408 0.75141 0.55094 0.94358 0.91893 0.76600 0.07546 0.10989 0.23252 1.17434 0.81410 0.74690 0.55802 0.92084 0.91665 0.79227 0.10563 0.13914 0.26459 1.17435 0.81401 0.75709 0.41391 0.90995 0.91414 0.79141 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6074 -2.6454 0.0045 5.3129 -83.6571 -63.2200 -72.2824 -18.0440 0.0240 0.0032 -10.6039 9.8331 0.7708 -18.0440 0.0240 0.0032 142.3291 -8.1354 0.1813 -18.6257 -11.9468 0.0891 -1.9997 0.5699 -0.0413 -0.0319 -3644.8118 -422.3755 -80.3256 -180.5354 0.7414 -6.7245 0.1801 0.9014 -0.0992 -606.0869 -541.5798 -96.8557 -0.2942 -0.0803 8.0431 0 -552.8677864 5.252E-9 1.696E-4 -7.8837676,7.3106889,0.5730787,-13.4152655,0.0178508,0.0024042 C01 [X(C9H9N1O2)] 1.8127102 -1.0407996 0.0017706 @ -0.000011845 0.000113089 0.000005897 -0.000159823 -0.000435792 0.000169506 -0.000181878 -0.000227912 -0.000012598 -0.000157555 -0.000055701 0.000017358 0.000157994 -0.000012951 -0.000020730 0.000329597 0.000014783 -0.000004927 0.000058245 -0.000041676 0.000137798 -0.000060530 0.000211202 0.000005767 -0.000067383 0.000060054 0.000014734 0.000041929 0.000541638 -0.000006665 0.000002300 -0.000311705 -0.000003047 -0.000238606 0.000160856 -0.000485356 -0.000041029 0.000158777 0.000010732 -0.000006621 -0.000206934 -0.000002810 0.000027898 0.000161669 0.000005642 0.000004823 -0.000203701 -0.000003232 0.000057969 -0.000200566 -0.000007126 0.000021826 -0.000137771 0.000169585 0.000062856 0.000190368 -0.000005788 0.000011445 -0.000159270 -0.000152036 0.000148388 0.000381543 0.000167294 154.10179999999997 AuxInfo=1/0/N:11,8,9,5,6,12,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s1s3;s10;s2s7;s5;s6;s8;s9;s3;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000073942 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,8,9,5,6,12,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s1s3;s10;s2s7;s5;s6;s8;s9;s3;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28366.inp" -scrdir="/scratch/" chk=000073942-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000537 0.000169 0.025526 0.006763 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.872851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 623.9469397730 138 324 138 43 43 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 21 21 21 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 0 154.10179999999997 AuxInfo=1/0/N:11,8,9,5,6,12,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s1s3;s10;s2s7;s5;s6;s8;s9;s3;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.782886 0.000000 2.349517 6.533910 0.000000 2.991212 5.152241 1.417601 0.000000 2.910206 4.892012 2.496794 1.423094 0.000000 4.395711 4.333748 2.428831 1.428156 2.466571 0.000000 5.350984 2.431945 4.255243 2.839224 2.465953 2.446349 0.000000 4.268965 3.688184 3.759359 2.438350 1.406692 2.814696 1.419173 0.000000 5.388856 2.936570 3.721516 2.455133 2.845337 1.399892 1.422483 2.448748 0.000000 1.262788 7.668463 1.404449 2.546547 3.077696 3.781786 5.286347 4.479277 4.989557 0.000000 2.454468 8.981967 2.454463 3.835733 4.576794 4.840238 6.662655 5.965983 6.170400 1.527090 0.000000 6.721828 1.262402 5.733689 4.317611 3.811650 3.803809 1.478468 2.510703 2.523635 6.742872 8.136905 0.000000 2.191222 5.847769 2.739974 2.175803 1.090591 3.450776 3.460808 2.186228 3.935795 2.782362 4.301585 4.695618 0.000000 4.897146 5.015123 2.635427 2.189025 3.458369 1.097667 3.441855 3.912343 2.167635 4.036271 4.785901 4.688939 4.352989 0.000000 4.706378 3.977668 4.655301 3.432145 2.165551 3.912026 2.177257 1.097349 3.441606 5.163274 6.685801 2.715798 2.515167 5.009682 0.000000 6.432627 2.625942 4.608421 3.457241 3.940206 2.181027 2.169285 3.433209 1.095141 5.941790 7.016012 2.720011 5.030745 2.518573 4.334497 0.000000 3.221838 6.850363 1.023269 2.072240 3.377007 2.530203 4.749962 4.510586 3.927269 2.066606 2.508158 6.204566 3.744818 2.285517 5.487116 4.633982 0.000000 3.167911 9.172437 2.771119 4.134426 5.008500 4.969352 6.930764 6.351133 6.321715 2.185497 1.105615 8.398449 4.846043 4.776676 7.127296 7.090666 2.582217 0.000000 2.565090 9.810569 3.372956 4.669475 5.178322 5.799545 7.433564 6.584964 7.081065 2.147318 1.098788 8.888685 4.689360 5.834972 7.178674 7.980319 3.576973 1.790650 0.000000 3.190062 9.154167 2.748977 4.117854 5.006966 4.940969 6.917562 6.347984 6.297632 2.188295 1.105512 8.386273 4.855683 4.737304 7.131024 7.061440 2.539290 1.790156 1.791528 0.000000 6.913618 2.068561 6.288647 4.884607 4.071317 4.641758 2.196020 2.665961 3.488862 7.132286 8.598012 1.119669 4.763656 5.613180 2.394839 3.820374 6.889016 8.924801 9.248803 8.918634 0.000000 C9H9NO2 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 0 154.10179999999997 AuxInfo=1/0/N:11,8,9,5,6,12,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s4;;s5s7;s6s7;s1s3;s10;s2s7;s5;s6;s8;s9;s3;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 3.3812613 0.4014578 0.3596763 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= 4095 NPrTT= 21189 LenC2= 3771 LenP2D= 13219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.05D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.606917866541 -552.435836364801 0.171081501741 -552.794726758043 -0.358890393242 -552.850028533586 -0.055301775543 -552.864451496913 -0.014422963327 -552.867071256378 -0.002619759465 -552.867723136352 -0.000651879974 -552.867739910867 -0.000016774515 -552.867742976683 -0.000003065816 -552.867773040230 -0.000030063547 -552.867772648320 0.000000391909 -552.867773165165 -0.000000516845 -552.867773167856 -0.000000002690 -552.867773182992 -0.000000015137 -552.867773183934 -0.000000000942 -552.867773183940 -0.000000000006 -552.867773183951 -0.000000000011 -552.867773183952 -0.000000000001 -552.867773184 18 5.502210020655e+02 -2.537597408267e+03 8.105616932448e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347530. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 6.37D+02 2.24D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 2.01D+02 3.17D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 8.39D-01 9.49D-02. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 4.49D-04 2.29D-03. 47 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 5.60D-08 4.31D-05. 9 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 6.03D-12 3.55D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 1.23D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 310 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.550 -0.598 109.430 0.021 -0.011 48.738 397.941 22.525 242.864 -0.008 0.001 71.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT660.100S Tue Jun 6 21:34:38 2017 -18.75941 -18.75770 -14.06523 -10.02942 -9.98131 -9.98064 -9.93092 -9.92890 -9.92696 -9.92451 -9.92135 -9.91885 -0.97329 -0.94678 -0.88614 -0.79456 -0.72167 -0.69903 -0.68144 -0.61218 -0.58358 -0.55019 -0.52016 -0.50679 -0.45677 -0.44392 -0.42652 -0.41660 -0.40625 -0.39295 -0.38240 -0.37636 -0.36707 -0.36416 -0.35431 -0.34773 -0.32495 -0.31957 -0.28454 -0.24825 -0.22399 -0.21757 -0.20332 -0.10295 -0.05712 -0.04902 0.00225 0.02804 0.07707 0.09004 0.09434 0.11116 0.11602 0.12188 0.13542 0.14726 0.15819 0.16127 0.16339 0.18329 0.19892 0.20954 0.23072 0.23451 0.24758 0.24831 0.25626 0.27218 0.28481 0.29012 0.29887 0.30332 0.32656 0.33297 0.33690 0.35016 0.35970 0.36737 0.36855 0.38337 0.38792 0.40747 0.41720 0.41892 0.42495 0.43757 0.48445 0.48593 0.49182 0.50058 0.53229 0.56129 0.59554 0.61277 0.61857 0.64634 0.66753 0.67021 0.70450 0.72366 0.74795 0.76532 0.79171 0.81232 0.83806 0.84656 0.90066 0.91326 0.92770 0.94002 0.95849 0.98560 1.03243 1.03437 1.04083 1.06342 1.13219 1.16714 1.18631 1.21709 1.28298 1.35583 1.38569 1.44931 1.65356 1.66894 22.25769 22.38972 22.48811 22.55225 22.55960 22.59361 22.62908 22.70389 22.75972 31.46981 41.52155 41.53087 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 O O N C C C C C C C C C H H H H H H H H H -0.246034 -0.215645 -0.438561 0.495477 -0.337186 -0.432478 0.400394 -0.372376 -0.344823 0.219084 -0.796957 -0.211664 0.313313 0.223850 0.236436 0.273251 0.314351 0.241397 0.272887 0.238789 0.166497 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.246034 -0.215645 -0.124210 0.495477 -0.023874 -0.208628 0.400394 -0.135940 -0.071572 0.219084 -0.043884 -0.045168 0.00000 1.82993339e+00 -1.01018239e+00 2.28541111e-03 2.03549950e+02 -5.97726570e-01 1.09429746e+02 2.05331229e-02 -1.14455281e-02 4.87384936e+01 -76.5064 -13.1587 -11.1116 -0.0007 0.0003 0.0004 2.5074 55.1141 71.9743 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 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 -76.4825 55.1008 71.9547 129.0938 129.6862 204.2078 204.4890 296.0732 336.7853 343.8534 420.3962 449.2614 517.3100 561.0314 582.5148 623.5139 655.3814 670.3018 736.3607 787.1174 842.0909 844.8278 861.9550 929.7028 967.9073 984.6721 994.9456 1004.9971 1005.3241 1032.6163 1120.2309 1178.3457 1218.8864 1227.0466 1265.5499 1307.1242 1355.8241 1378.1949 1395.0430 1425.0213 1447.7832 1468.3306 1491.8268 1508.3692 1581.0938 1605.9560 1626.8362 1641.3349 2874.1809 2991.3021 3076.2531 3117.1307 3126.6607 3140.7061 3158.0102 3199.1440 3520.3394 1.0558 6.5729 4.2678 5.6483 4.9649 6.9341 2.9661 4.0629 3.3384 5.9016 2.9205 4.7359 2.5669 5.0756 2.8948 6.8946 1.1902 5.7087 3.2709 4.4996 1.4488 5.1177 1.3502 6.3999 1.4653 1.6944 1.4701 2.6133 1.4808 1.6719 1.3447 1.1909 3.4255 2.2227 1.9781 1.5495 2.3218 1.2341 1.6780 4.3621 1.1666 1.0470 1.9372 2.9203 5.1391 6.1364 6.1863 5.5039 1.0847 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