Gaussian 09 GINC-KIMIK2065 CBGUSER 000096952 EM64L-G09RevD.01 28-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 197.1432031999999 0 1 AuxInfo=1/0/N:13,11,12,9,7,8,10,2,6,4,5,3,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SFOO1O1NC3C3C3C3C3C3CHHHHHHHH/rB:s1;;s1;s1;;s1;s6;s7s8;s3s8;s7;s10s11;s3;s9;s11;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18052.inp" -scrdir="/scratch/" chk=000096952.chk nprocshared=4 mem=3GB #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 000096952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 19 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 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 0 1 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 3 3 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 2 4 5 7 10 13 8 17 18 9 11 9 10 14 12 12 15 16 19 20 21 1.5885 1.45 1.4499 1.7462 1.363 1.4259 1.412 1.0113 1.0113 1.3948 1.3948 1.3949 1.3949 1.0872 1.3948 1.3949 1.0863 1.0866 1.0946 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 4 4 5 10 8 8 17 1 1 9 6 6 9 7 7 8 3 3 8 7 7 12 10 10 11 3 3 3 19 19 20 1 1 1 1 1 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 5 7 5 7 7 13 17 18 18 9 11 11 9 10 10 8 14 14 8 12 12 12 15 15 11 16 16 19 20 21 20 21 21 105.2182 105.2193 107.4501 122.4777 107.8143 107.8184 117.0034 119.8944 120.114 119.9849 120.007 119.9906 120.0024 119.4059 120.6017 119.9923 120.0017 120.5723 119.4246 120.904 119.0891 120.0069 120.0046 121.3258 118.6682 119.9921 120.4086 119.5991 110.3904 108.2451 110.889 108.6108 110.0176 108.6207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 13 13 10 10 10 17 17 18 18 1 1 11 11 1 1 9 9 6 6 10 10 6 6 9 9 3 3 8 8 7 7 15 15 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 7 7 10 10 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 9 11 9 11 9 11 8 12 19 20 21 9 10 9 10 8 14 8 14 12 15 12 15 7 14 7 14 3 12 3 12 11 16 11 16 10 16 10 16 -90.0476 89.9968 22.9086 -157.0469 156.993 -22.9626 -89.9981 90.0026 -63.3581 177.8891 58.8329 179.0693 -0.871 0.0133 -179.927 -179.9453 0.4898 0.0103 -179.5546 179.9541 -0.4818 -0.0015 179.5626 -179.9504 -0.3804 -0.0097 179.5602 -0.059 179.9402 -179.999 0.0003 -179.9922 0.1385 0.0086 -179.8608 -0.008 179.8625 -179.5835 0.2869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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= 4851 NPrTT= 24606 LenC2= 4404 LenP2D= 14978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.13D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00932 0.01051 0.01498 0.01600 0.01752 0.01891 0.02000 0.02152 0.02158 0.02175 0.02186 0.02268 0.02368 0.02840 0.09643 0.10281 0.10883 0.12549 0.13827 0.14672 0.15773 0.15999 0.16001 0.16050 0.16253 0.16492 0.16963 0.20371 0.22432 0.24115 0.24642 0.24954 0.25008 0.25008 0.25138 0.25266 0.28933 0.34050 0.34279 0.34713 0.35150 0.35252 0.35593 0.37327 0.41027 0.42277 0.42695 0.44126 0.45529 0.45803 0.45967 0.47278 0.47540 0.49644 0.55487 0.76569 0.95966 RFO step: Lambda=-6.88841167D-06. 1 2 3 0.00157865 0.00000264 0.00000000 0.00000228 0.00000107 0.00000107 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 A34 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 3.53184 3.03647 3.03519 3.50460 2.64449 2.77190 2.61341 1.92179 1.91868 2.65760 2.64883 2.67464 2.72383 2.06874 2.66078 2.67345 2.06513 2.06634 2.09001 2.07742 2.09086 1.83432 1.84088 1.71870 2.13313 1.93934 1.94218 2.06262 2.07575 2.11788 2.08953 2.04467 2.05618 2.18233 2.15134 2.07142 2.06042 2.06202 2.10718 2.11383 1.97271 2.18670 2.12377 2.03679 2.12038 2.12596 2.10097 2.10483 2.07738 1.93773 1.83661 1.93391 1.91684 1.91909 1.91817 -1.54861 1.58901 0.36894 -2.77663 2.80886 -0.33671 -3.13745 0.00328 -1.07871 3.13162 1.05916 -3.14035 -0.00087 0.00837 -3.13533 -3.13680 -0.01384 0.00909 3.13205 3.13564 0.00475 -0.01028 -3.14117 3.13288 0.01000 -0.00661 -3.12950 0.00757 -3.13318 -3.13602 0.00641 3.13463 -0.00135 -0.00791 3.13930 0.00931 -3.13781 3.14016 -0.00696 -0.00073 0.00124 0.00121 -0.00001 0.00022 0.00015 0.00013 -0.00004 -0.00004 -0.00003 -0.00023 -0.00008 -0.00022 -0.00003 -0.00005 0.00020 -0.00001 -0.00016 0.00015 -0.00007 -0.00008 0.00001 -0.00008 0.00033 0.00002 -0.00017 -0.00003 -0.00043 -0.00003 -0.00008 0.00011 0.00004 -0.00003 -0.00001 -0.00009 -0.00002 0.00011 -0.00003 0.00004 0.00000 0.00027 -0.00025 -0.00003 0.00003 0.00006 -0.00009 -0.00007 0.00010 -0.00002 -0.00040 0.00001 0.00033 0.00009 0.00008 -0.00012 -0.00004 -0.00003 0.00008 0.00009 -0.00010 -0.00009 0.00003 -0.00011 -0.00001 0.00008 0.00005 -0.00005 -0.00001 0.00002 0.00005 -0.00003 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00002 0.00005 0.00001 0.00002 -0.00003 -0.00014 -0.00001 -0.00011 0.00003 0.00010 0.00010 -0.00005 -0.00005 0.00004 0.00004 0.00003 0.00003 -0.00246 0.00025 0.00028 0.00060 0.00019 0.00008 -0.00021 0.00003 -0.00007 -0.00010 -0.00018 0.00014 -0.00031 -0.00003 -0.00019 0.00016 -0.00004 0.00000 -0.00018 0.00003 -0.00010 0.00028 0.00009 0.00025 -0.00030 -0.00008 -0.00006 -0.00021 -0.00042 -0.00006 0.00050 -0.00007 -0.00014 0.00021 0.00010 -0.00012 0.00001 -0.00018 0.00011 0.00007 -0.00014 0.00000 0.00013 -0.00013 0.00022 -0.00009 -0.00005 0.00019 -0.00014 -0.00006 0.00036 -0.00030 -0.00041 0.00014 0.00027 -0.00103 -0.00070 -0.00063 -0.00029 -0.00123 -0.00090 -0.00236 -0.00198 -0.00057 -0.00026 -0.00064 0.00243 0.00221 -0.00069 -0.00090 0.00016 0.00023 -0.00020 -0.00013 -0.00033 -0.00024 0.00003 0.00012 -0.00002 -0.00009 0.00019 0.00012 0.00054 0.00017 0.00034 -0.00003 -0.00056 -0.00006 -0.00014 0.00036 0.00014 -0.00035 0.00005 -0.00044 -0.00163 0.00136 0.00134 0.00019 0.00085 0.00055 0.00068 -0.00002 -0.00004 -0.00010 -0.00033 -0.00006 -0.00027 -0.00006 0.00017 0.00034 -0.00003 -0.00040 0.00038 -0.00017 -0.00025 0.00044 -0.00006 0.00139 -0.00024 -0.00074 -0.00026 -0.00005 -0.00012 -0.00028 0.00039 0.00003 -0.00011 0.00008 -0.00027 0.00001 0.00026 -0.00014 0.00019 -0.00003 0.00000 0.00011 -0.00011 0.00009 0.00035 -0.00043 -0.00018 0.00072 -0.00054 -0.00129 -0.00059 0.00152 0.00031 0.00072 -0.00073 -0.00192 -0.00148 -0.00101 -0.00057 -0.00243 -0.00199 0.00203 -0.00214 0.00304 0.00369 0.00412 -0.00120 -0.00005 0.00086 0.00202 -0.00075 0.00026 -0.00123 -0.00022 0.00041 0.00010 0.00089 0.00057 0.00157 0.00056 0.00042 -0.00059 -0.00446 -0.00046 -0.00337 0.00063 0.00353 0.00315 -0.00097 -0.00135 0.00023 0.00061 0.00055 0.00093 -0.00410 0.00161 0.00162 0.00079 0.00103 0.00063 0.00047 0.00001 -0.00010 -0.00020 -0.00051 0.00008 -0.00058 -0.00010 -0.00002 0.00049 -0.00007 -0.00039 0.00020 -0.00013 -0.00035 0.00072 0.00003 0.00164 -0.00054 -0.00082 -0.00032 -0.00026 -0.00054 -0.00035 0.00089 -0.00003 -0.00026 0.00029 -0.00017 -0.00011 0.00027 -0.00031 0.00029 0.00004 -0.00015 0.00011 0.00003 -0.00005 0.00057 -0.00052 -0.00023 0.00091 -0.00068 -0.00136 -0.00023 0.00122 -0.00009 0.00086 -0.00046 -0.00295 -0.00218 -0.00164 -0.00086 -0.00367 -0.00289 -0.00034 -0.00412 0.00247 0.00342 0.00348 0.00122 0.00216 0.00018 0.00112 -0.00059 0.00048 -0.00143 -0.00035 0.00008 -0.00014 0.00092 0.00070 0.00155 0.00047 0.00062 -0.00047 -0.00392 -0.00029 -0.00303 0.00060 0.00297 0.00309 -0.00112 -0.00100 0.00037 0.00026 0.00060 0.00049 3.52774 3.03809 3.03681 3.50540 2.64553 2.77253 2.61388 1.92180 1.91858 2.65740 2.64832 2.67471 2.72325 2.06864 2.66076 2.67394 2.06506 2.06595 2.09021 2.07729 2.09052 1.83503 1.84091 1.72034 2.13259 1.93852 1.94186 2.06236 2.07521 2.11753 2.09043 2.04464 2.05592 2.18262 2.15118 2.07131 2.06070 2.06171 2.10747 2.11387 1.97257 2.18681 2.12380 2.03674 2.12095 2.12544 2.10074 2.10574 2.07669 1.93637 1.83638 1.93513 1.91675 1.91995 1.91771 -1.55156 1.58683 0.36731 -2.77749 2.80519 -0.33960 -3.13779 -0.00085 -1.07624 3.13504 1.06264 -3.13913 0.00130 0.00855 -3.13421 -3.13739 -0.01335 0.00767 3.13170 3.13572 0.00461 -0.00936 -3.14047 3.13443 0.01047 -0.00600 -3.12996 0.00365 -3.13348 -3.13904 0.00701 3.13760 0.00174 -0.00902 3.13830 0.00968 -3.13755 3.14076 -0.00647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001236 0.000226 0.005665 0.001579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.087514e-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 1 1 1 3 3 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 2 4 5 7 10 13 8 17 18 9 11 9 10 14 12 12 15 16 19 20 21 1.869 1.6068 1.6062 1.8546 1.3994 1.4668 1.383 1.017 1.0153 1.4063 1.4017 1.4154 1.4414 1.0947 1.408 1.4147 1.0928 1.0935 1.106 1.0993 1.1064 -DE/DX = -0.0007|-DE/DX = 0.0012|-DE/DX = 0.0012|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 4 4 5 10 8 8 17 1 1 9 6 6 9 7 7 8 3 3 8 7 7 12 10 10 11 3 3 3 19 19 20 1 1 1 1 1 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 5 7 5 7 7 13 17 18 18 9 11 11 9 10 10 8 14 14 8 12 12 12 15 15 11 16 16 19 20 21 20 21 21 105.0985 105.4746 98.4741 122.2194 111.116 111.2789 118.1795 118.9317 121.3457 119.7213 117.1509 117.8104 125.0383 123.2628 118.6835 118.0536 118.1453 120.7325 121.1135 113.0282 125.2888 121.683 116.6995 121.4889 121.8086 120.3768 120.5976 119.0249 111.0236 105.2298 110.8049 109.8269 109.9558 109.9032 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 4 4 5 5 13 13 10 10 10 17 17 18 18 1 1 11 11 1 1 9 9 6 6 10 10 6 6 9 9 3 3 8 8 7 7 15 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 7 7 7 7 7 7 10 10 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 9 11 9 11 9 11 8 12 19 20 21 9 10 9 10 8 14 8 14 12 15 12 15 7 14 7 14 3 12 3 12 11 16 11 16 10 16 10 -88.7287 91.0434 21.1389 -159.089 160.9358 -19.2921 -179.7625 0.1877 -61.8057 179.4285 60.6857 -179.9287 -0.0496 0.4798 -179.6412 -179.7252 -0.7928 0.521 179.4534 179.6587 0.2721 -0.589 -179.9756 179.5009 0.5728 -0.3789 -179.307 0.4339 -179.5182 -179.6806 0.3672 179.6008 -0.0775 -0.4531 179.8686 0.5336 -179.783 179.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.1432031999999 AuxInfo=1/0/N:13,11,12,9,7,8,10,2,6,4,5,3,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SFOO1O1NC3C3C3C3C3C3CHHHHHHHH/rB:s1;;s1;s1;;s1;s6;s7s8;s3s8;s7;s10s11;s3;s9;s11;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.588540 0.000000 5.898719 6.553462 0.000000 1.449981 2.415605 6.494910 0.000000 1.449876 2.415541 6.486212 2.542110 0.000000 5.146089 5.773205 2.814111 5.138674 6.228974 0.000000 1.746245 2.690080 4.152491 2.588644 2.588629 3.701803 0.000000 4.024202 4.730902 2.399259 4.316210 4.976963 1.411973 2.415979 0.000000 2.725991 3.505110 3.667352 2.937661 3.843284 2.423535 1.394802 1.394906 0.000000 4.535891 5.236947 1.362960 5.167199 5.166987 2.438200 2.789646 1.394931 2.415976 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74094 1.22753 0.97497 1.00619 1.18798 0.29848 1.80072 1.80135 1.79673 0.20757 0.20662 0.20817 0.76740 0.77350 0.71039 0.45117 0.20349 0.39457 1.13102 0.86128 1.01836 0.95658 1.34785 1.40177 1.17587 0.50037 0.50623 0.41496 1.13215 0.85961 0.92936 0.89035 1.00768 1.37254 1.11095 0.17220 0.47527 0.32901 1.13257 0.85900 0.96447 1.00770 1.24546 1.00967 1.14575 0.45963 0.30275 0.40548 1.13257 0.85899 0.96534 1.00739 1.22646 1.00449 1.16844 0.44267 0.30035 0.41967 1.15902 0.83143 0.80852 0.76514 0.98198 0.94968 1.22364 0.22175 0.19930 0.56260 1.17421 0.81391 0.74639 0.58636 0.83223 0.96364 0.88332 -0.09162 0.06390 0.26141 1.17436 0.81395 0.76717 0.30082 0.92007 0.86834 0.80396 -0.15256 -0.07763 0.18318 1.17424 0.81404 0.74344 0.56168 0.91096 0.94678 0.80304 0.00631 0.19013 0.22045 1.17430 0.81394 0.77007 0.26271 0.78551 0.95624 0.84792 -0.03084 0.00689 0.19525 1.17431 0.81408 0.74945 0.52670 0.92934 0.93611 0.77694 -0.00106 0.09087 0.21223 1.17434 0.81404 0.75412 0.52713 0.92465 0.94169 0.77206 0.02505 0.13648 0.24133 1.17430 0.81433 0.74802 0.67675 0.90466 0.97536 0.78183 0.16789 0.19710 0.09920 0.51136 0.21131 0.51210 0.20712 0.51386 0.22332 0.49250 0.18010 0.49536 0.18713 0.51783 0.25168 0.51619 0.24035 0.51879 0.26015 -7.5692 -1.2165 -0.4914 7.6821 -89.2554 -74.0878 -88.3269 2.8220 9.3326 -0.6645 -5.3653 9.8022 -4.4369 2.8220 9.3326 -0.6645 -154.9543 -16.2971 7.9367 -47.0255 -8.2238 -8.9574 -19.4287 2.9227 10.1488 3.9611 -2956.5208 -529.0477 -228.8235 7.7954 111.1499 32.3767 4.6459 -4.1133 0.3320 -626.0301 -580.8374 -159.7736 -15.4742 18.5586 -2.2030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.1432031999999 AuxInfo=1/0/N:13,11,12,9,7,8,10,2,6,4,5,3,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SFOO1O1NC3C3C3C3C3C3CHHHHHHHH/rB:s1;;s1;s1;;s1;s6;s7s8;s3s8;s7;s10s11;s3;s9;s11;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.868970 0.000000 6.005219 6.546641 0.000000 1.606833 2.763958 6.718402 0.000000 1.606153 2.770312 6.789568 2.813117 0.000000 5.253558 5.789224 2.653658 5.358137 6.519350 0.000000 1.854557 2.820279 4.151647 2.858041 2.860263 3.713867 0.000000 4.114307 4.742634 2.369397 4.523683 5.260330 1.382955 2.420513 0.000000 2.792410 3.544433 3.671812 3.125787 4.102161 2.462308 1.406342 1.415357 0.000000 4.611358 5.225772 1.399406 5.397897 5.409417 2.429750 2.756820 1.441388 2.449433 0.000000 2.798167 3.576034 3.765430 4.097296 3.135463 4.262057 1.401698 2.880495 2.491196 2.449203 0.000000 4.106033 4.756353 2.493482 5.231666 4.536499 3.729224 2.397540 2.488374 2.847014 1.408023 1.414727 0.000000 6.907850 7.421443 1.466825 7.818984 7.435071 4.118657 5.082695 3.730380 4.904879 2.459392 4.323146 2.909056 0.000000 2.900186 3.581628 4.558582 2.665295 4.401498 2.748334 2.179394 2.191565 1.094729 3.456969 3.469613 3.941176 5.879236 0.000000 2.924857 3.644909 4.680575 4.415159 2.691959 5.354826 2.181569 3.973018 3.473962 3.449509 1.092822 2.196702 5.005894 4.358169 0.000000 4.965407 5.549690 2.780314 6.200465 5.132248 4.606823 3.392321 3.479459 3.940473 2.178425 2.167541 1.093460 2.602989 5.034600 2.521428 0.000000 6.147027 6.654576 2.249061 6.342815 7.327979 1.016970 4.495916 2.075464 3.365780 2.593926 4.807393 3.998024 3.627943 3.756338 5.885718 4.698225 0.000000 5.374294 5.870550 3.666908 5.189471 6.770190 1.015323 4.092615 2.098647 2.705989 3.364400 4.895634 4.575567 5.130164 2.569262 5.973453 5.519709 1.757541 0.000000 6.909084 7.189396 2.130440 7.976013 7.366451 4.652627 5.149841 4.110895 5.146815 2.785122 4.255002 2.904491 1.105984 6.158868 4.810201 2.409195 4.260247 5.650934 0.000000 7.897565 8.385053 2.051164 8.716868 8.493948 4.494546 6.052358 4.418635 5.711950 3.332075 5.386407 3.978172 1.099323 6.609157 6.100360 3.697749 3.785627 5.462990 1.804572 0.000000 6.894148 7.626841 2.128070 7.838402 7.229025 4.642563 5.135937 4.100296 5.135760 2.774136 4.242023 2.889020 1.106438 6.144634 4.795898 2.393152 4.251190 5.642795 1.811820 1.805788 0.000000 1.4838425 0.3623100 0.3174439 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= 150 150 150 151 151 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 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 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= 4851 NPrTT= 24606 LenC2= 4368 LenP2D= 14726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.95D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1048.24862852300 -1048.41614858719 -0.167520064197 -1048.55610749161 -0.139958904414 -1047.92277398951 0.633333502094 -1048.71194322964 -0.789169240127 -1048.75426377179 -0.042320542153 -1048.76849138903 -0.014227617242 -1048.77076389606 -0.002272507022 -1048.77093543349 -0.000171537433 -1048.77095921158 -0.000023778091 -1048.77096001780 -0.000000806223 -1048.77097547246 -0.000015454657 -1048.77097559286 -0.000000120395 -1048.77097557556 0.000000017294 -1048.77097571193 -0.000000136365 -1048.77097571841 -0.000000006484 -1048.77097571886 -0.000000000452 -1048.77097571894 -0.000000000080 -1048.77097571892 0.000000000019 -1048.77097571893 -0.000000000010 -1048.77097572 20 1.046770877903e+03 -4.363734864436e+03 1.322007833374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97795069e+00 -4.78589511e-01 -1.93350247e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 9 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.097645721 0.008596391 -0.007624216 0.044136353 -0.010519793 0.124477633 -0.023443296 -0.007345669 0.030292350 0.039542634 -0.147864502 -0.074718345 0.061338944 0.146777700 -0.057963469 0.007805636 0.017348979 -0.001911359 -0.044861463 0.001028793 0.014196861 -0.016323784 -0.045396066 -0.001539943 0.015397260 -0.007737670 0.001240518 0.012864898 0.022455297 -0.003650165 0.009033484 0.018716049 0.003541533 0.003648809 0.002107580 -0.001275480 -0.011977090 0.002673663 -0.015142810 0.003649201 -0.004665768 -0.001482107 0.005679059 0.003037762 -0.001014126 -0.004315889 0.003222971 0.000984089 -0.003789502 -0.000090069 0.002965621 0.000380077 -0.003392387 -0.000088307 0.001764763 0.006099067 -0.006609895 -0.004141354 0.000358203 0.003769078 0.001256983 -0.005410534 -0.008447461 0.147864502 0.038527558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1048.86514332835 -1048.86528306510 -0.000139736748 -1048.86511883668 0.000164228421 -1048.86532946256 -0.000210625882 -1048.86534174996 -0.000012287401 -1048.86534230987 -0.000000559912 -1048.86542609725 -0.000083787374 -1048.86542512973 0.000000967520 -1048.86542617762 -0.000001047890 -1048.86542621334 -0.000000035726 -1048.86542633355 -0.000000120204 -1048.86542634616 -0.000000012609 -1048.86542634749 -0.000000001332 -1048.86542634750 -0.000000000014 -1048.86542634751 -0.000000000009 -1048.86542635 15 1.044874241523e+03 -4.283443769263e+03 1.283672806477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.326803 -24.240931 -18.830168 -18.797258 -18.796986 -14.032515 -9.997574 -9.987428 -9.979647 -9.974854 -9.941607 -9.941309 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74108 1.22731 0.97817 1.00478 1.17444 0.52829 1.79829 1.79637 1.79517 0.20855 0.20755 0.20995 0.72186 0.71002 0.66259 0.45224 0.22149 0.47899 1.13115 0.86133 1.02535 0.95794 1.39178 1.38309 1.07288 0.55294 0.54520 0.43231 1.13229 0.85942 0.94028 0.90334 0.99597 1.13985 1.30186 0.20435 0.33949 0.47738 1.13289 0.85882 0.98785 1.01153 1.21117 0.88149 1.16170 0.47089 0.31121 0.46297 1.13289 0.85881 0.98838 1.01130 1.21154 0.94795 1.09423 0.47011 0.34470 0.42715 1.15901 0.83142 0.81181 0.75441 0.99139 0.96291 1.20732 0.22534 0.19907 0.53928 1.17441 0.81391 0.75122 0.60386 0.75196 0.95584 0.88057 -0.07969 -0.02131 0.26225 1.17437 0.81404 0.76587 0.31476 0.91822 0.85416 0.80464 -0.14008 -0.06002 0.18286 1.17426 0.81413 0.74166 0.55851 0.90124 0.92945 0.81986 0.02763 0.17147 0.23497 1.17440 0.81399 0.77297 0.30534 0.75182 0.94909 0.84297 -0.03335 0.00933 0.20327 1.17433 0.81410 0.74744 0.55987 0.90952 0.93042 0.78804 0.02528 0.10551 0.21620 1.17431 0.81415 0.74792 0.52292 0.91470 0.91972 0.80555 0.02225 0.09640 0.27367 1.17435 0.81431 0.74916 0.69174 0.87517 0.79292 0.96531 0.17332 0.11252 0.18204 0.50572 0.21016 0.50652 0.20999 0.51317 0.23310 0.48516 0.16842 0.49274 0.18658 0.51077 0.25609 0.51217 0.23816 0.51075 0.25761 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S F O O O N C C C C C C C H H H H H H H H 1.082841 -0.353967 -0.294214 -0.490524 -0.487071 -0.681957 -0.093018 0.371172 -0.373168 0.210153 -0.270706 -0.291595 -0.530840 0.284118 0.283486 0.253728 0.346421 0.320683 0.233140 0.249675 0.231644 0.00000 -3.85925934e+00 -2.18900545e-01 -4.28838720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.8093 -0.5564 -1.0900 9.8853 -89.3377 -71.5408 -89.8418 -3.2648 0.1358 -3.2196 -5.7642 12.0326 -6.2684 -3.2648 0.1358 -3.2196 -204.1851 -12.8818 12.0272 -57.5102 18.1765 -2.8010 -27.1193 5.8168 12.6971 5.7466 -3102.3552 -597.9005 -252.1146 -80.0655 -32.8180 28.5633 15.5022 -94.6851 40.8693 -650.5354 -610.9342 -173.5773 1.3264 -17.2970 -22.7501 0 -1048.8654263 6.413E-9 3.866E-4 -4.2855769,8.9459731,-4.6603961,-2.4272789,0.1009739,-2.3936592 C01 [X(C7H8F1N1O3S1)] -3.8592593 -0.2189005 -0.4288387 @ -0.000891250 0.000300631 0.001718023 0.000019575 -0.000058189 -0.000732288 -0.000258550 -0.000217103 -0.000091567 0.000408745 -0.001132196 -0.000277134 0.000442339 0.000983573 -0.000559194 -0.000177751 -0.000261153 0.000040394 -0.000122603 0.000099566 -0.000124556 0.000180988 0.000430997 -0.000230103 -0.000023247 -0.000096672 -0.000152964 0.000327426 -0.000196331 0.000648158 0.000387499 -0.000271777 0.000061067 -0.000480990 0.000164849 -0.000179495 0.000004347 0.000167522 -0.000414606 -0.000029931 0.000016068 0.000024410 -0.000070111 0.000026734 0.000004954 0.000130215 -0.000111328 0.000008115 0.000048494 0.000072459 0.000029261 0.000071280 0.000087920 0.000031391 0.000171460 -0.000043108 0.000204075 0.000067346 0.000023450 -0.000054697 -0.000205281 0.000014089 0.000046758 197.1432031999999 AuxInfo=1/0/N:13,11,12,9,7,8,10,2,6,4,5,3,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SFOO1O1NC3C3C3C3C3C3CHHHHHHHH/rB:s1;;s1;s1;;s1;s6;s7s8;s3s8;s7;s10s11;s3;s9;s11;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000096952 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H8FNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.1432031999999 0 1 AuxInfo=1/0/N:13,11,12,9,7,8,10,2,6,4,5,3,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SFOO1O1NC3C3C3C3C3C3CHHHHHHHH/rB:s1;;s1;s1;;s1;s6;s7s8;s3s8;s7;s10s11;s3;s9;s11;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5523.inp" -scrdir="/scratch/" chk=000096952-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 000096952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 19 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 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 0 1 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001673 0.000382 0.043747 0.010323 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.363180e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.0312763277 154 356 154 53 53 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 0 197.1432031999999 AuxInfo=1/0/N:13,11,12,9,7,8,10,2,6,4,5,3,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SFOO1O1NC3C3C3C3C3C3CHHHHHHHH/rB:s1;;s1;s1;;s1;s6;s7s8;s3s8;s7;s10s11;s3;s9;s11;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.868971 0.000000 6.005219 6.546641 0.000000 1.606832 2.763958 6.718402 0.000000 1.606153 2.770313 6.789567 2.813117 0.000000 5.253559 5.789224 2.653658 5.358137 6.519350 0.000000 1.854557 2.820280 4.151647 2.858041 2.860262 3.713867 0.000000 4.114307 4.742634 2.369397 4.523682 5.260330 1.382955 2.420513 0.000000 2.792411 3.544434 3.671812 3.125787 4.102162 2.462308 1.406343 1.415357 0.000000 4.611358 5.225773 1.399405 5.397897 5.409417 2.429750 2.756821 1.441388 2.449434 0.000000 2.798167 3.576035 3.765430 4.097296 3.135462 4.262057 1.401698 2.880495 2.491197 2.449203 0.000000 4.106033 4.756353 2.493482 5.231666 4.536498 3.729224 2.397540 2.488373 2.847014 1.408024 1.414727 0.000000 6.907850 7.421444 1.466825 7.818985 7.435070 4.118658 5.082696 3.730381 4.904879 2.459392 4.323146 2.909057 0.000000 2.900186 3.581628 4.558582 2.665295 4.401497 2.748335 2.179393 2.191566 1.094729 3.456969 3.469613 3.941176 5.879237 0.000000 2.924857 3.644910 4.680574 4.415159 2.691959 5.354826 2.181570 3.973018 3.473963 3.449510 1.092821 2.196702 5.005894 4.358168 0.000000 4.965407 5.549690 2.780314 6.200465 5.132247 4.606823 3.392321 3.479460 3.940474 2.178425 2.167541 1.093461 2.602989 5.034600 2.521427 0.000000 6.147028 6.654576 2.249061 6.342815 7.327979 1.016970 4.495917 2.075465 3.365780 2.593925 4.807393 3.998024 3.627943 3.756339 5.885718 4.698225 0.000000 5.374294 5.870550 3.666909 5.189471 6.770189 1.015323 4.092615 2.098647 2.705988 3.364400 4.895634 4.575567 5.130165 2.569262 5.973453 5.519709 1.757542 0.000000 6.909083 7.189396 2.130439 7.976012 7.366450 4.652626 5.149841 4.110895 5.146815 2.785121 4.255002 2.904491 1.105984 6.158868 4.810200 2.409195 4.260247 5.650934 0.000000 7.897566 8.385054 2.051164 8.716868 8.493947 4.494546 6.052359 4.418636 5.711950 3.332075 5.386407 3.978172 1.099322 6.609157 6.100359 3.697749 3.785627 5.462990 1.804572 0.000000 6.894149 7.626842 2.128070 7.838403 7.229025 4.642563 5.135938 4.100296 5.135761 2.774136 4.242024 2.889021 1.106438 6.144635 4.795898 2.393153 4.251190 5.642795 1.811821 1.805787 0.000000 C7H8FNO3S 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 0 197.1432031999999 AuxInfo=1/0/N:13,11,12,9,7,8,10,2,6,4,5,3,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SFOO1O1NC3C3C3C3C3C3CHHHHHHHH/rB:s1;;s1;s1;;s1;s6;s7s8;s3s8;s7;s10s11;s3;s9;s11;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4838423 0.3623099 0.3174439 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= 4851 NPrTT= 24606 LenC2= 4368 LenP2D= 14726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.95D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1048.30707471777 -1048.47057972213 -0.163505004362 -1047.99031774608 0.480261976051 -1048.29877371009 -0.308455964017 -1048.83116406949 -0.532390359400 -1048.83199782751 -0.000833758013 -1048.84836757548 -0.016369747973 -1048.86418491553 -0.015817340051 -1048.86522703577 -0.001042120236 -1048.86538796623 -0.000160930466 -1048.86539500814 -0.000007041901 -1048.86539831689 -0.000003308751 -1048.86540158405 -0.000003267166 -1048.86540149329 0.000000090761 -1048.86540153557 -0.000000042280 -1048.86540183929 -0.000000303718 -1048.86540187288 -0.000000033596 -1048.86540187458 -0.000000001696 -1048.86540187523 -0.000000000651 -1048.86540187536 -0.000000000132 -1048.86540187536 0.000000000009 -1048.86540187535 0.000000000001 -1048.86540188 22 1.044874077870e+03 -4.283443453452e+03 1.283672697378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 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= 8.11D-15 1.52D-09 XBig12= 6.35D+02 1.48D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.11D-15 1.52D-09 XBig12= 2.97D+02 4.32D+00. 63 vectors produced by pass 2 Test12= 8.11D-15 1.52D-09 XBig12= 1.45D+00 3.56D-01. 63 vectors produced by pass 3 Test12= 8.11D-15 1.52D-09 XBig12= 1.43D-03 9.08D-03. 52 vectors produced by pass 4 Test12= 8.11D-15 1.52D-09 XBig12= 5.86D-07 7.28D-05. 10 vectors produced by pass 5 Test12= 8.11D-15 1.52D-09 XBig12= 5.64D-11 5.35D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.52D-09 XBig12= 6.13D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.273 1.637 129.332 4.210 0.345 66.137 367.621 13.979 343.749 14.161 1.261 144.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT770.600S 2017-06-28T20:25:27.000+02:00 -88.32682 -24.24093 -18.83017 -18.79727 -18.79699 -14.03251 -9.99758 -9.98743 -9.97964 -9.97485 -9.94160 -9.94131 -9.94130 -7.91757 -5.93751 -5.93584 -5.93471 -1.04321 -1.00581 -0.98278 -0.91610 -0.87058 -0.80854 -0.73491 -0.70662 -0.68379 -0.63271 -0.59581 -0.56347 -0.51923 -0.50921 -0.49166 -0.46078 -0.45401 -0.44683 -0.44373 -0.42843 -0.42278 -0.40226 -0.39480 -0.38426 -0.36105 -0.32292 -0.32002 -0.31225 -0.30834 -0.30327 -0.29324 -0.27517 -0.26908 -0.26241 -0.24368 -0.19876 -0.13951 -0.08892 -0.05773 -0.03731 0.00333 0.00625 0.01239 0.05598 0.06727 0.07985 0.08496 0.10890 0.12499 0.12949 0.14348 0.14955 0.16304 0.18560 0.19208 0.20498 0.22233 0.24174 0.25598 0.26739 0.28204 0.28583 0.31034 0.31477 0.32324 0.33683 0.35525 0.36708 0.37171 0.38457 0.38737 0.39187 0.39440 0.40935 0.43068 0.45364 0.47325 0.47576 0.48599 0.52197 0.52641 0.56083 0.58545 0.60929 0.61812 0.62778 0.63930 0.67576 0.69108 0.71190 0.73240 0.76162 0.76856 0.77613 0.79548 0.80621 0.83842 0.85485 0.91121 0.91813 0.92383 0.93965 0.94981 0.96785 0.99177 1.01961 1.02266 1.04858 1.06460 1.10034 1.14926 1.16879 1.25258 1.27232 1.36504 1.38791 1.41168 1.47603 1.71460 1.78281 4.98933 5.04102 5.08080 7.26905 22.23239 22.48445 22.51175 22.55781 22.61046 22.67552 22.74561 31.47241 41.40904 41.41569 41.52420 52.86652 191.49717 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 S F O O O N C C C C C C C H H H H H H H H 1.082766 -0.353965 -0.294194 -0.490527 -0.487050 -0.681946 -0.092786 0.371230 -0.373389 0.210031 -0.270783 -0.291459 -0.530821 0.284175 0.283506 0.253685 0.346412 0.320673 0.233138 0.249667 0.231638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F O O O N C C C C C C C 1.082766 -0.353965 -0.294194 -0.490527 -0.487050 -0.014861 -0.092786 0.371230 -0.089213 0.210031 0.012722 -0.037775 0.183622 0.00000 3.88303644e+00 9.59126706e-02 -1.94425344e-01 1.87272731e+02 1.63676236e+00 1.29331847e+02 4.21003579e+00 3.45343248e-01 6.61366639e+01 -14.8536 -8.1535 -3.9206 -0.0024 -0.0024 0.0006 25.7216 62.4022 111.4229 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 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