Gaussian 09 GINC-KIMIK2026 CBGUSER 000246989 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 139.51600000000002 0 1 AuxInfo=1/0/N:9,6,8,5,4,7,1,3,2/CRV:6.3,8.1/rA:20ClOO1CCCC3CCHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s2;s8;s4;s5;s5;s6;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22339.inp" -scrdir="/scratch/" chk=000246989.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000246989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 4 5 5 6 6 6 8 8 8 9 9 9 5 7 8 7 5 6 7 10 11 12 13 14 15 9 16 17 18 19 20 1.7889 1.3786 1.463 1.2043 1.5284 1.5248 1.5255 1.1254 1.1059 1.1098 1.0981 1.0953 1.1017 1.5143 1.1051 1.1048 1.0964 1.1009 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 7 1 1 1 4 4 11 4 4 4 13 13 14 2 2 3 2 2 2 9 9 16 8 8 8 18 18 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 6 7 10 7 10 10 4 11 12 11 12 12 13 14 15 14 15 15 3 4 4 9 16 17 16 17 17 18 19 20 19 20 20 118.1868 112.5369 109.9707 107.9267 109.7662 109.2591 107.2206 110.0059 107.6852 107.3555 111.4926 111.2232 108.9257 111.5122 111.6693 111.6009 108.013 106.2948 107.4874 122.286 107.8517 129.8421 109.9234 100.8265 108.4053 113.3513 112.6762 110.9205 111.4437 111.0867 111.6721 107.3789 107.8044 107.2372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 6 6 10 10 2 2 2 16 16 16 17 17 17 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 7 7 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 4 9 16 17 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 15 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 -1.7084 179.7768 77.7165 -162.3789 -45.8417 62.1471 -57.2473 -179.0406 -60.5616 -179.956 58.2508 -177.2172 63.3885 -58.4048 178.0416 57.0928 -63.2446 -59.1349 179.9163 59.5789 58.1744 -62.7744 176.8882 -59.8452 121.79 175.8275 -2.5373 57.2516 -121.1132 171.9545 -68.3501 51.3186 59.9856 179.681 -60.6502 -67.0204 52.6751 172.3438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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= 3240 NPrTT= 15797 LenC2= 3092 LenP2D= 10640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.79D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00403 0.00432 0.00558 0.00738 0.01960 0.03420 0.04098 0.04833 0.04932 0.05336 0.05558 0.05642 0.05670 0.05692 0.05729 0.05817 0.05875 0.11709 0.13778 0.15376 0.15692 0.15897 0.16000 0.16004 0.16024 0.16079 0.16123 0.17583 0.18495 0.20298 0.22146 0.23129 0.24618 0.25876 0.27715 0.29576 0.30189 0.30776 0.31257 0.32281 0.32835 0.33071 0.33144 0.33202 0.33591 0.33758 0.33943 0.34089 0.34183 0.36464 0.38639 0.49773 0.91995 RFO step: Lambda=-6.92744152D-08. 1 2 3 0.00095396 0.00000102 0.00000000 0.00000077 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 3.58074 2.63994 2.82982 2.36136 2.90600 2.91011 2.90246 2.10342 2.07921 2.07517 2.08336 2.08795 2.08310 2.89294 2.08172 2.08624 2.08985 2.08396 2.08589 2.03505 1.98671 1.94862 1.82633 1.94184 1.90626 1.84439 1.94683 1.83421 1.83251 1.94297 1.95322 1.94779 1.93203 1.92497 1.92942 1.89843 1.88128 1.89664 2.15657 1.92604 2.20035 1.93428 1.80697 1.89029 1.95857 1.94437 1.92372 1.91329 1.93371 1.93747 1.88693 1.88779 1.90337 -0.02990 3.13280 1.50190 -2.67803 -0.63590 1.09591 -0.94685 -3.14002 -1.12059 3.11984 0.92667 -3.10742 1.13300 -1.06017 3.10408 1.00220 -1.09576 -0.95908 -3.06096 1.12427 1.07030 -1.03158 -3.12953 -0.87509 2.28827 -3.11570 0.04765 1.10050 -2.01933 3.05965 -1.14243 0.97513 1.04903 3.13014 -1.03549 -1.11751 0.96360 3.08116 -0.00009 -0.00001 -0.00003 0.00011 -0.00002 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00039 0.00001 -0.00008 0.00008 -0.00009 0.00011 0.00024 0.00000 0.00005 0.00003 -0.00001 0.00004 -0.00002 0.00003 0.00002 0.00004 -0.00001 0.00000 0.00004 -0.00009 0.00009 0.00016 0.00010 -0.00008 -0.00013 -0.00016 0.00019 0.00019 0.00005 -0.00016 -0.00004 -0.00020 -0.00009 -0.00007 -0.00001 0.00009 0.00006 0.00004 0.00001 0.00003 -0.00005 0.00024 0.00002 0.00001 -0.00006 0.00002 -0.00023 -0.00008 0.00008 -0.00003 0.00003 0.00000 0.00000 0.00047 0.00058 -0.00143 -0.00137 -0.00162 0.00032 0.00005 0.00047 0.00021 -0.00005 0.00037 0.00027 0.00001 0.00043 0.00067 0.00067 0.00068 0.00090 0.00090 0.00090 0.00058 0.00058 0.00058 0.00092 0.00103 0.00074 0.00084 0.00103 0.00114 -0.00035 -0.00031 -0.00028 -0.00049 -0.00045 -0.00042 -0.00016 -0.00012 -0.00009 -0.00009 -0.00006 -0.00002 0.00009 -0.00007 -0.00001 -0.00021 0.00003 -0.00002 -0.00003 -0.00004 -0.00005 0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00005 -0.00003 -0.00005 -0.00007 0.00004 0.00000 -0.00002 0.00013 -0.00007 -0.00015 -0.00009 0.00016 -0.00002 0.00005 0.00005 -0.00004 -0.00003 -0.00005 0.00004 0.00006 0.00002 -0.00007 0.00014 -0.00007 0.00013 -0.00009 -0.00003 -0.00006 -0.00002 0.00006 -0.00019 0.00004 -0.00002 0.00009 -0.00005 0.00013 0.00010 -0.00002 -0.00084 -0.00090 -0.00088 -0.00103 -0.00081 -0.00089 -0.00098 -0.00076 -0.00084 -0.00091 -0.00069 -0.00078 0.00086 0.00086 0.00088 0.00084 0.00083 0.00086 0.00082 0.00082 0.00084 0.00118 0.00105 0.00126 0.00113 0.00116 0.00103 -0.00029 -0.00028 -0.00010 -0.00023 -0.00022 -0.00004 -0.00025 -0.00024 -0.00006 -0.00047 -0.00005 -0.00010 0.00017 -0.00016 0.00010 0.00004 0.00004 0.00002 -0.00001 -0.00005 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00005 0.00001 -0.00014 0.00002 0.00020 0.00010 -0.00010 0.00000 -0.00023 0.00004 0.00010 0.00021 -0.00018 0.00002 -0.00016 -0.00013 -0.00009 -0.00006 0.00012 0.00012 0.00005 -0.00006 0.00018 -0.00012 0.00038 -0.00007 -0.00002 -0.00012 0.00000 -0.00017 -0.00027 0.00012 -0.00005 0.00013 -0.00005 0.00013 0.00057 0.00055 -0.00228 -0.00227 -0.00250 -0.00072 -0.00075 -0.00042 -0.00077 -0.00080 -0.00047 -0.00065 -0.00068 -0.00035 0.00153 0.00152 0.00156 0.00174 0.00173 0.00176 0.00140 0.00139 0.00143 0.00211 0.00208 0.00200 0.00198 0.00219 0.00217 -0.00065 -0.00059 -0.00038 -0.00072 -0.00067 -0.00045 -0.00042 -0.00036 -0.00015 3.58026 2.63990 2.82972 2.36152 2.90584 2.91022 2.90250 2.10345 2.07924 2.07517 2.08331 2.08794 2.08311 2.89295 2.08174 2.08626 2.08985 2.08391 2.08590 2.03491 1.98673 1.94882 1.82642 1.94174 1.90626 1.84417 1.94687 1.83431 1.83272 1.94279 1.95323 1.94764 1.93190 1.92487 1.92936 1.89855 1.88140 1.89669 2.15652 1.92622 2.20023 1.93465 1.80689 1.89027 1.95845 1.94437 1.92355 1.91302 1.93383 1.93743 1.88705 1.88774 1.90349 -0.02932 3.13335 1.49962 -2.68030 -0.63841 1.09519 -0.94761 -3.14044 -1.12135 3.11903 0.92620 -3.10807 1.13232 -1.06052 3.10561 1.00372 -1.09420 -0.95734 -3.05923 1.12603 1.07171 -1.03018 -3.12811 -0.87298 2.29035 -3.11370 0.04963 1.10269 -2.01717 3.05900 -1.14302 0.97475 1.04831 3.12947 -1.03595 -1.11792 0.96324 3.08101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000020 0.005341 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.515997e-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 1 2 2 3 4 4 4 4 5 5 6 6 6 8 8 8 9 9 9 5 7 8 7 5 6 7 10 11 12 13 14 15 9 16 17 18 19 20 1.8948 1.397 1.4975 1.2496 1.5378 1.54 1.5359 1.1131 1.1003 1.0981 1.1025 1.1049 1.1023 1.5309 1.1016 1.104 1.1059 1.1028 1.1038 -DE/DX = -0.0001|-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|-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 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 7 5 5 5 6 6 7 1 1 1 4 4 11 4 4 4 13 13 14 2 2 3 2 2 2 9 9 16 8 8 8 18 18 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 6 7 10 7 10 10 4 11 12 11 12 12 13 14 15 14 15 15 3 4 4 9 16 17 16 17 17 18 19 20 19 20 20 116.6 113.8304 111.6479 104.6408 111.259 109.2206 105.676 111.5452 105.0926 104.995 111.324 111.9111 111.6002 110.6972 110.2924 110.5477 108.772 107.7894 108.6696 123.5626 110.3542 126.0709 110.826 103.5316 108.3058 112.2176 111.4041 110.2208 109.6234 110.7934 111.009 108.113 108.1623 109.0549 -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 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 8 8 7 7 7 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 6 6 10 10 2 2 2 16 16 16 17 17 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 7 7 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 4 9 16 17 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 15 2 3 2 3 2 3 18 19 20 18 19 20 18 19 -1.713 179.4962 86.0526 -153.4398 -36.4344 62.791 -54.2506 -179.9099 -64.2049 178.7535 53.0941 -178.0423 64.9161 -60.7432 177.8507 57.4218 -62.7822 -54.9513 -175.3801 64.4159 61.3239 -59.105 -179.309 -50.1387 131.1079 -178.5166 2.7301 63.0541 -115.6993 175.305 -65.4563 55.8707 60.1049 179.3435 -59.3295 -64.0285 55.2102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.51600000000002 AuxInfo=1/0/N:9,6,8,5,4,7,1,3,2/CRV:6.3,8.1/rA:20ClOO1CCCC3CCHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s2;s8;s4;s5;s5;s6;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.611745 0.000000 3.641876 2.263750 0.000000 2.721542 2.348853 2.476212 0.000000 1.788879 2.827210 3.502178 1.528380 0.000000 3.165699 3.688841 2.859128 1.524842 2.539208 0.000000 3.097626 1.378599 1.204316 1.525505 2.501150 2.495124 0.000000 4.624205 1.463033 2.726697 3.735539 4.188269 4.927623 2.438523 0.000000 5.857050 2.437893 3.137276 4.407196 5.229853 5.427049 3.112108 1.514262 0.000000 3.708344 2.560412 3.155339 1.125420 2.159025 2.173427 2.147157 3.956737 4.385492 0.000000 2.371705 3.837300 4.453407 2.190298 1.105871 2.795452 3.477074 5.239076 6.212008 2.533074 0.000000 2.369880 2.500940 3.864823 2.189935 1.109848 3.505828 2.751945 3.765226 4.911227 2.497762 1.803018 0.000000 4.157844 3.992338 2.830613 2.181541 3.498012 1.098140 2.751406 5.084464 5.279515 2.512361 3.801779 4.349688 0.000000 3.542916 4.516769 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2.756758 5.130866 5.495742 2.529784 3.819527 4.367478 0.000000 3.687493 4.583268 3.952976 2.184602 2.820845 1.104895 3.497235 5.924542 6.546392 2.510439 2.604218 3.831845 1.794494 0.000000 2.897677 4.097486 2.895813 2.185921 2.865174 1.102328 2.829727 5.189186 6.001026 3.098214 3.180484 3.865573 1.781332 1.793233 0.000000 4.934408 2.056186 3.766355 4.432569 4.537985 5.754236 3.281564 1.101597 2.198282 4.651594 5.571090 3.883548 6.022929 6.601487 5.918276 0.000000 4.621147 2.121257 2.462289 4.049797 4.538473 5.006072 2.579119 1.103993 2.189964 4.536447 5.631809 4.298615 5.109670 6.019372 4.976024 1.809147 0.000000 6.880999 3.446426 4.147778 5.587942 6.284121 6.644963 4.211067 2.168811 1.105902 5.597309 7.293017 5.845821 6.480351 7.592285 6.926057 2.538322 2.552964 0.000000 6.187914 2.801594 2.863388 4.364594 5.399557 5.214176 3.058708 2.181365 1.102784 4.320887 6.336135 5.220521 4.880016 6.156930 5.602079 3.110623 2.513354 1.788144 0.000000 6.412208 2.729307 4.012951 4.681409 5.370487 5.893936 3.638112 2.184857 1.103808 4.389913 6.249291 4.861364 5.781871 6.681766 6.420344 2.553443 3.107931 1.789531 1.797035 0.000000 2.1096085 0.7626813 0.6595108 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= 117 117 117 117 117 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 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= 3240 NPrTT= 15797 LenC2= 3075 LenP2D= 10551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.88D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -844.945096744022 -844.939252734151 0.005844009871 -845.080846419610 -0.141593685459 -844.679614640676 0.401231778935 -845.130745700994 -0.451131060318 -845.169990067182 -0.039244366189 -845.170826740173 -0.000836672991 -845.170854539279 -0.000027799106 -845.170858064697 -0.000003525417 -845.170870389584 -0.000012324887 -845.170870549795 -0.000000160211 -845.170870464752 0.000000085043 -845.170870589595 -0.000000124843 -845.170870601661 -0.000000012066 -845.170870601771 -0.000000000110 -845.170870601779 -0.000000000008 -845.170870601795 -0.000000000016 -845.170870602 17 8.425211016097e+02 -3.108175267706e+03 8.631539198380e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27397658. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.79483586e-01 -6.98785173e-01 -8.91701628e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009398376 0.006120534 0.036948478 0.006519781 -0.018274761 -0.006909092 -0.010908127 0.064681476 0.025220716 0.001531620 0.005306502 -0.012000018 -0.006086593 -0.022318061 -0.029594893 0.004552683 0.009973369 0.000882759 0.011957137 -0.051502044 -0.025760382 -0.002220607 -0.008181929 0.005618156 -0.005667211 0.008554074 -0.003979117 0.001415421 0.000801830 0.010010336 -0.002179713 0.002418833 0.000156759 0.003042613 0.005730023 -0.000611198 -0.002440422 0.001571354 -0.002757359 0.004825929 -0.002984661 -0.003633771 -0.000848975 -0.001158201 0.001547825 -0.005847996 0.003746482 0.003117271 -0.003049713 -0.000043521 0.000443542 -0.005236593 -0.001165648 0.003033507 0.000916456 0.001411214 0.001495518 0.000325935 -0.004686866 -0.003229035 0.064681476 0.014496472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.181637652125 -845.181666777087 -0.000029124962 -845.181666859817 -0.000000082730 -845.181667019824 -0.000000160007 -845.181667066731 -0.000000046907 -845.181667071982 -0.000000005251 -845.181667072442 -0.000000000460 -845.181667072455 -0.000000000014 -845.181667072459 -0.000000000004 -845.181667072 9 8.420107109536e+02 -3.080471426782e+03 8.496662282913e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27395674. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 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 -100.684840 -18.807914 -18.764672 -10.032094 -9.961102 -9.959582 -9.940281 -9.897347 -9.891180 -9.163510 -6.989195 -6.975766 -6.975430 -1.009741 -0.933460 -0.780778 -0.723300 -0.697228 -0.622610 -0.603713 -0.554695 -0.493714 -0.460998 -0.436870 -0.425553 -0.413213 -0.393867 -0.387961 -0.358860 -0.355825 -0.345848 -0.341375 -0.328105 -0.322667 -0.310723 -0.296520 -0.259561 -0.253418 -0.249630 -0.230588 -0.052299 -0.025609 0.047150 0.086384 0.099525 0.103284 0.110188 0.114894 0.138644 0.143167 0.155121 0.160600 0.166589 0.179742 0.186089 0.192473 0.196883 0.203499 0.217540 0.241458 0.256713 0.263995 0.275924 0.276787 0.288502 0.294615 0.300962 0.334887 0.355935 0.359580 0.382461 0.397500 0.413226 0.445072 0.458284 0.478138 0.496806 0.540729 0.589797 0.640083 0.679519 0.708196 0.723256 0.757250 0.789861 0.824383 0.832427 0.861488 0.872555 0.904497 0.930042 0.937804 0.997060 1.012274 1.049360 1.079378 1.084827 1.091428 1.110166 1.120327 1.141972 1.195065 1.258337 1.287318 1.355182 1.664140 1.716999 5.911797 5.917546 5.935145 8.665468 22.375603 22.482439 22.528933 22.599271 22.609605 22.646979 41.503433 41.542176 217.538046 137.017146 29.115849 29.116892 15.957360 15.958046 15.959738 15.957347 15.956890 15.956900 21.398306 20.479835 20.497246 20.497741 2.486412 2.816350 1.989423 2.148551 1.612776 1.579994 1.752661 1.531546 1.679240 1.253672 1.135889 1.755245 1.118285 1.578311 1.570019 1.699186 1.368340 1.263405 1.373221 1.322840 1.314838 1.461477 1.923997 2.336027 2.329816 2.318379 2.416159 2.284720 2.425526 2.140938 1.317152 1.084957 1.240208 1.153425 1.257998 1.832355 1.240119 0.876732 1.067365 1.013950 1.140020 1.334816 1.355342 1.447465 1.511472 1.411643 1.849691 1.258224 1.474898 1.478926 1.543565 1.529994 1.533892 1.471915 1.619213 1.875781 1.400785 2.619930 2.363344 2.094932 2.005307 1.799124 2.091357 2.701532 2.400331 2.794963 2.880991 2.567772 3.206459 2.827100 3.004552 2.672931 2.778533 2.998382 2.900201 2.860300 2.840506 2.868171 3.092001 3.116512 2.985163 2.798750 2.590615 2.585152 2.592818 2.716193 2.700337 2.720182 2.633580 3.120487 2.783335 2.930233 5.055194 5.332808 16.521017 16.549275 16.538696 34.759677 57.406728 57.406305 57.401121 57.398700 57.380594 57.378377 105.849676 105.841404 561.712112 8.420107109536D+02 PT628S 2018-01-29T02:44:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O C C C C C C H H H H H H H H H H H -0.015459 -0.268236 -0.189088 -0.186419 -0.633859 -0.681470 0.261584 -0.261620 -0.683371 0.244926 0.268855 0.295455 0.232528 0.214379 0.246417 0.218666 0.229434 0.222797 0.258272 0.226208 0.00000 -9.95958 -9.94028 -9.89735 -9.89118 -9.16351 -6.98920 -6.97577 -6.97543 -1.00974 -0.93346 -0.78078 -0.72330 -0.69723 -0.62261 -0.60371 -0.55470 -0.49371 -0.46100 -0.43687 -0.42555 -0.41321 -0.39387 -0.38796 -0.35886 -0.35583 -0.34585 -0.34137 -0.32810 -0.32267 -0.31072 -0.29652 -0.25956 -0.25342 -0.24963 -0.23059 -0.05230 -0.02561 0.04715 0.08638 0.09953 0.10328 0.11019 0.11489 0.13864 0.14317 0.15512 0.16060 0.16659 0.17974 0.18609 0.19247 0.19688 0.20350 0.21754 0.24146 0.25671 0.26399 0.27592 0.27679 0.28850 0.29462 0.30096 0.33489 0.35594 0.35958 0.38246 0.39750 0.41323 0.44507 0.45828 0.47814 0.49681 0.54073 0.58980 0.64008 0.67952 0.70820 0.72326 0.75725 0.78986 0.82438 0.83243 0.86149 0.87255 0.90450 0.93004 0.93780 0.99706 1.01227 1.04936 1.07938 1.08483 1.09143 1.11017 1.12033 1.14197 1.19507 1.25834 1.28732 1.35518 1.66414 1.71700 5.91180 5.91755 5.93514 8.66547 22.37560 22.48244 22.52893 22.59927 22.60961 22.64698 41.50343 41.54218 217.53805 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 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 -100.68484 -18.80791 -18.76467 -10.03209 -9.96110 -9.95958 -9.94028 -9.89735 -9.89118 -9.16351 -6.98920 -6.97577 -6.97543 -1.00974 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-0.11975 -0.14066 0.44636 0.31047 -0.11826 0.29854 0.22111 0.08559 -0.03737 -0.06411 0.21387 0.14077 0.21479 -0.05913 -0.21250 -0.44524 -0.00137 0.40259 0.01424 0.02409 0.06998 -0.06380 -0.06350 -0.05284 -0.12407 -0.00977 -0.09543 -0.03977 -0.13463 0.27571 0.82375 -1.12061 -0.25651 0.03487 0.18835 0.87159 -1.16097 -0.58740 -0.15173 -1.33837 0.87144 0.44036 0.48635 0.71372 0.24683 0.13760 -0.24006 0.12285 -0.11166 0.18939 0.00229 -0.00390 0.00761 0.01447 0.00520 -0.11987 0.01941 0.01350 -0.12710 0.00569 -0.00406 -0.01031 0.00280 1 Cl 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 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 H 1S 2S 11 H 1S 2S 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 1 Cl 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 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 H 1S|2S|11 H 1S|2S|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 0.74383 1.22404 0.97393 1.01242 1.08087 0.92983 1.80188 1.80225 1.78329 0.22794 0.22781 0.22928 0.90611 0.91163 0.67098 0.96898 0.97873 0.59933 1.13240 0.85929 0.94954 0.90143 1.02836 1.16484 1.22184 0.22640 0.35072 0.44402 1.13254 0.85915 0.97747 0.85344 1.26194 1.08020 1.03390 0.41310 0.25484 0.36055 1.17431 0.81407 0.72789 0.56897 0.85178 0.87941 0.89941 0.06653 0.02679 0.15779 1.17448 0.81409 0.73391 0.78147 0.95858 0.92085 0.69857 0.24957 0.16714 0.08570 1.17423 0.81437 0.72401 0.69578 0.89065 0.88072 0.94207 0.17205 0.13965 0.23114 1.17468 0.81396 0.80698 0.25035 0.86357 0.81129 0.74698 0.05117 0.05539 0.15072 1.17445 0.81420 0.75147 0.60486 0.69902 0.97716 0.89544 0.04014 0.18096 0.12226 1.17423 0.81441 0.72787 0.67368 0.89331 0.93066 0.89455 0.16535 0.22122 0.16752 0.50591 0.25299 0.51102 0.22416 0.50849 0.19760 0.50876 0.25641 0.51038 0.28321 0.50602 0.24848 0.51605 0.25981 0.51021 0.25209 0.50687 0.27392 0.50832 0.24152 0.50875 0.26613 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O C C C C C C H H H H H H H H H H H -0.073116 -0.278837 -0.227127 -0.166940 -0.584361 -0.664668 0.274901 -0.259968 -0.662801 0.241104 0.264820 0.293912 0.234832 0.206413 0.245506 0.224145 0.237696 0.219206 0.250166 0.225117 0.00000 -4.96587109e-01 -6.54755988e-01 -9.96634797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2622 -1.6642 -2.5332 3.2833 -55.2099 -65.3818 -62.1582 2.0517 -6.5468 0.4840 5.7067 -4.4652 -1.2416 2.0517 -6.5468 0.4840 -67.4086 13.1558 -34.4294 -11.7839 5.8395 -18.4976 -19.2536 10.4890 -15.5969 7.3301 -1538.9848 -412.1250 -378.3962 54.6606 -134.6428 51.4019 75.2944 -94.3391 84.2774 -332.4348 -334.3360 -134.8247 37.9608 -37.6111 22.7131 0 -845.1816671 4.442E-9 3.604E-5 4.2428093,-3.319737,-0.9230723,1.5253837,-4.8673819,0.3598503 C01 [X(C6H11Cl1O2)] -0.4965871 -0.654756 -0.9966348 @ -0.000016849 0.000005164 -0.000081363 -0.000005215 -0.000016631 0.000070064 -0.000040139 0.000099522 0.000042400 0.000003117 0.000011488 0.000041551 0.000003712 0.000025003 0.000093146 0.000017890 0.000039842 -0.000000198 0.000047174 -0.000120419 -0.000111344 0.000021676 0.000032567 -0.000041266 -0.000002635 0.000046614 -0.000038062 -0.000009417 -0.000018068 -0.000011093 0.000000939 0.000002271 0.000001082 0.000001539 0.000000699 0.000003901 -0.000004979 -0.000022082 0.000000310 -0.000015756 -0.000005173 -0.000001154 -0.000003228 -0.000010466 -0.000003230 -0.000002657 -0.000006694 0.000002163 0.000003397 -0.000002205 0.000001561 0.000007878 -0.000026103 0.000012213 -0.000004915 -0.000023621 0.000006025 -0.000001531 -0.000011708 0.000013292 139.51600000000002 AuxInfo=1/0/N:9,6,8,5,4,7,1,3,2/CRV:6.3,8.1/rA:20ClOO1CCCC3CCHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s2;s8;s4;s5;s5;s6;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000246989 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.51600000000002 0 1 AuxInfo=1/0/N:9,6,8,5,4,7,1,3,2/CRV:6.3,8.1/rA:20ClOO1CCCC3CCHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s2;s8;s4;s5;s5;s6;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17829.inp" -scrdir="/scratch/" chk=000246989-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 000246989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000199 0.000053 0.031849 0.013242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.071341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 543.6128377498 120 272 120 40 40 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 0 139.51600000000002 AuxInfo=1/0/N:9,6,8,5,4,7,1,3,2/CRV:6.3,8.1/rA:20ClOO1CCCC3CCHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s2;s8;s4;s5;s5;s6;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.684855 0.000000 3.936846 2.333068 0.000000 2.845237 2.408997 2.486064 0.000000 1.894844 2.839406 3.608466 1.537789 0.000000 3.313003 3.767071 2.862346 1.539965 2.578737 0.000000 3.285703 1.396998 1.249576 1.535914 2.542922 2.538845 0.000000 4.736565 1.497474 2.774576 3.806786 4.256183 5.000813 2.463215 0.000000 6.063962 2.493207 3.335877 4.542146 5.300446 5.635517 3.236650 1.530875 0.000000 3.792760 2.643145 3.118435 1.113081 2.114007 2.176931 2.126461 4.053908 4.498449 0.000000 2.426260 3.862250 4.526117 2.192248 1.100273 2.811022 3.505240 5.314213 6.277525 2.489861 0.000000 2.423443 2.486733 3.954253 2.197960 1.098134 3.535024 2.765913 3.829454 4.909207 2.468478 1.818262 0.000000 4.303964 4.064014 2.737787 2.187921 3.528315 1.102467 2.756758 5.130867 5.495742 2.529785 3.819528 4.367478 0.000000 3.687493 4.583269 3.952976 2.184602 2.820845 1.104895 3.497235 5.924542 6.546392 2.510439 2.604218 3.831845 1.794494 0.000000 2.897678 4.097486 2.895814 2.185921 2.865175 1.102328 2.829728 5.189186 6.001026 3.098214 3.180484 3.865574 1.781332 1.793232 0.000000 4.934409 2.056186 3.766355 4.432570 4.537985 5.754237 3.281565 1.101597 2.198282 4.651594 5.571090 3.883548 6.022930 6.601487 5.918277 0.000000 4.621147 2.121257 2.462289 4.049797 4.538473 5.006072 2.579119 1.103993 2.189964 4.536447 5.631810 4.298616 5.109671 6.019372 4.976024 1.809148 0.000000 6.880999 3.446426 4.147778 5.587942 6.284121 6.644964 4.211067 2.168812 1.105902 5.597309 7.293018 5.845821 6.480351 7.592286 6.926057 2.538323 2.552964 0.000000 6.187914 2.801594 2.863388 4.364593 5.399556 5.214176 3.058708 2.181365 1.102784 4.320886 6.336135 5.220521 4.880016 6.156930 5.602079 3.110623 2.513354 1.788144 0.000000 6.412207 2.729307 4.012951 4.681408 5.370487 5.893936 3.638111 2.184858 1.103808 4.389912 6.249291 4.861363 5.781871 6.681766 6.420344 2.553443 3.107931 1.789532 1.797035 0.000000 C6H11ClO2 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 0 139.51600000000002 AuxInfo=1/0/N:9,6,8,5,4,7,1,3,2/CRV:6.3,8.1/rA:20ClOO1CCCC3CCHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s2;s8;s4;s5;s5;s6;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.1096088 0.7626814 0.6595108 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= 3240 NPrTT= 15797 LenC2= 3075 LenP2D= 10551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.88D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -844.956748097943 -844.905870080325 0.050878017618 -845.065895011661 -0.160024931336 -845.045510125065 0.020384886596 -845.158848349253 -0.113338224187 -845.181291048063 -0.022442698810 -845.181552379513 -0.000261331450 -845.181603892644 -0.000051513131 -845.181610518801 -0.000006626158 -845.181672820972 -0.000062302170 -845.181672838691 -0.000000017720 -845.181672830025 0.000000008666 -845.181672953623 -0.000000123598 -845.181672971387 -0.000000017764 -845.181672972090 -0.000000000703 -845.181672972113 -0.000000000023 -845.181672972119 -0.000000000006 -845.181672972 17 8.420107636408e+02 -3.080471738137e+03 8.496664637745e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27395874. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27389433. 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= 7260 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= 5.08D-15 1.59D-09 XBig12= 8.94D+01 3.70D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.08D-15 1.59D-09 XBig12= 2.30D+01 1.68D+00. 60 vectors produced by pass 2 Test12= 5.08D-15 1.59D-09 XBig12= 1.19D-01 3.49D-02. 60 vectors produced by pass 3 Test12= 5.08D-15 1.59D-09 XBig12= 4.49D-05 7.05D-04. 30 vectors produced by pass 4 Test12= 5.08D-15 1.59D-09 XBig12= 2.81D-09 5.09D-06. 3 vectors produced by pass 5 Test12= 5.08D-15 1.59D-09 XBig12= 2.88D-13 5.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 273 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.121 -3.373 75.002 1.727 0.986 72.752 117.080 -0.874 121.223 4.660 -5.435 141.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT475.800S 2018-01-29T02:46:28.000+01:00 -100.68483 -18.80791 -18.76466 -10.03209 -9.96110 -9.95958 -9.94028 -9.89735 -9.89118 -9.16350 -6.98919 -6.97576 -6.97542 -1.00974 -0.93346 -0.78078 -0.72330 -0.69723 -0.62261 -0.60371 -0.55469 -0.49371 -0.46099 -0.43687 -0.42555 -0.41321 -0.39387 -0.38796 -0.35886 -0.35582 -0.34585 -0.34137 -0.32811 -0.32267 -0.31072 -0.29652 -0.25956 -0.25342 -0.24962 -0.23058 -0.05228 -0.02561 0.04715 0.08638 0.09953 0.10328 0.11019 0.11489 0.13865 0.14317 0.15513 0.16060 0.16659 0.17974 0.18608 0.19247 0.19689 0.20350 0.21753 0.24146 0.25671 0.26401 0.27594 0.27678 0.28851 0.29461 0.30095 0.33489 0.35593 0.35958 0.38246 0.39749 0.41320 0.44506 0.45835 0.47814 0.49679 0.54073 0.58982 0.64010 0.67954 0.70821 0.72328 0.75725 0.78989 0.82439 0.83242 0.86149 0.87255 0.90451 0.93002 0.93782 0.99707 1.01229 1.04936 1.07937 1.08482 1.09143 1.11016 1.12033 1.14198 1.19506 1.25834 1.28732 1.35517 1.66411 1.71702 5.91183 5.91754 5.93514 8.66547 22.37561 22.48244 22.52893 22.59927 22.60960 22.64698 41.50344 41.54218 217.53805 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 Cl O O C C C C C C H H H H H H H H H H H -0.073095 -0.278876 -0.227163 -0.167108 -0.584412 -0.664691 0.275093 -0.259919 -0.662830 0.241127 0.264833 0.293937 0.234841 0.206428 0.245501 0.224140 0.237683 0.219213 0.250174 0.225125 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O O C C C C C C -0.073095 -0.278876 -0.227163 0.074019 -0.025642 0.022080 0.275093 0.201903 0.031682 0.00000 5.83485207e-01 4.49089124e-02 1.15144465e+00 8.81213488e+01 -3.37278927e+00 7.50022081e+01 1.72715876e+00 9.85542470e-01 7.27523836e+01 -17.5773 -0.0024 -0.0018 0.0009 3.6643 13.3924 38.1863 51.7617 77.4477 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 38.0158 51.6727 77.4310 105.8132 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0.9417 1.3258 1.0156 1.1243 1.5255 1.8319 1.2964 1.3178 1.1373 1.4447 1.0754 1.4730 1.5945 1.4095 1.4038 1.3871 1.3298 1.3677 1.3187 1.3271 1.3573 1.3664 15.7055 5.5613 5.4674 5.5050 5.7364 5.8587 6.1650 6.2212 6.2225 6.2884 6.3454 6.5181 0.6974 1.8770 0.6603 2.1155 1.7129 1.7558 0.7766 0.2999 0.2917 18.6595 5.2568 8.3587 7.4552 6.0710 12.8183 8.4885 18.5737 2.9341 13.0566 6.0625 14.8598 13.3385 32.5885 78.8242 31.9330 243.4942 32.7755 11.8956 4.5473 2.6018 3.0278 16.8870 24.5121 1.1033 24.8398 26.2450 12.9326 10.2288 14.3475 14.2002 11.0139 14.4936 156.9985 9.5390 19.0848 22.8051 25.8089 23.0503 33.5041 1.3496 23.7930 14.0964 31.4129 7.1206 17 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.11 -0.09 0.08 -0.10 -0.03 -0.13 0.09 0.25 0.09 -0.03 0.07 -0.04 0.03 0.06 0.03 -0.09 -0.01 -0.10 -0.01 0.11 -0.02 -0.10 -0.02 -0.13 -0.05 -0.21 0.11 -0.05 0.16 -0.07 0.00 0.05 0.00 0.06 0.12 0.10 -0.12 0.00 -0.19 -0.08 0.01 -0.10 -0.10 -0.09 -0.07 -0.22 -0.10 -0.32 -0.03 0.20 -0.14 -0.05 -0.21 0.10 0.08 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