Gaussian 09 GINC-KIMIK2068 CBGUSER 000270608 EM64L-G09RevD.01 16-Mar-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 187.55879999999996 0 1 AuxInfo=1/0/N:11,13,10,12,5,6,8,4,9,7,1,2,3/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:24ClOOCCCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s3;s7;s1s7;s8;s8;s9;s10s12;s4;s5;s5;s6;s6;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13746.inp" -scrdir="/scratch/" chk=000270608.chk nprocshared=4 mem=3GB #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 000270608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 9 4 5 6 7 5 6 14 15 16 17 18 8 9 10 11 12 13 19 20 21 22 13 23 24 1.7178 1.4675 1.4617 1.4572 1.3819 1.5035 1.5144 1.0945 1.0904 1.0864 1.1007 1.1119 1.4174 1.4006 1.3996 1.4899 1.398 1.4001 1.0902 1.1032 1.098 1.1 1.3953 1.09 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 2 2 5 5 6 2 2 4 4 15 3 3 3 4 4 17 3 3 8 7 7 10 1 1 7 8 8 13 8 8 8 20 20 21 9 9 13 10 10 12 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 6 14 6 14 14 15 16 15 16 16 4 17 18 17 18 18 8 9 9 10 11 11 7 12 12 13 19 19 20 21 22 21 22 22 13 23 23 12 24 24 117.9711 114.4229 112.6816 120.0538 120.3419 116.1427 114.3844 114.6284 119.6257 120.7307 115.2719 109.4026 111.494 101.7035 113.058 110.5636 110.0466 115.4059 124.2254 120.1881 118.3231 120.5897 121.0836 120.2503 118.9167 120.8254 121.0566 119.3778 119.5651 111.7453 111.9407 111.1414 107.4802 106.6335 107.633 119.1214 120.0983 120.7784 120.4764 119.7411 119.782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 7 7 7 6 6 6 6 14 14 2 2 2 5 5 5 14 14 14 3 3 9 9 3 3 8 8 7 7 11 11 7 7 7 10 10 10 1 1 7 7 8 8 19 19 9 9 23 23 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 6 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 17 18 8 9 15 16 15 16 3 17 18 3 17 18 3 17 18 10 11 10 11 1 12 1 12 13 19 13 19 20 21 22 20 21 22 13 23 13 23 12 24 12 24 10 24 10 24 -111.6973 14.104 131.3494 -131.6088 53.2832 0.333 155.7569 -157.8717 -2.4478 -95.926 139.1759 15.2865 -29.0122 -153.9104 82.2003 130.0747 5.1766 -118.7128 -175.7404 3.5761 -0.4194 178.8972 -3.093 175.8974 -177.9803 1.0101 -0.4323 179.8322 -179.7453 0.5192 8.6749 129.293 -110.3152 -172.0276 -51.4095 68.9823 178.2718 -1.2395 -0.7319 179.7569 0.7125 -179.5385 -179.5526 0.1965 -0.1248 -179.8737 179.383 -0.3659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27333 LenC2= 5096 LenP2D= 17226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.58D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00647 0.00979 0.01347 0.01694 0.02037 0.02094 0.02112 0.02122 0.02130 0.02204 0.02263 0.02450 0.02679 0.03353 0.04365 0.05684 0.06173 0.07272 0.07369 0.11574 0.12994 0.14013 0.14870 0.15424 0.15813 0.15966 0.15993 0.16003 0.16023 0.16082 0.16428 0.18473 0.21038 0.22130 0.23411 0.24329 0.24850 0.25731 0.27327 0.28584 0.29270 0.31429 0.32528 0.32751 0.33482 0.33820 0.33910 0.33994 0.34273 0.34350 0.34747 0.34799 0.34857 0.34907 0.35392 0.35597 0.38378 0.40857 0.42255 0.42985 0.45043 0.46285 0.47706 0.49949 0.52491 RFO step: Lambda=-1.67906463D-07. 1 2 3 0.00256881 0.00000373 0.00000000 0.00000225 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.45671 2.85180 2.86811 2.79699 2.66189 2.82570 2.86366 2.07915 2.06875 2.07181 2.09160 2.09220 2.69482 2.67573 2.67671 2.86292 2.65881 2.67004 2.07073 2.08878 2.08489 2.09127 2.66869 2.06680 2.06890 2.05436 2.05144 1.97542 2.13881 2.06725 1.98178 1.98938 2.00120 2.05926 2.08835 2.04525 1.91139 1.89856 1.91997 1.91121 1.92509 1.89734 2.05333 2.14337 2.08465 2.06514 2.09204 2.12600 2.08951 2.06414 2.12922 2.12131 2.07165 2.09020 1.94216 1.93352 1.93400 1.90590 1.86116 1.88477 2.06923 2.09606 2.11783 2.09669 2.10037 2.08612 2.38982 -1.80513 0.27131 -2.06298 1.14407 -0.04669 2.63900 -2.70334 -0.01766 -0.98506 -3.06550 1.13037 0.25757 -1.82287 2.37300 2.93563 0.85519 -1.23212 -3.08926 0.04771 -0.01084 3.12613 -0.02125 3.09283 -3.09626 0.01782 -0.00258 -3.13667 -3.13946 0.00964 0.83134 2.95518 -1.23635 -2.31504 -0.19120 1.90046 3.10374 -0.02621 -0.01073 -3.14067 0.00968 -3.13674 -3.13950 -0.00273 -0.00304 -3.13984 3.12676 -0.01005 0.00003 -0.00003 0.00001 -0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00006 0.00005 0.00005 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00005 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00004 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00005 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00019 -0.00003 0.00002 -0.00001 0.00011 -0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00014 -0.00001 0.00001 0.00009 -0.00006 -0.00006 -0.00001 -0.00007 0.00001 -0.00011 -0.00001 0.00001 -0.00002 -0.00045 0.00011 0.00001 0.00000 0.00001 -0.00007 0.00004 0.00004 -0.00005 0.00005 -0.00003 0.00003 0.00001 -0.00006 -0.00022 0.00022 0.00001 -0.00002 -0.00006 0.00009 0.00002 -0.00004 0.00002 0.00009 0.00003 -0.00012 -0.00006 -0.00001 0.00007 -0.00007 -0.00011 0.00015 -0.00008 0.00003 0.00009 0.00006 -0.00004 -0.00002 0.00001 0.00004 -0.00005 0.00151 0.00127 0.00125 0.00173 0.00143 -0.00007 -0.00017 0.00010 -0.00001 0.00075 0.00086 0.00084 0.00083 0.00094 0.00093 0.00069 0.00080 0.00078 -0.00018 -0.00025 0.00010 0.00003 0.00015 0.00018 -0.00015 -0.00012 -0.00003 -0.00020 0.00004 -0.00013 0.00056 0.00033 0.00048 0.00049 0.00026 0.00040 0.00010 0.00004 0.00007 0.00001 -0.00001 -0.00014 0.00016 0.00003 0.00000 0.00012 0.00006 0.00019 0.00030 -0.00006 0.00015 -0.00017 -0.00003 0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00003 0.00003 0.00016 -0.00020 -0.00010 -0.00014 0.00012 0.00014 0.00000 0.00007 -0.00004 0.00010 -0.00002 -0.00003 0.00002 -0.00026 -0.00032 0.00001 0.00015 -0.00004 0.00004 -0.00009 -0.00007 0.00008 -0.00012 0.00012 -0.00004 0.00007 0.00020 0.00036 -0.00047 -0.00011 -0.00013 0.00017 -0.00003 -0.00003 -0.00017 0.00021 -0.00010 -0.00004 0.00014 0.00002 0.00008 -0.00010 -0.00005 0.00024 -0.00022 0.00009 -0.00015 0.00009 -0.00014 0.00009 0.00005 0.00003 -0.00008 0.00004 0.00109 0.00155 0.00157 -0.00003 -0.00021 0.00026 0.00049 -0.00010 0.00013 -0.00067 -0.00095 -0.00074 -0.00068 -0.00096 -0.00076 -0.00036 -0.00064 -0.00044 -0.00051 -0.00046 -0.00032 -0.00027 0.00067 0.00059 0.00048 0.00041 0.00010 0.00019 0.00005 0.00014 0.00202 0.00226 0.00238 0.00207 0.00231 0.00243 -0.00032 -0.00018 -0.00025 -0.00011 0.00006 0.00028 -0.00003 0.00020 0.00002 -0.00021 -0.00013 -0.00035 0.00012 -0.00010 0.00017 -0.00017 0.00007 -0.00002 -0.00008 0.00000 -0.00003 -0.00002 0.00003 0.00006 0.00002 -0.00021 -0.00009 -0.00005 0.00006 0.00009 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00071 -0.00021 0.00002 0.00016 -0.00003 -0.00004 -0.00005 -0.00002 0.00002 -0.00007 0.00009 -0.00001 0.00008 0.00015 0.00015 -0.00025 -0.00011 -0.00015 0.00012 0.00006 -0.00002 -0.00021 0.00023 -0.00001 -0.00001 0.00003 -0.00004 0.00007 -0.00003 -0.00012 0.00013 -0.00008 0.00000 -0.00012 0.00018 -0.00007 0.00004 0.00003 0.00004 -0.00003 -0.00001 0.00259 0.00281 0.00282 0.00170 0.00122 0.00019 0.00031 -0.00001 0.00012 0.00009 -0.00009 0.00010 0.00015 -0.00003 0.00017 0.00033 0.00015 0.00035 -0.00069 -0.00071 -0.00023 -0.00025 0.00081 0.00077 0.00033 0.00029 0.00007 -0.00002 0.00009 0.00001 0.00258 0.00259 0.00286 0.00256 0.00257 0.00284 -0.00022 -0.00015 -0.00018 -0.00010 0.00004 0.00014 0.00012 0.00023 0.00001 -0.00009 -0.00006 -0.00016 3.45683 2.85171 2.86828 2.79681 2.66196 2.82568 2.86358 2.07915 2.06872 2.07180 2.09163 2.09225 2.69483 2.67552 2.67661 2.86287 2.65887 2.67012 2.07072 2.08879 2.08486 2.09125 2.66866 2.06677 2.06889 2.05365 2.05123 1.97544 2.13897 2.06721 1.98174 1.98933 2.00117 2.05928 2.08828 2.04534 1.91137 1.89864 1.92012 1.91136 1.92484 1.89723 2.05318 2.14349 2.08471 2.06512 2.09183 2.12623 2.08949 2.06413 2.12924 2.12127 2.07172 2.09017 1.94204 1.93365 1.93393 1.90590 1.86103 1.88495 2.06916 2.09610 2.11786 2.09673 2.10034 2.08611 2.39242 -1.80232 0.27412 -2.06128 1.14529 -0.04650 2.63931 -2.70335 -0.01754 -0.98497 -3.06560 1.13047 0.25772 -1.82290 2.37317 2.93597 0.85535 -1.23178 -3.08995 0.04700 -0.01107 3.12588 -0.02044 3.09360 -3.09593 0.01811 -0.00252 -3.13669 -3.13937 0.00964 0.83392 2.95778 -1.23349 -2.31249 -0.18863 1.90329 3.10351 -0.02635 -0.01091 -3.14078 0.00972 -3.13660 -3.13937 -0.00250 -0.00302 -3.13993 3.12669 -0.01022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000022 0.009761 0.002569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.099347e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 9 4 5 6 7 5 6 14 15 16 17 18 8 9 10 11 12 13 19 20 21 22 13 23 24 1.8292 1.5091 1.5177 1.4801 1.4086 1.4953 1.5154 1.1002 1.0947 1.0964 1.1068 1.1071 1.426 1.4159 1.4165 1.515 1.407 1.4129 1.0958 1.1053 1.1033 1.1066 1.4122 1.0937 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 2 2 5 5 6 2 2 4 4 15 3 3 3 4 4 17 3 3 8 7 7 10 1 1 7 8 8 13 8 8 8 20 20 21 9 9 13 10 10 12 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 6 14 6 14 14 15 16 15 16 16 4 17 18 17 18 18 8 9 9 10 11 11 7 12 12 13 19 19 20 21 22 21 22 22 13 23 23 12 24 24 117.7062 117.5389 113.1832 122.5451 118.4445 113.5476 113.9828 114.6601 117.9869 119.6534 117.1841 109.5143 108.7794 110.0063 109.5045 110.2996 108.7096 117.6472 122.8061 119.4417 118.3237 119.865 121.8108 119.7199 118.2667 121.9952 121.542 118.697 119.7597 111.2775 110.7827 110.8101 109.2001 106.6364 107.9891 118.5584 120.0954 121.3428 120.1313 120.3424 119.5257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 7 7 7 6 6 6 6 14 14 2 2 2 5 5 5 14 14 14 3 3 9 9 3 3 8 8 7 7 11 11 7 7 7 10 10 10 1 1 7 7 8 8 19 19 9 9 23 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 6 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 17 18 8 9 15 16 15 16 3 17 18 3 17 18 3 17 18 10 11 10 11 1 12 1 12 13 19 13 19 20 21 22 20 21 22 13 23 13 23 12 24 12 24 10 24 10 136.9268 -103.4264 15.5447 -118.2 65.5505 -2.6751 151.2034 -154.8902 -1.0118 -56.4398 -175.6404 64.7652 14.7578 -104.4428 135.9629 168.1995 48.9989 -70.5955 -177.0015 2.7336 -0.6211 179.114 -1.2176 177.2061 -177.4026 1.0212 -0.1481 -179.7181 -179.8778 0.5522 47.6323 169.3196 -70.8374 -132.6422 -10.9548 108.8882 177.831 -1.5016 -0.6148 -179.9473 0.5546 -179.7218 -179.8799 -0.1563 -0.1739 -179.8997 179.1499 -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|-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 0 0 0 0 187.55879999999996 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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 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22405 0.97446 1.00936 1.08756 0.92408 1.79686 1.79023 1.80216 0.22691 0.22785 0.22746 0.85755 0.76983 0.91495 0.78985 0.67352 0.95596 1.13264 0.85901 0.97202 0.94994 1.02321 1.31565 1.00808 0.30637 0.46541 0.25904 1.13225 0.85943 0.93673 0.90683 0.99952 1.26284 1.19707 0.17947 0.40733 0.39577 1.17440 0.81406 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-90.6973 -77.6696 -81.2874 2.5782 -0.7630 -0.7080 -7.4792 5.5485 1.9307 2.5782 -0.7630 -0.7080 -144.5957 -25.5893 7.9015 -16.2725 -3.4972 -8.2450 6.2587 -4.7289 3.3496 -0.7053 -2668.9379 -1132.0775 -218.6582 -212.8406 -3.1196 -171.6822 55.8745 15.6116 57.4271 -540.1606 -414.9881 -228.1789 2.8848 7.1888 -61.4676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:11,13,10,12,5,6,8,4,9,7,1,2,3/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:24ClOOCCCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s3;s7;s1s7;s8;s8;s9;s10s12;s4;s5;s5;s6;s6;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.735122 0.000000 3.112520 3.000602 0.000000 4.745510 1.509108 2.446539 0.000000 5.651023 1.517737 2.837947 1.495297 0.000000 3.252734 2.586209 1.480101 1.515385 2.640132 0.000000 2.814066 3.915741 1.408613 3.629583 4.093848 2.472565 0.000000 4.141312 4.122662 2.425278 4.343363 4.515409 3.533628 1.426035 0.000000 1.829213 5.117336 2.479978 4.586203 5.283902 3.169319 1.415933 2.454270 0.000000 4.622621 5.428021 3.713614 5.674363 5.924176 4.745007 2.440617 1.416451 2.794125 0.000000 5.354182 3.475952 2.835495 4.142972 3.887917 3.868270 2.545658 1.514990 3.841872 2.561995 0.000000 2.786267 6.222272 3.768427 5.869003 6.534347 4.493270 2.468925 2.862867 1.406983 2.448254 4.377793 0.000000 4.101329 6.344145 4.239878 6.322257 6.796881 5.137760 2.832632 2.469124 2.423569 1.412922 3.864599 1.412211 0.000000 5.247522 2.189799 3.423106 1.100238 2.239121 2.199797 4.563172 5.352303 5.355125 6.634454 5.196033 6.641179 7.192498 0.000000 5.421373 2.202878 2.454676 2.229509 1.094738 2.841758 3.650714 3.975313 4.903042 5.382291 3.310437 6.107376 6.298674 3.159203 0.000000 6.595784 2.212254 3.896741 2.249463 1.096357 3.579388 5.182999 5.582887 6.350851 6.990184 4.841654 7.620670 7.889448 2.561872 1.870053 0.000000 2.863660 3.511882 2.114362 2.154406 3.250524 1.106825 3.076851 4.342268 3.402187 5.473340 4.825962 4.775165 5.656894 2.475537 3.443940 4.027445 0.000000 3.246100 2.903379 2.130194 2.164780 3.443833 1.107143 2.541033 3.496347 3.018480 4.511580 4.011450 4.166274 4.790657 2.621209 3.729508 4.375062 1.799161 0.000000 5.718302 5.918506 4.588929 6.391849 6.495471 5.628413 3.431194 2.167409 3.889907 1.095783 2.760563 3.438978 2.175795 7.369678 5.931339 7.516135 6.437325 5.388474 0.000000 5.457838 2.436751 2.676989 3.311767 3.093579 3.337151 2.787551 2.175390 4.150812 3.358514 1.105336 4.887337 4.558402 4.309826 2.777362 4.021676 4.388172 3.466161 3.636026 0.000000 6.259305 4.212359 3.917268 5.084453 4.786378 4.880773 3.456401 2.167615 4.617468 2.667172 1.103276 4.885924 4.075017 6.096128 4.255709 5.664434 5.872579 4.893514 2.411012 1.800302 0.000000 5.602838 3.762038 2.942417 4.326498 3.752118 4.153286 2.935107 2.170516 4.239988 3.220720 1.106650 4.876494 4.454871 5.417166 2.928026 4.618094 4.992756 4.558970 3.415068 1.773937 1.787745 0.000000 2.899125 7.160406 4.649581 6.679278 7.444665 5.230693 3.454061 3.956435 2.172334 3.447698 5.471278 1.093701 2.190280 7.362689 7.051022 8.516459 5.338808 4.856102 4.353465 5.959696 5.963331 5.946365 0.000000 4.957780 7.358961 5.334559 7.390244 7.865255 6.207405 3.927438 3.458156 3.417090 2.181245 4.742004 2.171829 1.094812 8.244058 7.358531 8.955578 6.709229 5.797940 2.509900 5.485031 4.762724 5.336278 2.520733 0.000000 0.9860789 0.5267687 0.3623489 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27333 LenC2= 5071 LenP2D= 17125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.19D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.074225629914 -997.110532737234 -0.036307107320 -997.261763165294 -0.151230428059 -997.276488362265 -0.014725196972 -997.300553011422 -0.024064649157 -997.301001446204 -0.000448434782 -997.301025343614 -0.000023897410 -997.301034199459 -0.000008855845 -997.301085747980 -0.000051548521 -997.301085760627 -0.000000012647 -997.301085954267 -0.000000193640 -997.301086156358 -0.000000202092 -997.301086165875 -0.000000009517 -997.301086165970 -0.000000000095 -997.301086165973 -0.000000000003 -997.301086165959 0.000000000014 -997.301086166 16 9.941971248961e+02 -4.133568307823e+03 1.248712676551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09273510e+00 -8.86246407e-02 1.80667403e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022648985 0.044327766 -0.007080592 0.036388857 -0.010850768 0.012942411 -0.002303515 -0.006037803 -0.004973392 -0.003194699 0.006372089 0.007090024 -0.007527234 0.001156411 -0.008064901 0.012347382 -0.008332565 0.003507832 -0.006445056 -0.013798810 -0.003504129 -0.001522190 0.004533075 0.000203221 -0.023350009 -0.022836885 0.004118848 -0.006216494 -0.003554087 0.000237831 0.012254594 -0.011243802 0.002032950 -0.003414255 0.006694856 -0.000000927 -0.011781762 -0.001303248 -0.000673950 -0.000856314 0.002161891 -0.002908845 -0.004967776 -0.001989786 -0.000488029 -0.001026655 0.007490738 -0.004089765 -0.000629988 0.001590734 0.000964270 0.002588572 0.009100300 0.002266019 -0.001994715 -0.003538542 0.000462551 -0.001530469 0.000935292 -0.000650451 -0.004033627 -0.002268628 0.002583470 -0.001288888 -0.002800835 -0.003178806 -0.000417584 0.003032507 -0.000408304 -0.003727160 0.001160101 -0.000387335 0.044327766 0.009754441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.321418114526 -997.321620886454 -0.000202771928 -997.321617308139 0.000003578315 -997.321622670312 -0.000005362173 -997.321733479417 -0.000110809105 -997.321733492777 -0.000000013360 -997.321733595232 -0.000000102454 -997.321733658968 -0.000000063736 -997.321733674587 -0.000000015619 -997.321733674744 -0.000000000158 -997.321733674750 -0.000000000006 -997.321733674732 0.000000000018 -997.321733675 12 9.934141474904e+02 -4.089470043807e+03 1.227282362968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707661 -18.789737 -18.776500 -9.972829 -9.968383 -9.965471 -9.965324 -9.950882 -9.925913 -9.920219 -9.915943 -9.911682 -9.885492 -9.186623 -7.012371 -6.998714 -6.998303 -0.973118 -0.957271 -0.807443 -0.765943 -0.710770 -0.691214 -0.657757 -0.623346 -0.605948 -0.560520 -0.537699 -0.529396 -0.483396 -0.457299 -0.443382 -0.428038 -0.427434 -0.412223 -0.396739 -0.376813 -0.374722 -0.353247 -0.349587 -0.339865 -0.333733 -0.323784 -0.321200 -0.307730 -0.287309 -0.275416 -0.272586 -0.248584 -0.221683 -0.216545 -0.210971 -0.045491 -0.043855 -0.024128 0.020972 0.038291 0.047861 0.086719 0.094322 0.105723 0.115054 0.120024 0.127969 0.135070 0.142275 0.156038 0.159726 0.170241 0.174412 0.184076 0.190655 0.205120 0.224311 0.228538 0.240049 0.247510 0.266439 0.273963 0.277824 0.287124 0.292510 0.308680 0.322497 0.335074 0.344986 0.349027 0.359175 0.359968 0.363810 0.371285 0.377740 0.389453 0.394348 0.399269 0.401431 0.414849 0.426059 0.452990 0.458144 0.492313 0.493262 0.502038 0.528999 0.548374 0.566465 0.605752 0.621914 0.631463 0.645663 0.680151 0.702679 0.704371 0.752316 0.771612 0.795115 0.817171 0.827651 0.855672 0.882171 0.895275 0.921432 0.926071 0.960320 0.986904 0.996068 1.021461 1.036064 1.090148 1.115166 1.121953 1.147970 1.159664 1.162702 1.192647 1.213341 1.243459 1.256047 1.311378 1.361401 1.425969 1.602105 1.749165 5.881244 5.908995 5.942373 8.829543 22.271217 22.391258 22.532789 22.544520 22.572018 22.608257 22.637468 22.656549 22.672245 22.772960 41.471618 41.557451 217.733512 137.016887 29.116908 29.118706 15.955612 15.955358 15.958296 15.957480 15.957612 15.955468 15.954930 15.955952 15.955052 15.955551 21.398205 20.479224 20.497426 20.497643 2.365957 2.455266 2.013801 2.193192 1.661814 1.810536 1.950329 1.508346 1.852082 1.652022 1.558544 1.591061 1.398863 1.247327 1.329859 1.345567 1.519358 1.429256 1.714734 1.363490 1.033830 1.208332 1.280752 1.363978 1.747041 1.602373 1.505765 1.842088 1.697753 1.799720 2.369106 2.094082 1.607449 2.149948 1.757144 1.624561 1.487857 2.632349 2.007418 2.079471 2.177474 1.743038 1.292066 1.394326 1.261731 1.302488 1.362925 1.175413 1.310524 1.346256 1.400222 1.364537 1.332112 1.261098 1.365990 1.315089 1.145774 1.511333 1.368151 1.422928 1.349103 1.444557 1.318077 1.415894 1.413332 1.711878 2.021610 1.875177 1.575516 1.600687 2.327624 1.645735 1.670759 2.162427 1.754458 2.078332 2.335330 2.111550 1.968087 1.657852 1.683653 2.262144 1.771389 1.752477 1.857861 1.982584 2.036682 2.485765 2.072653 3.233590 1.883232 2.650884 2.269945 3.069761 2.834255 2.406923 2.621587 2.453854 2.672834 2.822193 2.787645 2.847669 2.949624 2.935804 3.022641 2.958396 2.983910 3.014198 2.889152 3.007278 3.027458 2.875930 2.696138 2.932620 2.694942 2.800187 2.818408 2.815767 3.074458 2.890531 2.804177 2.753109 2.822856 2.912290 5.081769 5.437192 16.517969 16.580049 16.511299 34.871560 57.408250 57.414657 57.403154 57.399818 57.406848 57.379112 57.401602 57.397557 57.385782 57.382748 105.850039 105.841501 561.951750 9.934141474904D+02 PT2947.200S 2018-03-16T19:54:40.000+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 21 22 23 24 Cl O O C C C C C C C C C C H H H H H H H H H H H 0.003543 -0.291366 -0.277243 -0.021696 -0.365417 -0.394037 0.289181 0.346745 -0.305200 -0.350793 -0.814476 -0.254429 -0.230177 0.250690 0.245784 0.224359 0.233912 0.255050 0.241515 0.261531 0.227255 0.237604 0.254075 0.233591 0.00000 -9.96547 -9.96532 -9.95088 -9.92591 -9.92022 -9.91594 -9.91168 -9.88549 -9.18662 -7.01237 -6.99871 -6.99830 -0.97312 -0.95727 -0.80744 -0.76594 -0.71077 -0.69121 -0.65776 -0.62335 -0.60595 -0.56052 -0.53770 -0.52940 -0.48340 -0.45730 -0.44338 -0.42804 -0.42743 -0.41222 -0.39674 -0.37681 -0.37472 -0.35325 -0.34959 -0.33987 -0.33373 -0.32378 -0.32120 -0.30773 -0.28731 -0.27542 -0.27259 -0.24858 -0.22168 -0.21655 -0.21097 -0.04549 -0.04386 -0.02413 0.02097 0.03829 0.04786 0.08672 0.09432 0.10572 0.11505 0.12002 0.12797 0.13507 0.14227 0.15604 0.15973 0.17024 0.17441 0.18408 0.19065 0.20512 0.22431 0.22854 0.24005 0.24751 0.26644 0.27396 0.27782 0.28712 0.29251 0.30868 0.32250 0.33507 0.34499 0.34903 0.35917 0.35997 0.36381 0.37129 0.37774 0.38945 0.39435 0.39927 0.40143 0.41485 0.42606 0.45299 0.45814 0.49231 0.49326 0.50204 0.52900 0.54837 0.56647 0.60575 0.62191 0.63146 0.64566 0.68015 0.70268 0.70437 0.75232 0.77161 0.79511 0.81717 0.82765 0.85567 0.88217 0.89528 0.92143 0.92607 0.96032 0.98690 0.99607 1.02146 1.03606 1.09015 1.11517 1.12195 1.14797 1.15966 1.16270 1.19265 1.21334 1.24346 1.25605 1.31138 1.36140 1.42597 1.60211 1.74916 5.88124 5.90899 5.94237 8.82954 22.27122 22.39126 22.53279 22.54452 22.57202 22.60826 22.63747 22.65655 22.67224 22.77296 41.47162 41.55745 217.73351 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 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22402 0.97466 1.01014 1.08782 0.92821 1.80193 1.78324 1.80233 0.22722 0.22894 0.22782 0.91410 0.67384 0.91279 0.94013 0.59929 0.97510 1.13275 0.85895 0.97740 0.96818 1.32049 0.97128 1.01048 0.48017 0.28527 0.30481 1.13229 0.85945 0.93686 0.91436 1.00315 1.28550 1.14998 0.22500 0.40793 0.38608 1.17443 0.81408 0.76614 0.52481 0.92575 0.75803 0.88169 0.07193 0.01606 0.10244 1.17441 0.81425 0.76651 0.61842 0.97300 0.82494 0.79405 0.19607 0.11142 0.08454 1.17442 0.81413 0.74962 0.62164 0.83622 0.90190 0.85123 0.04986 0.13969 0.13852 1.17440 0.81388 0.76512 0.32014 0.77395 0.93376 0.83486 0.01621 -0.14291 0.19182 1.17443 0.81394 0.76001 0.39506 0.91473 0.89207 0.76500 -0.11480 -0.15884 0.19957 1.17448 0.81387 0.74365 0.69081 0.93471 0.74811 0.85767 0.07467 -0.03396 0.26179 1.17440 0.81407 0.75301 0.54298 0.89999 0.93757 0.77472 0.06872 0.19242 0.24339 1.17417 0.81429 0.72057 0.75155 0.92311 0.88501 0.92995 0.19707 0.18177 0.23306 1.17438 0.81410 0.75314 0.52482 0.89766 0.93602 0.78505 0.05069 0.08922 0.22661 1.17440 0.81417 0.75508 0.52290 0.93241 0.90437 0.77103 0.14427 -0.03260 0.23993 0.51381 0.25793 0.51003 0.24090 0.51384 0.26267 0.50952 0.26298 0.51016 0.26147 0.51548 0.24582 0.50124 0.21318 0.51131 0.27401 0.50648 0.26335 0.51140 0.23312 0.51490 0.25273 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O C C C C C C C C C C H H H H H H H H H H H -0.055409 -0.309782 -0.300608 -0.035354 -0.357607 -0.277226 0.318774 0.358814 -0.265814 -0.401267 -0.810555 -0.251702 -0.225956 0.228264 0.249073 0.223487 0.227505 0.228379 0.238704 0.285579 0.214683 0.230169 0.255483 0.232367 0.00000 8.83552042e-02 6.91383542e-02 1.85337013e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2246 0.1757 0.0471 0.2890 -71.3469 -82.6217 -86.2594 8.2855 -5.2763 4.7497 8.7291 -2.5457 -6.1834 8.2855 -5.2763 4.7497 25.4683 -43.5175 -1.0394 3.8861 6.2527 -5.5117 16.4625 -8.7926 -0.5189 11.7271 -2126.5681 -1287.4294 -189.6413 142.0555 -83.4865 140.0190 -2.6071 11.6675 6.4622 -611.1232 -457.2306 -258.7076 33.4107 -9.4376 33.2048 0 -997.3217337 6.413E-9 3.264E-5 6.4898633,-1.8926479,-4.5972154,6.1600794,-3.9228161,3.5312719 C01 [X(C10H11Cl1O2)] 0.0883552 0.0691384 0.0185337 @ -0.000001622 0.000023762 -0.000015786 -0.000031704 0.000027197 0.000002207 0.000066279 -0.000020514 0.000030338 0.000008402 -0.000044521 -0.000021176 0.000011595 0.000010181 -0.000027295 -0.000068506 -0.000008335 -0.000038298 -0.000029514 0.000095004 -0.000030963 0.000001473 -0.000068072 -0.000004287 0.000063981 -0.000065300 -0.000008236 0.000095590 -0.000027168 0.000009632 -0.000044807 0.000009036 0.000011634 -0.000058760 -0.000022402 0.000034950 -0.000031967 0.000061277 -0.000008276 0.000000968 0.000017035 -0.000005195 0.000007817 0.000010933 0.000003324 0.000004208 0.000015644 0.000013948 -0.000045545 -0.000005059 -0.000007414 0.000039654 0.000000752 0.000027823 -0.000005284 -0.000002933 0.000010379 -0.000024636 0.000002903 0.000059684 0.000025031 0.000001898 -0.000013911 0.000014188 0.000018404 -0.000028275 -0.000000743 -0.000010871 -0.000004535 0.000003902 -0.000018851 0.000009728 187.55879999999996 AuxInfo=1/0/N:11,13,10,12,5,6,8,4,9,7,1,2,3/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:24ClOOCCCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s3;s7;s1s7;s8;s8;s9;s10s12;s4;s5;s5;s6;s6;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000270608 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:11,13,10,12,5,6,8,4,9,7,1,2,3/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:24ClOOCCCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s3;s7;s1s7;s8;s8;s9;s10s12;s4;s5;s5;s6;s6;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14777.inp" -scrdir="/scratch/" chk=000270608-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 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 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 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 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| 0.000152 0.000054 0.044612 0.016453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.326036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.4517981786 160 368 160 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:11,13,10,12,5,6,8,4,9,7,1,2,3/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:24ClOOCCCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s3;s7;s1s7;s8;s8;s9;s10s12;s4;s5;s5;s6;s6;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.735121 0.000000 3.112520 3.000602 0.000000 4.745511 1.509107 2.446539 0.000000 5.651023 1.517737 2.837947 1.495296 0.000000 3.252733 2.586209 1.480101 1.515386 2.640132 0.000000 2.814066 3.915741 1.408614 3.629584 4.093848 2.472566 0.000000 4.141312 4.122662 2.425278 4.343363 4.515409 3.533628 1.426034 0.000000 1.829212 5.117336 2.479978 4.586203 5.283902 3.169318 1.415933 2.454270 0.000000 4.622621 5.428021 3.713615 5.674364 5.924177 4.745007 2.440617 1.416452 2.794126 0.000000 5.354182 3.475951 2.835496 4.142972 3.887917 3.868270 2.545658 1.514991 3.841873 2.561995 0.000000 2.786266 6.222271 3.768427 5.869003 6.534347 4.493269 2.468924 2.862867 1.406983 2.448255 4.377794 0.000000 4.101329 6.344144 4.239878 6.322256 6.796880 5.137760 2.832631 2.469124 2.423569 1.412922 3.864599 1.412211 0.000000 5.247523 2.189799 3.423106 1.100238 2.239121 2.199798 4.563173 5.352303 5.355125 6.634455 5.196033 6.641179 7.192498 0.000000 5.421373 2.202878 2.454675 2.229509 1.094738 2.841758 3.650714 3.975312 4.903041 5.382290 3.310436 6.107375 6.298673 3.159203 0.000000 6.595785 2.212254 3.896741 2.249463 1.096357 3.579389 5.183000 5.582887 6.350851 6.990185 4.841654 7.620670 7.889448 2.561872 1.870053 0.000000 2.863660 3.511882 2.114362 2.154406 3.250524 1.106824 3.076851 4.342268 3.402187 5.473341 4.825962 4.775165 5.656894 2.475537 3.443939 4.027445 0.000000 3.246100 2.903379 2.130194 2.164781 3.443833 1.107143 2.541034 3.496347 3.018480 4.511581 4.011450 4.166273 4.790656 2.621209 3.729508 4.375062 1.799161 0.000000 5.718302 5.918506 4.588930 6.391849 6.495471 5.628414 3.431194 2.167410 3.889908 1.095783 2.760563 3.438978 2.175795 7.369679 5.931339 7.516135 6.437326 5.388475 0.000000 5.457838 2.436751 2.676990 3.311767 3.093579 3.337151 2.787551 2.175390 4.150813 3.358514 1.105336 4.887337 4.558402 4.309826 2.777362 4.021676 4.388172 3.466161 3.636027 0.000000 6.259305 4.212358 3.917269 5.084452 4.786378 4.880773 3.456401 2.167615 4.617468 2.667172 1.103275 4.885924 4.075017 6.096128 4.255708 5.664434 5.872580 4.893514 2.411013 1.800302 0.000000 5.602838 3.762037 2.942417 4.326498 3.752118 4.153286 2.935107 2.170517 4.239989 3.220720 1.106650 4.876494 4.454871 5.417166 2.928026 4.618094 4.992756 4.558970 3.415069 1.773937 1.787744 0.000000 2.899125 7.160406 4.649582 6.679279 7.444665 5.230693 3.454061 3.956435 2.172335 3.447699 5.471279 1.093702 2.190280 7.362689 7.051022 8.516460 5.338808 4.856102 4.353465 5.959696 5.963331 5.946366 0.000000 4.957779 7.358961 5.334559 7.390244 7.865255 6.207405 3.927437 3.458156 3.417090 2.181245 4.742004 2.171829 1.094812 8.244058 7.358530 8.955578 6.709229 5.797940 2.509900 5.485031 4.762724 5.336278 2.520732 0.000000 C10H11ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:11,13,10,12,5,6,8,4,9,7,1,2,3/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:24ClOOCCCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s3;s7;s1s7;s8;s8;s9;s10s12;s4;s5;s5;s6;s6;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9860788 0.5267688 0.3623489 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= 5460 NPrTT= 27333 LenC2= 5071 LenP2D= 17125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.19D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.121890345579 -997.148285486847 -0.026395141268 -997.284358640435 -0.136073153588 -997.288196362649 -0.003837722214 -997.320899504018 -0.032703141369 -997.321571105467 -0.000671601448 -997.321609804525 -0.000038699059 -997.321628003635 -0.000018199110 -997.321629386260 -0.000001382625 -997.321748940279 -0.000119554018 -997.321749052206 -0.000000111927 -997.321749050096 0.000000002110 -997.321749133240 -0.000000083144 -997.321749136975 -0.000000003735 -997.321749137450 -0.000000000475 -997.321749137468 -0.000000000018 -997.321749137457 0.000000000010 -997.321749137 17 9.934139150894e+02 -4.089469572316e+03 1.227282109910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 2.51D+02 8.26D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 6.24D+01 1.73D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 4.44D-01 1.08D-01. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 2.72D-04 1.25D-03. 50 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 5.11D-08 1.72D-05. 4 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 6.06D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 1.34D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.722 -3.868 141.510 11.776 1.292 70.330 244.767 -3.908 273.946 29.940 -4.786 121.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT927.500S 2018-03-16T19:58:49.000+01:00 -100.70766 -18.78975 -18.77650 -9.97283 -9.96839 -9.96547 -9.96533 -9.95088 -9.92592 -9.92022 -9.91595 -9.91169 -9.88550 -9.18663 -7.01237 -6.99872 -6.99831 -0.97312 -0.95727 -0.80745 -0.76595 -0.71077 -0.69122 -0.65776 -0.62335 -0.60595 -0.56052 -0.53770 -0.52940 -0.48340 -0.45730 -0.44339 -0.42804 -0.42744 -0.41223 -0.39674 -0.37682 -0.37473 -0.35325 -0.34959 -0.33987 -0.33373 -0.32379 -0.32120 -0.30773 -0.28732 -0.27542 -0.27258 -0.24858 -0.22168 -0.21654 -0.21097 -0.04549 -0.04386 -0.02413 0.02097 0.03830 0.04785 0.08672 0.09432 0.10571 0.11505 0.12002 0.12797 0.13506 0.14228 0.15603 0.15973 0.17024 0.17440 0.18408 0.19065 0.20512 0.22430 0.22854 0.24005 0.24749 0.26643 0.27397 0.27782 0.28707 0.29249 0.30868 0.32250 0.33507 0.34498 0.34902 0.35916 0.35997 0.36382 0.37128 0.37772 0.38941 0.39433 0.39922 0.40140 0.41483 0.42605 0.45298 0.45815 0.49233 0.49326 0.50204 0.52899 0.54841 0.56647 0.60576 0.62195 0.63148 0.64569 0.68015 0.70268 0.70441 0.75233 0.77163 0.79513 0.81721 0.82764 0.85567 0.88217 0.89529 0.92143 0.92606 0.96034 0.98691 0.99605 1.02145 1.03608 1.09015 1.11517 1.12197 1.14797 1.15966 1.16270 1.19265 1.21335 1.24346 1.25605 1.31139 1.36139 1.42597 1.60211 1.74917 5.88125 5.90898 5.94239 8.82954 22.27121 22.39126 22.53278 22.54452 22.57201 22.60825 22.63746 22.65654 22.67224 22.77295 41.47162 41.55744 217.73351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O C C C C C C C C C C H H H H H H H H H H H -0.055391 -0.309783 -0.300574 -0.035329 -0.357642 -0.277335 0.318851 0.358726 -0.265756 -0.401322 -0.810568 -0.251711 -0.225980 0.228271 0.249099 0.223480 0.227524 0.228407 0.238717 0.285588 0.214681 0.230175 0.255491 0.232381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C C C C C C C C -0.055391 -0.309783 -0.300574 0.192943 0.114938 0.178596 0.318851 0.358726 -0.265756 -0.162605 -0.080124 0.003780 0.006400 0.00000 7.34999966e-02 -8.44614307e-02 -1.93866664e-02 1.46721967e+02 -3.86768601e+00 1.41510201e+02 1.17761752e+01 1.29217444e+00 7.03299678e+01 -8.9885 -0.6270 0.0006 0.0011 0.0021 8.1655 31.3053 66.5226 83.6167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1656 66.4476 83.6098 114.6304 156.9444 169.3362 171.1168 214.6009 238.5373 285.1010 326.7141 338.9981 373.1688 461.2656 496.5956 508.1149 548.7460 554.7778 635.6897 691.4767 727.4115 772.1771 788.8169 794.0657 837.7166 888.1444 893.1814 917.7817 967.1628 984.8339 996.5716 1043.4873 1048.7641 1052.9616 1080.3329 1106.1350 1123.6389 1127.2151 1175.1362 1201.2522 1226.2077 1244.0507 1261.7136 1351.5960 1362.6501 1387.1068 1407.9094 1421.0406 1448.1892 1457.5651 1463.8877 1466.5963 1486.8437 1569.3538 1599.9300 2974.9981 2987.2540 3051.1469 3054.6808 3077.6118 3086.8900 3089.2504 3133.0735 3153.5773 3174.3151 3196.3158 4.1814 5.5364 4.1512 3.1057 5.8613 1.1401 4.1635 3.3087 5.6451 4.0219 4.1622 2.7722 6.8085 4.8188 4.3350 3.9858 4.7510 3.6306 5.7572 5.2991 4.6400 1.2734 4.6950 4.3231 5.5245 2.5823 1.3332 2.5635 1.3273 1.4219 1.5952 1.6806 1.6212 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