Gaussian 09 GINC-KIMIK2029 CBGUSER 000210908 EM64L-G09RevD.01 20-Nov-2017 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 203.55819999999994 0 1 AuxInfo=1/0/N:8,6,5,13,12,7,14,11,9,10,1,4,2,3/CRV:4.3,5.3,8.3,9.3,10.3,12.1/rA:27ClOOO1CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s3;s2s4s9;s3;s9;s11s12;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5316.inp" -scrdir="/scratch/" chk=000210908.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 000210908 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R26 R27 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 14 14 14 7 10 9 11 10 6 7 15 16 8 17 18 19 20 21 22 23 10 12 13 14 13 24 25 26 27 1.7855 1.4641 1.3796 1.4084 1.3996 1.207 1.5334 1.5243 1.1082 1.1105 1.5264 1.1086 1.108 1.104 1.105 1.0967 1.0962 1.0961 1.4675 1.3773 1.3775 1.473 1.4342 1.0774 1.0747 1.1125 1.1146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 7 9 6 6 6 7 7 15 5 5 5 8 8 17 2 2 2 5 5 19 6 6 6 21 21 22 3 3 10 2 2 4 3 3 13 9 9 13 11 11 12 1 1 1 11 11 26 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 11 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 10 12 12 4 9 9 13 14 14 13 24 24 12 25 25 11 26 27 26 27 27 117.3965 105.0696 111.079 110.4512 110.214 109.8335 109.6327 105.481 111.4309 109.877 110.0549 109.5949 109.658 106.0825 109.1245 108.9769 100.7121 112.8767 113.4989 110.8813 111.6188 111.7325 111.185 107.3062 107.3381 107.4217 114.9249 110.5222 134.5527 122.4361 108.0387 129.5223 110.8784 113.7293 135.3918 106.833 126.8704 126.2966 106.6958 127.4273 125.8733 109.4343 107.8469 108.1423 111.6131 111.6944 107.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 10 7 7 11 11 9 9 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 3 3 12 12 3 3 10 10 3 3 14 14 3 3 3 13 13 13 9 9 24 24 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 7 7 7 10 10 9 9 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 5 19 20 4 9 10 12 13 14 8 17 18 8 17 18 8 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 2 4 2 4 13 24 13 24 12 25 12 25 1 26 27 1 26 27 11 25 11 25 80.6111 -43.0549 -159.7123 1.7257 -178.8429 179.5609 -0.3175 0.2007 -179.5721 179.5761 57.9069 -58.5527 -58.2955 -179.9646 63.5757 57.8646 -63.8045 179.7358 169.6558 -69.0201 58.2304 47.1691 168.4931 -64.2563 -68.294 53.0301 -179.7194 -60.039 60.1228 -179.8666 61.7937 -178.0445 -58.0339 177.8603 -61.978 58.0326 179.1243 -1.4978 -1.0356 178.3423 0.3115 -179.6687 -179.5338 0.4861 -0.0176 179.3287 179.6861 -0.9675 -121.2766 119.425 -1.5588 59.0257 -60.2726 178.7436 -0.1785 -179.5379 179.8019 0.4425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 5616 LenP2D= 18290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.31D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00320 0.00414 0.00421 0.00834 0.01132 0.01569 0.01774 0.01906 0.01965 0.02118 0.03568 0.03672 0.03869 0.04064 0.04778 0.04845 0.04882 0.05129 0.05517 0.05562 0.05747 0.06011 0.07464 0.08128 0.08274 0.11649 0.12030 0.12149 0.13468 0.13832 0.14378 0.15848 0.15998 0.16000 0.16008 0.16055 0.17436 0.21758 0.21934 0.22129 0.22600 0.22714 0.23397 0.24617 0.24964 0.25338 0.26674 0.28775 0.29606 0.29955 0.30852 0.32156 0.32222 0.32577 0.32753 0.32804 0.32854 0.33105 0.33330 0.33750 0.34073 0.34122 0.34586 0.35521 0.36372 0.36854 0.37086 0.39984 0.41389 0.44351 0.46763 0.48502 0.50372 0.84758 RFO step: Lambda=-2.41015426D-07. 1 2 0.00098422 0.00000070 0.00000060 0.00000027 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 R26 R27 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 A42 A43 A44 A45 A46 A47 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.64066 2.82506 2.65035 2.65614 2.65893 2.36816 2.92401 2.89971 2.09260 2.09064 2.91776 2.09511 2.09632 2.08856 2.08390 2.08980 2.09036 2.08845 2.77874 2.63524 2.63769 2.78161 2.71285 2.05395 2.05632 2.07381 2.07512 2.02138 1.86124 1.94680 1.91525 1.91219 1.90727 1.90584 1.87505 1.95881 1.90947 1.91299 1.91017 1.91056 1.85916 1.93840 1.89650 1.80971 1.93860 1.95184 1.92422 1.93639 1.93770 1.94278 1.87967 1.88229 1.88246 2.04823 1.91495 2.31996 2.17268 1.90440 2.20607 1.91037 2.04015 2.33254 1.86699 2.18383 2.23236 1.87123 2.19432 2.21760 1.95484 1.81535 1.81444 1.95553 1.96392 1.94957 1.51842 -0.61896 -2.66579 0.03494 -3.11493 3.13135 -0.00089 0.00133 3.12828 -3.12642 1.03295 -0.99963 -1.01025 -3.13407 1.11654 1.04446 -1.07936 -3.11194 3.08688 -1.08350 1.07440 0.96607 3.07888 -1.04641 -1.08030 1.03251 -3.09278 -1.04256 1.04701 -3.13882 1.08086 -3.11275 -1.01540 3.11245 -1.08116 1.01619 -3.13186 0.00126 -0.00229 3.13083 0.00014 3.13914 -3.13011 0.00889 -0.00126 3.13197 -3.12480 0.00843 -1.53272 2.71808 0.50402 1.58979 -0.44259 -2.65665 0.00068 -3.13240 -3.13823 0.01188 -0.00006 0.00006 -0.00011 -0.00003 -0.00010 -0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00007 0.00004 0.00004 0.00001 -0.00006 -0.00001 -0.00002 0.00001 0.00002 0.00009 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00004 -0.00002 -0.00002 0.00004 -0.00007 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00002 -0.00004 0.00000 -0.00006 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00007 0.00003 0.00003 -0.00002 -0.00003 -0.00008 -0.00001 0.00001 0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00005 0.00003 0.00005 -0.00002 -0.00002 0.00002 0.00002 -0.00009 0.00006 -0.00004 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00001 0.00005 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00006 -0.00005 0.00003 0.00002 -0.00006 -0.00003 0.00009 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00006 0.00006 0.00006 -0.00004 -0.00002 -0.00014 -0.00015 -0.00011 -0.00023 0.00006 0.00007 0.00038 0.00002 -0.00002 0.00005 0.00006 0.00005 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 -0.00010 -0.00015 -0.00009 -0.00008 -0.00012 -0.00007 -0.00009 -0.00014 -0.00008 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00011 0.00019 -0.00051 -0.00021 -0.00062 -0.00020 -0.00024 0.00018 -0.00039 -0.00006 -0.00034 0.00000 -0.00150 -0.00145 -0.00145 -0.00156 -0.00151 -0.00151 0.00062 0.00028 0.00018 -0.00016 -0.00028 0.00035 -0.00013 -0.00005 -0.00034 0.00011 0.00006 -0.00005 -0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00006 -0.00004 -0.00001 -0.00002 0.00000 -0.00031 0.00021 0.00020 0.00001 -0.00027 0.00003 0.00001 -0.00002 -0.00001 0.00040 -0.00015 0.00009 -0.00002 -0.00005 0.00012 -0.00012 -0.00002 0.00005 -0.00008 -0.00007 0.00001 0.00002 0.00007 -0.00007 0.00003 -0.00019 -0.00012 0.00010 0.00024 -0.00004 0.00004 -0.00002 0.00005 -0.00001 -0.00001 0.00021 0.00009 -0.00030 0.00001 -0.00001 0.00000 0.00021 -0.00007 -0.00016 -0.00004 -0.00032 0.00036 -0.00012 -0.00018 0.00030 -0.00019 0.00024 0.00005 -0.00002 0.00000 -0.00006 0.00052 0.00069 0.00050 0.00038 0.00008 0.00036 0.00042 0.00035 -0.00036 -0.00079 -0.00078 -0.00079 -0.00060 -0.00059 -0.00059 -0.00066 -0.00065 -0.00066 0.00068 0.00059 0.00089 0.00056 0.00048 0.00077 0.00059 0.00051 0.00080 -0.00024 -0.00019 -0.00019 -0.00031 -0.00025 -0.00025 -0.00020 -0.00015 -0.00014 0.00097 0.00066 0.00089 0.00058 -0.00100 -0.00043 -0.00092 -0.00035 -0.00095 -0.00033 -0.00008 0.00054 0.00244 0.00228 0.00238 0.00152 0.00136 0.00146 0.00119 0.00056 0.00060 -0.00003 -0.00031 0.00026 -0.00014 -0.00004 -0.00029 0.00009 0.00005 -0.00005 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00006 -0.00003 -0.00002 -0.00003 -0.00001 -0.00029 0.00016 0.00015 0.00003 -0.00022 0.00001 -0.00001 0.00000 0.00002 0.00032 -0.00009 0.00004 -0.00001 -0.00003 0.00012 -0.00009 -0.00003 0.00003 -0.00006 -0.00005 0.00000 0.00002 0.00006 -0.00009 -0.00002 -0.00020 -0.00007 0.00014 0.00023 -0.00003 0.00004 -0.00003 0.00004 -0.00001 -0.00001 0.00020 0.00004 -0.00025 -0.00004 0.00001 0.00002 0.00016 -0.00010 -0.00007 -0.00002 -0.00030 0.00032 -0.00009 -0.00018 0.00028 -0.00021 0.00018 0.00012 0.00004 -0.00004 -0.00007 0.00038 0.00055 0.00039 0.00015 0.00014 0.00043 0.00080 0.00037 -0.00039 -0.00074 -0.00073 -0.00074 -0.00057 -0.00055 -0.00056 -0.00063 -0.00062 -0.00063 0.00058 0.00045 0.00080 0.00048 0.00035 0.00070 0.00050 0.00037 0.00072 -0.00023 -0.00018 -0.00018 -0.00028 -0.00023 -0.00023 -0.00019 -0.00014 -0.00014 0.00086 0.00085 0.00038 0.00037 -0.00162 -0.00062 -0.00117 -0.00017 -0.00135 -0.00039 -0.00042 0.00053 0.00095 0.00083 0.00093 -0.00003 -0.00014 -0.00005 0.00181 0.00084 0.00077 -0.00019 3.64035 2.82532 2.65021 2.65610 2.65864 2.36826 2.92406 2.89965 2.09257 2.09066 2.91775 2.09510 2.09630 2.08850 2.08387 2.08978 2.09033 2.08844 2.77845 2.63540 2.63784 2.78164 2.71263 2.05396 2.05631 2.07381 2.07514 2.02170 1.86115 1.94684 1.91524 1.91216 1.90739 1.90575 1.87502 1.95884 1.90941 1.91294 1.91018 1.91058 1.85923 1.93830 1.89648 1.80951 1.93853 1.95198 1.92445 1.93636 1.93774 1.94276 1.87970 1.88228 1.88245 2.04844 1.91498 2.31971 2.17264 1.90442 2.20610 1.91052 2.04005 2.33247 1.86698 2.18354 2.23267 1.87114 2.19414 2.21787 1.95463 1.81553 1.81456 1.95557 1.96388 1.94950 1.51881 -0.61842 -2.66540 0.03509 -3.11479 3.13177 -0.00009 0.00170 3.12790 -3.12716 1.03222 -1.00037 -1.01081 -3.13462 1.11598 1.04383 -1.07998 -3.11256 3.08746 -1.08305 1.07519 0.96656 3.07923 -1.04571 -1.07979 1.03288 -3.09206 -1.04279 1.04684 -3.13899 1.08058 -3.11298 -1.01563 3.11226 -1.08130 1.01605 -3.13100 0.00211 -0.00191 3.13120 -0.00148 3.13852 -3.13128 0.00872 -0.00260 3.13158 -3.12522 0.00896 -1.53177 2.71892 0.50495 1.58976 -0.44274 -2.65670 0.00249 -3.13156 -3.13745 0.01168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000027 0.003654 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.108995e-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 R26 R27 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 14 14 14 7 10 9 11 10 6 7 15 16 8 17 18 19 20 21 22 23 10 12 13 14 13 24 25 26 27 1.9266 1.495 1.4025 1.4056 1.407 1.2532 1.5473 1.5345 1.1074 1.1063 1.544 1.1087 1.1093 1.1052 1.1028 1.1059 1.1062 1.1052 1.4704 1.3945 1.3958 1.472 1.4356 1.0869 1.0882 1.0974 1.0981 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 A46 A47 7 9 6 6 6 7 7 15 5 5 5 8 8 17 2 2 2 5 5 19 6 6 6 21 21 22 3 3 10 2 2 4 3 3 13 9 9 13 11 11 12 1 1 1 11 11 26 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 11 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 10 12 12 4 9 9 13 14 14 13 24 24 12 25 25 11 26 27 26 27 27 115.8166 106.6411 111.5434 109.7358 109.5607 109.2783 109.1967 107.4327 112.2315 109.4044 109.6065 109.4448 109.4671 106.5221 111.062 108.6614 103.6888 111.0739 111.832 110.2494 110.9471 111.0222 111.3133 107.697 107.8472 107.8569 117.3552 109.7183 132.9237 124.4852 109.1143 126.3987 109.4559 116.8922 133.6448 106.9708 125.1244 127.9046 107.2138 125.7253 127.0589 112.0041 104.0119 103.9598 112.0434 112.5241 111.7023 -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 = -0.0001|-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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 10 7 7 11 11 9 9 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 3 3 12 12 3 3 10 10 3 3 14 14 3 3 3 13 13 13 9 9 24 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 7 7 7 10 10 9 9 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 5 19 20 4 9 10 12 13 14 8 17 18 8 17 18 8 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 2 4 2 4 13 24 13 24 12 25 12 25 1 26 27 1 26 27 11 25 11 86.9992 -35.4639 -152.7385 2.0017 -178.4725 179.4129 -0.0513 0.0764 179.2375 -179.1305 59.1834 -57.2747 -57.8829 -179.5689 63.973 59.8432 -61.8428 -178.3009 176.8652 -62.08 61.5584 55.3518 176.4067 -59.9549 -61.8965 59.1583 -177.2033 -59.7344 59.9893 -179.8411 61.9286 -178.3477 -58.1781 178.3303 -61.946 58.2236 -179.4424 0.0719 -0.1313 179.3831 0.0078 179.8595 -179.3423 0.5094 -0.072 179.4489 -179.0381 0.4828 -87.8185 155.7345 28.8782 91.0884 -25.3586 -152.2149 0.0392 -179.4734 -179.8071 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 0 203.55819999999994 AuxInfo=1/0/N:8,6,5,13,12,7,14,11,9,10,1,4,2,3/CRV:4.3,5.3,8.3,9.3,10.3,12.1/rA:27ClOOO1CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s3;s2s4s9;s3;s9;s11s12;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.921725 0.000000 3.692582 3.590799 0.000000 6.401837 2.268557 2.850365 0.000000 8.527900 2.435089 5.381430 3.195301 0.000000 10.047712 3.792838 6.865881 4.456928 1.533414 0.000000 8.263859 1.464116 4.843279 2.715497 1.524348 2.521181 0.000000 10.578226 4.957273 7.686008 5.391302 2.528198 1.526427 3.879457 0.000000 4.696658 2.304445 1.408430 2.421697 4.344487 5.839262 3.681317 6.771467 0.000000 5.960585 1.379583 2.424690 1.207003 3.122543 4.552038 2.430176 5.564390 1.467454 0.000000 2.666072 4.524896 1.399569 4.209382 6.473587 7.990831 5.908315 8.793276 2.228779 3.593020 0.000000 4.581647 2.880001 2.289266 3.729442 5.048310 6.523535 4.342913 7.459942 1.377304 2.624176 2.256001 0.000000 3.373913 4.249288 2.287017 4.641528 6.349778 7.856102 5.710351 8.713361 2.257853 3.716621 1.377498 1.434189 0.000000 1.785463 5.891753 2.405812 5.196924 7.715956 9.221475 7.216927 9.947935 3.591457 4.819973 1.473049 3.722210 2.637525 0.000000 8.244120 2.589238 5.417700 3.739428 1.108247 2.183379 2.167533 2.772852 4.316537 3.382905 6.342614 4.783702 6.065988 7.626282 0.000000 8.061775 2.754655 4.972728 2.677649 1.110504 2.182051 2.166651 2.766682 4.178105 2.925695 6.162678 5.100079 6.263575 7.271390 1.765908 0.000000 10.447561 4.144946 7.088207 4.431365 2.176306 1.108596 2.752982 2.166559 6.153009 4.751058 8.306967 6.976735 8.290260 9.479216 3.099866 2.544870 0.000000 10.594634 4.043616 7.414208 5.150403 2.178139 1.108001 2.760653 2.166924 6.254663 5.052659 8.448072 6.755082 8.148256 9.761008 2.548021 3.100826 1.771213 0.000000 8.558218 2.100877 4.958258 2.481997 2.202467 2.883542 1.103992 4.276915 3.981538 2.600549 6.140551 4.843392 6.125631 7.347003 3.102634 2.502445 2.670426 3.247797 0.000000 8.895371 1.991529 5.556900 3.715515 2.210888 2.807118 1.105035 4.234018 4.273223 3.237887 6.476550 4.648475 6.070508 7.857585 2.583834 3.115678 3.114564 2.588810 1.819220 0.000000 10.262604 5.165836 7.459685 5.148974 2.797737 2.183203 4.208147 1.096736 6.718240 5.505644 8.622057 7.546594 8.704556 9.662931 3.133475 2.580190 2.534607 3.091831 4.469476 4.796464 0.000000 10.411355 5.086159 7.769469 5.778350 2.799865 2.184189 4.214628 1.096174 6.811659 5.767880 8.757835 7.343222 8.570060 9.938707 2.590498 3.128481 3.092278 2.537817 4.837317 4.475771 1.766266 0.000000 11.669340 5.890505 8.726259 6.327756 3.487654 2.177278 4.691535 1.096059 7.798265 6.548377 9.853361 8.481501 9.762255 11.012135 3.784025 3.777383 2.503779 2.504447 4.983603 4.913411 1.766534 1.767028 0.000000 5.479267 2.798624 3.330830 4.256204 4.922069 6.308585 4.174676 7.285344 2.199657 3.058808 3.297877 1.077407 2.246580 4.745303 4.544149 5.200444 6.849000 6.370542 4.831093 4.236143 7.524536 7.093694 8.263865 0.000000 3.448658 5.119541 3.326888 5.700602 7.221069 8.710177 6.581382 9.550871 3.295070 4.732641 2.202687 2.240136 1.074677 3.084697 6.842258 7.205833 9.201684 8.925724 7.059621 6.830039 9.592875 9.329473 10.595391 2.701742 0.000000 2.375499 6.515213 3.161706 5.903148 8.510484 10.004298 7.858529 10.827817 4.244326 5.498513 2.148187 4.223147 3.035264 1.112481 8.457592 8.129889 10.218117 10.488140 7.932125 8.421693 10.586606 10.846915 11.877773 5.180048 3.254829 0.000000 2.381063 6.046913 2.460755 4.931792 7.678970 9.138309 7.248296 9.817547 3.840946 4.819212 2.150806 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8.418871 2.497649 5.546881 3.387886 0.000000 9.877872 3.872509 6.979194 4.535841 1.547318 0.000000 8.154060 1.494956 4.902756 2.781037 1.534459 2.548032 0.000000 10.438285 5.062909 7.892185 5.572843 2.566317 1.544013 3.927073 0.000000 4.663833 2.340907 1.405568 2.433027 4.463597 5.937171 3.729080 6.930435 0.000000 5.804531 1.402503 2.457082 1.253179 3.242805 4.621484 2.455215 5.706132 1.470446 0.000000 2.829012 4.583784 1.407045 4.242484 6.633648 8.125786 5.983708 9.006045 2.255687 3.635299 0.000000 4.796666 2.895401 2.289743 3.758935 5.126385 6.631399 4.390022 7.597869 1.394509 2.626749 2.279289 0.000000 3.774517 4.273103 2.288311 4.669817 6.449451 7.971997 5.761984 8.875053 2.274688 3.731660 1.395806 1.435579 0.000000 1.926554 5.973308 2.453578 5.266536 7.917008 9.383118 7.317648 10.204970 3.633171 4.895835 1.471966 3.739250 2.636483 0.000000 8.407199 2.705777 5.756579 4.063603 1.107359 2.185781 2.168597 2.796839 4.584789 3.629986 6.671563 4.977574 6.301977 8.002634 0.000000 7.760821 2.756124 5.093714 2.901975 1.106321 2.182750 2.166771 2.809263 4.221245 3.013338 6.251008 5.073124 6.265219 7.420418 1.784441 0.000000 10.061206 4.183396 7.061284 4.369327 2.182490 1.108685 2.783423 2.180112 6.140210 4.717943 8.308960 7.002564 8.304730 9.495668 3.098714 2.525371 0.000000 10.574119 4.144443 7.551983 5.206675 2.185578 1.109324 2.771619 2.180875 6.393762 5.128813 8.630122 6.933795 8.333719 9.957961 2.546114 3.098473 1.777444 0.000000 8.314599 2.124560 4.952478 2.439807 2.189901 2.827576 1.105216 4.262999 3.979116 2.566212 6.163921 4.872155 6.150836 7.395061 3.096161 2.514025 2.608451 3.153263 0.000000 8.935772 2.056993 5.643671 3.764047 2.197542 2.833687 1.102754 4.262418 4.370116 3.278429 6.598675 4.772983 6.191194 7.990263 2.530978 3.099096 3.174563 2.603420 1.811416 0.000000 9.955023 5.239144 7.627157 5.338765 2.828711 2.197228 4.255395 1.105875 6.823110 5.625856 8.773710 7.606035 8.786357 9.870091 3.152858 2.619876 2.544088 3.106744 4.481263 4.826213 0.000000 10.476030 5.209156 8.086639 6.047515 2.831997 2.198403 4.248994 1.106173 7.054243 5.977348 9.080763 7.543435 8.814785 10.318526 2.609403 3.178953 3.106905 2.546137 4.821788 4.470972 1.786140 0.000000 11.497882 6.000810 8.900334 6.454822 3.530924 2.201316 4.743225 1.105162 7.943354 6.664894 10.047713 8.630835 9.928408 11.241541 3.815079 3.821701 2.525098 2.526043 4.955228 4.955900 1.787032 1.787384 0.000000 5.767381 2.760799 3.333775 4.266573 4.921729 6.378359 4.179840 7.356657 2.206840 3.027113 3.336496 1.086906 2.271439 4.775262 4.614614 5.084419 6.869371 6.529761 4.843355 4.341206 7.508027 7.198078 8.366934 0.000000 4.052574 5.158518 3.336709 5.745806 7.324712 8.849331 6.652618 9.722738 3.330356 4.763834 2.214970 2.264460 1.088160 3.052540 7.068682 7.199180 9.248265 9.149366 7.113151 6.981515 9.671528 9.577392 10.782939 2.759121 0.000000 2.437157 6.693835 3.359834 6.206305 8.770734 10.257284 8.095780 11.117010 4.377075 5.728824 2.140913 4.193911 2.881768 1.097411 8.795924 8.350085 10.404619 10.765986 8.214469 8.675919 10.834062 11.184060 12.161137 5.133686 2.921246 0.000000 2.436835 6.216862 2.602018 5.131988 8.097824 9.490610 7.451330 10.350053 3.946611 5.002135 2.147299 4.359592 3.466779 1.098105 8.327277 7.543195 9.475484 10.109195 7.365510 8.179738 9.968656 10.576553 11.345216 5.431355 4.016102 1.816970 0.000000 1.3666330 0.1910556 0.1812349 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= 160 161 162 162 162 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 5587 LenP2D= 18131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.38D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1073.42231824482 -1073.40133178670 0.020986458112 -1073.60226601389 -0.200934227186 -1073.60297305962 -0.000707045726 -1073.69449955263 -0.091526493015 -1073.70512347842 -0.010623925793 -1073.70620987051 -0.001086392087 -1073.70646094427 -0.000251073756 -1073.70647001174 -0.000009067473 -1073.70648100888 -0.000010997143 -1073.70648067960 0.000000329284 -1073.70648120231 -0.000000522713 -1073.70648125133 -0.000000049020 -1073.70648126875 -0.000000017415 -1073.70648127033 -0.000000001578 -1073.70648127042 -0.000000000090 -1073.70648127040 0.000000000013 -1073.70648127043 -0.000000000024 -1073.70648127 18 1.070198847742e+03 -4.404366344585e+03 1.321632062342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50469031e-01 -3.54640856e-01 -1.01307690e+00 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 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019875209 -0.031590430 0.023337707 -0.007453138 -0.015429731 -0.016092468 0.002435490 -0.006109389 -0.006171373 0.007727718 0.055515210 0.046524156 0.000988936 0.001566435 0.003885120 0.001532434 0.002010980 -0.001607652 -0.000694957 -0.003739196 -0.005323338 0.005566665 0.000061134 0.002546965 0.009335137 0.014688973 0.011276842 -0.012944591 -0.044646621 -0.036598077 -0.003047214 0.014534481 0.006240197 -0.004727051 -0.004676062 -0.002635038 0.005637661 -0.001348584 -0.003927512 -0.002066088 0.034433481 -0.013361224 0.001256779 0.000041313 -0.003455739 0.001615062 0.001364056 -0.002785585 -0.000480279 0.000352777 0.000224999 -0.000444890 -0.000652308 -0.000821610 0.002933440 0.000888410 0.001052673 0.006941515 0.002833434 0.002849925 -0.002773812 0.002787231 0.004667609 -0.001486802 -0.006431314 -0.000661278 0.006405784 0.000845108 0.000151739 0.005576891 -0.002032766 -0.003785605 -0.007181309 -0.005351278 -0.002435178 0.003628950 -0.003409803 0.004414942 0.001592879 -0.006505545 -0.007511195 0.055515210 0.013217359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.72164423091 -1073.72165831693 -0.000014086016 -1073.72165789144 0.000000425484 -1073.72165843792 -0.000000546482 -1073.72165844444 -0.000000006519 -1073.72165845536 -0.000000010913 -1073.72165845633 -0.000000000977 -1073.72165845634 -0.000000000007 -1073.72165845634 -0.000000000004 -1073.72165846 9 1.069519076290e+03 -4.376182637924e+03 1.307977501761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -100.687242 -18.852203 -18.809328 -18.765527 -10.040851 -9.991289 -9.986790 -9.976540 -9.956632 -9.937075 -9.936553 -9.900992 -9.899876 -9.886262 -9.165599 -6.991718 -6.977717 -6.977454 -1.045850 -1.008558 -0.934846 -0.779449 -0.759553 -0.733783 -0.718134 -0.673988 -0.642162 -0.595977 -0.575707 -0.542387 -0.527812 -0.514024 -0.484413 -0.449430 -0.433532 -0.427807 -0.414705 -0.411878 -0.407182 -0.393696 -0.381321 -0.378266 -0.375438 -0.360433 -0.350307 -0.342408 -0.333197 -0.313639 -0.304206 -0.295335 -0.287597 -0.276106 -0.258431 -0.255836 -0.252987 -0.236224 -0.230344 -0.105971 -0.056013 0.009704 0.035144 0.038425 0.067106 0.082234 0.085560 0.091891 0.110899 0.119077 0.121221 0.126575 0.132720 0.138531 0.152294 0.153365 0.164827 0.171282 0.175585 0.181600 0.188416 0.191475 0.200421 0.221072 0.226697 0.238390 0.244258 0.249026 0.256251 0.262541 0.267446 0.273899 0.284739 0.294061 0.302915 0.314091 0.325237 0.334230 0.339843 0.343082 0.350490 0.356316 0.362709 0.380778 0.393457 0.403090 0.409510 0.416951 0.433877 0.441032 0.456787 0.469839 0.481124 0.497783 0.517301 0.545613 0.580665 0.588785 0.601488 0.634543 0.670840 0.681364 0.705880 0.727370 0.734800 0.755015 0.770937 0.789027 0.817970 0.829436 0.855263 0.875345 0.880604 0.897019 0.930612 0.937995 0.950807 0.973564 1.001999 1.010931 1.012779 1.021880 1.078252 1.080248 1.104121 1.125456 1.133393 1.157707 1.173638 1.189262 1.200544 1.231262 1.283210 1.339783 1.387616 1.686722 1.701011 1.759980 5.902217 5.905534 5.924189 8.658851 22.281585 22.386967 22.476634 22.521207 22.567223 22.580988 22.614370 22.631178 22.655484 22.705334 41.487236 41.514540 41.544923 217.530276 137.017161 29.115327 29.115908 29.117055 15.956270 15.956128 15.954444 15.957236 15.958883 15.954808 15.954671 15.959136 15.957432 15.957715 21.398710 20.479784 20.497834 20.498203 2.468183 2.500040 2.810896 2.098823 1.807758 1.657014 2.017991 1.739940 1.871462 1.716961 1.614313 1.763132 1.280490 1.482809 1.600201 1.338577 1.454586 1.203759 1.403324 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0.20738 0.72087 -0.00459 -0.12350 -0.49926 0.20044 0.12111 -0.53868 -0.55836 -0.46738 0.58943 -0.76067 0.12667 0.43577 0.09924 -0.45790 0.03286 0.04601 -0.96465 0.08617 0.17193 -1.31690 2.02423 -0.01113 0.02514 0.38240 0.87480 0.34952 0.17333 -0.00780 0.65414 0.49136 -0.01090 0.04316 0.02278 -0.11399 0.05884 0.20888 -0.03878 0.03971 0.03142 -0.09985 -0.01364 0.01157 0.05553 0.01332 -0.09612 0.05806 -0.00147 0.00211 -0.00378 -0.01935 -0.00259 -0.00330 0.00728 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22402 0.97424 1.01223 1.08340 0.93124 1.80256 1.79767 1.78669 0.22800 0.22831 0.22929 0.91349 0.85224 0.71089 0.99552 0.88212 0.67346 1.13240 0.85929 0.94979 0.90164 0.99570 1.21634 1.20083 0.20097 0.42014 0.39622 1.13242 0.85921 0.96263 0.89590 1.00180 1.20832 1.20303 0.17757 0.38318 0.39091 1.13255 0.85912 0.97821 0.86068 1.28352 1.03285 1.05286 0.42364 0.27816 0.32415 1.17429 0.81426 0.72797 0.60261 0.86811 0.90506 0.89286 0.07256 0.15560 0.13621 1.17430 0.81431 0.72356 0.61333 0.85280 0.90480 0.89402 0.07920 0.16026 0.13195 1.17445 0.81411 0.74928 0.62649 0.67961 0.94238 0.95051 0.02595 0.16138 0.16634 1.17426 0.81437 0.72503 0.68626 0.90596 0.90488 0.88974 0.20352 0.20380 0.17981 1.17439 0.81397 0.77051 0.37403 0.81998 0.88545 0.84278 -0.05888 0.08453 0.11021 1.17455 0.81391 0.79908 0.23405 0.86786 0.81669 0.78536 0.08744 0.12261 0.12597 1.17446 0.81407 0.77677 0.27897 0.80466 0.84211 0.87748 -0.16687 0.06978 0.05810 1.17437 0.81414 0.75782 0.51617 0.90475 0.85976 0.85620 0.06534 0.15843 0.20345 1.17435 0.81419 0.75358 0.51635 0.90712 0.87259 0.85068 0.10008 0.18869 0.17414 1.17438 0.81414 0.72380 0.87972 0.92985 0.91602 0.77208 0.18185 0.23299 0.12884 0.51173 0.28399 0.51149 0.25844 0.51318 0.28240 0.51391 0.29362 0.50959 0.26047 0.51548 0.26260 0.51043 0.27257 0.51059 0.27856 0.51110 0.27010 0.50754 0.20948 0.50956 0.22303 0.50716 0.21545 0.50437 0.20384 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 25 26 27 Cl O O O C C C C C C C C C C H H H H H H H H H H H H H -0.069220 -0.273311 -0.214961 -0.225748 -0.349513 -0.348536 -0.290516 -0.687629 0.183026 0.172471 0.470470 -0.310435 -0.351759 -0.753666 0.204285 0.230067 0.204420 0.192473 0.229941 0.221925 0.216997 0.210850 0.218802 0.282981 0.267413 0.277382 0.291791 0.00000 3.45310582e-01 -5.60286984e-01 -1.47500914e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8777 -1.4241 -3.7491 4.1054 -74.1788 -91.7785 -93.9684 -1.8146 8.3258 2.0957 12.4631 -5.1367 -7.3265 -1.8146 8.3258 2.0957 40.9600 43.0232 -58.4630 4.1565 33.9468 -65.5904 30.3710 14.1551 -27.2750 -16.9893 -6325.7326 -424.1460 -812.4148 -255.7169 443.1408 -209.4848 45.0861 290.1234 44.5586 -1155.9388 -1315.8200 -195.1818 76.6992 99.1023 -66.6002 0 -1073.7216585 5.343E-9 5.17E-5 9.2660321,-3.8189751,-5.4470569,-1.3491355,6.1899969,1.5581268 C01 [X(C10H13Cl1O3)] 0.3453106 -0.560287 -1.4750091 @ 0.000028301 0.000028977 -0.000053487 -0.000107454 0.000068606 0.000082608 -0.000089517 -0.000051274 -0.000057876 0.000003465 -0.000023485 -0.000040687 -0.000020430 -0.000001765 -0.000046259 0.000024749 -0.000004056 0.000015951 0.000135182 0.000044873 -0.000015354 -0.000013931 -0.000003821 -0.000002773 0.000072616 0.000046784 0.000129906 -0.000000417 -0.000112534 -0.000040553 0.000071639 0.000124748 -0.000027588 -0.000125729 0.000016095 -0.000121486 0.000112506 -0.000159473 0.000061480 -0.000007673 -0.000031475 0.000065905 0.000002721 0.000009055 0.000020844 -0.000011629 -0.000006687 0.000012122 -0.000005916 -0.000004296 -0.000004522 -0.000003757 -0.000007180 0.000006032 -0.000011608 -0.000025704 0.000008301 -0.000038546 -0.000029445 -0.000007731 0.000009567 0.000007572 -0.000010832 0.000003749 0.000020288 0.000013035 -0.000010923 -0.000003259 0.000002475 0.000021955 0.000033780 0.000005215 -0.000011210 0.000015277 0.000032650 -0.000013010 0.000023533 -0.000016618 -0.000014703 0.000024866 -0.000010759 203.55819999999994 AuxInfo=1/0/N:8,6,5,13,12,7,14,11,9,10,1,4,2,3/CRV:4.3,5.3,8.3,9.3,10.3,12.1/rA:27ClOOO1CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s3;s2s4s9;s3;s9;s11s12;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000210908 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.55819999999994 0 1 AuxInfo=1/0/N:8,6,5,13,12,7,14,11,9,10,1,4,2,3/CRV:4.3,5.3,8.3,9.3,10.3,12.1/rA:27ClOOO1CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s3;s2s4s9;s3;s9;s11s12;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12978.inp" -scrdir="/scratch/" chk=000210908-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 000210908 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000270 0.000078 0.088443 0.032438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.297812e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 924.9643672269 174 400 174 57 57 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 27 27 27 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 0 0 0 203.55819999999994 AuxInfo=1/0/N:8,6,5,13,12,7,14,11,9,10,1,4,2,3/CRV:4.3,5.3,8.3,9.3,10.3,12.1/rA:27ClOOO1CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s3;s2s4s9;s3;s9;s11s12;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.881655 0.000000 3.550325 3.640968 0.000000 6.072465 2.351114 2.869976 0.000000 8.418872 2.497649 5.546881 3.387886 0.000000 9.877872 3.872509 6.979194 4.535841 1.547318 0.000000 8.154061 1.494956 4.902756 2.781036 1.534459 2.548032 0.000000 10.438285 5.062909 7.892185 5.572843 2.566318 1.544014 3.927073 0.000000 4.663834 2.340906 1.405569 2.433027 4.463598 5.937171 3.729080 6.930436 0.000000 5.804531 1.402503 2.457082 1.253179 3.242806 4.621484 2.455215 5.706132 1.470445 0.000000 2.829013 4.583783 1.407045 4.242484 6.633648 8.125785 5.983708 9.006045 2.255687 3.635299 0.000000 4.796666 2.895401 2.289743 3.758936 5.126385 6.631399 4.390022 7.597869 1.394508 2.626748 2.279288 0.000000 3.774518 4.273103 2.288311 4.669817 6.449451 7.971997 5.761984 8.875054 2.274688 3.731660 1.395806 1.435579 0.000000 1.926554 5.973308 2.453578 5.266537 7.917009 9.383118 7.317648 10.204971 3.633172 4.895835 1.471966 3.739251 2.636483 0.000000 8.407199 2.705777 5.756579 4.063603 1.107359 2.185781 2.168597 2.796839 4.584789 3.629986 6.671563 4.977574 6.301977 8.002635 0.000000 7.760821 2.756124 5.093714 2.901975 1.106322 2.182750 2.166771 2.809263 4.221245 3.013339 6.251008 5.073124 6.265219 7.420418 1.784441 0.000000 10.061206 4.183397 7.061284 4.369327 2.182491 1.108686 2.783423 2.180113 6.140211 4.717944 8.308960 7.002564 8.304730 9.495669 3.098715 2.525371 0.000000 10.574120 4.144443 7.551984 5.206675 2.185578 1.109325 2.771620 2.180876 6.393762 5.128814 8.630123 6.933796 8.333719 9.957962 2.546115 3.098474 1.777445 0.000000 8.314599 2.124560 4.952478 2.439806 2.189901 2.827576 1.105216 4.263000 3.979116 2.566213 6.163920 4.872155 6.150836 7.395061 3.096162 2.514026 2.608451 3.153263 0.000000 8.935772 2.056993 5.643672 3.764046 2.197541 2.833687 1.102754 4.262418 4.370115 3.278430 6.598675 4.772983 6.191194 7.990264 2.530978 3.099096 3.174563 2.603420 1.811416 0.000000 9.955023 5.239144 7.627157 5.338765 2.828710 2.197228 4.255395 1.105875 6.823110 5.625857 8.773710 7.606034 8.786357 9.870091 3.152858 2.619876 2.544087 3.106745 4.481263 4.826212 0.000000 10.476030 5.209155 8.086639 6.047514 2.831996 2.198403 4.248993 1.106173 7.054243 5.977348 9.080762 7.543434 8.814784 10.318526 2.609403 3.178953 3.106905 2.546137 4.821788 4.470971 1.786140 0.000000 11.497882 6.000810 8.900334 6.454822 3.530924 2.201316 4.743225 1.105162 7.943354 6.664895 10.047713 8.630834 9.928408 11.241541 3.815079 3.821701 2.525098 2.526043 4.955228 4.955899 1.787032 1.787384 0.000000 5.767380 2.760799 3.333775 4.266573 4.921729 6.378359 4.179840 7.356657 2.206840 3.027112 3.336495 1.086905 2.271438 4.775262 4.614614 5.084419 6.869372 6.529761 4.843355 4.341206 7.508028 7.198078 8.366934 0.000000 4.052574 5.158517 3.336708 5.745806 7.324711 8.849330 6.652618 9.722737 3.330355 4.763833 2.214969 2.264460 1.088159 3.052540 7.068681 7.199180 9.248265 9.149366 7.113151 6.981515 9.671528 9.577391 10.782939 2.759121 0.000000 2.437156 6.693835 3.359834 6.206305 8.770734 10.257284 8.095780 11.117011 4.377075 5.728824 2.140913 4.193911 2.881769 1.097411 8.795924 8.350085 10.404620 10.765987 8.214470 8.675919 10.834062 11.184060 12.161137 5.133686 2.921246 0.000000 2.436835 6.216862 2.602017 5.131988 8.097824 9.490610 7.451330 10.350053 3.946611 5.002134 2.147300 4.359592 3.466779 1.098105 8.327277 7.543195 9.475484 10.109195 7.365510 8.179738 9.968656 10.576553 11.345215 5.431355 4.016101 1.816970 0.000000 C10H13ClO3 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 0 0 0 203.55819999999994 AuxInfo=1/0/N:8,6,5,13,12,7,14,11,9,10,1,4,2,3/CRV:4.3,5.3,8.3,9.3,10.3,12.1/rA:27ClOOO1CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s3;s2s4s9;s3;s9;s11s12;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3666328 0.1910556 0.1812349 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= 6555 NPrTT= 32717 LenC2= 5587 LenP2D= 18131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.38D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1073.44102859117 -1073.37089191641 0.070136674766 -1073.58283588031 -0.211943963900 -1073.56002725349 0.022808626822 -1073.69253801327 -0.132510759779 -1073.71959498681 -0.027056973542 -1073.72106949381 -0.001474507003 -1073.72152587246 -0.000456378646 -1073.72154245740 -0.000016584940 -1073.72154413687 -0.000001679475 -1073.72163097303 -0.000086836161 -1073.72163113473 -0.000000161699 -1073.72163106972 0.000000065012 -1073.72163115914 -0.000000089417 -1073.72163117072 -0.000000011587 -1073.72163117134 -0.000000000612 -1073.72163117137 -0.000000000035 -1073.72163117138 -0.000000000010 -1073.72163117 18 1.069519127364e+03 -4.376182636011e+03 1.307977510249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595627. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.94D-15 1.19D-09 XBig12= 3.64D+02 1.63D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.94D-15 1.19D-09 XBig12= 1.01D+02 3.80D+00. 81 vectors produced by pass 2 Test12= 7.94D-15 1.19D-09 XBig12= 3.24D-01 8.87D-02. 81 vectors produced by pass 3 Test12= 7.94D-15 1.19D-09 XBig12= 1.74D-04 1.75D-03. 52 vectors produced by pass 4 Test12= 7.94D-15 1.19D-09 XBig12= 2.69D-08 1.11D-05. 5 vectors produced by pass 5 Test12= 7.94D-15 1.19D-09 XBig12= 1.69D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.19D-09 XBig12= 4.47D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 383 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.089 11.332 111.034 -7.269 10.472 100.174 299.304 30.507 205.796 -22.049 49.309 201.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT963S 2017-11-20T11:22:25.000+01:00 -100.68725 -18.85219 -18.80933 -18.76553 -10.04085 -9.99129 -9.98679 -9.97654 -9.95663 -9.93706 -9.93654 -9.90099 -9.89988 -9.88626 -9.16561 -6.99173 -6.97772 -6.97746 -1.04584 -1.00856 -0.93485 -0.77945 -0.75955 -0.73378 -0.71813 -0.67399 -0.64216 -0.59598 -0.57570 -0.54239 -0.52781 -0.51402 -0.48441 -0.44943 -0.43353 -0.42780 -0.41470 -0.41188 -0.40718 -0.39369 -0.38132 -0.37827 -0.37544 -0.36043 -0.35031 -0.34240 -0.33320 -0.31364 -0.30421 -0.29534 -0.28760 -0.27610 -0.25843 -0.25584 -0.25299 -0.23623 -0.23035 -0.10597 -0.05602 0.00970 0.03515 0.03842 0.06712 0.08224 0.08556 0.09189 0.11091 0.11908 0.12122 0.12658 0.13273 0.13853 0.15229 0.15337 0.16483 0.17128 0.17559 0.18160 0.18842 0.19148 0.20043 0.22108 0.22670 0.23835 0.24426 0.24904 0.25624 0.26254 0.26747 0.27390 0.28477 0.29408 0.30292 0.31410 0.32523 0.33425 0.33988 0.34308 0.35054 0.35632 0.36274 0.38078 0.39347 0.40314 0.40950 0.41696 0.43388 0.44107 0.45676 0.46987 0.48112 0.49779 0.51730 0.54556 0.58066 0.58874 0.60146 0.63454 0.67082 0.68136 0.70586 0.72740 0.73483 0.75501 0.77094 0.78902 0.81797 0.82943 0.85526 0.87535 0.88060 0.89700 0.93062 0.93801 0.95080 0.97356 1.00201 1.01095 1.01278 1.02188 1.07825 1.08025 1.10413 1.12546 1.13339 1.15771 1.17365 1.18926 1.20057 1.23124 1.28320 1.33978 1.38762 1.68676 1.70100 1.75996 5.90223 5.90552 5.92418 8.65884 22.28159 22.38697 22.47663 22.52121 22.56722 22.58099 22.61437 22.63118 22.65548 22.70534 41.48724 41.51454 41.54492 217.53027 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 25 26 27 Cl O O O C C C C C C C C C C H H H H H H H H H H H H H -0.069167 -0.273307 -0.214999 -0.225771 -0.349478 -0.348594 -0.290536 -0.687563 0.183188 0.172506 0.470471 -0.310513 -0.351861 -0.753714 0.204282 0.230041 0.204432 0.192474 0.229931 0.221920 0.216983 0.210837 0.218794 0.282997 0.267436 0.277408 0.291801 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O C C C C C C C C C C -0.069167 -0.273307 -0.214999 -0.225771 0.084845 0.048312 0.161315 -0.040949 0.183188 0.172506 0.470471 -0.027516 -0.084425 -0.184504 0.00000 -4.53463138e-01 -1.40472486e+00 -6.55572706e-01 2.00088938e+02 1.13318946e+01 1.11034139e+02 -7.26904776e+00 1.04719947e+01 1.00174083e+02 -6.3793 -0.8716 -0.0012 0.0013 0.0029 11.6281 22.8396 33.4038 47.3647 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 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|A|A|A|A|A|A|A|A|A 22.7961 33.3689 47.3624 60.3508 68.5063 104.6376 111.1235 131.4693 161.3178 200.2124 233.3355 254.7058 287.6700 320.9443 348.6542 401.8118 450.5431 502.7288 562.3973 591.4342 668.5109 705.1125 717.1727 728.8435 745.7580 807.9901 827.0467 868.4392 881.3042 901.3490 903.5215 935.4905 942.6569 945.5553 1021.5340 1032.2445 1074.3685 1076.1899 1106.5897 1116.1052 1165.1596 1210.9662 1226.7336 1229.9655 1242.7781 1272.7529 1279.7980 1289.9771 1290.1749 1345.7523 1357.5258 1369.4183 1392.1270 1438.6600 1452.8942 1471.3763 1477.2042 1477.9386 1488.8543 1506.0094 1568.2825 1645.3844 2968.9824 2976.4545 2993.1941 3014.8126 3021.2641 3053.5994 3074.5578 3076.6999 3084.5675 3101.2236 3169.3660 3227.9075 3253.1935 5.6229 4.1603 5.3529 4.5701 2.0341 3.4105 4.5796 3.2152 6.4863 3.7754 1.1454 3.9975 3.1427 6.8468 4.0116 3.0073 5.6182 5.6575 7.7470 5.4638 4.9770 5.1361 6.5959 3.6137 1.1094 1.2757 1.3273 2.3350 3.9313 1.8194 1.4036 2.4119 2.7784 2.2842 1.4991 2.8524 3.5125 2.4596 1.3851 2.5107 1.7504 1.5114 1.6273 2.2491 1.2880 1.3219 4.2327 1.0953 1.1288 1.4445 3.3167 1.3789 1.2126 1.1451 1.1112 1.0679 1.0569 1.0496 1.0886 7.1253 6.6806 10.6281 1.0587 1.0365 1.0599 1.0998 1.0577 1.1031 1.1012 1.0995 1.0575 1.1084 1.1113 1.0958 1.1032 0.0017 0.0027 0.0071 0.0098 0.0056 0.0220 0.0333 0.0327 0.0995 0.0892 0.0367 0.1528 0.1532 0.4155 0.2873 0.2861 0.6719 0.8424 1.4437 1.1261 1.3105 1.5045 1.9988 1.1310 0.3635 0.4907 0.5349 1.0376 1.7990 0.8709 0.6751 1.2436 1.4547 1.2032 0.9217 1.7907 2.3888 1.6784 0.9994 1.8427 1.4001 1.3058 1.4428 2.0047 1.1721 1.2616 4.0846 1.0739 1.1070 1.5413 3.6012 1.5235 1.3846 1.3964 1.3821 1.3621 1.3588 1.3508 1.4217 9.5215 9.6809 16.9527 5.4987 5.4100 5.5950 5.8894 5.6883 6.0600 6.1330 6.1323 5.9281 6.2809 6.5768 6.7271 6.8790 0.6291 2.5466 1.7590 0.2510 0.6485 0.6951 2.0649 2.3633 1.1920 0.6602 0.6279 3.2810 11.1141 12.5234 9.4991 3.2771 2.5410 1.5501 60.8459 2.5740 47.6610 17.2051 21.8134 5.9645 7.6345 1.5516 50.5615 6.8301 1.6755 5.7714 0.8808 34.2566 5.6240 21.8346 46.9334 10.7609 355.3938 6.5326 23.2053 2.8360 25.3208 110.9873 60.9472 78.2612 101.2368 1.4443 43.4863 3.7637 2.0639 3.6090 2.9530 1.9381 9.5468 6.0677 14.2916 0.6044 8.1620 8.9488 18.4073 55.3413 8.8459 220.6302 33.6247 31.0968 20.2225 8.7480 51.2101 6.2343 62.1793 52.0677 9.6953 32.7218 0.8061 1.4603 0.5530 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.18 -0.11 0.07 -0.01 0.11 0.00 0.02 0.04 -0.02 0.02 0.13 -0.03 -0.11 -0.02 0.00 -0.11 -0.12 0.05 0.00 0.06 0.05 -0.24 -0.23 -0.02 0.00 0.11 -0.04 0.01 0.12 -0.03 0.01 0.01 -0.03 -0.03 0.13 -0.07 -0.03 0.07 -0.06 0.03 -0.09 0.02 -0.13 -0.07 0.01 -0.16 0.04 -0.06 -0.08 -0.05 0.04 -0.04 -0.18 0.13 0.05 0.12 0.04 0.04 0.01 0.13 -0.31 -0.16 -0.11 -0.27 -0.30 -0.01 -0.24 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