Gaussian 09 GINC-KIMIK2070 CBGUSER 000187585 EM64L-G09RevD.01 12-Oct-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 373.4895159999998 0 1 AuxInfo=1/0/N:20,21,11,22,10,18,19,12,13,16,15,17,14,3,1,2,4,5,7,6,8,9/E:(1,2)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s1s14;s2s14;s18;s19;s3s20s21;s11;s11;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24571.inp" -scrdir="/scratch/" chk=000187585.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 000187585 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 35 35 35 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 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 3 3 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 5 6 7 8 9 9 10 10 10 11 11 12 13 14 14 15 16 18 19 20 20 21 21 18 19 22 12 13 15 16 17 11 14 11 12 13 23 24 16 15 18 19 17 17 20 21 22 25 22 26 1.7063 1.7065 1.7188 1.3274 1.3269 1.3286 1.3286 1.3253 1.4712 1.3791 1.4993 1.4067 1.4065 1.1066 1.1049 1.4042 1.4046 1.4062 1.4062 1.4022 1.4024 1.3961 1.3963 1.3993 1.0926 1.3991 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 9 9 9 10 10 23 4 4 10 5 5 10 9 9 18 6 6 13 7 7 12 8 8 15 1 1 14 2 2 14 18 18 22 19 19 22 3 3 20 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 12 13 13 10 23 24 23 24 24 10 16 16 10 15 15 18 19 19 13 17 17 12 17 17 15 16 16 14 20 20 14 21 21 22 25 25 22 26 26 20 21 21 114.1665 121.4978 121.5561 116.9042 103.1305 106.6719 110.0133 113.7583 113.31 109.5401 119.7263 118.2101 122.0613 119.7551 118.2198 122.0235 120.5917 119.4172 119.7507 120.1478 120.0446 119.8074 120.1655 120.0562 119.7781 120.295 120.2834 119.4215 118.8082 120.6384 120.5532 118.8234 120.6267 120.5497 118.31 120.7099 120.9797 118.3059 120.7085 120.9856 118.7376 118.7441 122.5182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 14 14 14 11 11 12 12 12 13 13 13 11 11 13 13 11 11 12 12 4 4 10 10 5 5 10 10 9 9 19 19 9 9 18 18 6 6 13 13 7 7 12 12 1 1 14 14 2 2 14 14 18 18 25 25 19 19 26 26 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 14 14 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 23 24 18 19 9 23 24 9 23 24 4 16 4 16 5 15 5 15 7 17 7 17 6 17 6 17 1 20 1 20 2 21 2 21 8 16 8 16 8 15 8 15 22 25 22 25 22 26 22 26 3 21 3 21 3 20 3 20 -160.7247 79.1623 -39.5663 87.3746 -98.2725 89.6736 -155.2042 -29.2189 -87.8957 27.2264 153.2117 2.2076 -178.3541 179.8851 -0.6766 -2.1143 178.3617 -179.7903 0.6857 -0.2521 179.916 -179.6985 0.4696 0.154 179.9808 179.685 -0.4882 -6.6531 173.1699 179.0128 -1.1643 6.7854 -173.0523 -178.8136 1.3487 -0.0335 -179.9256 -179.8604 0.2475 0.0374 179.9295 179.8695 -0.2384 -179.7629 0.4623 0.4174 -179.3573 179.3885 -0.6331 -0.7768 179.2017 -179.9671 0.1591 -0.193 179.9332 -179.854 0.0198 0.1676 -179.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 11628 NPrTT= 59124 LenC2= 9184 LenP2D= 28627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.66D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00785 0.01490 0.01966 0.02009 0.02010 0.02021 0.02034 0.02041 0.02042 0.02045 0.02049 0.02056 0.02064 0.02094 0.02106 0.02113 0.02118 0.02121 0.02167 0.02314 0.07190 0.07935 0.12184 0.13555 0.15721 0.16021 0.17304 0.22760 0.23541 0.24181 0.24682 0.24805 0.24995 0.24997 0.24999 0.25000 0.25000 0.25000 0.25000 0.25028 0.25138 0.25214 0.27235 0.28639 0.30762 0.32976 0.33199 0.33660 0.34154 0.34513 0.34636 0.35089 0.38093 0.41326 0.41490 0.42115 0.42898 0.44001 0.44704 0.45037 0.45130 0.45236 0.45971 0.46188 0.48427 0.49212 0.54214 0.58992 0.59865 0.59994 0.60552 RFO step: Lambda=-7.48866073D-08. 1 2 0.00155394 0.00000099 0.00000049 0.00000002 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 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 D59 3.42124 3.42121 3.43044 2.63089 2.63070 2.62069 2.62059 2.61679 2.84235 2.64944 2.84317 2.66707 2.66712 2.08680 2.08674 2.66034 2.66037 2.68133 2.68130 2.66238 2.66244 2.66058 2.66070 2.66122 2.06413 2.66108 2.06412 2.00026 2.12081 2.12070 2.04102 1.85509 1.89836 1.89855 1.93968 1.93975 1.93004 2.08617 2.06391 2.13308 2.08625 2.06396 2.13296 2.11758 2.11760 2.04549 2.10722 2.09301 2.08295 2.10730 2.09304 2.08284 2.09483 2.09484 2.09350 2.07248 2.07579 2.13489 2.07252 2.07569 2.13494 2.05779 2.10878 2.11661 2.05773 2.10867 2.11679 2.07383 2.07389 2.13546 -3.14037 1.05298 -1.05036 1.61051 -1.60937 1.55210 -2.66836 -0.51089 -1.54952 0.51321 2.67068 0.04895 -3.09918 -3.13088 0.00418 -0.04899 3.09930 3.13083 -0.00406 -0.00425 3.13530 -3.13939 0.00016 0.00439 -3.13537 3.13936 -0.00040 -0.07837 3.05461 3.13841 -0.01180 0.07851 -3.05459 -3.13827 0.01181 0.00198 -3.13485 -3.14142 0.00493 -0.00208 3.13475 3.14154 -0.00482 3.13938 -0.00034 0.00642 -3.13330 -3.13953 0.00027 -0.00645 3.13335 -3.14058 -0.00058 -0.00086 3.13914 3.14059 0.00059 0.00080 -3.13920 -0.00006 -0.00004 -0.00003 -0.00001 0.00003 0.00005 0.00008 0.00005 -0.00010 0.00004 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00015 -0.00012 -0.00002 0.00009 0.00016 0.00019 0.00014 -0.00020 0.00006 0.00007 -0.00002 0.00003 0.00000 0.00005 -0.00002 -0.00004 -0.00006 0.00006 -0.00003 -0.00006 0.00006 -0.00006 -0.00009 0.00001 0.00005 0.00001 0.00015 0.00011 -0.00011 0.00000 0.00003 0.00012 0.00002 -0.00006 0.00002 -0.00013 0.00001 0.00005 -0.00006 0.00001 -0.00002 0.00002 0.00005 -0.00010 0.00006 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00007 0.00004 -0.00001 -0.00002 0.00007 -0.00001 -0.00007 0.00003 0.00003 -0.00006 0.00007 -0.00009 0.00002 0.00006 -0.00002 -0.00004 0.00003 0.00003 -0.00006 -0.00102 -0.00104 -0.00097 0.00008 0.00010 -0.00074 -0.00061 -0.00080 -0.00077 -0.00064 -0.00083 -0.00011 -0.00004 -0.00008 -0.00001 0.00008 0.00009 0.00004 0.00005 0.00005 0.00001 -0.00002 -0.00006 0.00002 -0.00003 0.00001 -0.00004 -0.00005 0.00001 -0.00006 0.00000 0.00001 -0.00005 0.00003 -0.00004 0.00000 -0.00007 0.00004 -0.00003 -0.00003 0.00004 0.00000 0.00007 0.00009 -0.00004 0.00003 -0.00010 -0.00002 -0.00007 0.00004 -0.00001 -0.00009 -0.00003 0.00004 0.00010 0.00006 0.00000 0.00011 0.00004 -0.00006 -0.00006 -0.00004 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00021 0.00003 0.00007 0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00008 0.00012 -0.00004 0.00005 0.00009 0.00002 -0.00001 -0.00011 -0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00007 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00006 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00004 -0.00009 -0.00015 -0.00018 -0.00007 -0.00023 -0.00060 -0.00046 -0.00060 -0.00069 -0.00055 -0.00069 0.00017 -0.00015 0.00025 -0.00007 0.00002 -0.00004 -0.00007 -0.00012 -0.00025 -0.00009 0.00007 0.00023 -0.00009 0.00009 -0.00004 0.00014 -0.00001 -0.00013 0.00014 0.00001 -0.00010 0.00018 -0.00025 0.00002 -0.00001 0.00021 -0.00019 0.00003 0.00017 -0.00005 0.00001 -0.00021 -0.00016 0.00001 -0.00004 0.00014 0.00024 0.00014 -0.00004 -0.00013 0.00021 0.00002 0.00004 -0.00015 -0.00017 0.00001 -0.00008 0.00011 -0.00027 -0.00021 -0.00016 -0.00005 0.00011 0.00016 0.00023 0.00013 -0.00041 0.00009 0.00013 0.00000 -0.00001 0.00001 0.00006 -0.00002 -0.00005 -0.00006 0.00002 -0.00004 -0.00008 0.00006 -0.00007 -0.00010 0.00000 0.00005 0.00001 0.00017 0.00004 0.00001 -0.00004 0.00009 0.00021 0.00005 -0.00007 -0.00009 -0.00017 0.00001 0.00004 -0.00005 -0.00003 -0.00002 0.00005 -0.00002 -0.00007 0.00008 0.00001 -0.00001 0.00000 -0.00006 -0.00004 0.00010 0.00005 0.00001 -0.00005 0.00008 -0.00003 -0.00005 0.00003 0.00005 -0.00008 0.00002 -0.00010 0.00008 0.00005 0.00001 -0.00006 0.00004 -0.00002 -0.00002 -0.00111 -0.00119 -0.00115 0.00001 -0.00013 -0.00134 -0.00107 -0.00140 -0.00147 -0.00119 -0.00152 0.00006 -0.00019 0.00018 -0.00007 0.00010 0.00005 -0.00002 -0.00007 -0.00020 -0.00007 0.00005 0.00018 -0.00008 0.00006 -0.00003 0.00010 -0.00006 -0.00012 0.00008 0.00002 -0.00009 0.00012 -0.00022 -0.00001 -0.00001 0.00014 -0.00015 0.00000 0.00014 -0.00001 0.00001 -0.00014 -0.00007 -0.00003 -0.00001 0.00004 0.00021 0.00007 0.00000 -0.00014 0.00012 0.00000 0.00007 -0.00005 -0.00012 0.00001 0.00003 0.00015 3.42097 3.42100 3.43028 2.63084 2.63081 2.62085 2.62082 2.61692 2.84194 2.64953 2.84330 2.66707 2.66711 2.08681 2.08680 2.66032 2.66032 2.68127 2.68132 2.66235 2.66236 2.66065 2.66064 2.66112 2.06413 2.66113 2.06413 2.00043 2.12085 2.12072 2.04097 1.85517 1.89858 1.89860 1.93961 1.93966 1.92988 2.08619 2.06395 2.13303 2.08622 2.06394 2.13301 2.11756 2.11753 2.04557 2.10723 2.09301 2.08295 2.10725 2.09300 2.08294 2.09488 2.09485 2.09345 2.07255 2.07576 2.13484 2.07255 2.07574 2.13487 2.05781 2.10869 2.11669 2.05778 2.10868 2.11673 2.07387 2.07387 2.13545 -3.14149 1.05179 -1.05151 1.61052 -1.60950 1.55076 -2.66943 -0.51229 -1.55098 0.51202 2.66916 0.04901 -3.09937 -3.13070 0.00411 -0.04890 3.09935 3.13080 -0.00413 -0.00444 3.13523 -3.13934 0.00034 0.00432 -3.13531 3.13933 -0.00030 -0.07842 3.05449 3.13849 -0.01178 0.07842 -3.05447 -3.13849 0.01180 0.00197 -3.13471 -3.14157 0.00493 -0.00195 3.13474 3.14155 -0.00495 3.13931 -0.00037 0.00641 -3.13327 -3.13932 0.00034 -0.00645 3.13321 -3.14046 -0.00058 -0.00079 3.13909 3.14047 0.00060 0.00082 -3.13905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000018 0.005635 0.001554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.087365e-08 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 3 4 5 6 7 8 9 9 10 10 10 11 11 12 13 14 14 15 16 18 19 20 20 21 21 18 19 22 12 13 15 16 17 11 14 11 12 13 23 24 16 15 18 19 17 17 20 21 22 25 22 26 1.8104 1.8104 1.8153 1.3922 1.3921 1.3868 1.3868 1.3847 1.5041 1.402 1.5045 1.4114 1.4114 1.1043 1.1043 1.4078 1.4078 1.4189 1.4189 1.4089 1.4089 1.4079 1.408 1.4083 1.0923 1.4082 1.0923 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 A42 A43 11 11 11 12 9 9 9 10 10 23 4 4 10 5 5 10 9 9 18 6 6 13 7 7 12 8 8 15 1 1 14 2 2 14 18 18 22 19 19 22 3 3 20 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 12 13 13 10 23 24 23 24 24 10 16 16 10 15 15 18 19 19 13 17 17 12 17 17 15 16 16 14 20 20 14 21 21 22 25 25 22 26 26 20 21 21 114.6065 121.5135 121.5074 116.9417 106.2886 108.7682 108.779 111.1353 111.1394 110.5833 119.5289 118.2535 122.2165 119.5332 118.2562 122.2094 121.3282 121.3295 117.1982 120.7349 119.9207 119.3443 120.7396 119.9222 119.3381 120.0249 120.0257 119.9489 118.7441 118.9339 122.3202 118.7467 118.9283 122.3233 117.9028 120.8243 121.2728 117.899 120.8176 121.2833 118.8217 118.8252 122.353 -DE/DX = 0.0|-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 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 14 14 14 11 11 12 12 12 13 13 13 11 11 13 13 11 11 12 12 4 4 10 10 5 5 10 10 9 9 19 19 9 9 18 18 6 6 13 13 7 7 12 12 1 1 14 14 2 2 14 14 18 18 25 25 19 19 26 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 14 14 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 23 24 18 19 9 23 24 9 23 24 4 16 4 16 5 15 5 15 7 17 7 17 6 17 6 17 1 20 1 20 2 21 2 21 8 16 8 16 8 15 8 15 22 25 22 25 22 26 22 26 3 21 3 21 3 20 3 -179.9302 60.3314 -60.1814 92.2754 -92.2104 88.9288 -152.8856 -29.2719 -88.7807 29.4049 153.0186 2.8044 -177.5698 -179.3861 0.2397 -2.8072 177.5769 179.3832 -0.2327 -0.2433 179.6397 -179.8737 0.0093 0.2517 -179.6437 179.8723 -0.0231 -4.4901 175.0162 179.8176 -0.6761 4.4981 -175.0154 -179.8097 0.6769 0.1136 -179.6137 -179.9901 0.2826 -0.1192 179.6081 179.9968 -0.2759 179.8734 -0.0197 0.368 -179.5251 -179.8821 0.0153 -0.3695 179.5279 -179.9418 -0.0333 -0.0493 179.8593 179.9426 0.034 0.0457 -DE/DX = 0.0|-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|-DE/DX = 0.0|-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 0 0 373.4895159999998 AuxInfo=1/0/N:20,21,11,22,10,18,19,12,13,16,15,17,14,3,1,2,4,5,7,6,8,9/E:(1,2)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s1s14;s2s14;s18;s19;s3s20s21;s11;s11;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.355844 0.000000 5.381843 5.381960 0.000000 2.851875 6.204915 7.960660 0.000000 5.962686 4.190603 8.888146 4.725418 0.000000 7.410487 6.740354 11.193935 5.444283 2.699434 0.000000 5.239946 8.147958 10.471149 2.699405 5.444593 4.730809 0.000000 7.143819 8.372862 11.876072 4.709955 4.709996 2.735918 2.736182 0.000000 2.950488 2.925449 5.867162 3.383869 3.353358 5.364030 5.382668 6.147735 0.000000 3.980755 4.660709 8.013703 2.364876 2.364642 3.663518 3.663891 4.172858 2.326927 0.000000 3.400577 3.564724 6.697377 2.851425 2.852815 4.905139 4.904467 5.671763 1.471203 1.499323 0.000000 3.739777 5.869968 8.525116 1.327380 3.617971 4.117178 2.368985 3.639699 3.173184 1.406734 2.535899 0.000000 5.281944 4.881861 8.978068 3.618127 1.326948 2.369108 4.117923 3.640238 3.156885 1.406495 2.536415 2.397442 0.000000 2.683541 2.683950 4.493456 4.143674 4.566737 6.728959 6.448452 7.474115 1.379125 3.582026 2.393262 4.286485 4.499349 0.000000 6.167216 6.187703 10.234230 4.115703 2.344466 1.328581 3.636262 2.365859 4.368602 2.458959 3.835662 2.788642 1.404646 5.741154 0.000000 4.896798 7.001166 9.834850 2.344352 4.115974 3.636182 1.328620 2.365937 4.380359 2.459250 3.835246 1.404226 2.789348 5.573967 2.421770 0.000000 6.006704 7.138662 10.623590 3.625006 3.624998 2.365737 2.366122 1.325264 4.871682 2.847595 4.346533 2.427920 2.428431 6.198175 1.402192 1.402437 0.000000 1.706327 3.992676 3.978246 4.039262 5.733112 7.669261 6.499047 7.983226 2.419351 4.284530 3.223690 4.587708 5.426410 1.406193 6.556353 5.873565 6.748491 0.000000 3.992376 1.706530 3.978342 5.487325 4.969583 7.382819 7.740665 8.508103 2.405101 4.585562 3.303838 5.508657 5.253439 1.406217 6.564900 6.772660 7.231665 2.432553 0.000000 2.699779 4.520078 2.687950 5.318535 6.974450 9.020501 7.808949 9.371645 3.691750 5.655706 4.497096 5.962657 6.773584 2.433624 7.934598 7.247118 8.143268 1.396130 2.813871 0.000000 4.519974 2.699968 2.687908 6.496916 6.356564 8.776128 8.877834 9.826345 3.682355 5.889618 4.556504 6.703617 6.634989 2.433769 7.941847 7.999553 8.551456 2.813942 1.396323 2.453648 0.000000 3.983844 3.983877 1.718820 6.397183 7.210074 9.482994 8.879288 10.183087 4.149167 6.307788 5.011012 6.865323 7.262548 2.774643 8.515559 8.175619 8.922887 2.400021 2.400000 1.399280 1.399123 0.000000 4.349847 3.056531 6.836604 3.883952 2.548486 4.988262 5.786729 6.209434 2.079231 2.193053 1.106622 3.442873 2.737228 2.782687 4.127207 4.630149 4.905747 3.848431 3.235117 4.962324 4.500707 5.200081 0.000000 2.925116 4.182490 6.408721 2.553156 3.872781 5.774703 4.986103 6.201040 2.120856 2.186318 1.104947 2.735125 3.432264 2.544445 4.619482 4.122585 4.897548 2.939592 3.564739 4.129585 4.601085 4.801538 1.806505 0.000000 2.872796 5.612722 2.845848 5.652665 7.892543 9.808190 8.112653 9.912602 4.581662 6.372078 5.307689 6.477305 7.572905 3.427433 8.663902 7.714218 8.727409 2.168215 3.906485 1.092648 3.441604 2.173899 5.869090 4.803544 0.000000 5.612605 2.872841 2.845943 7.522131 6.907780 9.407665 9.867512 10.663055 4.568172 6.736385 5.396384 7.652258 7.352476 3.427539 8.675512 8.933240 9.392623 3.906539 2.168360 3.441654 1.092632 2.173806 5.168706 5.509465 4.340861 0.000000 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22.56784 22.60605 22.62788 22.65400 22.71836 22.76061 41.55054 52.91684 52.93674 52.95373 52.97443 53.00001 217.64985 217.82258 217.83539 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73163 -100.73071 -100.72662 -24.33052 -24.32530 -24.32506 -24.32376 -24.32345 -18.80801 -10.04121 -10.03585 -10.03583 -10.03435 -10.03432 -9.99359 -9.99057 -9.98865 -9.98847 -9.98795 -9.96774 -9.94344 -9.94336 -9.21276 -9.21206 -9.20782 -7.03832 -7.03760 -7.03327 -7.02470 -7.02400 -7.02364 -7.02288 -7.01963 -7.01900 -1.19725 -1.18988 -1.18557 -1.17605 -1.17292 -1.00564 -0.86985 -0.84956 -0.84645 -0.83878 -0.77204 -0.76075 -0.73139 -0.70028 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AuxInfo=1/0/N:20,21,11,22,10,18,19,12,13,16,15,17,14,3,1,2,4,5,7,6,8,9/E:(1,2)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s1s14;s2s14;s18;s19;s3s20s21;s11;s11;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.562538 0.000000 5.550365 5.550320 0.000000 3.622562 6.330366 8.688982 0.000000 6.328719 3.623441 8.690550 4.842584 0.000000 8.077995 6.195527 11.249218 5.580778 2.775822 0.000000 6.191674 8.081831 11.248011 2.775870 5.580749 4.840308 0.000000 8.025670 8.030367 12.333179 4.822964 4.822890 2.793514 2.793565 0.000000 3.045480 3.045555 6.040406 3.457294 3.454638 5.511271 5.512919 6.292819 0.000000 4.502976 4.504409 8.280691 2.422191 2.422179 3.731515 3.731519 4.235473 2.407366 0.000000 3.612953 3.611766 6.872200 2.885468 2.885406 4.972873 4.972919 5.739287 1.504105 1.504542 0.000000 4.489205 5.793098 9.055492 1.392210 3.686356 4.188832 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5.637687 5.094598 1.418881 6.418274 6.863225 7.195175 2.422168 0.000000 2.779628 4.631558 2.782691 5.989085 6.915728 9.243670 8.572798 9.915536 3.755328 5.935801 4.606567 6.491100 6.933616 2.476218 8.198910 7.822909 8.587516 1.407921 2.821134 0.000000 4.631663 2.779584 2.782680 6.915559 5.990407 8.574787 9.244529 9.917255 3.755407 5.936343 4.606233 6.934143 6.492248 2.476293 7.824509 8.199898 8.588980 2.821222 1.407983 2.467508 0.000000 4.082099 4.081976 1.815310 6.976068 6.977048 9.484447 9.483726 10.518153 4.225569 6.478315 5.094735 7.267016 7.267427 2.825939 8.589272 8.588882 9.177974 2.412704 2.412646 1.408256 1.408183 0.000000 4.424909 3.075777 6.781436 3.895891 2.527990 5.010826 5.821660 6.235143 2.133209 2.163616 1.104287 3.418576 2.705667 2.714368 4.097945 4.606575 4.873351 3.779123 3.142525 4.860877 4.374934 5.073299 0.000000 3.078332 4.422090 6.779749 2.527083 3.896520 5.822078 5.010414 6.235188 2.133325 2.163643 1.104256 2.705307 3.418946 2.713405 4.606805 4.097736 4.873385 3.142627 3.776897 4.374351 4.858668 5.071746 1.815556 0.000000 2.916074 5.723847 2.925118 6.413660 7.890983 10.138906 9.037409 10.608856 4.635997 6.709357 5.422894 7.100206 7.804600 3.464008 9.031562 8.421576 9.301669 2.179762 3.913424 1.092292 3.457522 2.184791 5.764702 5.029749 0.000000 5.723943 2.915866 2.925317 7.890805 6.415391 9.040365 10.140307 10.611518 4.635982 6.710040 5.422240 7.805352 7.101796 3.464012 8.423924 9.033074 9.303883 3.913504 2.179742 3.457597 1.092284 2.184829 5.029662 5.761992 4.361335 0.000000 0.4243685 0.1023722 0.0838767 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= 232 232 232 232 232 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 11628 NPrTT= 59124 LenC2= 9076 LenP2D= 28102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.66D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 232 232 232 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2450.64911777949 -2450.67862485691 -0.029507077421 -2450.84367391069 -0.165049053783 -2450.84651991053 -0.002845999836 -2450.87078032316 -0.024260412632 -2450.87159944842 -0.000819125258 -2450.87176239906 -0.000162950638 -2450.87176826376 -0.000005864706 -2450.87192185654 -0.000153592772 -2450.87192429326 -0.000002436727 -2450.87192309338 0.000001199885 -2450.87192476226 -0.000001668886 -2450.87192478467 -0.000000022409 -2450.87192478550 -0.000000000823 -2450.87192478553 -0.000000000038 -2450.87192478558 -0.000000000042 -2450.87192479 16 2.444026011260e+03 -1.026195224888e+04 3.136231036413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212138 IEndB= 212138 NGot= 402653184 MDV= 402521443 LenX= 402521443 LenY= 402457498 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.72786311e-01 -6.36874960e-02 -7.78708793e-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 25 26 17 17 17 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.025168859 -0.039526560 0.005223416 0.016982652 0.046818754 -0.003543408 -0.046443825 -0.007117955 0.001069185 -0.025467074 -0.043939927 -0.011254620 -0.018214025 0.051424466 -0.008370903 0.030107662 0.040680875 0.008903911 0.018394951 -0.047407063 0.007773312 0.048494602 -0.006672013 0.016717149 0.004030138 -0.000838968 0.010413491 0.007210916 -0.000239893 -0.008496278 0.004604394 0.004793390 -0.003633455 0.024211206 0.038516821 0.005982097 0.012866262 -0.044100657 0.005235193 -0.006072870 0.002322474 0.004369542 -0.025655083 -0.032232198 -0.006940044 -0.016351490 0.038224381 -0.005850765 -0.041981342 0.005802532 -0.014689659 -0.024247419 0.027419767 -0.002035921 -0.014734661 -0.034606689 0.002732261 -0.003225494 -0.006009355 -0.000101085 -0.004732982 0.005457998 -0.000650884 0.026991588 0.004041917 -0.000427552 0.005432530 -0.001405275 -0.002267653 0.003285304 -0.001253864 0.000160377 -0.000266858 -0.000144013 -0.000118075 -0.000387941 -0.000008948 -0.000199634 0.051424466 0.021010066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2450.90576748579 -2450.90584654444 -0.000079058656 -2450.90584399078 0.000002553659 -2450.90584407124 -0.000000080455 -2450.90618004155 -0.000335970312 -2450.90618508297 -0.000005041422 -2450.90618460908 0.000000473890 -2450.90618517590 -0.000000566819 -2450.90618518596 -0.000000010056 -2450.90618518609 -0.000000000128 -2450.90618518615 -0.000000000065 -2450.90618518619 -0.000000000034 -2450.90618519 12 2.442362704674e+03 -1.013786705825e+04 3.075155281684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212138 IEndB= 212138 NGot= 402653184 MDV= 402521443 LenX= 402521443 LenY= 402457498 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731885 -100.731868 -100.729074 -24.330388 -24.326314 -24.326297 -24.324135 -24.324130 -18.816050 -10.055913 -10.050127 -10.050087 -10.049789 -10.049780 -10.009399 -10.003801 -10.003772 -10.002764 -9.997562 -9.984730 -9.956741 -9.956724 -9.210645 -9.210615 -9.208015 -7.036817 -7.036800 -7.034061 -7.022670 -7.022651 -7.021897 -7.021878 -7.019918 -7.019515 -1.171481 -1.164058 -1.159611 -1.152027 -1.149895 -0.994142 -0.863868 -0.855967 -0.820047 -0.815421 -0.773263 -0.764231 -0.744506 -0.706296 -0.703793 -0.670555 -0.625750 -0.612732 -0.587012 -0.570914 -0.556420 -0.550904 -0.526573 -0.513785 -0.506778 -0.498719 -0.491023 -0.480748 -0.480160 -0.462440 -0.449920 -0.444493 -0.437485 -0.431208 -0.423906 -0.416406 -0.412292 -0.408120 -0.402428 -0.388260 -0.386075 -0.385086 -0.373827 -0.373160 -0.370350 -0.354560 -0.348542 -0.340122 -0.334265 -0.326598 -0.297291 -0.296023 -0.287879 -0.285283 -0.272503 -0.262286 -0.259767 -0.250736 -0.241815 -0.103894 -0.085556 -0.082788 -0.080927 -0.075814 -0.073948 -0.019526 -0.015804 -0.008146 0.017228 0.021221 0.053194 0.072125 0.075585 0.095584 0.095881 0.109744 0.122963 0.124103 0.136661 0.141369 0.174847 0.181579 0.202887 0.210659 0.210805 0.214361 0.227798 0.237981 0.245407 0.249080 0.258288 0.265892 0.273029 0.293373 0.296081 0.304846 0.316367 0.320952 0.323715 0.326200 0.327965 0.335801 0.339498 0.347669 0.347733 0.354892 0.361907 0.367544 0.369457 0.376390 0.383289 0.387210 0.387385 0.409713 0.415341 0.421194 0.434570 0.473928 0.481159 0.489565 0.494144 0.501489 0.508718 0.513263 0.525986 0.526497 0.530702 0.577764 0.579660 0.592716 0.608393 0.627758 0.645650 0.676178 0.676791 0.680774 0.704626 0.716205 0.744260 0.747484 0.754226 0.780248 0.799570 0.806898 0.812278 0.817838 0.839989 0.854223 0.863663 0.879504 0.879531 0.881421 0.903233 0.915842 0.924992 0.950524 0.951873 0.967452 0.973561 0.999711 1.010618 1.017750 1.032788 1.047422 1.051444 1.052266 1.060843 1.096447 1.113067 1.116937 1.127664 1.160694 1.167005 1.211700 1.246112 1.316570 1.338277 1.346745 1.743164 1.809155 1.870750 1.898434 1.938604 1.982959 5.845537 5.858607 5.860704 5.878990 5.880731 5.881415 5.892872 5.903708 5.917953 8.693820 8.835487 8.845823 22.160107 22.221102 22.435938 22.445801 22.472345 22.524224 22.533952 22.552112 22.591697 22.609579 22.630166 22.699504 22.733334 41.534315 52.900173 52.928729 52.945908 52.961255 52.980487 217.579674 217.747910 217.757121 137.016884 137.016886 137.016878 37.167387 37.167405 37.167438 37.167244 37.167368 29.116711 15.955881 15.953618 15.957509 15.955276 15.956364 15.955601 15.954243 15.956637 15.956622 15.958109 15.953201 15.953138 15.954875 21.398494 21.398448 21.398178 20.478928 20.478930 20.478814 20.497828 20.497830 20.498500 20.498503 20.497818 20.497899 3.529604 3.590001 3.660414 3.746197 3.795297 2.481312 1.746206 1.872314 2.533897 2.591370 2.042204 2.575203 2.193200 2.080105 2.113774 2.040056 2.216163 2.048082 1.847503 1.919434 1.571219 2.641357 2.934226 1.547906 2.773853 2.636520 1.682040 2.253594 1.728841 1.922848 1.738494 2.358265 1.973329 2.467087 1.658592 1.523573 2.968406 3.063241 1.468719 3.221819 2.088008 3.264945 1.845982 3.215948 2.738301 2.991275 1.946621 1.752507 2.464834 2.148904 2.410574 2.426795 2.438745 2.272940 2.046473 2.311548 2.299374 1.811124 1.904741 2.003802 2.118527 1.598435 2.261449 2.643082 2.627306 2.795896 2.763293 2.863976 2.337977 2.864528 2.046098 3.430616 2.512811 2.875064 1.826224 1.555693 1.463152 1.871847 1.651610 1.619068 1.726686 1.261577 2.344185 1.314755 1.817407 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6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22400 0.97493 1.00986 1.09440 0.92640 1.79844 1.78623 1.80242 0.22725 0.22851 0.22762 0.87265 0.71428 0.91591 0.85225 0.63010 0.96349 0.74385 1.22400 0.97493 1.00986 1.09439 0.92640 1.79850 1.78617 1.80242 0.22725 0.22852 0.22762 0.87334 0.71360 0.91591 0.85320 0.62914 0.96351 0.74384 1.22401 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AuxInfo=1/0/N:20,21,11,22,10,18,19,12,13,16,15,17,14,3,1,2,4,5,7,6,8,9/E:(1,2)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s1s14;s2s14;s18;s19;s3s20s21;s11;s11;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000187585 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H4Cl3F5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.4895159999998 0 1 AuxInfo=1/0/N:20,21,11,22,10,18,19,12,13,16,15,17,14,3,1,2,4,5,7,6,8,9/E:(1,2)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s1s14;s2s14;s18;s19;s3s20s21;s11;s11;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25131.inp" -scrdir="/scratch/" chk=000187585-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 000187585 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 35 35 35 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 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 3 3 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000122 0.000037 0.005052 0.001694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.227572e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2169.4428509502 252 580 252 93 93 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 26 26 26 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 0 373.4895159999998 AuxInfo=1/0/N:20,21,11,22,10,18,19,12,13,16,15,17,14,3,1,2,4,5,7,6,8,9/E:(1,2)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s1s14;s2s14;s18;s19;s3s20s21;s11;s11;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.562537 0.000000 5.550366 5.550320 0.000000 3.622562 6.330366 8.688983 0.000000 6.328719 3.623441 8.690551 4.842585 0.000000 8.077996 6.195527 11.249219 5.580779 2.775822 0.000000 6.191674 8.081831 11.248011 2.775870 5.580749 4.840308 0.000000 8.025670 8.030367 12.333179 4.822964 4.822890 2.793515 2.793565 0.000000 3.045480 3.045554 6.040407 3.457295 3.454637 5.511271 5.512920 6.292819 0.000000 4.502976 4.504408 8.280691 2.422191 2.422179 3.731516 3.731520 4.235474 2.407365 0.000000 3.612953 3.611765 6.872201 2.885468 2.885406 4.972873 4.972920 5.739287 1.504105 1.504541 0.000000 4.489204 5.793097 9.055492 1.392210 3.686355 4.188832 2.429142 3.698530 3.250329 1.411352 2.544680 0.000000 5.790726 4.491374 9.056182 3.686424 1.392108 2.429145 4.188906 3.698568 3.248891 1.411377 2.544627 2.406021 0.000000 2.785980 2.785987 4.641242 4.475190 4.474506 6.790734 6.791177 7.692684 1.402023 3.700220 2.446249 4.527120 4.526739 0.000000 6.814173 5.736496 10.388383 4.194001 2.403228 1.386812 3.705618 2.419681 4.464192 2.468210 3.848163 2.802028 1.407808 5.809283 0.000000 5.732902 6.817746 10.387734 2.403268 4.194026 3.705663 1.386758 2.419717 4.465232 2.468257 3.848229 1.407792 2.802156 5.809557 2.439637 0.000000 6.784856 6.788924 10.993084 3.691415 3.691376 2.420192 2.420190 1.384748 4.959842 2.850726 4.354621 2.431154 2.431220 6.352846 1.408874 1.408904 0.000000 1.810444 4.092814 4.085621 4.643895 5.770155 7.959599 7.185522 8.517479 2.459188 4.582642 3.334929 5.093701 5.636732 1.418900 6.861800 6.416816 7.193542 0.000000 4.092801 1.810428 4.085630 5.770704 4.644450 7.187111 7.961098 8.519365 2.459187 4.583236 3.334369 5.637686 5.094598 1.418881 6.418274 6.863225 7.195175 2.422167 0.000000 2.779628 4.631558 2.782690 5.989086 6.915729 9.243671 8.572799 9.915537 3.755329 5.935802 4.606568 6.491100 6.933617 2.476218 8.198910 7.822910 8.587516 1.407922 2.821134 0.000000 4.631663 2.779584 2.782680 6.915560 5.990407 8.574787 9.244530 9.917255 3.755407 5.936343 4.606233 6.934143 6.492248 2.476293 7.824508 8.199898 8.588980 2.821222 1.407983 2.467507 0.000000 4.082099 4.081976 1.815311 6.976068 6.977048 9.484447 9.483726 10.518153 4.225569 6.478314 5.094735 7.267015 7.267427 2.825938 8.589271 8.588881 9.177974 2.412704 2.412646 1.408255 1.408183 0.000000 4.424909 3.075777 6.781437 3.895891 2.527990 5.010826 5.821661 6.235144 2.133209 2.163615 1.104286 3.418575 2.705667 2.714368 4.097945 4.606574 4.873351 3.779122 3.142526 4.860877 4.374934 5.073299 0.000000 3.078331 4.422090 6.779750 2.527083 3.896520 5.822078 5.010415 6.235188 2.133325 2.163643 1.104256 2.705307 3.418946 2.713405 4.606805 4.097735 4.873385 3.142626 3.776897 4.374351 4.858668 5.071745 1.815556 0.000000 2.916073 5.723846 2.925118 6.413660 7.890983 10.138906 9.037409 10.608856 4.635997 6.709356 5.422894 7.100205 7.804600 3.464007 9.031561 8.421575 9.301669 2.179762 3.913424 1.092291 3.457522 2.184791 5.764702 5.029748 0.000000 5.723943 2.915866 2.925317 7.890805 6.415392 9.040366 10.140308 10.611518 4.635982 6.710039 5.422240 7.805352 7.101797 3.464012 8.423924 9.033074 9.303884 3.913504 2.179741 3.457597 1.092284 2.184829 5.029663 5.761993 4.361335 0.000000 C13H4Cl3F5O 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 0 373.4895159999998 AuxInfo=1/0/N:20,21,11,22,10,18,19,12,13,16,15,17,14,3,1,2,4,5,7,6,8,9/E:(1,2)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s1s14;s2s14;s18;s19;s3s20s21;s11;s11;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4243686 0.1023722 0.0838767 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= 11628 NPrTT= 59124 LenC2= 9076 LenP2D= 28102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.66D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 232 232 232 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2450.70244576527 -2450.71418102562 -0.011735260347 -2450.87798936879 -0.163808343169 -2450.88192629473 -0.003936925941 -2450.90516222021 -0.023235925479 -2450.90570319539 -0.000540975183 -2450.90584638054 -0.000143185156 -2450.90585410288 -0.000007722334 -2450.90617856719 -0.000324464309 -2450.90618330634 -0.000004739154 -2450.90618093594 0.000002370405 -2450.90618397799 -0.000003042052 -2450.90618404508 -0.000000067088 -2450.90618404577 -0.000000000691 -2450.90618404579 -0.000000000018 -2450.90618404588 -0.000000000092 -2450.90618405 16 2.442362700885e+03 -1.013786697775e+04 3.075155241870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212542 IEndB= 212542 NGot= 402653184 MDV= 402521039 LenX= 402521039 LenY= 402457094 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 81 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.83D-14 1.23D-09 XBig12= 4.88D+02 9.05D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.83D-14 1.23D-09 XBig12= 1.18D+02 2.57D+00. 78 vectors produced by pass 2 Test12= 1.83D-14 1.23D-09 XBig12= 1.53D+00 1.72D-01. 78 vectors produced by pass 3 Test12= 1.83D-14 1.23D-09 XBig12= 2.19D-03 7.05D-03. 78 vectors produced by pass 4 Test12= 1.83D-14 1.23D-09 XBig12= 6.43D-07 9.23D-05. 31 vectors produced by pass 5 Test12= 1.83D-14 1.23D-09 XBig12= 1.45D-10 1.19D-06. 3 vectors produced by pass 6 Test12= 1.83D-14 1.23D-09 XBig12= 5.18D-14 1.98D-08. 2 vectors produced by pass 7 Test12= 1.83D-14 1.23D-09 XBig12= 2.75D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 426 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.819 0.013 194.386 12.652 0.017 74.410 449.504 0.050 427.756 38.493 -0.002 117.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2399.700S 2017-10-12T01:54:20.000+02:00 -100.73188 -100.73187 -100.72907 -24.33039 -24.32631 -24.32630 -24.32414 -24.32413 -18.81605 -10.05591 -10.05013 -10.05009 -10.04979 -10.04978 -10.00940 -10.00380 -10.00377 -10.00276 -9.99756 -9.98473 -9.95674 -9.95672 -9.21064 -9.21061 -9.20802 -7.03682 -7.03680 -7.03406 -7.02267 -7.02265 -7.02190 -7.02188 -7.01992 -7.01952 -1.17148 -1.16406 -1.15961 -1.15203 -1.14989 -0.99414 -0.86387 -0.85597 -0.82005 -0.81542 -0.77326 -0.76423 -0.74451 -0.70630 -0.70379 -0.67056 -0.62575 -0.61273 -0.58701 -0.57091 -0.55642 -0.55090 -0.52657 -0.51379 -0.50678 -0.49872 -0.49102 -0.48075 -0.48016 -0.46244 -0.44992 -0.44449 -0.43749 -0.43121 -0.42391 -0.41641 -0.41229 -0.40812 -0.40243 -0.38826 -0.38607 -0.38509 -0.37383 -0.37316 -0.37035 -0.35456 -0.34854 -0.34012 -0.33427 -0.32660 -0.29729 -0.29602 -0.28788 -0.28528 -0.27250 -0.26229 -0.25977 -0.25074 -0.24182 -0.10389 -0.08556 -0.08279 -0.08093 -0.07581 -0.07395 -0.01953 -0.01580 -0.00815 0.01723 0.02122 0.05319 0.07212 0.07558 0.09558 0.09588 0.10974 0.12296 0.12410 0.13666 0.14137 0.17485 0.18158 0.20289 0.21066 0.21081 0.21436 0.22780 0.23798 0.24540 0.24908 0.25829 0.26589 0.27303 0.29337 0.29608 0.30485 0.31637 0.32095 0.32372 0.32620 0.32796 0.33580 0.33950 0.34767 0.34773 0.35489 0.36191 0.36754 0.36946 0.37639 0.38329 0.38721 0.38739 0.40971 0.41534 0.42119 0.43457 0.47393 0.48116 0.48957 0.49414 0.50149 0.50872 0.51326 0.52599 0.52650 0.53070 0.57776 0.57966 0.59272 0.60839 0.62776 0.64565 0.67618 0.67679 0.68077 0.70463 0.71621 0.74426 0.74748 0.75423 0.78025 0.79957 0.80690 0.81228 0.81784 0.83999 0.85422 0.86366 0.87950 0.87953 0.88142 0.90323 0.91584 0.92499 0.95052 0.95187 0.96745 0.97356 0.99971 1.01062 1.01775 1.03279 1.04742 1.05144 1.05227 1.06084 1.09645 1.11307 1.11694 1.12766 1.16069 1.16700 1.21170 1.24611 1.31657 1.33828 1.34674 1.74316 1.80915 1.87075 1.89843 1.93860 1.98296 5.84554 5.85861 5.86070 5.87899 5.88073 5.88141 5.89287 5.90371 5.91795 8.69382 8.83549 8.84582 22.16011 22.22110 22.43594 22.44580 22.47234 22.52422 22.53395 22.55211 22.59170 22.60958 22.63017 22.69950 22.73333 41.53431 52.90017 52.92873 52.94591 52.96125 52.98049 217.57967 217.74791 217.75712 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 Cl Cl Cl F F F F F O C C C C C C C C C C C C C H H H H 0.007403 0.007389 -0.023240 -0.146686 -0.146596 -0.142933 -0.142903 -0.139129 -0.263671 0.257291 -0.392098 0.128812 0.129317 0.571638 0.068790 0.068874 0.123405 -0.246948 -0.246928 -0.225930 -0.225995 -0.090399 0.248016 0.248051 0.287231 0.287240 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 15 16 17 18 19 20 21 22 Cl Cl Cl F F F F F O C C C C C C C C C C C C C 0.007403 0.007389 -0.023240 -0.146686 -0.146596 -0.142933 -0.142903 -0.139129 -0.263671 0.257291 0.103969 0.128812 0.129317 0.571638 0.068790 0.068874 0.123405 -0.246948 -0.246928 0.061301 0.061244 -0.090399 0.00000 7.72347009e-01 1.83348637e-04 8.26876066e-01 2.65819097e+02 1.26375107e-02 1.94385660e+02 1.26519572e+01 1.67788972e-02 7.44100563e+01 -9.7953 -3.5452 -3.0530 0.0015 0.0018 0.0023 7.7883 21.3370 25.7580 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 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 5.0694 21.1580 25.7561 34.5583 55.6478 108.8847 121.1507 126.4535 149.2056 174.0093 174.7229 186.8521 194.4122 220.1226 244.1293 256.7340 257.9405 277.8015 287.0029 308.1704 332.3019 348.8554 371.5743 395.2831 405.7687 407.6226 426.5740 461.0568 504.0265 536.2571 538.9950 556.2077 590.9905 625.1171 632.0381 689.1074 696.4309 731.0068 750.8265 754.5317 823.3704 852.0631 859.6387 880.4827 890.5863 931.1674 1018.1320 1044.5251 1073.7049 1090.8564 1105.7492 1179.4745 1207.4290 1213.1172 1240.5009 1339.6140 1354.0846 1370.6089 1371.2934 1393.2418 1423.7290 1458.2401 1468.9893 1471.5534 1551.0545 1571.2534 1608.3040 1626.5412 3014.5593 3081.0680 3186.6039 3187.9516 15.1075 13.3093 19.1828 12.1086 17.9819 18.2984 18.5668 14.6838 13.3594 23.2300 11.0913 19.8622 4.9146 12.7420 4.0358 13.3158 18.5112 5.1873 15.3711 14.1013 12.2234 31.2265 12.6193 10.8787 10.0280 7.9961 14.6565 13.3803 5.0498 12.7604 7.1626 4.8660 6.1948 10.5282 12.1599 8.8289 5.6916 8.8686 11.7967 11.2591 8.8748 1.4257 1.3655 4.9792 9.5933 8.9201 2.2367 3.6112 8.7607 8.5263 2.7221 1.5109 1.1262 3.7804 8.3667 5.7606 1.3395 4.6171 8.8814 10.4911 3.0945 9.5688 10.0331 1.1326 9.6106 7.9953 10.6945 11.9186 1.0562 1.1099 1.0932 1.0940 0.0002 0.0035 0.0075 0.0085 0.0328 0.1278 0.1606 0.1383 0.1752 0.4144 0.1995 0.4086 0.1094 0.3638 0.1417 0.5171 0.7256 0.2359 0.7460 0.7890 0.7953 2.2391 1.0265 1.0015 0.9728 0.7828 1.5713 1.6758 0.7558 2.1620 1.2260 0.8869 1.2748 2.4240 2.8620 2.4702 1.6264 2.7922 3.9182 3.7767 3.5449 0.6098 0.5945 2.2743 4.4830 4.5570 1.3660 2.3214 5.9506 5.9779 1.9610 1.2384 0.9674 3.2779 7.5858 6.0908 1.4471 5.1103 9.8399 11.9984 3.6957 11.9885 12.7562 1.4451 13.6224 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