Gaussian 09 GINC-KIMIK2021 CBGUSER 000066577 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 269.06189999999987 0 1 AuxInfo=1/0/N:18,16,15,12,11,14,10,17,13,6,5,7,8,9,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:27ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4s5;s4s6;s1s5s6;s5;s7;s6;s3s10;s8;s11s13;s12;s2s14s16;s3;s10;s11;s12;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9575.inp" -scrdir="/scratch/" chk=000066577.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066577 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R28 R29 1 2 3 3 4 4 5 5 5 6 6 6 7 8 10 10 11 11 12 12 13 14 14 15 16 16 18 18 18 9 17 13 18 7 8 7 9 10 8 9 12 11 14 13 19 15 20 16 21 15 17 22 23 17 24 25 26 27 1.7536 1.7208 1.3599 1.4274 1.347 1.3471 1.4051 1.3986 1.4056 1.4052 1.3986 1.4058 1.3925 1.3923 1.3916 1.0865 1.397 1.0886 1.3917 1.086 1.389 1.397 1.0895 1.0848 1.3889 1.0866 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 7 9 8 8 9 4 4 5 4 4 6 1 1 5 5 5 13 7 7 15 6 6 16 3 3 10 8 8 17 11 11 13 12 12 17 2 2 14 3 3 3 25 25 26 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 9 10 10 9 12 12 5 11 11 6 14 14 5 6 6 13 19 19 15 20 20 16 21 21 10 15 15 17 22 22 13 23 23 17 24 24 14 16 16 25 26 27 26 27 27 117.1139 120.0894 117.7713 120.4541 121.7746 117.7794 120.4421 121.7785 121.9034 120.0598 118.0368 121.8898 120.0656 118.0447 119.7587 119.6746 120.5667 120.3834 122.4804 117.1362 121.6557 119.6991 118.6452 120.3829 122.8387 116.7784 120.295 120.2036 119.5014 121.6596 118.9308 119.4096 119.9686 116.128 123.9034 119.5024 119.4492 121.0484 120.0102 120.0214 119.9684 111.5269 111.5295 107.1744 112.2398 107.0104 107.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 18 18 13 13 13 8 8 7 7 9 9 10 10 7 7 10 10 7 7 9 9 9 9 12 12 8 8 12 12 8 8 9 9 4 4 5 5 4 4 6 6 5 5 19 19 7 7 20 20 6 6 21 21 3 3 10 10 8 8 22 22 12 12 24 24 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 13 13 18 18 18 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 10 15 25 26 27 5 11 6 14 4 11 4 11 1 6 1 6 13 19 13 19 4 14 4 14 1 5 1 5 16 21 16 21 15 20 15 20 17 22 17 22 3 15 3 15 13 23 13 23 17 24 17 24 11 23 11 23 2 16 2 16 2 14 2 14 179.9183 -0.0082 63.2025 -63.1674 -179.9852 0.0052 -179.9908 -0.0092 179.9902 -0.0008 179.9953 -179.996 0.0001 -179.9421 0.0004 0.0529 179.9955 0.0 -179.9729 -179.995 0.0322 0.0086 -179.9908 179.995 -0.0044 179.9385 -0.0041 -0.0477 -179.9903 0.0094 179.9971 179.9953 -0.017 179.9912 -0.0091 -0.005 179.9948 -179.9998 -0.0082 -0.0004 179.9912 -179.9224 0.0047 0.0519 179.979 0.0098 179.9945 -179.99 -0.0052 -0.0095 -179.9954 -179.9979 0.0162 179.9177 -0.0658 -0.0094 -179.9929 179.9696 0.0003 -0.022 -179.9913 -179.9646 0.0047 0.021 179.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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= 9045 NPrTT= 45553 LenC2= 7713 LenP2D= 25188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.25D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01329 0.02058 0.02060 0.02067 0.02071 0.02105 0.02107 0.02107 0.02130 0.02135 0.02154 0.02156 0.02159 0.02166 0.02184 0.02184 0.02199 0.02202 0.02218 0.02220 0.02222 0.02306 0.09937 0.10731 0.13007 0.15652 0.16000 0.16000 0.16000 0.16000 0.16014 0.16057 0.16177 0.19042 0.22365 0.22456 0.23592 0.24102 0.24347 0.24689 0.24872 0.25000 0.25000 0.25007 0.25142 0.27413 0.31631 0.33373 0.34079 0.34204 0.34371 0.34882 0.34973 0.35213 0.35248 0.35274 0.36099 0.38503 0.39944 0.41799 0.41900 0.42196 0.44373 0.44899 0.45129 0.45481 0.45679 0.45928 0.46587 0.46962 0.47397 0.49915 0.53172 0.55113 0.56840 RFO step: Lambda=-2.11851388D-06. 1 2 0.00082201 0.00000047 0.00000037 0.00000010 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 R28 R29 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 D59 D60 D61 D62 D63 D64 D65 3.45141 3.44131 2.64429 2.77192 2.58425 2.58352 2.77581 2.68366 2.69811 2.77348 2.67285 2.71916 2.71601 2.72115 2.63963 2.06506 2.62446 2.06711 2.62646 2.06706 2.72492 2.61552 2.06468 2.06681 2.70901 2.06650 2.09196 2.09196 2.07737 2.06882 2.06101 2.02179 2.08395 2.17744 2.03494 2.07127 2.17697 2.16284 2.05939 2.06096 2.15250 2.05394 2.07674 2.07242 2.07747 2.13329 2.10202 2.10196 2.07921 2.12091 2.03990 2.12237 2.11311 2.07630 2.09377 2.02176 2.15426 2.10716 2.08654 2.05387 2.14278 2.09138 2.08978 2.10203 2.08286 2.11146 2.08887 2.09228 2.05506 2.13585 1.94522 1.94522 1.82891 1.91673 1.91289 1.91289 3.14147 -0.00016 1.07425 -1.07395 -3.14144 0.00000 3.14159 0.00000 -3.14159 0.00000 -3.14158 3.14158 0.00000 3.14158 0.00000 0.00000 -3.14159 0.00000 3.14158 3.14158 -0.00002 0.00000 3.14159 3.14159 0.00000 -3.14158 0.00000 0.00001 -3.14159 0.00000 -3.14158 -3.14159 0.00001 3.14159 0.00002 -0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 3.14156 0.00001 -0.00002 -3.14158 0.00001 -3.14157 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14157 0.00002 -0.00001 3.14157 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00029 0.00009 -0.00028 0.00009 -0.00011 -0.00035 -0.00030 -0.00008 0.00002 -0.00027 -0.00001 -0.00008 -0.00020 -0.00007 0.00003 0.00002 0.00019 -0.00003 0.00011 -0.00001 -0.00036 0.00006 -0.00001 0.00008 -0.00021 0.00000 -0.00008 -0.00008 0.00012 -0.00032 0.00017 -0.00002 0.00003 -0.00002 -0.00005 0.00016 -0.00011 -0.00009 0.00003 0.00006 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00009 0.00009 0.00000 -0.00004 0.00011 -0.00006 -0.00012 0.00011 0.00001 0.00011 -0.00017 0.00006 -0.00008 0.00009 0.00000 -0.00002 -0.00010 0.00012 -0.00004 0.00001 0.00003 -0.00007 -0.00003 0.00010 -0.00008 -0.00008 0.00005 0.00013 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 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 0.00000 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 0.00104 0.00090 0.00007 0.00034 -0.00018 -0.00027 -0.00052 -0.00041 -0.00016 -0.00052 -0.00043 -0.00005 -0.00027 0.00002 -0.00019 -0.00010 -0.00011 0.00000 -0.00007 -0.00008 -0.00031 -0.00028 -0.00010 -0.00013 -0.00032 -0.00021 -0.00020 -0.00020 -0.00014 -0.00089 0.00036 -0.00026 -0.00002 0.00028 -0.00029 0.00024 0.00005 -0.00021 0.00004 0.00018 -0.00016 0.00016 0.00001 -0.00037 -0.00019 0.00056 -0.00012 -0.00004 0.00016 -0.00009 -0.00022 0.00031 -0.00009 -0.00024 0.00033 0.00033 -0.00047 0.00015 -0.00041 -0.00011 0.00052 -0.00010 0.00014 -0.00005 -0.00036 0.00053 -0.00018 -0.00006 -0.00055 0.00061 -0.00024 -0.00024 -0.00047 0.00069 0.00011 0.00011 0.00002 0.00001 0.00026 -0.00028 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 -0.00032 -0.00044 0.00015 -0.00010 -0.00052 -0.00036 0.00013 0.00017 -0.00030 0.00031 -0.00017 -0.00030 -0.00019 0.00023 0.00012 0.00054 -0.00009 0.00033 0.00003 -0.00052 0.00035 0.00004 0.00025 -0.00024 0.00016 -0.00013 -0.00013 0.00047 -0.00002 0.00034 0.00017 0.00015 -0.00032 -0.00001 0.00052 -0.00051 -0.00024 0.00014 0.00010 -0.00003 0.00011 -0.00009 0.00018 0.00006 -0.00023 -0.00022 0.00046 -0.00023 -0.00016 0.00083 -0.00067 -0.00050 0.00080 -0.00030 0.00001 -0.00006 0.00005 -0.00013 0.00060 -0.00047 0.00008 -0.00096 0.00088 0.00016 -0.00042 0.00026 -0.00028 0.00024 0.00004 -0.00029 -0.00028 0.00072 0.00055 -0.00036 -0.00036 -0.00002 0.00004 0.00011 -0.00019 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00003 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00139 0.00058 -0.00037 0.00049 -0.00029 -0.00079 -0.00089 -0.00028 0.00001 -0.00082 -0.00012 -0.00022 -0.00057 -0.00017 0.00004 0.00002 0.00042 -0.00008 0.00025 -0.00005 -0.00082 0.00007 -0.00005 0.00012 -0.00056 -0.00004 -0.00033 -0.00033 0.00033 -0.00091 0.00070 -0.00009 0.00013 -0.00004 -0.00029 0.00076 -0.00046 -0.00045 0.00018 0.00028 -0.00019 0.00027 -0.00008 -0.00019 -0.00014 0.00033 -0.00035 0.00042 -0.00008 -0.00025 0.00061 -0.00037 -0.00059 0.00056 0.00004 0.00034 -0.00054 0.00020 -0.00054 0.00049 0.00005 -0.00002 -0.00081 0.00083 -0.00020 0.00012 0.00008 -0.00034 -0.00031 0.00065 -0.00053 -0.00052 0.00025 0.00124 -0.00025 -0.00025 0.00000 0.00004 0.00037 -0.00047 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 3.45280 3.44189 2.64392 2.77241 2.58396 2.58273 2.77492 2.68337 2.69812 2.77266 2.67273 2.71894 2.71544 2.72098 2.63967 2.06508 2.62489 2.06703 2.62671 2.06700 2.72409 2.61559 2.06463 2.06693 2.70845 2.06646 2.09163 2.09163 2.07770 2.06792 2.06171 2.02170 2.08408 2.17740 2.03465 2.07203 2.17651 2.16239 2.05956 2.06123 2.15231 2.05422 2.07666 2.07223 2.07734 2.13362 2.10167 2.10238 2.07914 2.12066 2.04051 2.12201 2.11252 2.07686 2.09380 2.02210 2.15373 2.10736 2.08600 2.05436 2.14282 2.09136 2.08896 2.10287 2.08266 2.11158 2.08894 2.09194 2.05475 2.13650 1.94469 1.94469 1.82916 1.91797 1.91264 1.91264 3.14147 -0.00012 1.07462 -1.07442 -3.14149 0.00000 -3.14159 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14159 -0.00001 0.00000 3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00001 0.00000 -3.14158 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000365 0.000092 0.004385 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.001958e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 5 5 6 6 6 7 8 10 10 11 11 12 12 13 14 14 15 16 16 18 18 18 9 17 13 18 7 8 7 9 10 8 9 12 11 14 13 19 15 20 16 21 15 17 22 23 17 24 25 26 27 1.8264 1.8211 1.3993 1.4668 1.3675 1.3671 1.4689 1.4201 1.4278 1.4677 1.4144 1.4389 1.4372 1.44 1.3968 1.0928 1.3888 1.0939 1.3899 1.0938 1.442 1.3841 1.0926 1.0937 1.4335 1.0935 1.107 1.107 1.0993 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 13 7 7 7 9 8 8 9 4 4 5 4 4 6 1 1 5 5 5 13 7 7 15 6 6 16 3 3 10 8 8 17 11 11 13 12 12 17 2 2 14 3 3 3 25 25 26 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 9 10 10 9 12 12 5 11 11 6 14 14 5 6 6 13 19 19 15 20 20 16 21 21 10 15 15 17 22 22 13 23 23 17 24 24 14 16 16 25 26 27 26 27 27 118.5348 118.0871 115.8403 119.4014 124.7583 116.5934 118.6753 124.7313 123.9216 117.9943 118.0841 123.3292 117.6824 118.9884 118.7411 119.0305 122.2284 120.4366 120.4332 119.1301 121.5192 116.8777 121.6031 121.0724 118.9634 119.9642 115.8382 123.4302 120.7316 119.55 117.6779 122.7721 119.827 119.7354 120.4376 119.3389 120.978 119.6832 119.8787 117.7463 122.375 111.4528 111.4528 104.7888 109.8208 109.6004 109.6005 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D59 D60 D61 D62 D63 D64 18 18 13 13 13 8 8 7 7 9 9 10 10 7 7 10 10 7 7 9 9 9 9 12 12 8 8 12 12 8 8 9 9 4 4 5 5 4 4 6 6 5 5 19 19 7 7 20 20 6 6 21 21 3 3 10 10 8 8 22 22 12 12 24 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 13 13 18 18 18 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 10 15 25 26 27 5 11 6 14 4 11 4 11 1 6 1 6 13 19 13 19 4 14 4 14 1 5 1 5 16 21 16 21 15 20 15 20 17 22 17 22 3 15 3 15 13 23 13 23 17 24 17 24 11 23 11 23 2 16 2 16 2 14 2 179.9928 -0.0094 61.5502 -61.533 -179.9914 0.0 -180.0004 0.0 180.0001 0.0001 -179.9995 -180.0005 -0.0001 -180.0005 -0.0002 0.0 180.0004 0.0001 179.9995 179.9995 -0.0011 -0.0002 -180.0002 179.9999 -0.0002 180.0006 0.0002 0.0005 -179.9998 0.0001 -179.9995 -179.9999 0.0005 -180.0 0.001 -0.0004 -179.9994 180.0001 -0.0002 0.0002 -180.0001 -180.0018 0.0003 -0.0013 180.0009 0.0009 180.0012 179.9998 0.0001 0.0001 180.0003 179.9996 -0.0002 -179.9985 0.0012 -0.0008 -180.0012 -180.0006 0.0 -0.0003 180.0002 180.0004 -0.0001 0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.06189999999987 AuxInfo=1/0/N:18,16,15,12,11,14,10,17,13,6,5,7,8,9,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:27ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4s5;s4s6;s1s5s6;s5;s7;s6;s3s10;s8;s11s13;s12;s2s14s16;s3;s10;s11;s12;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.969505 0.000000 5.176334 10.330823 0.000000 4.523850 5.074447 5.528319 0.000000 2.732424 6.703682 3.670561 2.406044 0.000000 2.731251 4.507427 6.080041 2.406039 2.429364 0.000000 4.024521 6.304362 4.181599 1.346971 1.405086 2.764847 0.000000 4.023879 4.010942 6.329276 1.347080 2.765037 1.405154 2.334167 0.000000 1.753624 5.905641 4.836263 2.770227 1.398634 1.398601 2.400373 2.400506 0.000000 3.026983 8.097764 2.386487 3.681374 1.405647 3.725474 2.439716 4.170108 2.450003 0.000000 5.129703 7.444650 3.656347 2.373258 2.398454 4.157285 1.392480 3.608036 3.665406 2.772108 0.000000 3.025002 3.988969 7.285754 3.681439 3.725620 1.405764 4.170031 2.439730 2.450123 4.899921 5.562508 0.000000 4.415245 9.005371 1.359905 4.168458 2.427190 4.856316 2.821697 4.996183 3.716120 1.391631 2.412354 6.133714 0.000000 5.128506 2.705074 7.698683 2.373284 4.157319 2.398477 3.607912 1.392323 3.665410 5.562429 4.746315 2.772074 6.355004 0.000000 5.297937 8.716999 2.383066 3.658958 2.786572 5.026768 2.435686 4.769748 4.184962 2.401988 1.397028 6.408880 1.388956 6.012384 0.000000 4.413289 2.698488 8.501903 4.168483 4.856458 2.427334 4.996077 2.821612 3.716256 6.133724 6.355042 1.391688 7.282933 2.412261 7.375824 0.000000 5.296263 1.720814 8.680879 3.658967 5.026843 2.786671 4.769613 2.435550 4.185027 6.408826 6.012374 2.402002 7.375784 1.396977 7.204977 1.388902 0.000000 6.573141 11.286729 1.427422 6.300413 4.804285 7.232232 4.994785 7.281986 6.080933 3.670017 4.106933 8.509600 2.378294 8.600166 2.710124 9.657498 9.696267 0.000000 2.619543 8.626148 2.581526 4.588922 2.190097 4.131033 3.438630 4.859341 2.739176 1.086477 3.857909 5.091871 2.120451 6.233280 3.368203 6.424847 6.908896 4.000462 0.000000 6.113384 7.483831 4.523878 2.615821 3.390829 4.796047 2.150859 3.959783 4.547174 3.860535 1.088628 6.173160 3.389102 4.864321 2.143580 6.780449 6.222076 4.714375 4.946033 0.000000 2.624009 4.814603 7.456858 4.591900 4.136918 2.193456 4.863795 3.440441 2.745181 5.098312 6.238098 1.085984 6.431075 3.857162 6.914520 2.116130 3.365125 8.767611 5.057239 6.959675 0.000000 6.107347 2.844558 8.127548 2.602903 4.785607 3.386525 3.946945 2.143147 4.540147 6.162108 4.850223 3.861499 6.767796 1.089459 6.208267 3.395112 2.152480 8.885445 6.945718 4.720952 4.946399 0.000000 6.364182 9.557041 2.692238 4.485497 3.868942 6.063204 3.383924 5.691307 5.266544 3.411352 2.112607 7.456195 2.187859 6.858737 1.084755 8.373883 8.112483 2.412014 4.294822 2.396674 7.990069 6.930235 0.000000 4.988240 2.865369 9.424008 5.255118 5.822868 3.408007 6.057318 3.908199 4.592554 7.040199 7.425834 2.145839 8.246581 3.404722 8.412912 1.086648 2.160249 10.624873 7.225316 7.866611 2.415333 4.301309 9.425524 0.000000 6.964450 11.297847 2.093957 6.285856 5.023385 7.404066 5.040450 7.337094 6.336578 4.031296 4.037565 8.713498 2.718369 8.608390 2.720437 9.802279 9.754294 1.095317 4.482111 4.510192 9.039230 8.818673 2.231297 10.793200 0.000000 6.963467 11.295897 2.094011 6.284078 5.021939 7.402221 5.038891 7.335205 6.334964 4.030400 4.036392 8.711625 2.718174 8.606425 2.720101 9.800286 9.752271 1.095346 4.481256 4.509025 9.037421 8.816764 2.231811 10.791216 1.818701 0.000000 7.148186 12.267348 2.039421 7.331782 5.676882 8.100129 6.007594 8.256437 6.874467 4.425367 5.185904 9.323139 3.272788 9.597875 3.789519 10.526005 10.647739 1.094873 4.528905 5.809164 9.489040 9.927703 3.490074 11.459048 1.760718 1.760779 0.000000 0.8550701 0.1712280 0.1427946 -9.97713 -9.96825 -9.95973 -9.94968 -9.94702 -9.93344 -9.93272 -9.92367 -9.92140 -9.92062 -9.91591 -9.91464 -9.90998 -9.20442 -9.19446 -7.02965 -7.01977 -7.01667 -7.01572 -7.00645 -7.00566 -1.00837 -0.89648 -0.83751 -0.83276 -0.80120 -0.77163 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0.72871 0.73527 0.74311 0.77620 0.78496 0.79506 0.80106 0.83536 0.85906 0.86404 0.90755 0.92900 0.95568 0.97047 0.98223 0.99780 1.01153 1.01412 1.03556 1.05304 1.05556 1.08495 1.09467 1.11746 1.11848 1.13039 1.16736 1.18693 1.21530 1.27148 1.27847 1.33613 1.36527 1.44452 1.46683 1.50859 1.81270 5.86476 5.86799 5.89881 5.90002 5.90123 5.96789 8.85683 8.91523 22.23288 22.42462 22.48297 22.51124 22.55687 22.56999 22.58309 22.62579 22.68107 22.70782 22.72471 22.76188 22.80169 22.82441 31.58144 41.55820 217.77405 217.84074 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 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5.689601 0.000000 4.536716 9.176170 1.399299 4.223753 2.451595 4.931783 2.857503 5.050240 3.780890 1.396831 2.449524 6.266904 0.000000 5.305346 2.782653 7.820349 2.402440 4.270915 2.505191 3.652479 1.439969 3.768948 5.694895 4.806064 2.855976 6.446759 0.000000 5.460628 8.855922 2.502104 3.686192 2.857001 5.115992 2.466068 4.810181 4.274217 2.467580 1.388806 6.542681 1.441963 6.073389 0.000000 4.535532 2.793219 8.618626 4.228261 4.943665 2.463040 5.051384 2.862154 3.782835 6.265682 6.447834 1.389862 7.390668 2.468919 7.473575 0.000000 5.433820 1.821062 8.771849 3.665469 5.099458 2.834970 4.784842 2.440291 4.247075 6.514044 6.052153 2.437059 7.444371 1.384073 7.248247 1.433547 0.000000 6.704598 11.570357 1.466836 6.483810 4.914300 7.395406 5.159129 7.450634 6.212605 3.717363 4.283940 8.719364 2.463861 8.808764 2.895659 9.854488 9.871226 0.000000 2.713022 8.841044 2.556887 4.685871 2.193938 4.207105 3.498577 4.944796 2.799963 1.092782 3.939043 5.240837 2.152075 6.371451 3.452464 6.559855 7.022359 4.021277 0.000000 6.255265 7.540766 4.665536 2.584088 3.470156 4.851478 2.164197 3.947750 4.609905 3.940064 1.093870 6.244345 3.455724 4.848900 2.171986 6.809814 6.190141 4.963783 5.032702 0.000000 2.695899 4.948791 7.555727 4.672699 4.195664 2.188910 4.924890 3.490388 2.782031 5.217049 6.347119 1.093839 6.540122 3.949809 7.031930 2.155652 3.433704 8.934410 5.177252 7.020131 0.000000 6.269829 2.957341 8.213116 2.594021 4.873958 3.483900 3.958176 2.174588 4.624560 6.257256 4.861630 3.948371 6.815663 1.092584 6.216543 3.472591 2.178651 9.060580 7.048638 4.656303 5.042208 0.000000 6.521119 9.732914 2.776057 4.555712 3.950682 6.178965 3.453520 5.770029 5.367784 3.455207 2.152152 7.611832 2.207567 6.957918 1.093707 8.500024 8.190527 2.573918 4.349931 2.504566 8.122228 6.982108 0.000000 5.144400 2.899382 9.571704 5.320823 5.933695 3.460351 6.128858 3.955287 4.687807 7.205152 7.533527 2.166136 8.385186 3.444963 8.533845 1.093546 2.191691 10.846562 7.401106 7.903034 2.499066 4.362199 9.570765 0.000000 7.124429 11.595036 2.136555 6.477940 5.152756 7.588858 5.214287 7.520337 6.489010 4.094039 4.212488 8.943533 2.796131 8.828548 2.886865 10.018185 9.943789 1.107019 4.524134 4.762026 9.228575 9.003254 2.375728 11.032180 0.000000 7.124257 11.594832 2.136554 6.477760 5.152584 7.588664 5.214116 7.520144 6.488827 4.093891 4.212342 8.943334 2.796011 8.828351 2.886753 10.017980 9.943585 1.107018 4.524005 4.761898 9.228382 9.003063 2.375695 11.031973 1.811645 0.000000 7.186455 12.505219 2.045301 7.482823 5.726542 8.198125 6.135954 8.378863 6.936979 4.413859 5.349010 9.464151 3.330260 9.765612 3.966120 10.660254 10.773086 1.099296 4.475143 6.059096 9.578809 10.072040 3.668041 11.616956 1.802889 1.802889 0.000000 0.7994162 0.1648217 0.1367703 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= 200 200 200 200 200 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 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= 9045 NPrTT= 45553 LenC2= 7670 LenP2D= 24871. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 214 RedAO= T EigKep= 3.84D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1587.60365468759 -1587.59559796191 0.008056725681 -1587.31954670512 0.276051256788 -1587.66813036749 -0.348583662369 -1587.85560662337 -0.187476255877 -1587.89459794711 -0.038991323746 -1587.90504537192 -0.010447424810 -1587.90595338538 -0.000908013459 -1587.90606128849 -0.000107903106 -1587.90609617359 -0.000034885104 -1587.90610224177 -0.000006068175 -1587.90635244974 -0.000250207971 -1587.90635238077 0.000000068966 -1587.90635256305 -0.000000182281 -1587.90635287058 -0.000000307531 -1587.90635288435 -0.000000013764 -1587.90635288633 -0.000000001985 -1587.90635288661 -0.000000000276 -1587.90635288669 -0.000000000082 -1587.90635288668 0.000000000013 -1587.90635289 20 1.583581865437e+03 -6.582844155065e+03 1.990579494426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39065663e+00 3.45737295e-02 -8.36990122e-04 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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003846211 -0.028064614 -0.000009731 -0.040337182 0.017877738 0.000002407 0.009848173 -0.031316189 0.000031001 -0.005092421 0.034366323 0.000015130 0.012900504 -0.038529524 0.000017067 0.009693789 -0.039517962 -0.000002059 -0.021935321 0.012173990 -0.000016065 0.013144956 0.012836206 -0.000031861 -0.004025513 0.011186445 0.000039707 0.023445606 -0.009248251 0.000011403 0.032463622 0.021602056 0.000026615 -0.028592899 -0.007100650 -0.000027654 -0.010794077 -0.012467541 -0.000096600 -0.037065221 0.020178274 -0.000001758 -0.025476371 0.044843779 0.000013396 0.004387509 -0.032473370 0.000006561 0.040948789 0.018335347 0.000020598 0.021280597 0.000304323 -0.000018310 -0.002401696 -0.004717896 0.000000550 -0.004589823 0.002785449 0.000001717 0.005816832 -0.004090551 0.000005958 0.002191112 0.003269676 -0.000001210 0.005741667 0.000296924 0.000005773 -0.005129450 -0.002001906 -0.000005851 -0.000971014 0.007759018 0.003822895 -0.000988352 0.007742953 -0.003805033 0.001689976 -0.006030044 -0.000004648 0.044843779 0.016140482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1587.93482458704 -1587.93485493834 -0.000030351296 -1587.93485046229 0.000004476048 -1587.93485821918 -0.000007756888 -1587.93485847651 -0.000000257331 -1587.93485850409 -0.000000027581 -1587.93485851184 -0.000000007758 -1587.93485851343 -0.000000001584 -1587.93485851365 -0.000000000225 -1587.93485851363 0.000000000023 -1587.93485851365 -0.000000000024 -1587.93485851 11 1.582094332383e+03 -6.516479821461e+03 1.958335048319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.720865 -100.708995 -18.809289 -14.009558 -9.987999 -9.985948 -9.978423 -9.965075 -9.963831 -9.960371 -9.947488 -9.947413 -9.933830 -9.932514 -9.931115 -9.926174 -9.925744 -9.918124 -9.199860 -9.187996 -7.025386 -7.013762 -7.012122 -7.011532 -7.000112 -6.999596 -0.985442 -0.885572 -0.817432 -0.814251 -0.787327 -0.760356 -0.722917 -0.711690 -0.691122 -0.686390 -0.644084 -0.613808 -0.579756 -0.561075 -0.551253 -0.514104 -0.505099 -0.474727 -0.462871 -0.451045 -0.434199 -0.427967 -0.413137 -0.406905 -0.403547 -0.398064 -0.394971 -0.383880 -0.380087 -0.358384 -0.352371 -0.341633 -0.336282 -0.335178 -0.328621 -0.296337 -0.295327 -0.285448 -0.275302 -0.273997 -0.264476 -0.239411 -0.229453 -0.221015 -0.193526 -0.118318 -0.063738 -0.051107 -0.029844 -0.022900 -0.019528 0.000780 0.029112 0.077647 0.077745 0.091386 0.107658 0.125053 0.130935 0.139935 0.141176 0.143874 0.153494 0.156208 0.158315 0.164626 0.182125 0.189634 0.202933 0.205848 0.217494 0.218019 0.239218 0.244701 0.252251 0.262921 0.270953 0.271639 0.282531 0.288659 0.298461 0.298691 0.303555 0.315586 0.322596 0.327729 0.331754 0.336325 0.343455 0.355630 0.356464 0.367322 0.370376 0.374598 0.376124 0.385139 0.397570 0.401660 0.409839 0.415055 0.416145 0.429500 0.447169 0.453105 0.453366 0.467133 0.468573 0.487619 0.492031 0.508548 0.513872 0.550443 0.558425 0.576120 0.591276 0.595357 0.602157 0.628962 0.641614 0.649602 0.664186 0.678060 0.691364 0.693289 0.709879 0.714483 0.731112 0.743051 0.773581 0.776460 0.789235 0.798859 0.827646 0.849762 0.853332 0.889184 0.916782 0.942825 0.959589 0.971354 0.987353 0.998373 1.001689 1.025415 1.032460 1.053060 1.073822 1.099955 1.103906 1.114786 1.125971 1.154217 1.178784 1.204088 1.251873 1.265696 1.322782 1.352290 1.422280 1.449055 1.497282 1.777862 5.866965 5.869926 5.901873 5.904463 5.905764 5.954676 8.804103 8.871236 22.226166 22.414093 22.472991 22.498441 22.541256 22.546861 22.581364 22.612126 22.657276 22.686288 22.710366 22.737965 22.754558 22.779417 31.564760 41.543005 217.706398 217.784500 137.016807 137.016882 29.116375 22.045190 15.954378 15.956594 15.956273 15.958265 15.953588 15.953488 15.952779 15.953077 15.954529 15.954261 15.954362 15.953790 15.953080 15.952943 21.398235 21.398112 20.479480 20.479063 20.497355 20.497401 20.497476 20.497708 2.541014 1.783725 2.068604 2.141551 1.829290 2.289810 2.172547 1.679813 1.906538 1.745178 1.746270 1.669866 1.800933 1.551916 1.625026 1.557255 1.469598 1.593342 1.623651 1.370199 1.570762 1.165843 1.595268 1.403395 1.426093 1.013578 1.498793 1.494817 1.765799 1.078795 1.672441 1.551196 1.453216 1.714518 1.457038 1.744240 2.111326 2.403065 1.697881 2.400740 1.597757 1.660681 1.502602 1.932408 1.667297 1.587722 1.632497 1.484408 2.778730 1.620148 2.697924 1.802469 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-0.45338 -0.47933 -0.00011 1.09471 -0.80463 -0.99482 -1.70128 -0.38980 0.35869 -0.34381 0.08358 0.28576 -1.29075 0.29007 0.29074 0.70717 -0.06109 0.15276 0.00589 -0.34461 0.00000 0.00000 -0.00497 -0.01942 0.00519 0.01297 -0.00874 0.02519 -0.03713 -0.01160 -0.02680 -0.11602 0.01643 -0.00021 0.01165 -0.02836 0.00719 -0.00768 -0.04343 -0.04373 0.03320 0.02304 0.00696 -0.00950 -0.00194 0.00506 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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 1.22401 0.97495 1.00940 1.09217 0.92206 1.80304 1.78231 1.80203 0.22705 0.22894 0.22768 0.92899 0.66250 0.91058 0.95327 0.57878 0.96257 0.74384 1.22402 0.97465 1.01026 1.08918 0.92728 1.78513 1.80002 1.80232 0.22864 0.22744 0.22789 0.69958 0.88947 0.91194 0.62214 0.90320 0.97770 1.13233 0.85936 0.94555 0.90133 0.95620 1.16682 1.30651 0.14745 0.36721 0.47660 1.15976 0.83023 0.88517 0.78264 0.92633 1.15188 0.84273 -0.10942 0.26879 0.28361 1.17432 0.81380 0.75400 0.39117 0.92446 0.90165 0.79149 -0.21751 -0.24258 0.21341 1.17431 0.81382 0.75369 0.40102 0.91735 0.90750 0.79575 -0.21766 -0.21844 0.20961 1.17437 0.81380 0.76541 0.40936 0.89290 0.90169 0.78658 0.05332 0.11887 0.21905 1.17438 0.81379 0.76509 0.41143 0.90563 0.88626 0.78670 -0.00454 0.13596 0.22063 1.17447 0.81369 0.73572 0.81288 0.95921 0.74793 0.82273 0.05039 -0.02566 0.26424 1.17427 0.81402 0.74252 0.58130 0.89594 0.95076 0.80153 0.08554 0.20379 0.24431 1.17439 0.81396 0.75481 0.56116 0.91468 0.94947 0.74412 0.00283 0.16662 0.22101 1.17437 0.81402 0.75268 0.55085 0.90606 0.95214 0.75819 0.02015 0.18065 0.23855 1.17447 0.81396 0.77605 0.33273 0.79584 0.92919 0.80139 -0.06407 -0.08943 0.20209 1.17436 0.81397 0.75303 0.54232 0.89709 0.95732 0.76888 -0.00692 0.16302 0.21278 1.17434 0.81407 0.74935 0.55944 0.94679 0.90267 0.77899 0.09415 0.05207 0.27237 1.17439 0.81405 0.75376 0.54159 0.95162 0.89801 0.76286 0.12396 -0.01876 0.22983 1.17450 0.81395 0.74931 0.67674 0.79396 0.91682 0.82165 -0.04427 -0.03926 0.25587 1.17435 0.81431 0.74874 0.68944 0.78465 0.88417 0.96634 0.12216 0.16675 0.18543 0.50710 0.21379 0.51123 0.21972 0.51072 0.22883 0.50716 0.20089 0.51473 0.23459 0.51098 0.22950 0.51162 0.26389 0.51162 0.26389 0.51235 0.23610 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 Cl O N C C C C C C C C C C C C C C H H H H H H H H H -0.034165 -0.044719 -0.259355 -0.021718 0.495782 0.463043 -0.135353 -0.095348 -0.355608 -0.493958 -0.303049 -0.347659 0.327775 -0.275837 -0.344239 -0.231302 -0.119273 -0.536334 0.279111 0.269056 0.260448 0.291952 0.250682 0.259526 0.224495 0.224495 0.251553 0.00000 1.61470144e+00 1.58098178e-01 -2.02811204e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1042 0.4018 -0.0005 4.1238 -97.9358 -114.9863 -121.3094 15.9176 -0.0018 -0.0005 13.4747 -3.5758 -9.8989 15.9176 -0.0018 -0.0005 297.1822 38.6281 0.0596 31.8379 25.7981 -0.0063 36.8394 12.5763 0.0197 -0.0039 -6881.1705 -1600.9159 -136.7673 460.8229 0.2336 147.6228 -0.1155 0.3527 -0.1350 -1483.9268 -1347.5621 -315.2640 -0.0546 0.1136 34.7825 0 -1587.9348585 3.503E-9 1.717E-4 10.0181058,-2.6585423,-7.3595635,11.8343164,-0.0013555,-0.0003415 C01 [X(C14H9Cl2N1O1)] 1.6147014 0.1580982 -0.0002028 @ 0.000038796 -0.000293164 0.000000181 -0.000081316 0.000040951 -0.000000249 -0.000288209 -0.000015845 -0.000002139 -0.000158237 -0.000432442 -0.000000158 -0.000138890 0.000321206 -0.000000748 -0.000255730 0.000376022 -0.000000166 0.000224031 -0.000072360 -0.000000944 0.000233777 0.000009330 0.000000136 0.000010623 0.000341362 0.000000028 -0.000064343 -0.000104880 0.000000350 -0.000451013 0.000023582 0.000001382 0.000310923 -0.000194689 0.000000169 0.000080547 0.000271135 0.000003299 0.000120240 0.000125673 0.000000304 0.000366826 -0.000548015 -0.000001252 -0.000176162 0.000292787 0.000000069 0.000170365 -0.000368400 0.000000409 -0.000038903 0.000425613 0.000000754 0.000044276 -0.000006586 -0.000000265 0.000083141 -0.000007395 -0.000000251 -0.000045943 0.000001464 -0.000000217 -0.000044816 -0.000013250 -0.000000076 -0.000009118 0.000131729 -0.000000199 0.000003817 -0.000016421 -0.000000105 -0.000023145 -0.000123313 -0.000007255 -0.000022544 -0.000123188 0.000006674 0.000111008 -0.000040905 0.000000269 269.06189999999987 AuxInfo=1/0/N:18,16,15,12,11,14,10,17,13,6,5,7,8,9,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:27ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4s5;s4s6;s1s5s6;s5;s7;s6;s3s10;s8;s11s13;s12;s2s14s16;s3;s10;s11;s12;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000066577 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H9Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.06189999999987 0 1 AuxInfo=1/0/N:18,16,15,12,11,14,10,17,13,6,5,7,8,9,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:27ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4s5;s4s6;s1s5s6;s5;s7;s6;s3s10;s8;s11s13;s12;s2s14s16;s3;s10;s11;s12;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14791.inp" -scrdir="/scratch/" chk=000066577-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066577 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000507 0.000168 0.008202 0.001998 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.848754e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1388.1156204762 214 492 214 71 71 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 0 269.06189999999987 AuxInfo=1/0/N:18,16,15,12,11,14,10,17,13,6,5,7,8,9,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:27ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4s5;s4s6;s1s5s6;s5;s7;s6;s3s10;s8;s11s13;s12;s2s14s16;s3;s10;s11;s12;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.193457 0.000000 5.251965 10.527353 0.000000 4.681045 5.181322 5.622337 0.000000 2.801240 6.883825 3.695267 2.503951 0.000000 2.800634 4.655395 6.157900 2.495605 2.481882 0.000000 4.145088 6.425405 4.255438 1.367525 1.468893 2.817464 0.000000 4.148784 4.126375 6.408765 1.367140 2.830950 1.467663 2.345135 0.000000 1.826408 6.068065 4.892504 2.854637 1.420130 1.414413 2.448031 2.452175 0.000000 3.141705 8.306549 2.369158 3.776296 1.427778 3.813823 2.501077 4.255428 2.523348 0.000000 5.293108 7.580936 3.749728 2.404358 2.492202 4.254700 1.437250 3.652439 3.758366 2.846539 0.000000 3.147910 4.092232 7.419209 3.774475 3.825213 1.438916 4.252671 2.500245 2.527862 5.050297 5.689601 0.000000 4.536716 9.176170 1.399298 4.223753 2.451595 4.931782 2.857503 5.050241 3.780890 1.396831 2.449524 6.266905 0.000000 5.305346 2.782653 7.820349 2.402441 4.270915 2.505191 3.652478 1.439969 3.768948 5.694896 4.806064 2.855977 6.446759 0.000000 5.460628 8.855922 2.502103 3.686192 2.857001 5.115992 2.466069 4.810181 4.274217 2.467579 1.388807 6.542681 1.441963 6.073389 0.000000 4.535533 2.793218 8.618626 4.228261 4.943666 2.463041 5.051383 2.862154 3.782835 6.265683 6.447834 1.389862 7.390668 2.468919 7.473575 0.000000 5.433819 1.821062 8.771848 3.665469 5.099458 2.834970 4.784841 2.440290 4.247075 6.514044 6.052152 2.437058 7.444371 1.384073 7.248247 1.433546 0.000000 6.704597 11.570356 1.466836 6.483810 4.914300 7.395406 5.159130 7.450635 6.212605 3.717363 4.283941 8.719364 2.463861 8.808765 2.895659 9.854488 9.871226 0.000000 2.713021 8.841044 2.556887 4.685871 2.193938 4.207105 3.498577 4.944797 2.799963 1.092782 3.939044 5.240837 2.152074 6.371452 3.452464 6.559855 7.022359 4.021277 0.000000 6.255265 7.540766 4.665535 2.584088 3.470155 4.851478 2.164198 3.947750 4.609905 3.940063 1.093869 6.244345 3.455724 4.848900 2.171986 6.809814 6.190141 4.963783 5.032702 0.000000 2.695900 4.948790 7.555727 4.672699 4.195665 2.188910 4.924890 3.490388 2.782031 5.217049 6.347119 1.093838 6.540122 3.949809 7.031931 2.155652 3.433704 8.934410 5.177252 7.020131 0.000000 6.269829 2.957340 8.213116 2.594022 4.873958 3.483900 3.958176 2.174588 4.624561 6.257256 4.861630 3.948371 6.815663 1.092584 6.216543 3.472590 2.178651 9.060580 7.048638 4.656304 5.042208 0.000000 6.521119 9.732914 2.776056 4.555712 3.950682 6.178965 3.453521 5.770029 5.367784 3.455207 2.152152 7.611832 2.207568 6.957918 1.093707 8.500024 8.190527 2.573918 4.349931 2.504566 8.122229 6.982109 0.000000 5.144400 2.899382 9.571704 5.320823 5.933695 3.460351 6.128857 3.955286 4.687807 7.205151 7.533527 2.166136 8.385186 3.444963 8.533845 1.093546 2.191691 10.846561 7.401106 7.903034 2.499065 4.362199 9.570765 0.000000 7.124429 11.595036 2.136555 6.477940 5.152756 7.588858 5.214288 7.520337 6.489010 4.094040 4.212489 8.943533 2.796132 8.828548 2.886865 10.018185 9.943789 1.107020 4.524134 4.762025 9.228576 9.003254 2.375728 11.032180 0.000000 7.124257 11.594831 2.136554 6.477760 5.152584 7.588664 5.214116 7.520144 6.488827 4.093892 4.212343 8.943334 2.796011 8.828351 2.886752 10.017980 9.943585 1.107018 4.524005 4.761898 9.228383 9.003063 2.375694 11.031973 1.811645 0.000000 7.186454 12.505219 2.045301 7.482823 5.726542 8.198125 6.135955 8.378863 6.936979 4.413860 5.349011 9.464151 3.330261 9.765613 3.966119 10.660254 10.773086 1.099296 4.475143 6.059096 9.578810 10.072041 3.668042 11.616956 1.802890 1.802890 0.000000 C14H9Cl2NO 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 0 269.06189999999987 AuxInfo=1/0/N:18,16,15,12,11,14,10,17,13,6,5,7,8,9,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:27ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4s5;s4s6;s1s5s6;s5;s7;s6;s3s10;s8;s11s13;s12;s2s14s16;s3;s10;s11;s12;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7994163 0.1648217 0.1367703 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= 9045 NPrTT= 45553 LenC2= 7670 LenP2D= 24871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.84D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1587.68440916631 -1587.47542247591 0.208986690399 -1587.62904669461 -0.153624218694 -1587.68324994228 -0.054203247671 -1587.91717065286 -0.233920710582 -1587.92857503413 -0.011404381271 -1587.93406130128 -0.005486267150 -1587.93471792705 -0.000656625766 -1587.93477273562 -0.000054808570 -1587.93478289565 -0.000010160025 -1587.93478432067 -0.000001425025 -1587.93490153205 -0.000117211382 -1587.93490174445 -0.000000212398 -1587.93490153623 0.000000208223 -1587.93490182730 -0.000000291072 -1587.93490182981 -0.000000002512 -1587.93490182995 -0.000000000142 -1587.93490183004 -0.000000000092 -1587.93490183009 -0.000000000045 -1587.93490183 19 1.582094216521e+03 -6.516479748596e+03 1.958335009769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603882. 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= 23005 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= 1.21D-14 1.19D-09 XBig12= 1.33D+03 2.24D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.21D-14 1.19D-09 XBig12= 2.42D+02 2.38D+00. 81 vectors produced by pass 2 Test12= 1.21D-14 1.19D-09 XBig12= 1.71D+00 1.91D-01. 81 vectors produced by pass 3 Test12= 1.21D-14 1.19D-09 XBig12= 1.81D-03 6.53D-03. 74 vectors produced by pass 4 Test12= 1.21D-14 1.19D-09 XBig12= 6.89D-07 7.55D-05. 19 vectors produced by pass 5 Test12= 1.21D-14 1.19D-09 XBig12= 7.11D-11 8.07D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.19D-09 XBig12= 6.67D-15 9.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 419 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.117 -13.781 189.572 0.028 0.016 71.180 773.973 -37.740 465.847 0.057 0.048 107.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1697.700S 2017-05-30T18:28:44.000+02:00 -100.72087 -100.70898 -18.80929 -14.00956 -9.98800 -9.98596 -9.97842 -9.96508 -9.96384 -9.96038 -9.94749 -9.94742 -9.93383 -9.93253 -9.93111 -9.92618 -9.92574 -9.91813 -9.19986 -9.18798 -7.02539 -7.01375 -7.01212 -7.01153 -7.00010 -6.99958 -0.98544 -0.88557 -0.81743 -0.81425 -0.78733 -0.76035 -0.72292 -0.71169 -0.69112 -0.68639 -0.64408 -0.61381 -0.57976 -0.56108 -0.55126 -0.51411 -0.50510 -0.47473 -0.46287 -0.45105 -0.43420 -0.42797 -0.41314 -0.40691 -0.40355 -0.39807 -0.39497 -0.38388 -0.38009 -0.35839 -0.35237 -0.34163 -0.33628 -0.33518 -0.32862 -0.29634 -0.29533 -0.28545 -0.27530 -0.27400 -0.26448 -0.23941 -0.22945 -0.22102 -0.19352 -0.11832 -0.06374 -0.05111 -0.02985 -0.02291 -0.01953 0.00078 0.02911 0.07765 0.07774 0.09136 0.10765 0.12505 0.13093 0.13993 0.14116 0.14386 0.15348 0.15621 0.15830 0.16461 0.18212 0.18963 0.20292 0.20584 0.21749 0.21802 0.23919 0.24463 0.25224 0.26292 0.27095 0.27157 0.28254 0.28866 0.29847 0.29867 0.30355 0.31555 0.32258 0.32773 0.33173 0.33631 0.34344 0.35557 0.35644 0.36731 0.37037 0.37459 0.37612 0.38515 0.39755 0.40165 0.40982 0.41502 0.41615 0.42950 0.44716 0.45311 0.45338 0.46714 0.46859 0.48762 0.49202 0.50854 0.51386 0.55046 0.55846 0.57614 0.59128 0.59535 0.60216 0.62896 0.64161 0.64960 0.66419 0.67808 0.69137 0.69329 0.70989 0.71448 0.73111 0.74305 0.77361 0.77646 0.78925 0.79884 0.82767 0.84977 0.85336 0.88921 0.91679 0.94283 0.95956 0.97131 0.98730 0.99836 1.00169 1.02543 1.03246 1.05306 1.07383 1.09996 1.10389 1.11479 1.12595 1.15421 1.17878 1.20409 1.25187 1.26566 1.32277 1.35229 1.42229 1.44906 1.49727 1.77787 5.86696 5.86993 5.90186 5.90446 5.90576 5.95466 8.80412 8.87123 22.22616 22.41409 22.47299 22.49844 22.54125 22.54686 22.58136 22.61212 22.65727 22.68629 22.71036 22.73796 22.75455 22.77941 31.56476 41.54301 217.70641 217.78450 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 Cl O N C C C C C C C C C C C C C C H H H H H H H H H -0.034169 -0.044687 -0.259355 -0.021636 0.495828 0.463011 -0.135456 -0.095316 -0.355617 -0.493952 -0.303021 -0.347673 0.327692 -0.275890 -0.344219 -0.231294 -0.119262 -0.536272 0.279119 0.269062 0.260453 0.291948 0.250691 0.259515 0.224478 0.224478 0.251545 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 Cl Cl O N C C C C C C C C C C C C C C -0.034169 -0.044687 -0.259355 -0.021636 0.495828 0.463011 -0.135456 -0.095316 -0.355617 -0.214833 -0.033959 -0.087220 0.327692 0.016058 -0.093528 0.028220 -0.119262 0.164228 0.00000 1.60491684e+00 -2.37174362e-01 2.03645791e-04 3.82116685e+02 -1.37811755e+01 1.89571987e+02 2.81988936e-02 1.56962415e-02 7.11799703e+01 0.0012 0.0024 0.0028 4.6674 5.8772 9.5266 42.6533 78.2199 91.0304 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 42.6018 78.2143 91.0219 112.1861 121.5107 165.2932 168.7951 220.7290 232.0900 255.4004 257.6944 278.4878 300.7789 374.5709 385.5606 409.8109 416.2198 439.3449 473.4820 518.0345 531.1621 548.4795 594.1800 624.4592 634.0834 641.7095 684.2076 732.2983 738.8982 778.7556 800.1286 821.0760 832.9272 873.3607 884.6963 891.1428 915.0266 943.8773 966.8578 970.6356 1000.5733 1054.2170 1111.3822 1127.4084 1143.2655 1155.4566 1193.2725 1215.0058 1232.9833 1250.9913 1290.3575 1303.2738 1334.0401 1370.9144 1388.1125 1420.1479 1437.1367 1454.5219 1471.6521 1472.9750 1481.2821 1519.6377 1534.1035 1556.6052 1605.3631 1638.9149 2965.7192 3056.2808 3132.1627 3156.4000 3156.9721 3175.5501 3178.1066 3179.2534 3183.1340 6.1598 4.9656 5.1046 4.0613 7.1700 6.3089 13.0764 1.4971 7.9243 5.2761 3.3900 3.5562 8.8923 7.7276 6.3344 3.6309 8.5483 5.9568 3.0730 6.8682 4.7635 3.4268 6.9794 8.1282 4.3105 7.2149 7.0080 3.4612 6.8387 2.2448 8.1614 1.5596 2.0276 5.5567 1.6053 1.5272 6.8209 6.1975 1.3134 1.3269 3.4299 2.1596 1.2545 1.6198 1.4718 1.4075 2.2670 1.6013 3.8627 1.5560 2.7963 4.1315 2.5375 4.1382 6.4465 4.4105 1.3318 2.6992 1.0497 1.1210 3.0559 7.3287 8.8173 9.2531 7.1004 7.0845 1.0330 1.1043 1.0995 1.0869 1.0876 1.0923 1.0964 1.0969 1.0938 0.0066 0.0179 0.0249 0.0301 0.0624 0.1016 0.2195 0.0430 0.2515 0.2028 0.1326 0.1625 0.4740 0.6388 0.5548 0.3593 0.8725 0.6774 0.4059 1.0860 0.7918 0.6074 1.4518 1.8675 1.0211 1.7505 1.9330 1.0936 2.1999 0.8021 3.0785 0.6195 0.8288 2.4972 0.7403 0.7146 3.3648 3.2531 0.7234 0.7366 2.0231 1.4141 0.9129 1.2130 1.1334 1.1071 1.9018 1.3928 3.4598 1.4348 2.7432 4.1345 2.6607 4.5823 7.3185 5.2409 1.6206 3.3646 1.3394 1.4329 3.9506 9.9714 12.2262 13.2098 10.7815 11.2117 5.3532 6.0776 6.3552 6.3802 6.3865 6.4898 6.5247 6.5325 6.5300 0.8898 4.7602 1.0350 1.4684 1.3098 1.7484 0.5712 0.2854 1.3322 5.1573 1.2507 1.5048 3.0704 1.3543 2.3382 5.4985 5.0599 9.2197 0.2932 0.2447 35.3055 16.4646 1.8579 6.4144 0.3077 12.1020 1.2555 0.0145 12.7057 1.1475 16.8298 87.4230 5.9040 16.9893 40.0740 9.7021 112.9790 29.8315 0.5738 0.8371 64.9454 40.3610 0.1989 6.4007 5.4604 37.5558 278.5303 16.7532 16.6096 30.2357 101.8920 2.6795 22.1833 1.4536 47.1683 54.9214 41.2333 91.9225 14.2656 71.4014 53.0471 50.1373 21.3863 6.2286 9.8870 202.8032 95.8896 44.4511 23.4957 2.0077 0.6764 0.3730 16.7188 2.5918 2.7645 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 0.20 0.00 0.00 0.18 0.00 0.00 -0.20 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.19 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.35 0.00 0.00 0.06 0.00 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