Gaussian 09 GINC-KIMIK2035 CBGUSER 000251990 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 289.04999999999984 0 1 AuxInfo=1/0/N:18,14,15,13,16,19,17,8,10,9,12,7,11,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s6s7;s9;s8;s10;s12;s1s13s16;s14;s2s15s18;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7743.inp" -scrdir="/scratch/" chk=000251990.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 18 18 17 19 11 6 6 12 8 9 12 10 14 11 13 11 15 16 17 20 18 21 19 22 17 23 19 24 1.7135 1.7186 1.1998 1.2181 1.2185 1.4826 1.4811 1.4363 1.39 1.4336 1.3845 1.509 1.376 1.5036 1.3771 1.421 1.415 1.0952 1.4122 1.0957 1.4133 1.0928 1.3849 1.0992 1.3891 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 3 3 9 6 6 7 9 9 17 8 8 18 10 10 19 12 12 17 1 1 13 14 14 19 2 2 15 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 19 19 19 5 12 12 9 12 12 10 14 14 11 13 13 11 15 15 9 10 10 7 16 16 17 20 20 18 21 21 19 22 22 17 23 23 13 16 16 19 24 24 15 18 18 124.8803 116.7764 118.3329 108.0333 133.9531 117.9989 108.327 132.0413 119.631 109.6881 122.946 127.3648 109.789 122.122 128.089 127.2869 128.5567 104.1564 124.2302 115.724 120.0457 117.348 121.604 121.0476 119.0162 122.0669 118.9138 116.9286 121.7847 121.2867 119.9097 119.2222 120.8669 118.6573 119.6008 121.7417 120.0723 119.4058 120.5216 118.3261 119.4443 122.2296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 6 6 7 7 9 9 20 20 8 8 21 21 10 10 22 22 12 12 23 23 14 14 24 24 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 12 12 12 12 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 7 16 7 16 10 14 10 14 11 13 11 13 6 16 6 16 11 15 11 15 18 21 18 21 3 10 3 10 17 20 17 20 3 9 3 9 19 22 19 22 17 23 17 23 1 16 1 16 19 24 19 24 2 18 2 18 1 13 1 13 2 15 2 15 148.5603 -31.3634 -32.5564 147.5199 -0.2669 179.4026 -178.7944 0.8751 0.6825 -178.9515 179.482 -0.1521 -2.2457 177.6749 179.3401 -0.7393 -0.2535 179.6631 -179.9712 -0.0545 -179.4535 1.2011 0.1856 -179.1598 179.252 -0.808 -1.1344 178.8056 0.606 -179.6409 -178.9605 0.7926 -179.4208 0.6403 0.6689 -179.27 -0.0883 179.8999 179.812 -0.1997 -178.9094 1.4768 1.1634 -178.4504 179.6475 -0.1718 -0.107 -179.9263 -0.1741 -179.9766 179.1921 -0.6104 -179.9239 0.1012 0.0878 -179.8872 179.4818 -0.7006 -0.9109 178.9068 -179.9458 0.0288 -0.1456 179.8291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 142 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44963 LenC2= 7531 LenP2D= 24864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.15D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00880 0.01399 0.01452 0.01575 0.01666 0.01719 0.01792 0.01844 0.02011 0.02033 0.02066 0.02083 0.02094 0.02104 0.02139 0.02204 0.02217 0.02242 0.04396 0.06780 0.14341 0.15750 0.16001 0.16011 0.16069 0.19240 0.21549 0.22512 0.23545 0.24405 0.24617 0.24854 0.24930 0.24996 0.25001 0.25024 0.25180 0.25911 0.28664 0.30903 0.31767 0.32568 0.33832 0.34041 0.34142 0.34235 0.34459 0.34519 0.35042 0.35984 0.37718 0.40661 0.41113 0.42123 0.42853 0.43954 0.46253 0.46560 0.47257 0.48953 0.50030 0.69155 0.80502 0.96598 1.00218 RFO step: Lambda=-1.55577975D-08. 1 2 0.00023784 0.00000004 0.00000011 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 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 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 3.42123 3.42919 2.37916 2.43774 2.43600 2.80923 2.83904 2.71598 2.68362 2.71007 2.66863 2.84123 2.63942 2.82028 2.64706 2.69088 2.67040 2.06740 2.68086 2.05633 2.66725 2.06689 2.64400 2.06440 2.66364 2.06709 2.15322 2.06000 2.06985 1.87540 2.39474 2.01264 1.88391 2.33641 2.06281 1.91593 2.17729 2.18992 1.91874 2.15138 2.21307 2.21248 2.23997 1.83074 2.16933 1.99528 2.11857 2.04756 2.09965 2.13597 2.08401 2.11557 2.08355 2.04162 2.10730 2.13426 2.09628 2.06598 2.12093 2.08717 2.08209 2.11393 2.10378 2.08880 2.09059 2.08053 2.07992 2.12273 2.90490 -0.24135 -0.25264 2.88429 0.00138 3.13123 -3.10696 0.02289 0.00492 -3.12721 3.12153 -0.01061 -0.04068 3.10588 3.13600 -0.00062 -0.00721 3.13032 -3.13919 -0.00167 -3.12014 0.03287 0.00878 -3.12140 3.13455 -0.00903 -0.01658 3.12302 0.01064 -3.13642 -3.12003 0.01610 -3.13371 0.00992 0.01213 -3.12743 -0.00455 3.13952 3.13227 -0.00685 -3.12587 0.01720 0.01121 -3.12890 3.14078 0.00080 0.00478 -3.13521 -0.00977 3.13933 3.12063 -0.01347 -3.14037 0.00367 -0.00129 -3.14043 3.13184 -0.01135 -0.01128 3.12871 -3.13574 0.00340 -0.00166 3.13749 0.00001 0.00001 0.00002 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 -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 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00046 -0.00042 -0.00035 -0.00031 0.00007 0.00007 0.00005 0.00004 -0.00007 -0.00005 -0.00005 -0.00003 0.00007 0.00003 0.00004 0.00000 -0.00005 -0.00003 -0.00004 -0.00002 0.00004 0.00002 0.00004 0.00002 0.00006 0.00004 0.00004 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00004 0.00004 0.00001 0.00003 0.00005 0.00007 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00006 -0.00004 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00007 -0.00009 0.00010 0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00007 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00022 -0.00008 -0.00004 0.00010 -0.00006 0.00009 0.00002 0.00017 0.00005 -0.00005 -0.00001 -0.00012 0.00020 0.00004 0.00028 0.00013 0.00005 0.00012 -0.00007 0.00000 -0.00019 -0.00017 -0.00003 -0.00001 -0.00011 -0.00002 0.00000 0.00008 0.00003 0.00004 -0.00009 -0.00008 0.00007 -0.00002 0.00000 -0.00009 0.00002 0.00003 0.00010 0.00011 -0.00021 -0.00014 -0.00007 0.00000 0.00008 0.00004 0.00007 0.00003 0.00004 0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00006 -0.00003 -0.00013 -0.00009 -0.00005 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 0.00002 -0.00005 -0.00006 0.00011 0.00002 0.00005 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00006 -0.00010 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00004 -0.00010 0.00005 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00011 -0.00007 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00068 -0.00050 -0.00039 -0.00021 0.00001 0.00016 0.00007 0.00021 -0.00002 -0.00010 -0.00006 -0.00014 0.00027 0.00007 0.00033 0.00013 0.00000 0.00009 -0.00012 -0.00003 -0.00014 -0.00014 0.00001 0.00001 -0.00005 0.00002 0.00003 0.00010 0.00004 0.00001 -0.00005 -0.00008 0.00006 -0.00001 -0.00004 -0.00011 0.00001 0.00002 0.00012 0.00012 -0.00020 -0.00013 -0.00003 0.00004 0.00009 0.00008 0.00012 0.00010 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00009 -0.00008 -0.00017 -0.00016 -0.00005 -0.00004 -0.00004 -0.00003 3.42122 3.42917 2.37918 2.43769 2.43594 2.80935 2.83906 2.71602 2.68361 2.71008 2.66862 2.84120 2.63943 2.82028 2.64707 2.69085 2.67038 2.06740 2.68088 2.05632 2.66725 2.06689 2.64403 2.06439 2.66364 2.06709 2.15328 2.05990 2.06989 1.87540 2.39476 2.01263 1.88391 2.33642 2.06280 1.91592 2.17725 2.18998 1.91873 2.15138 2.21307 2.21248 2.23993 1.83077 2.16937 1.99518 2.11862 2.04759 2.09966 2.13592 2.08402 2.11560 2.08351 2.04163 2.10730 2.13426 2.09625 2.06608 2.12086 2.08718 2.08207 2.11393 2.10378 2.08882 2.09057 2.08055 2.07992 2.12272 2.90422 -0.24185 -0.25303 2.88409 0.00139 3.13139 -3.10690 0.02310 0.00490 -3.12731 3.12147 -0.01075 -0.04041 3.10596 3.13633 -0.00049 -0.00720 3.13041 -3.13931 -0.00170 -3.12028 0.03272 0.00879 -3.12139 3.13451 -0.00901 -0.01655 3.12312 0.01068 -3.13641 -3.12008 0.01602 -3.13366 0.00990 0.01209 -3.12754 -0.00453 3.13954 3.13239 -0.00672 -3.12608 0.01707 0.01118 -3.12885 3.14087 0.00087 0.00489 -3.13510 -0.00974 3.13934 3.12065 -0.01346 -3.14034 0.00369 -0.00127 -3.14042 3.13175 -0.01144 -0.01145 3.12855 -3.13579 0.00336 -0.00169 3.13746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001708 0.000238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.953698e-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 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 18 18 17 19 11 6 6 12 8 9 12 10 14 11 13 11 15 16 17 20 18 21 19 22 17 23 19 24 1.8104 1.8146 1.259 1.29 1.2891 1.4866 1.5024 1.4372 1.4201 1.4341 1.4122 1.5035 1.3967 1.4924 1.4008 1.424 1.4131 1.094 1.4187 1.0882 1.4114 1.0938 1.3991 1.0924 1.4095 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 3 3 9 6 6 7 9 9 17 8 8 18 10 10 19 12 12 17 1 1 13 14 14 19 2 2 15 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 19 19 19 5 12 12 9 12 12 10 14 14 11 13 13 11 15 15 9 10 10 7 16 16 17 20 20 18 21 21 19 22 22 17 23 23 13 16 16 19 24 24 15 18 18 123.3704 118.029 118.5938 107.4528 137.2087 115.3158 107.9402 133.8662 118.1904 109.7746 124.7497 125.4733 109.9355 123.2647 126.7993 126.7656 128.3406 104.8937 124.2935 114.3209 121.385 117.3165 120.3009 122.3818 119.4051 121.2133 119.3785 116.9763 120.7396 122.2839 120.1081 118.3717 121.5201 119.5859 119.2949 121.1192 120.5375 119.6794 119.7817 119.2058 119.1708 121.6233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D59 D60 D61 D62 D63 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 6 6 7 7 9 9 20 20 8 8 21 21 10 10 22 22 12 12 23 23 14 14 24 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 12 12 12 12 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 7 16 7 16 10 14 10 14 11 13 11 13 6 16 6 16 11 15 11 15 18 21 18 21 3 10 3 10 17 20 17 20 3 9 3 9 19 22 19 22 17 23 17 23 1 16 1 16 19 24 19 24 2 18 2 18 1 13 1 13 2 15 2 166.4387 -13.8282 -14.4753 165.2579 0.079 179.4063 -178.0159 1.3114 0.282 -179.1761 178.8505 -0.6077 -2.3308 177.9541 179.6797 -0.0354 -0.4128 179.3541 -179.8626 -0.0956 -178.7706 1.8833 0.5033 -178.8428 179.5967 -0.5174 -0.9499 178.9359 0.6095 -179.7038 -178.7645 0.9223 -179.5485 0.5681 0.6948 -179.1886 -0.2604 179.8812 179.466 -0.3924 -179.0993 0.9856 0.6424 -179.2726 179.9534 0.0456 0.2736 -179.6341 -0.5595 179.8701 178.7988 -0.7716 -179.93 0.2104 -0.074 -179.9336 179.4415 -0.6505 -0.6462 179.2618 -179.6649 0.1948 -0.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.04999999999984 AuxInfo=1/0/N:18,14,15,13,16,19,17,8,10,9,12,7,11,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s6s7;s9;s8;s10;s12;s1s13s16;s14;s2s15s18;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.260653 0.000000 5.670304 5.707700 0.000000 5.202246 8.435358 7.044546 0.000000 6.162039 6.761055 6.358687 2.160132 0.000000 5.133394 7.381622 6.103524 1.218119 1.218500 0.000000 4.521114 5.952309 3.566314 3.542681 2.911155 2.539440 0.000000 5.969858 4.498415 3.566670 4.360584 3.115601 3.256223 1.481136 0.000000 3.957293 6.325813 2.431143 4.692083 4.308330 3.823542 1.436254 2.360864 0.000000 6.329305 3.955695 2.439133 5.689095 4.528272 4.611178 2.363101 1.433584 2.376546 0.000000 5.281455 5.283887 1.199814 5.923294 5.170455 4.946132 2.408400 2.403255 1.509039 1.503628 0.000000 4.006213 7.117718 4.801999 2.304177 2.323292 1.482622 1.389990 2.642666 2.422668 3.737229 3.709148 0.000000 2.695153 7.678909 3.074161 4.944896 5.049614 4.317236 2.470961 3.681665 1.375966 3.723420 2.586647 2.838039 0.000000 7.117148 4.005534 4.815291 4.449758 2.820896 3.384049 2.618585 1.384481 3.724196 2.436091 3.709073 3.373171 5.004355 0.000000 7.684585 2.693706 3.104430 6.801563 5.427807 5.709728 3.679939 2.459909 3.727991 1.377133 2.590782 5.016158 5.043503 2.850584 0.000000 2.682989 8.376527 5.168400 2.730695 3.503650 2.458907 2.434988 3.881311 2.776030 4.728672 4.272652 1.420988 2.445806 4.766327 6.084216 0.000000 1.713519 8.600838 4.465671 4.097056 4.690956 3.744558 2.807607 4.260187 2.384178 4.708079 3.832324 2.428927 1.414983 5.408145 6.080334 1.384895 0.000000 8.367463 2.688888 5.186303 5.809310 4.104165 4.774980 3.850169 2.409969 4.710665 2.778299 4.266863 4.757761 6.066026 1.412230 2.453759 6.127882 6.654654 0.000000 8.594110 1.718603 4.489419 6.819083 5.217314 5.742569 4.236702 2.779845 4.695844 2.378414 3.826529 5.404172 6.066264 2.426900 1.413315 6.658423 6.916883 1.389061 0.000000 2.858062 8.155547 2.918980 6.012241 6.128733 5.412029 3.468401 4.517851 2.161547 4.260122 2.878142 3.933261 1.095231 5.885630 5.465751 3.437060 2.190949 6.825821 6.638121 0.000000 7.225875 4.854764 5.736343 3.764044 2.023914 2.794805 2.963092 2.174398 4.290020 3.447341 4.577468 3.258025 5.433938 1.095676 3.945857 4.674294 5.563778 2.165909 3.410232 6.414583 0.000000 8.166581 2.855576 2.966235 7.795079 6.483312 6.712399 4.522639 3.458856 4.274526 2.162395 2.891517 5.899580 5.474675 3.943325 1.092763 6.846976 6.657662 3.443047 2.189905 5.695731 5.038507 0.000000 2.848193 9.292315 6.261567 2.434623 3.750245 2.628377 3.423017 4.803752 3.875101 5.764635 5.370219 2.180025 3.444138 5.520123 7.100859 1.099194 2.165213 6.919537 7.576595 4.347830 5.240601 7.903117 0.000000 9.281589 2.843732 6.273672 6.217486 4.441590 5.267169 4.769320 3.397900 5.742172 3.871404 5.358890 5.510666 7.078915 2.169181 3.441919 6.918589 7.570454 1.093152 2.160280 7.878021 2.478741 4.342780 7.616355 0.000000 0.5820699 0.1812020 0.1390449 -14.24638 -10.02122 -9.99949 -9.99816 -9.98872 -9.97427 -9.96213 -9.95913 -9.95545 -9.95532 -9.94735 -9.94523 -9.94421 -9.93838 -9.21749 -9.20895 -7.04294 -7.03425 -7.02938 -7.02855 -7.02098 -7.02007 -1.19898 -1.02833 -1.02012 -0.87553 -0.85939 -0.84021 -0.80739 -0.77502 -0.74361 -0.72620 -0.69181 -0.66414 -0.65115 -0.59414 -0.58091 -0.55447 -0.53665 -0.52624 -0.50363 -0.49694 -0.49158 -0.47706 -0.46621 -0.44495 -0.43859 -0.43118 -0.43070 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AuxInfo=1/0/N:18,14,15,13,16,19,17,8,10,9,12,7,11,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s6s7;s9;s8;s10;s12;s1s13s16;s14;s2s15s18;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.518147 0.000000 5.738153 5.794407 0.000000 5.199988 8.938968 7.220108 0.000000 6.381733 6.938053 6.442676 2.270502 0.000000 5.209041 7.695933 6.179479 1.289998 1.289078 0.000000 4.675747 6.112492 3.619436 3.693170 2.918443 2.570133 0.000000 6.136431 4.642732 3.617467 4.622540 3.121274 3.366890 1.502354 0.000000 4.076341 6.449024 2.472168 4.785382 4.334548 3.825895 1.437233 2.370211 0.000000 6.450454 4.076822 2.478627 5.922934 4.549130 4.700036 2.375087 1.434109 2.375160 0.000000 5.371434 5.377193 1.258996 6.066425 5.189590 4.975977 2.405899 2.396569 1.503514 1.492430 0.000000 4.110461 7.350600 4.849665 2.382506 2.388710 1.486582 1.420111 2.721224 2.414099 3.786906 3.714864 0.000000 2.792999 7.806779 3.070385 4.992696 5.133096 4.324658 2.510952 3.723405 1.396719 3.732553 2.578512 2.843891 0.000000 7.345167 4.118856 4.873260 4.832342 2.852690 3.594988 2.681742 1.412178 3.766686 2.442203 3.717889 3.523563 5.088112 0.000000 7.815187 2.790103 3.115424 7.112194 5.489524 5.860113 3.723702 2.494505 3.743763 1.400766 2.587281 5.108247 5.059747 2.870499 0.000000 2.777440 8.589040 5.193373 2.699844 3.611297 2.445646 2.480039 3.956487 2.777516 4.768421 4.273020 1.423953 2.449113 4.912825 6.156505 0.000000 1.810439 8.774631 4.466991 4.095069 4.811614 3.751785 2.865417 4.330189 2.399838 4.737054 3.829189 2.446236 1.413114 5.537953 6.126428 1.399144 0.000000 8.575794 2.788042 5.222194 6.221769 4.166299 5.001575 3.911334 2.444191 4.744175 2.786351 4.267219 4.905794 6.129932 1.418652 2.462781 6.266744 6.767038 0.000000 8.767698 1.814647 4.504541 7.210247 5.301047 5.954070 4.300739 2.828266 4.725201 2.397509 3.825050 5.539855 6.108380 2.455896 1.411447 6.775745 7.002001 1.409539 0.000000 2.965128 8.211733 2.850879 6.059881 6.207849 5.418651 3.489828 4.525228 2.165554 4.225498 2.835125 3.937560 1.094020 5.929191 5.422194 3.451311 2.202202 6.838410 6.618528 0.000000 7.483172 4.958287 5.792240 4.190519 2.046911 3.046508 3.021219 2.184270 4.331947 3.443459 4.580709 3.426675 5.531225 1.088163 3.958260 4.849239 5.718878 2.170553 3.434623 6.477980 0.000000 8.235958 2.955562 2.927834 8.071760 6.541196 6.835484 4.542705 3.481255 4.259733 2.173627 2.865185 5.958502 5.443367 3.964113 1.093752 6.876652 6.652842 3.463214 2.199451 5.596852 5.051939 0.000000 2.928665 9.508733 6.279650 2.293426 3.852256 2.585496 3.452632 4.869414 3.869705 5.796846 5.363369 2.167818 3.446292 5.664695 7.169616 1.092433 2.179261 7.061810 7.695597 4.368571 5.421958 7.929845 0.000000 9.512101 2.907553 6.307797 6.676183 4.519293 5.527986 4.838390 3.434637 5.781683 3.880119 5.360418 5.679052 7.154011 2.178493 3.446692 7.081895 7.702499 1.093856 2.171398 7.900403 2.494131 4.361263 7.789774 0.000000 0.5696185 0.1721880 0.1324346 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= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 8778 NPrTT= 44963 LenC2= 7478 LenP2D= 24614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.22D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -1697.27789868737 -1696.72657399807 0.551324689299 -1695.12426562942 1.602308368650 -1697.47698604489 -2.352720415469 -1697.59982808379 -0.122842038898 -1697.59809238167 0.001735702116 -1697.66754963036 -0.069457248685 -1697.67800637244 -0.010456742081 -1697.67899605185 -0.000989679417 -1697.67916046232 -0.000164410470 -1697.67917948209 -0.000019019767 -1697.67918434036 -0.000004858264 -1697.67919258836 -0.000008248004 -1697.67919464797 -0.000002059607 -1697.67924705863 -0.000052410659 -1697.67924696052 0.000000098105 -1697.67924673636 0.000000224157 -1697.67924713975 -0.000000403382 -1697.67924742905 -0.000000289307 -1697.67924743360 -0.000000004549 -1697.67924743395 -0.000000000345 -1697.67924743399 -0.000000000042 -1697.67924743396 0.000000000025 -1697.67924743398 -0.000000000020 -1697.67924743 24 1.692969679805e+03 -7.061764753964e+03 2.140658271282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904972. IVT= 161158 IEndB= 161158 NGot= 939524096 MDV= 664728173 LenX= 664728173 LenY= 664681076 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93511437e-02 -8.07573763e-02 -3.00234898e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.045224272 -0.017167750 -0.000356214 0.047066877 -0.003001376 -0.000841155 0.011613957 -0.087343535 0.000748005 -0.072003862 0.048295099 -0.046025346 0.073402543 0.039197812 0.048571055 -0.006125903 -0.073346120 -0.002671778 0.012524300 -0.006886756 0.001731969 -0.006818421 -0.014703810 0.000875412 0.008728208 0.009322848 -0.000185309 -0.015682498 0.003728688 0.000473319 -0.009564115 0.084387018 -0.001233438 -0.014429491 -0.008644436 0.000002601 -0.008350050 -0.006786205 0.000157989 0.006867547 0.019882565 -0.001263823 0.010543663 -0.002601952 -0.000081755 -0.000369706 0.017966398 -0.000764797 0.028943077 0.001624023 0.000486622 -0.005727527 0.012987789 -0.000736754 -0.023635838 -0.009525781 0.000544461 0.000923613 0.000505030 -0.000037008 0.002660103 -0.004484166 0.000680225 0.000090279 -0.000960665 -0.000017495 0.003301326 -0.002139701 -0.000033907 0.001266189 -0.000305017 -0.000022879 0.087343535 0.025767159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1697.70830582133 -1697.70833634106 -0.000030519732 -1697.70833589077 0.000000450292 -1697.70833623062 -0.000000339855 -1697.70833626909 -0.000000038465 -1697.70833673017 -0.000000461086 -1697.70833675361 -0.000000023440 -1697.70833675360 0.000000000016 -1697.70833675365 -0.000000000051 -1697.70833675362 0.000000000027 -1697.70833675 10 1.691644099320e+03 -7.002103540286e+03 2.111661432216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904972. IVT= 161158 IEndB= 161158 NGot= 939524096 MDV= 664728173 LenX= 664728173 LenY= 664681076 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.736083 -100.728558 -18.824412 -18.824109 -18.797148 -14.236938 -10.026103 -10.012959 -10.011279 -10.001295 -9.989863 -9.969806 -9.969602 -9.969057 -9.966009 -9.957303 -9.956227 -9.954546 -9.947962 -9.215004 -9.207520 -7.041046 -7.033375 -7.026997 -7.026386 -7.019653 -7.018974 -1.136119 -0.989009 -0.979578 -0.870208 -0.846541 -0.823873 -0.801069 -0.774556 -0.746763 -0.728132 -0.695849 -0.670754 -0.654219 -0.600145 -0.584549 -0.556873 -0.540079 -0.507280 -0.500081 -0.492983 -0.491219 -0.475783 -0.461798 -0.447021 -0.439422 -0.428462 -0.427198 -0.420559 -0.407638 -0.386588 -0.384646 -0.381748 -0.371330 -0.366756 -0.350506 -0.342457 -0.313948 -0.300755 -0.294290 -0.292427 -0.288656 -0.281645 -0.275733 -0.273048 -0.260618 -0.242834 -0.239516 -0.164395 -0.156647 -0.100095 -0.074552 -0.051808 -0.046555 -0.036137 -0.023901 0.035970 0.063289 0.079650 0.086041 0.097079 0.100469 0.111437 0.123752 0.126788 0.132096 0.149387 0.157165 0.168690 0.186905 0.191732 0.201817 0.214254 0.218030 0.227748 0.232125 0.241345 0.246240 0.256943 0.260406 0.270776 0.273971 0.290264 0.301860 0.304689 0.307696 0.316053 0.323023 0.336384 0.338046 0.343848 0.345201 0.349478 0.352300 0.353699 0.366573 0.375040 0.389539 0.405108 0.408369 0.410589 0.424978 0.426073 0.441921 0.454526 0.481471 0.483104 0.493985 0.501461 0.507533 0.513412 0.519804 0.534881 0.544489 0.552680 0.573779 0.579720 0.597984 0.606150 0.618433 0.641928 0.649240 0.664843 0.669587 0.674722 0.679173 0.703725 0.726725 0.735149 0.741333 0.752231 0.760770 0.774523 0.785133 0.816175 0.825347 0.841092 0.874432 0.899312 0.916459 0.936774 0.955611 0.965541 0.975795 0.988919 1.020235 1.034849 1.060379 1.088924 1.122585 1.131353 1.161483 1.165300 1.201678 1.238572 1.274316 1.326020 1.339488 1.372595 1.419714 1.552256 1.668992 1.743816 5.844464 5.850931 5.877284 5.879846 5.883836 5.886048 8.785968 8.828350 22.180441 22.390942 22.460269 22.523849 22.538233 22.575071 22.598321 22.639738 22.657581 22.681468 22.694370 22.744780 22.759341 31.315259 41.431006 41.514333 41.535705 217.689249 217.738283 137.016837 137.016848 29.116237 29.116567 29.116689 22.046881 15.953680 15.954070 15.955699 15.956155 15.953510 15.953530 15.952985 15.952847 15.951103 15.952730 15.951293 15.954552 15.953781 21.398258 21.398191 20.478838 20.479006 20.497762 20.498101 20.497527 20.497953 2.499307 2.647901 2.819862 1.625224 1.818502 2.269589 2.227510 2.000809 2.138797 1.739712 2.045101 2.053079 1.651135 1.857088 1.615436 1.824319 1.976759 1.616211 1.725517 1.812556 1.737794 1.559229 2.250352 1.479505 1.614501 2.022996 1.117873 1.445439 1.888088 1.211515 1.967833 1.792889 1.440568 1.678793 1.605599 1.561777 1.868110 2.416884 2.313544 2.339212 1.689704 2.358381 1.925141 1.358491 2.575410 2.369685 1.696695 2.384713 1.792866 1.717130 1.689576 1.681185 2.763343 2.725206 1.887068 3.123834 1.960742 1.669905 1.961966 1.590599 1.815434 1.417851 1.460511 1.601275 1.486712 1.779366 1.896000 1.785957 2.502309 1.889779 2.213949 1.534797 1.642237 1.293137 1.758075 1.407101 1.308885 1.888114 1.407231 1.673815 2.177719 1.479250 1.401420 1.672253 1.795742 1.860715 2.251910 2.244629 1.618970 1.994427 1.546244 1.516812 1.576675 1.916486 2.328147 2.438810 2.224718 2.151121 2.194435 1.543434 2.246432 1.796361 1.624642 2.034438 2.096000 1.778019 2.568719 2.546003 2.280969 1.903157 2.572710 2.441748 2.443206 1.892575 2.732033 3.294659 2.732626 2.750266 2.701929 2.660545 3.045996 3.154387 3.145885 2.702521 2.655720 2.685931 2.637637 2.448022 2.478076 2.560771 2.539822 2.650360 2.714317 2.512648 2.538351 2.435600 2.700670 2.768123 2.723087 2.768437 2.986439 2.915452 2.908607 2.852016 2.792084 2.686329 2.974703 3.566837 3.434362 3.176622 3.076956 3.180497 3.059476 2.724080 2.925411 3.418798 2.976748 3.512371 3.080374 4.807153 5.186656 5.311978 16.516786 16.517626 16.543059 16.548405 16.530320 16.560556 34.865764 34.890895 57.414365 57.404989 57.410622 57.415503 57.404269 57.411271 57.408797 57.402774 57.391329 57.399659 57.395595 57.385957 57.381931 80.066954 105.851557 105.842217 105.838247 561.930119 561.984444 1.691644099320D+03 PT3246.100S Thu Feb 8 08:36:44 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N C C C C C C C C C C C C C H H H H H 0.033811 0.019252 -0.095754 -0.154722 -0.180916 0.018378 0.178388 0.323422 0.227292 0.214472 -0.295611 0.260795 -0.421008 -0.327205 -0.397866 -0.321414 -0.155536 -0.230398 -0.159865 0.305599 0.299488 0.301330 0.293521 0.264547 0.00000 -14.23694 -10.02610 -10.01296 -10.01128 -10.00130 -9.98986 -9.96981 -9.96960 -9.96906 -9.96601 -9.95730 -9.95623 -9.95455 -9.94796 -9.21500 -9.20752 -7.04105 -7.03338 -7.02700 -7.02639 -7.01965 -7.01897 -1.13612 -0.98901 -0.97958 -0.87021 -0.84654 -0.82387 -0.80107 -0.77456 -0.74676 -0.72813 -0.69585 -0.67075 -0.65422 -0.60014 -0.58455 -0.55687 -0.54008 -0.50728 -0.50008 -0.49298 -0.49122 -0.47578 -0.46180 -0.44702 -0.43942 -0.42846 -0.42720 -0.42056 -0.40764 -0.38659 -0.38465 -0.38175 -0.37133 -0.36676 -0.35051 -0.34246 -0.31395 -0.30075 -0.29429 -0.29243 -0.28866 -0.28164 -0.27573 -0.27305 -0.26062 -0.24283 -0.23952 -0.16439 -0.15665 -0.10010 -0.07455 -0.05181 -0.04656 -0.03614 -0.02390 0.03597 0.06329 0.07965 0.08604 0.09708 0.10047 0.11144 0.12375 0.12679 0.13210 0.14939 0.15716 0.16869 0.18690 0.19173 0.20182 0.21425 0.21803 0.22775 0.23212 0.24134 0.24624 0.25694 0.26041 0.27078 0.27397 0.29026 0.30186 0.30469 0.30770 0.31605 0.32302 0.33638 0.33805 0.34385 0.34520 0.34948 0.35230 0.35370 0.36657 0.37504 0.38954 0.40511 0.40837 0.41059 0.42498 0.42607 0.44192 0.45453 0.48147 0.48310 0.49398 0.50146 0.50753 0.51341 0.51980 0.53488 0.54449 0.55268 0.57378 0.57972 0.59798 0.60615 0.61843 0.64193 0.64924 0.66484 0.66959 0.67472 0.67917 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22400 0.97494 1.00972 1.09409 0.92512 1.78449 1.80035 1.80240 0.22860 0.22721 0.22769 0.69245 0.89597 0.91505 0.60271 0.89283 0.96643 0.74384 1.22400 0.97484 1.00990 1.09248 0.92534 1.78170 1.80342 1.80221 0.22885 0.22703 0.22777 0.65656 0.93431 0.91184 0.55369 0.95614 0.96800 1.13256 0.85909 0.98195 0.86526 1.34448 1.06607 0.94395 0.40049 0.20591 0.33756 1.13277 0.85880 0.99281 0.93227 0.99067 1.25813 1.03524 0.24484 0.38319 0.35725 1.13273 0.85884 0.98785 0.93708 0.98519 1.27570 1.03505 0.22841 0.40196 0.36480 1.15966 0.83047 0.89420 0.64933 0.94411 1.00175 0.96247 0.06383 0.18258 0.29174 1.17436 0.81371 0.75239 0.48545 0.91261 0.91776 0.76020 -0.13112 -0.08998 0.20138 1.17434 0.81378 0.75204 0.45377 0.88239 0.93300 0.78420 -0.18308 -0.17307 0.21753 1.17433 0.81372 0.75094 0.49051 0.92344 0.90517 0.78668 -0.01811 -0.26614 0.24116 1.17432 0.81372 0.75059 0.47515 0.92511 0.90659 0.78772 -0.06327 -0.21024 0.23947 1.17457 0.81363 0.78984 0.33710 0.92737 0.87633 0.68420 0.44774 0.08710 0.17252 1.17437 0.81382 0.75971 0.41714 0.94706 0.77047 0.85451 -0.19312 -0.04015 0.22010 1.17437 0.81391 0.75485 0.59302 0.90994 0.97456 0.73085 0.08731 0.19520 0.18358 1.17439 0.81395 0.75754 0.57201 0.91160 0.97120 0.72675 0.00962 0.18550 0.21447 1.17435 0.81393 0.75217 0.59061 0.92121 0.95380 0.74616 0.07475 0.16860 0.19347 1.17436 0.81396 0.75497 0.56521 0.93977 0.93227 0.74848 0.14447 0.04951 0.19844 1.17446 0.81395 0.74579 0.66895 0.79759 0.92764 0.82198 -0.04952 -0.04888 0.25292 1.17440 0.81403 0.75585 0.53774 0.93047 0.92605 0.74979 0.05692 0.04321 0.22263 1.17451 0.81394 0.75125 0.65665 0.76408 0.95533 0.81254 -0.05093 -0.01997 0.25026 0.50515 0.18107 0.50774 0.17158 0.50649 0.18654 0.50023 0.19023 0.50968 0.22483 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N C C C C C C C C C C C C C H H H H H -0.007888 -0.021937 -0.137317 -0.185968 -0.207625 0.019849 0.203255 0.345099 0.198308 0.200834 -0.310411 0.276089 -0.417619 -0.337033 -0.389048 -0.321428 -0.104887 -0.211088 -0.107651 0.313788 0.320672 0.306969 0.309539 0.265496 0.00000 1.70018826e-01 -1.21930899e-01 -1.93762310e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4321 -0.3099 -0.0492 0.5341 -123.4966 -136.5003 -121.6533 9.2447 -1.0047 -0.1281 3.7202 -9.2836 5.5634 9.2447 -1.0047 -0.1281 -21.2711 23.0530 1.3639 23.0300 10.0472 4.2950 -8.5452 11.6426 -0.4705 -3.1205 -7071.6385 -2444.8379 -131.4331 -85.2627 -3.8132 63.7593 -4.2832 4.5729 -3.1262 -1495.0997 -1201.1594 -378.0052 10.1287 -9.0739 -47.1203 0 -1697.7083368 3.431E-9 1.279E-5 2.7658447,-6.9021312,4.1362865,6.8732007,-0.7469828,-0.0952421 C01 [X(C13H5Cl2N1O3)] 0.1700188 -0.1219309 -0.0193762 @ -0.000007290 -0.000003259 0.000002154 0.000007823 0.000003479 -0.000001268 0.000006718 -0.000018251 0.000000339 0.000024128 -0.000030001 -0.000000798 -0.000038632 -0.000016754 -0.000012127 -0.000002319 0.000054003 0.000017445 -0.000009128 0.000010140 0.000004935 0.000004481 0.000008926 -0.000006959 0.000014849 -0.000027078 -0.000004798 -0.000000973 -0.000008341 -0.000004372 -0.000011253 0.000032574 -0.000000289 0.000004375 -0.000019676 0.000001784 -0.000008137 0.000008183 0.000003195 -0.000003516 -0.000002376 0.000003925 0.000010167 0.000001377 0.000002967 0.000002985 0.000024799 0.000001612 0.000013334 -0.000011372 -0.000002491 0.000007212 0.000004141 0.000001090 -0.000011805 0.000002045 0.000000823 0.000000252 -0.000000800 -0.000002748 0.000003495 -0.000004051 -0.000001567 -0.000001533 0.000001473 -0.000001830 -0.000005297 -0.000008676 -0.000001770 0.000000064 -0.000000504 0.000000748 289.04999999999984 AuxInfo=1/0/N:18,14,15,13,16,19,17,8,10,9,12,7,11,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s6s7;s9;s8;s10;s12;s1s13s16;s14;s2s15s18;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000251990 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H5Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.04999999999984 0 1 AuxInfo=1/0/N:18,14,15,13,16,19,17,8,10,9,12,7,11,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s6s7;s9;s8;s10;s12;s1s13s16;s14;s2s15s18;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8475.inp" -scrdir="/scratch/" chk=000251990-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 000251990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000028 0.015058 0.002629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.622011e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.0897038882 216 500 216 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:18,14,15,13,16,19,17,8,10,9,12,7,11,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s6s7;s9;s8;s10;s12;s1s13s16;s14;s2s15s18;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.518147 0.000000 5.738152 5.794407 0.000000 5.199987 8.938968 7.220108 0.000000 6.381732 6.938053 6.442676 2.270502 0.000000 5.209041 7.695933 6.179479 1.289999 1.289077 0.000000 4.675746 6.112492 3.619436 3.693170 2.918443 2.570132 0.000000 6.136430 4.642732 3.617467 4.622540 3.121273 3.366889 1.502354 0.000000 4.076341 6.449023 2.472167 4.785383 4.334547 3.825894 1.437233 2.370210 0.000000 6.450454 4.076822 2.478627 5.922935 4.549131 4.700036 2.375087 1.434110 2.375159 0.000000 5.371434 5.377192 1.258996 6.066425 5.189590 4.975977 2.405899 2.396570 1.503514 1.492431 0.000000 4.110462 7.350600 4.849664 2.382507 2.388709 1.486581 1.420111 2.721224 2.414100 3.786906 3.714864 0.000000 2.792999 7.806778 3.070385 4.992696 5.133096 4.324658 2.510952 3.723405 1.396720 3.732553 2.578512 2.843891 0.000000 7.345167 4.118856 4.873259 4.832343 2.852691 3.594988 2.681742 1.412178 3.766685 2.442203 3.717890 3.523563 5.088112 0.000000 7.815187 2.790102 3.115424 7.112195 5.489525 5.860113 3.723703 2.494506 3.743763 1.400766 2.587282 5.108247 5.059748 2.870498 0.000000 2.777440 8.589039 5.193373 2.699844 3.611297 2.445646 2.480039 3.956486 2.777516 4.768421 4.273020 1.423953 2.449113 4.912825 6.156505 0.000000 1.810439 8.774630 4.466990 4.095070 4.811614 3.751785 2.865417 4.330189 2.399838 4.737054 3.829189 2.446236 1.413114 5.537953 6.126428 1.399144 0.000000 8.575794 2.788042 5.222194 6.221770 4.166299 5.001574 3.911334 2.444192 4.744175 2.786351 4.267220 4.905794 6.129932 1.418652 2.462781 6.266744 6.767038 0.000000 8.767697 1.814647 4.504541 7.210247 5.301047 5.954069 4.300739 2.828267 4.725200 2.397509 3.825051 5.539854 6.108380 2.455895 1.411447 6.775745 7.002001 1.409539 0.000000 2.965128 8.211733 2.850879 6.059882 6.207849 5.418651 3.489829 4.525229 2.165555 4.225498 2.835124 3.937561 1.094020 5.929192 5.422195 3.451312 2.202202 6.838410 6.618529 0.000000 7.483172 4.958287 5.792239 4.190520 2.046912 3.046508 3.021220 2.184270 4.331947 3.443460 4.580709 3.426675 5.531225 1.088163 3.958260 4.849239 5.718878 2.170553 3.434622 6.477981 0.000000 8.235958 2.955561 2.927834 8.071761 6.541196 6.835484 4.542705 3.481255 4.259733 2.173627 2.865186 5.958502 5.443367 3.964113 1.093752 6.876652 6.652842 3.463215 2.199451 5.596853 5.051939 0.000000 2.928665 9.508733 6.279649 2.293426 3.852255 2.585496 3.452631 4.869414 3.869705 5.796846 5.363369 2.167818 3.446293 5.664695 7.169616 1.092433 2.179261 7.061810 7.695597 4.368572 5.421958 7.929845 0.000000 9.512101 2.907554 6.307797 6.676183 4.519293 5.527985 4.838390 3.434636 5.781682 3.880119 5.360418 5.679051 7.154011 2.178493 3.446692 7.081894 7.702498 1.093856 2.171398 7.900403 2.494130 4.361263 7.789774 0.000000 C13H5Cl2NO3 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 0 289.04999999999984 AuxInfo=1/0/N:18,14,15,13,16,19,17,8,10,9,12,7,11,2,1,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s6s7;s9;s8;s10;s12;s1s13s16;s14;s2s15s18;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5696185 0.1721881 0.1324346 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= 8778 NPrTT= 44963 LenC2= 7478 LenP2D= 24614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.22D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -1697.30418435971 -1696.64215844343 0.662025916274 -1695.17337226959 1.468786173844 -1697.48307787168 -2.309705602092 -1697.63154430129 -0.148466429604 -1697.63245292669 -0.000908625407 -1697.68196614019 -0.049513213501 -1697.70494092651 -0.022974786314 -1697.70790846853 -0.002967542018 -1697.70819404696 -0.000285578434 -1697.70824395738 -0.000049910417 -1697.70824882827 -0.000004870899 -1697.70825165873 -0.000002830456 -1697.70825268048 -0.000001021746 -1697.70831957598 -0.000066895505 -1697.70831913053 0.000000445453 -1697.70831941138 -0.000000280854 -1697.70831915358 0.000000257804 -1697.70831991049 -0.000000756916 -1697.70831993859 -0.000000028097 -1697.70831993968 -0.000000001088 -1697.70831993977 -0.000000000094 -1697.70831993975 0.000000000023 -1697.70831993975 0.000000000000 -1697.70831994 24 1.691644148659e+03 -7.002103609148e+03 2.111661436661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905320. IVT= 161506 IEndB= 161506 NGot= 939524096 MDV= 664727825 LenX= 664727825 LenY= 664680728 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279751309. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.40D-14 1.33D-09 XBig12= 1.30D+03 2.18D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.40D-14 1.33D-09 XBig12= 8.36D+02 8.12D+00. 72 vectors produced by pass 2 Test12= 1.40D-14 1.33D-09 XBig12= 2.02D+00 2.23D-01. 72 vectors produced by pass 3 Test12= 1.40D-14 1.33D-09 XBig12= 4.84D-03 1.12D-02. 70 vectors produced by pass 4 Test12= 1.40D-14 1.33D-09 XBig12= 1.60D-06 1.23D-04. 24 vectors produced by pass 5 Test12= 1.40D-14 1.33D-09 XBig12= 2.83D-10 1.62D-06. 3 vectors produced by pass 6 Test12= 1.40D-14 1.33D-09 XBig12= 7.89D-14 3.65D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.33D-09 XBig12= 4.13D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 386 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.946 1.910 201.468 2.752 -0.813 63.192 737.335 -7.191 502.188 22.787 -2.578 99.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1692.600S Thu Feb 8 08:43:55 2018 -100.73607 -100.72857 -18.82441 -18.82411 -18.79715 -14.23694 -10.02610 -10.01296 -10.01128 -10.00130 -9.98986 -9.96981 -9.96960 -9.96906 -9.96601 -9.95731 -9.95623 -9.95455 -9.94797 -9.21499 -9.20753 -7.04104 -7.03338 -7.02699 -7.02638 -7.01966 -7.01898 -1.13612 -0.98901 -0.97958 -0.87021 -0.84654 -0.82387 -0.80107 -0.77456 -0.74676 -0.72813 -0.69585 -0.67075 -0.65422 -0.60015 -0.58455 -0.55687 -0.54008 -0.50728 -0.50008 -0.49298 -0.49122 -0.47578 -0.46180 -0.44702 -0.43942 -0.42846 -0.42720 -0.42056 -0.40764 -0.38659 -0.38465 -0.38175 -0.37133 -0.36676 -0.35051 -0.34246 -0.31395 -0.30076 -0.29429 -0.29243 -0.28865 -0.28164 -0.27573 -0.27305 -0.26062 -0.24283 -0.23952 -0.16440 -0.15665 -0.10010 -0.07455 -0.05181 -0.04655 -0.03614 -0.02390 0.03597 0.06329 0.07964 0.08604 0.09708 0.10047 0.11144 0.12375 0.12679 0.13210 0.14938 0.15716 0.16869 0.18690 0.19173 0.20182 0.21425 0.21802 0.22773 0.23213 0.24134 0.24620 0.25694 0.26040 0.27077 0.27396 0.29027 0.30186 0.30469 0.30770 0.31605 0.32303 0.33638 0.33806 0.34385 0.34521 0.34948 0.35229 0.35370 0.36658 0.37504 0.38954 0.40512 0.40836 0.41059 0.42498 0.42606 0.44192 0.45454 0.48148 0.48312 0.49399 0.50146 0.50753 0.51342 0.51981 0.53489 0.54449 0.55268 0.57379 0.57972 0.59799 0.60616 0.61844 0.64193 0.64923 0.66485 0.66957 0.67472 0.67918 0.70373 0.72673 0.73515 0.74134 0.75222 0.76077 0.77452 0.78513 0.81617 0.82535 0.84108 0.87443 0.89931 0.91646 0.93678 0.95560 0.96553 0.97580 0.98892 1.02022 1.03482 1.06037 1.08893 1.12259 1.13135 1.16148 1.16532 1.20167 1.23857 1.27431 1.32601 1.33948 1.37260 1.41971 1.55225 1.66901 1.74381 5.84446 5.85092 5.87729 5.87984 5.88382 5.88605 8.78597 8.82835 22.18044 22.39094 22.46027 22.52385 22.53823 22.57507 22.59832 22.63974 22.65758 22.68147 22.69437 22.74478 22.75934 31.31526 41.43101 41.51433 41.53571 217.68925 217.73828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N C C C C C C C C C C C C C H H H H H -0.007868 -0.021977 -0.137294 -0.185969 -0.207611 0.019825 0.203185 0.345044 0.198379 0.200917 -0.310430 0.276071 -0.417626 -0.337142 -0.389090 -0.321389 -0.104866 -0.211082 -0.107560 0.313795 0.320695 0.306987 0.309511 0.265494 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 Cl Cl O O O N C C C C C C C C C C C C C -0.007868 -0.021977 -0.137294 -0.185969 -0.207611 0.019825 0.203185 0.345044 0.198379 0.200917 -0.310430 0.276071 -0.103830 -0.016447 -0.082103 -0.011877 -0.104866 0.054411 -0.107560 0.00000 1.64965601e-01 -1.28586689e-01 -1.88088933e-02 3.41945524e+02 1.90966206e+00 2.01467752e+02 2.75161104e+00 -8.13465615e-01 6.31918520e+01 -4.7206 -0.0028 -0.0025 -0.0012 2.1197 4.5025 26.9573 40.1106 66.5110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9375 40.1023 66.5090 123.3893 124.4563 147.7065 171.5675 185.7941 202.5997 236.1126 241.9149 293.4097 329.2495 364.7017 374.4870 388.1816 416.6453 433.5513 461.8098 498.6678 536.8564 562.9210 597.8686 615.0247 656.8134 662.0923 697.0268 712.5390 727.7968 762.3542 814.9457 815.6014 852.7238 858.9803 914.1635 924.8739 946.2740 962.5829 988.2367 1000.8875 1063.8827 1083.0705 1110.0897 1155.7431 1177.2508 1197.4508 1204.6553 1231.6233 1264.8585 1338.6574 1366.4842 1385.2895 1415.4294 1422.8888 1436.5874 1470.1187 1557.8783 1574.2459 1595.6468 1608.3845 1639.1262 3168.9222 3169.6333 3170.0902 3189.6586 3222.8156 15.8978 15.7263 7.7682 14.8122 12.8266 6.3645 16.5270 5.1165 13.8790 7.8133 12.9878 12.0176 8.1718 9.0536 7.8603 8.0059 4.7350 7.5394 4.5923 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