Gaussian 09 GINC-KIMIK2079 CBGUSER 000255685 EM64L-G09RevD.01 13-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 285.0828999999999 0 1 AuxInfo=1/0/N:14,16,8,9,10,11,13,12,17,15,2,1,7,5,6,4,3/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28ClClSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s4s8;s4s9;s3;s12;s12;s1s13;s14;s2s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23234.inp" -scrdir="/scratch/" chk=000255685.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255685 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 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 15 17 5 6 7 12 10 11 8 9 10 18 19 11 20 21 22 23 24 25 13 14 15 26 16 27 17 17 28 1.7096 1.7111 1.4505 1.4483 1.7333 1.7402 1.4426 1.4426 1.49 1.4902 1.5387 1.1098 1.1162 1.5382 1.1151 1.1155 1.1037 1.1084 1.1046 1.105 1.3971 1.3975 1.3978 1.0996 1.3994 1.0959 1.4033 1.3971 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 5 5 5 6 6 7 10 3 3 8 7 7 7 10 10 18 7 7 7 11 11 20 4 4 4 8 8 22 4 4 4 9 9 24 3 3 13 12 12 15 12 12 16 1 1 13 14 14 17 2 2 15 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 12 7 12 12 11 8 9 9 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 13 14 14 15 26 26 16 27 27 13 17 17 17 28 28 15 16 16 120.1209 109.1916 108.0832 106.3668 109.6315 101.9314 112.9999 115.4789 115.0811 111.0008 111.8285 110.2826 107.3217 110.9233 109.6693 106.614 112.3118 107.3233 109.7715 109.7843 110.7094 106.7314 109.8522 102.3037 109.4319 112.6132 112.077 110.1049 110.6162 109.0453 102.1694 112.5837 112.2565 109.646 119.2751 119.8681 120.8528 119.0863 120.7963 120.1151 120.1416 120.4397 119.4179 119.823 120.0281 120.1489 119.156 120.5473 120.2966 119.7108 119.6776 120.6116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 5 5 6 6 12 12 5 5 6 6 7 7 11 11 11 10 10 10 3 3 3 9 9 9 3 3 3 8 8 8 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 3 3 14 14 3 3 13 13 12 12 26 26 12 12 27 27 1 1 13 13 14 14 28 28 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 9 8 9 8 9 13 14 13 14 13 14 8 22 23 9 24 25 10 18 19 10 18 19 11 20 21 11 20 21 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 15 26 15 26 16 27 16 27 1 17 1 17 17 28 17 28 2 16 2 16 2 15 2 15 -29.2335 102.1694 -160.2307 -28.8278 84.938 -143.6591 5.2692 -174.0194 137.8751 -41.4135 -109.7196 70.9918 -58.8904 -178.7026 64.5527 57.6839 -66.6446 177.3601 81.0393 -42.8893 -158.6469 -52.2677 -176.1963 68.0461 -82.5818 156.6707 41.0397 50.9238 -69.8237 174.5453 55.6721 168.9889 -66.2071 179.2402 -67.443 57.361 -63.2605 50.0563 174.8602 -53.0451 69.2356 -166.4554 66.2735 -171.4458 -47.1368 -176.1412 -53.8605 70.4485 -179.9089 -0.4663 -0.6275 178.8151 179.8214 0.1555 0.5442 -179.1217 -179.7551 0.304 0.7985 -179.1425 -0.1296 -179.9692 179.5397 -0.2999 0.1085 -179.8387 -179.9507 0.1021 179.8627 -0.19 -0.2973 179.65 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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 28 28 28 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= 9316 NPrTT= 45537 LenC2= 8015 LenP2D= 25310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.20D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00533 0.00720 0.01107 0.01275 0.01699 0.01780 0.02072 0.02088 0.02093 0.02104 0.02114 0.02118 0.02124 0.02143 0.03049 0.04148 0.04908 0.04985 0.05344 0.05652 0.06091 0.06296 0.08496 0.09183 0.09571 0.09696 0.09838 0.10333 0.10800 0.11501 0.12091 0.12570 0.12872 0.13457 0.13629 0.15311 0.15951 0.15992 0.16010 0.16883 0.17704 0.18769 0.21811 0.22666 0.23078 0.24513 0.24892 0.25002 0.25179 0.26155 0.27699 0.28739 0.30966 0.32039 0.32145 0.32309 0.32570 0.32710 0.32917 0.33164 0.33248 0.33449 0.33748 0.34136 0.34527 0.34636 0.34891 0.38037 0.38483 0.41410 0.42084 0.42830 0.45427 0.45907 0.46090 0.48264 0.95201 RFO step: Lambda=-7.31143701D-07. 1 2 3 0.00194553 0.00000154 0.00000000 0.00000254 0.00000241 0.00000241 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 A48 A49 A50 A51 A52 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 D66 D67 D68 D69 D70 D71 D72 3.41006 3.40930 3.09712 3.08518 3.66302 3.56897 2.78644 2.78323 2.83298 2.83009 2.91778 2.08786 2.09318 2.91171 2.09284 2.08687 2.08306 2.09573 2.10070 2.08316 2.64826 2.65277 2.66629 2.06894 2.66510 2.06616 2.67217 2.67096 2.06642 2.13098 1.96516 1.85102 1.84806 1.88359 1.74528 1.91847 1.93006 1.91685 1.97095 1.99169 1.90791 1.82413 1.93471 1.91549 1.88419 1.98893 1.82596 1.89174 1.92346 1.93376 1.89517 1.92836 1.84238 1.92631 1.93112 1.92159 1.91274 1.93598 1.92263 1.84331 1.92230 1.93466 1.90338 2.04527 2.07470 2.16259 2.05304 2.10655 2.12325 2.05369 2.11432 2.11504 2.06941 2.11759 2.09618 2.09539 2.10481 2.08299 2.11155 2.06628 2.10534 -0.26180 1.92498 -2.63181 -0.44503 1.69614 -2.40027 0.17518 -2.92983 2.48583 -0.61918 -1.86991 1.30825 -1.06011 3.13474 1.06934 1.06228 -1.07069 -3.12367 1.39769 -0.77976 -2.79305 -0.75817 -2.93561 1.33428 -1.40860 2.77265 0.75312 0.75454 -1.34740 2.91626 0.91532 2.94930 -1.21689 3.07843 -1.17078 0.94622 -1.12501 0.90897 3.02596 -0.91312 1.22004 -2.95510 1.13325 -3.01677 -0.90873 -3.05199 -0.91883 1.18921 -3.11923 -0.00562 -0.01623 3.09738 3.11723 -0.00759 0.01484 -3.10998 -3.14155 0.00392 0.02831 -3.10940 -0.00112 3.14124 3.12369 -0.01713 0.00586 -3.12867 -3.13972 0.00894 3.13811 -0.01038 -0.00424 3.13046 0.00016 0.00014 0.00012 -0.00019 -0.00016 -0.00042 -0.00006 -0.00006 -0.00005 0.00000 -0.00001 0.00004 0.00000 0.00003 0.00000 0.00002 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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 0.00024 0.00026 -0.00008 -0.00043 -0.00125 -0.00156 -0.00013 -0.00004 -0.00034 -0.00007 0.00010 0.00001 -0.00001 0.00012 -0.00007 0.00000 0.00004 0.00001 0.00003 0.00004 0.00014 0.00023 -0.00016 0.00007 -0.00016 0.00001 0.00005 -0.00004 0.00003 0.00018 0.00056 0.00001 -0.00067 -0.00012 0.00002 -0.00025 0.00025 -0.00031 -0.00017 0.00011 0.00023 0.00007 -0.00030 -0.00010 0.00002 -0.00001 0.00001 0.00006 -0.00008 -0.00014 0.00016 0.00013 -0.00015 -0.00012 0.00010 -0.00001 0.00005 0.00019 -0.00010 -0.00015 -0.00002 0.00011 -0.00003 0.00025 0.00028 -0.00053 0.00041 -0.00024 -0.00018 0.00019 -0.00009 -0.00010 0.00007 0.00001 -0.00009 0.00013 -0.00005 -0.00008 0.00003 0.00009 -0.00011 -0.00322 -0.00343 -0.00333 -0.00354 -0.00301 -0.00323 0.00009 0.00015 0.00024 0.00030 -0.00053 -0.00047 0.00019 0.00009 0.00018 -0.00017 -0.00020 -0.00002 -0.00043 -0.00029 -0.00045 -0.00012 0.00002 -0.00014 0.00005 0.00014 -0.00009 0.00006 0.00015 -0.00008 0.00018 0.00013 0.00025 0.00033 0.00028 0.00040 0.00010 0.00005 0.00017 -0.00009 -0.00010 -0.00009 -0.00013 -0.00014 -0.00013 -0.00006 -0.00007 -0.00006 0.00028 0.00020 0.00024 0.00016 -0.00032 -0.00020 -0.00028 -0.00016 -0.00012 -0.00009 -0.00003 0.00000 0.00017 0.00015 0.00005 0.00003 -0.00004 0.00003 -0.00007 0.00000 0.00002 -0.00004 0.00004 -0.00002 0.00026 0.00018 0.00014 -0.00004 -0.00038 -0.00089 -0.00004 -0.00003 0.00008 0.00016 -0.00009 0.00008 -0.00001 0.00002 0.00004 0.00001 0.00000 0.00007 0.00000 -0.00004 0.00000 0.00001 -0.00012 0.00000 -0.00003 0.00000 -0.00023 -0.00010 -0.00003 -0.00008 -0.00013 0.00003 0.00015 -0.00016 0.00025 0.00016 -0.00006 0.00068 0.00004 -0.00004 -0.00001 0.00043 -0.00022 -0.00002 -0.00011 -0.00019 0.00028 0.00009 0.00000 -0.00009 -0.00006 -0.00008 0.00010 -0.00012 0.00005 0.00009 -0.00003 -0.00007 -0.00004 0.00004 -0.00015 0.00005 0.00018 0.00032 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-0.00018 -0.00006 0.00014 0.00002 0.00012 0.00000 3.41055 3.40974 3.09718 3.08472 3.66139 3.56652 2.78628 2.78316 2.83271 2.83018 2.91779 2.08796 2.09316 2.91186 2.09281 2.08688 2.08309 2.09580 2.10073 2.08316 2.64840 2.65301 2.66601 2.06901 2.66490 2.06616 2.67199 2.67083 2.06643 2.13108 1.96559 1.85105 1.84753 1.88331 1.74555 1.91838 1.93026 1.91723 1.97083 1.99175 1.90814 1.82463 1.93418 1.91537 1.88410 1.98873 1.82626 1.89189 1.92339 1.93353 1.89527 1.92841 1.84232 1.92607 1.93127 1.92167 1.91276 1.93611 1.92249 1.84320 1.92213 1.93481 1.90353 2.04584 2.07478 2.16193 2.05341 2.10636 2.12307 2.05405 2.11406 2.11496 2.06943 2.11754 2.09620 2.09535 2.10486 2.08298 2.11156 2.06631 2.10530 -0.26454 1.92250 -2.63458 -0.44754 1.69373 -2.40241 0.17639 -2.92839 2.48700 -0.61778 -1.86930 1.30911 -1.05993 3.13475 1.06948 1.06223 -1.07051 -3.12353 1.39791 -0.77907 -2.79260 -0.75850 -2.93548 1.33417 -1.40876 2.77249 0.75264 0.75483 -1.34709 2.91624 0.91547 2.94950 -1.21652 3.07852 -1.17065 0.94652 -1.12545 0.90858 3.02574 -0.91332 1.21963 -2.95534 1.13325 -3.01698 -0.90877 -3.05207 -0.91911 1.18910 -3.11904 -0.00532 -0.01627 3.09744 3.11701 -0.00786 0.01485 -3.11002 -3.14150 0.00399 0.02826 -3.10944 -0.00112 3.14126 3.12374 -0.01707 0.00570 -3.12870 -3.13990 0.00888 3.13825 -0.01035 -0.00412 3.13046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000423 0.000051 0.007000 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.314880e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 4 4 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 15 17 5 6 7 12 10 11 8 9 10 18 19 11 20 21 22 23 24 25 13 14 15 26 16 27 17 17 28 1.8045 1.8041 1.6389 1.6326 1.9384 1.8886 1.4745 1.4728 1.4991 1.4976 1.544 1.1048 1.1077 1.5408 1.1075 1.1043 1.1023 1.109 1.1116 1.1024 1.4014 1.4038 1.4109 1.0948 1.4103 1.0934 1.4141 1.4134 1.0935 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 5 6 6 7 10 3 3 8 7 7 7 10 10 18 7 7 7 11 11 20 4 4 4 8 8 22 4 4 4 9 9 24 3 3 13 12 12 15 12 12 16 1 1 13 14 14 17 2 2 15 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 12 7 12 12 11 8 9 9 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 13 14 14 15 26 26 16 27 27 13 17 17 17 28 28 15 16 16 122.096 112.5956 106.0558 105.886 107.9216 99.9973 109.9203 110.5843 109.8273 112.927 114.1151 109.3153 104.5149 110.8505 109.7494 107.9563 113.9573 104.6198 108.3885 110.2064 110.7962 108.5854 110.4868 105.5607 110.3694 110.6453 110.0991 109.5919 110.9235 110.1587 105.6139 110.1395 110.8477 109.0558 117.1855 118.8714 123.9072 117.6307 120.6961 121.653 117.6679 121.1419 121.1831 118.5685 121.329 120.1021 120.0568 120.5969 119.3463 120.9827 118.3889 120.6271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 5 5 6 6 12 12 5 5 6 6 7 7 11 11 11 10 10 10 3 3 3 9 9 9 3 3 3 8 8 8 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 3 3 14 14 3 3 13 13 12 12 26 26 12 12 27 27 1 1 13 13 14 14 28 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 9 8 9 8 9 13 14 13 14 13 14 8 22 23 9 24 25 10 18 19 10 18 19 11 20 21 11 20 21 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 15 26 15 26 16 27 16 27 1 17 1 17 17 28 17 28 2 16 2 16 2 15 2 -15.0002 110.293 -150.7918 -25.4986 97.1817 -137.5251 10.0373 -167.8671 142.4278 -35.4766 -107.1382 74.9574 -60.7396 179.6073 61.2685 60.864 -61.3462 -178.9732 80.0816 -44.6769 -160.0298 -43.4397 -168.1983 76.4488 -80.7069 158.8609 43.1507 43.2317 -77.2004 167.0894 52.4441 168.9823 -69.7229 176.3812 -67.0805 54.2143 -64.4583 52.08 173.3747 -52.3182 69.9032 -169.315 64.9304 -172.8483 -52.0664 -174.8663 -52.6449 68.1369 -178.7188 -0.3222 -0.9301 177.4666 178.6042 -0.4349 0.8504 -178.1888 -179.9974 0.2247 1.6222 -178.1556 -0.0643 179.9796 178.9744 -0.9816 0.3356 -179.2594 -179.8928 0.5122 179.8003 -0.5945 -0.2431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.0828999999999 AuxInfo=1/0/N:14,16,8,9,10,11,13,12,17,15,2,1,7,5,6,4,3/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28ClClSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s4s8;s4s9;s3;s12;s12;s1s13;s14;s2s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.106832 0.000000 5.397061 6.233071 0.000000 8.344886 9.480359 4.000850 0.000000 5.295767 6.822694 1.450522 3.929003 0.000000 6.421610 6.856071 1.448322 4.604775 2.512001 0.000000 6.209155 6.809207 1.733287 2.882310 2.600242 2.552780 0.000000 6.125993 7.143084 2.728766 2.440628 2.932327 3.872940 1.489961 0.000000 7.675011 8.104121 2.723029 2.451492 3.543137 2.855975 1.490219 2.456056 0.000000 7.075239 8.476159 3.416993 1.442642 3.085403 4.420536 2.508525 1.538748 2.878151 0.000000 8.442685 9.296642 3.435534 1.442559 3.686492 3.608942 2.515447 2.875249 1.538241 2.405927 0.000000 3.985062 4.492830 1.740246 5.366152 2.588343 2.611450 2.698135 3.432038 3.980868 4.543489 4.980543 0.000000 2.693214 3.998049 2.712622 6.015639 2.880614 3.778950 3.673435 3.934117 5.084486 4.927780 5.887426 1.397133 0.000000 4.503028 3.987293 2.721005 6.158311 3.876282 3.064760 3.288674 4.230019 4.347619 5.520818 5.623399 1.397525 2.430577 0.000000 1.709584 2.697576 4.009479 7.263547 4.276258 4.934116 4.818136 5.025650 6.237253 6.147585 7.168812 2.409267 1.397805 2.793458 0.000000 4.002253 2.691973 4.024496 7.388636 5.009550 4.418914 4.540449 5.268898 5.659825 6.639648 6.959944 2.423911 2.816748 1.399372 2.432627 0.000000 2.700537 1.711051 4.522036 7.866210 5.160108 5.188932 5.169615 5.598256 6.475802 6.900476 7.629201 2.781797 2.427624 2.411445 1.403273 1.397092 0.000000 5.132343 6.394950 2.830395 3.407249 2.828058 4.191682 2.144312 1.109807 3.422188 2.195250 3.887253 3.059638 3.193426 3.995038 4.193826 4.841338 4.914792 0.000000 6.688481 7.415494 3.644694 2.728285 4.031065 4.660264 2.110982 1.116210 2.741345 2.184011 3.290203 4.133531 4.673819 4.664366 5.585465 5.585573 5.984828 1.784933 0.000000 8.178225 8.365173 3.633896 2.767294 4.515105 3.807384 2.110442 2.756547 1.115150 3.328616 2.184258 4.605816 5.706146 4.756706 6.728199 5.951130 6.829440 3.763094 2.570136 0.000000 7.958593 8.144974 2.802229 3.417594 3.833711 2.359304 2.142397 3.422216 1.115541 3.879129 2.196417 4.043666 5.301439 4.206275 6.418722 5.555347 6.521187 4.264443 3.761334 1.790041 0.000000 7.455304 9.007685 4.432504 1.994463 3.984868 5.507810 3.471808 2.211749 3.839118 1.103671 3.288360 5.383306 5.587039 6.366213 6.710265 7.378575 7.520505 2.620939 2.497559 4.086280 4.893214 0.000000 6.819620 8.484542 3.160742 2.091340 2.409085 4.154637 2.849321 2.208700 3.318371 1.108397 2.702570 4.413137 4.673493 5.564219 5.980756 6.706979 6.874612 2.551748 3.121547 4.034689 4.128743 1.813183 0.000000 8.328832 9.380804 3.220609 2.083552 3.208432 3.264811 2.887178 3.349749 2.211679 2.712132 1.104643 4.921501 5.758536 5.708698 7.111352 7.077228 7.678181 4.186857 4.029431 3.119817 2.535543 3.657656 2.537912 0.000000 9.523489 10.253275 4.455690 1.993490 4.762180 4.420643 3.471444 3.822059 2.207879 3.287835 1.104982 5.985485 6.955651 6.505041 8.215357 7.843213 8.600973 4.885292 4.020397 2.476997 2.636051 3.986922 3.661271 1.806095 0.000000 2.849884 4.866725 2.869018 5.781522 2.461296 4.066179 3.884462 3.884046 5.275036 4.578450 5.803173 2.175848 1.099625 3.429732 2.169202 3.916295 3.425030 3.069611 4.756799 5.988441 5.602913 5.155789 4.145854 5.560415 6.903875 0.000000 5.598891 4.851785 2.875304 6.035415 4.243893 2.788452 3.200999 4.395392 3.918294 5.650479 5.307364 2.169316 3.423807 1.095900 3.889330 2.160034 3.403617 4.431047 4.731338 4.249479 3.571056 6.564922 5.777110 5.460657 6.061857 4.335465 0.000000 4.864320 2.847417 4.889485 8.127319 5.990584 5.083602 5.261260 6.069088 6.224635 7.488422 7.622558 3.416218 3.908312 2.168526 3.422188 1.091576 2.163814 5.733479 6.256698 6.391409 6.020072 8.232247 7.632772 7.807672 8.422559 5.007835 2.492491 0.000000 0.8212274 0.1719218 0.1608092 -18.76207 -14.03678 -9.99995 -9.99852 -9.96519 -9.95823 -9.95418 -9.95294 -9.95050 -9.94642 -9.94558 -9.94365 -9.21867 -9.21724 -7.94281 -7.04420 -7.04286 -7.03067 -7.02951 -7.02910 -7.02811 -5.96274 -5.95975 -5.95811 -1.10599 -0.98192 -0.95602 -0.88670 -0.87303 -0.83099 -0.81806 -0.74131 -0.71782 -0.71334 -0.67198 -0.62346 -0.60944 -0.60154 -0.57277 -0.54226 -0.49769 -0.48681 -0.48502 -0.46484 -0.44324 -0.44055 -0.43695 -0.43313 -0.42735 -0.42206 -0.41170 -0.40624 -0.39024 -0.37711 -0.36816 -0.36706 -0.33846 -0.33587 -0.33398 -0.32677 -0.31215 -0.30674 -0.29349 -0.28600 -0.27801 -0.27068 -0.26701 -0.25851 -0.24879 -0.23330 -0.19351 -0.09465 -0.08092 -0.03159 -0.00714 0.02537 0.03281 0.04387 0.04781 0.06078 0.07771 0.08097 0.10031 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1.17434 0.81398 0.75042 0.54650 0.90467 0.76505 0.95741 -0.04913 0.19570 0.19812 1.17437 0.81404 0.75646 0.52502 0.92209 0.75403 0.94451 0.02516 0.18567 0.11173 1.17431 0.81391 0.74601 0.61804 0.92161 0.85599 0.83984 -0.01773 0.23872 -0.11621 1.17436 0.81406 0.75479 0.50806 0.91877 0.77761 0.93163 -0.00812 0.21642 0.08502 1.17435 0.81389 0.75124 0.62505 0.81330 0.83692 0.95597 -0.04300 0.23282 -0.01148 0.51026 0.25775 0.50573 0.24988 0.50627 0.25428 0.50169 0.23571 0.51516 0.26606 0.50926 0.24659 0.51433 0.26737 0.51417 0.26212 0.50042 0.18761 0.50828 0.21666 0.51035 0.22003 -1.8083 -2.5552 1.7592 3.5908 -127.9784 -128.0483 -115.6469 -1.6804 0.3334 0.0189 -4.0872 -4.1571 8.2443 -1.6804 0.3334 0.0189 136.0980 -52.4090 53.4783 38.6918 8.9786 52.0396 47.4939 -22.3531 4.2105 -2.6710 -6835.1954 -724.5575 -1095.9401 454.8115 -205.6609 288.4827 -37.3556 -293.6073 -21.2461 -1291.3625 -1225.0140 -321.9104 -22.3884 -101.1144 69.3903 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 0 285.0828999999999 AuxInfo=1/0/N:14,16,8,9,10,11,13,12,17,15,2,1,7,5,6,4,3/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28ClClSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s4s8;s4s9;s3;s12;s12;s1s13;s14;s2s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.281060 0.000000 5.573474 6.462318 0.000000 8.756069 9.918286 4.128400 0.000000 5.407312 7.083238 1.638924 4.270290 0.000000 6.745638 7.128044 1.632609 4.715453 2.862676 0.000000 6.430734 7.087719 1.938386 2.935800 2.980717 2.855735 0.000000 6.439364 7.618511 2.836925 2.480296 3.120398 4.094413 1.499147 0.000000 7.869821 8.298817 2.823030 2.482772 3.900674 2.971174 1.497620 2.497908 0.000000 7.506993 8.991124 3.507490 1.474523 3.304735 4.554014 2.553997 1.544022 2.903150 0.000000 8.723621 9.552662 3.494430 1.472820 4.026059 3.613807 2.547735 2.895762 1.540811 2.413146 0.000000 4.066593 4.573998 1.888617 5.659020 2.822250 2.851296 2.931771 3.726173 4.123827 4.855195 5.153964 0.000000 2.771675 4.118666 2.819436 6.327438 3.010188 4.028044 3.848508 4.180918 5.210237 5.257021 6.078791 1.401401 0.000000 4.644593 4.092639 2.845652 6.414112 4.110502 3.198692 3.516279 4.583220 4.451826 5.830121 5.727966 1.403785 2.475765 0.000000 1.804525 2.807302 4.135485 7.607210 4.409452 5.173963 5.002785 5.335282 6.365769 6.531643 7.367556 2.405972 1.410941 2.840194 0.000000 4.128423 2.770810 4.153309 7.679292 5.216859 4.562881 4.754633 5.654409 5.766942 6.998090 7.083369 2.407942 2.841784 1.410309 2.456355 0.000000 2.812359 1.804125 4.658383 8.198825 5.334058 5.388135 5.371664 5.967980 6.595835 7.295004 7.797350 2.770142 2.447773 2.446113 1.414051 1.413411 0.000000 5.475724 6.965325 2.858646 3.440846 2.821429 4.377016 2.136316 1.104848 3.434801 2.195237 3.874527 3.348412 3.448239 4.387559 4.555996 5.298000 5.362339 0.000000 6.921223 7.868175 3.760787 2.771132 4.207894 4.908405 2.075267 1.107664 2.815962 2.183287 3.347635 4.389403 4.851411 5.032194 5.835623 5.986654 6.332909 1.789465 0.000000 8.358943 8.569718 3.747804 2.785717 4.859270 3.939879 2.075247 2.823869 1.107483 3.366533 2.186190 4.752028 5.822262 4.896372 6.853228 6.093335 6.964476 3.822606 2.692362 0.000000 8.024769 8.166382 2.811113 3.439982 4.128143 2.364438 2.122697 3.424919 1.104324 3.870518 2.191320 4.044133 5.298415 4.139325 6.401801 5.489258 6.477385 4.221136 3.813757 1.796008 0.000000 7.869583 9.555468 4.492477 2.064301 4.097198 5.634644 3.490717 2.190721 3.885642 1.102306 3.338851 5.672473 5.886762 6.688146 7.088673 7.762523 7.932154 2.590457 2.480156 4.161367 4.907405 0.000000 7.275359 8.972437 3.185817 2.131314 2.569911 4.210564 2.899794 2.188785 3.312460 1.109010 2.682331 4.691699 5.008751 5.807267 6.363185 7.004440 7.236617 2.503596 3.100934 4.040858 4.075690 1.806879 0.000000 8.553459 9.550366 3.172428 2.129180 3.465881 3.143188 2.896565 3.307639 2.188452 2.680487 1.111641 5.009254 5.885419 5.705011 7.239218 7.094420 7.756584 4.087402 4.027403 3.104837 2.491934 3.663646 2.468620 0.000000 9.780280 10.447896 4.475225 2.063585 5.077654 4.317392 3.487578 3.881846 2.190494 3.339718 1.102361 6.107820 7.111157 6.539504 8.373258 7.897582 8.712988 4.912097 4.146323 2.487431 2.596456 4.117332 3.663587 1.803087 0.000000 2.922483 5.000204 2.918171 6.077542 2.494185 4.298844 4.006033 4.027203 5.380604 4.865813 5.996723 2.174644 1.094837 3.458529 2.193334 3.935974 3.450442 3.165955 4.815173 6.071969 5.600835 5.395972 4.477765 5.712330 7.076634 0.000000 5.737488 4.957368 2.969288 6.236525 4.476703 2.831683 3.427949 4.732709 4.011534 5.903297 5.359267 2.180270 3.460087 1.093363 3.933270 2.186598 3.444632 4.789111 5.126736 4.407214 3.490364 6.842178 5.937989 5.387223 6.034288 4.350094 0.000000 4.982157 2.877810 5.025760 8.416518 6.213509 5.201345 5.485027 6.482387 6.336854 7.854761 7.736103 3.410268 3.935103 2.180514 3.440346 1.093503 2.169887 6.222243 6.712796 6.552732 5.955763 8.638424 7.923579 7.806291 8.458701 5.029309 2.533069 0.000000 0.7618554 0.1591558 0.1481949 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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 45537 LenC2= 7907 LenP2D= 24722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.50D-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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1984.36279074788 -1984.32852587866 0.034264869229 -1984.72941907460 -0.400893195943 -1984.76429180103 -0.034872726434 -1984.89712154393 -0.132829742897 -1984.90076100237 -0.003639458441 -1984.90223089391 -0.001469891537 -1984.90247230072 -0.000241406816 -1984.90248125782 -0.000008957099 -1984.90248193728 -0.000000679461 -1984.90237415680 0.000107780487 -1984.90237467780 -0.000000521002 -1984.90237433120 0.000000346601 -1984.90237478553 -0.000000454332 -1984.90237480073 -0.000000015204 -1984.90237480150 -0.000000000764 -1984.90237480164 -0.000000000140 -1984.90237480161 0.000000000032 -1984.90237480155 0.000000000056 -1984.90237480 19 1.980151559594e+03 -8.010033264734e+03 2.384180050761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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. -7.11443638e-01 -1.00530411e+00 6.92134061e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.021295976 -0.001555829 -0.043239754 -0.046264234 -0.007834580 0.004882211 -0.049754200 -0.102809925 0.027678656 0.015433777 -0.014450256 -0.000547605 0.045188463 0.037350870 -0.176416237 0.044532500 0.118540628 0.133491168 0.020781124 -0.040778752 0.014438606 -0.009381545 -0.007721514 -0.005630211 0.001682034 0.004837542 0.017431549 0.000289387 -0.003454230 -0.009667112 0.007148738 0.000010359 0.006091350 -0.051434045 -0.009926366 -0.000953572 0.007605849 0.000589963 -0.010330919 0.004370111 0.000598644 0.015624369 0.018461087 0.002349502 0.025541186 0.005228603 0.001163363 0.006678005 0.025218538 0.003921507 0.000008370 0.001641607 0.001430915 0.001277536 0.000564636 0.006667026 -0.000647606 -0.001670832 0.003337387 -0.005014774 -0.000499734 -0.003940364 -0.006025410 -0.007211188 0.000636356 -0.002942924 -0.004492299 -0.000846872 -0.001023082 -0.002298398 0.006212845 0.002031053 -0.003055365 0.005814332 0.004828463 -0.000349716 0.000012199 0.003170608 0.000586870 0.000057869 -0.001253210 -0.001025792 -0.000212619 0.000519286 0.176416237 0.033714735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1984.98282847973 -1984.98293526811 -0.000106788375 -1984.98288308808 0.000052180026 -1984.98293666786 -0.000053579778 -1984.98293974434 -0.000003076480 -1984.98302047953 -0.000080735192 -1984.98302015047 0.000000329058 -1984.98301996499 0.000000185484 -1984.98302094905 -0.000000984066 -1984.98302100116 -0.000000052111 -1984.98302101053 -0.000000009371 -1984.98302101121 -0.000000000677 -1984.98302101127 -0.000000000056 -1984.98302101122 0.000000000044 -1984.98302101 14 1.978228632997e+03 -7.877247037901e+03 2.319424735481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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. (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 O O V V V V V V V V V V V V V V V V V V V 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0.56659 0.46765 -1.07090 0.49168 -1.02382 -0.30375 0.10705 -0.90626 1.52446 0.75952 0.00859 0.49818 0.29507 -0.94986 -0.27023 -1.75852 -1.48168 -1.55071 -0.48423 -0.59374 1.87946 0.27285 -2.54307 -1.13285 -0.75821 -0.27076 0.11807 -0.02967 -0.13127 0.08291 0.03614 0.00482 0.00194 0.03465 -0.06468 0.08599 -0.10513 -0.21990 0.15080 -0.05581 -0.00799 0.02106 -0.08258 -0.13687 0.00249 -0.06544 0.00491 0.02672 0.08118 0.00939 -0.03866 0.01921 0.00151 -0.02200 -0.04707 0.02924 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22399 0.97496 1.00972 1.09586 0.92188 1.79782 1.80230 1.78703 0.22738 0.22762 0.22842 0.86418 0.91460 0.72511 0.83761 0.95931 0.64394 0.74385 1.22400 0.97490 1.00987 1.09507 0.92170 1.78148 1.80195 1.80376 0.22886 0.22766 0.22688 0.65408 0.91007 0.94035 0.54197 0.95388 0.94043 0.74108 1.22730 0.97878 1.00419 1.14441 0.61344 1.79755 1.79647 1.79581 0.20980 0.20989 0.20814 0.69864 0.68401 0.69610 0.54258 0.47507 0.27567 1.13243 0.85934 0.95098 0.90124 1.15387 1.19103 1.05357 0.37744 0.37846 0.24634 1.13286 0.85890 0.97952 1.01551 1.23198 1.19244 0.83424 0.50115 0.48301 0.29573 1.13287 0.85889 0.98050 1.01983 1.21457 1.05164 0.99109 0.49086 0.40334 0.38223 1.15994 0.83026 0.87136 0.83891 1.08125 0.81161 0.95353 0.33624 0.20911 0.17026 1.17432 0.81420 0.73673 0.61542 0.91621 0.87326 0.84606 0.13575 0.16036 0.12901 1.17431 0.81421 0.73578 0.62280 0.81148 0.96769 0.86248 0.06296 0.24274 0.12207 1.17440 0.81420 0.74544 0.60296 0.78372 0.98085 0.82707 0.05623 0.21083 0.09453 1.17440 0.81420 0.74616 0.59709 0.91554 0.84334 0.83177 0.13396 0.12403 0.10725 1.17445 0.81391 0.75319 0.55739 0.78819 0.83737 0.94422 -0.06157 0.24374 -0.06480 1.17436 0.81401 0.75354 0.54436 0.89544 0.76588 0.96134 -0.04330 0.19726 0.18679 1.17438 0.81408 0.75745 0.53175 0.91661 0.75836 0.94013 0.03590 0.19929 0.10310 1.17445 0.81394 0.74273 0.66641 0.89332 0.83996 0.81540 -0.02306 0.23980 -0.11657 1.17439 0.81409 0.75704 0.51557 0.90979 0.77065 0.93117 -0.01334 0.21903 0.09520 1.17447 0.81395 0.74643 0.66178 0.77752 0.82895 0.93637 -0.02496 0.23610 -0.05542 0.51009 0.24919 0.50667 0.23886 0.50640 0.23924 0.50474 0.22342 0.51480 0.26152 0.50857 0.25288 0.51060 0.27106 0.51441 0.25892 0.49966 0.18111 0.50674 0.21115 0.50854 0.22006 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 28 Cl Cl S O O O N C C C C C C C C C C H H H H H H H H H H H 0.014419 0.019245 0.901078 -0.244714 -0.525344 -0.525820 -0.262463 -0.401324 -0.416525 -0.290225 -0.287742 0.013898 -0.249687 -0.231042 -0.046369 -0.173585 -0.095184 0.240721 0.254473 0.254360 0.271848 0.223687 0.238549 0.218337 0.226668 0.319235 0.282107 0.271401 0.00000 -3.78656856e-01 -1.10752626e+00 8.35862888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9624 -2.8151 2.1246 3.6558 -131.3099 -128.6885 -115.3253 -3.0480 -0.7624 1.8414 -6.2020 -3.5806 9.7826 -3.0480 -0.7624 1.8414 161.6092 -52.0970 55.6910 47.1482 10.6108 51.3987 56.4447 -22.6109 3.7624 -1.8128 -7590.1794 -752.2230 -1159.1246 502.0391 -180.2571 314.6174 -47.9103 -248.4834 -24.1158 -1398.6330 -1315.4791 -336.5309 -13.9525 -91.3984 69.7858 0 -1984.983021 8.916E-9 1.002E-4 -4.6110155,-2.6620736,7.2730891,-2.2660897,-0.566804,1.3690725 C01[X(C10H11Cl2N1O3S1)] -0.3786569 -1.1075263 0.8358629 @ -0.000085249 -0.000029460 -0.000143989 -0.000135389 -0.000025571 0.000003387 -0.000295193 -0.000120979 0.000240658 -0.000039729 0.000052183 0.000003581 0.000010132 0.000042608 -0.000111475 -0.000067855 -0.000149313 -0.000104448 -0.000086046 0.000102463 -0.000007691 0.000021070 0.000084466 0.000178247 -0.000075967 -0.000025090 -0.000040517 -0.000037065 -0.000041187 0.000021392 0.000034971 0.000001648 0.000009968 0.000542548 0.000069966 -0.000097237 -0.000162249 -0.000026486 0.000038177 -0.000142344 0.000001426 -0.000015783 0.000140887 0.000013368 0.000236951 0.000006300 -0.000001705 -0.000004180 0.000232570 0.000020097 -0.000082828 0.000008020 -0.000005465 -0.000053611 0.000015465 -0.000010849 -0.000039564 0.000017728 0.000013749 0.000016730 0.000024078 0.000034013 0.000014748 0.000045093 -0.000002400 0.000002020 0.000025328 0.000026935 0.000010538 -0.000021758 0.000003435 -0.000018776 0.000020920 -0.000013754 -0.000018775 0.000006834 -0.000010254 -0.000019259 0.000003123 -0.000000858 -0.000008527 -0.000006223 -0.000002988 -0.000009736 285.0828999999999 AuxInfo=1/0/N:14,16,8,9,10,11,13,12,17,15,2,1,7,5,6,4,3/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28ClClSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s4s8;s4s9;s3;s12;s12;s1s13;s14;s2s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000255685 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H11Cl2NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.0828999999999 0 1 AuxInfo=1/0/N:14,16,8,9,10,11,13,12,17,15,2,1,7,5,6,4,3/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28ClClSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s4s8;s4s9;s3;s12;s12;s1s13;s14;s2s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24159.inp" -scrdir="/scratch/" chk=000255685-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255685 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 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000500 0.000133 0.086749 0.031700 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.643656e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1594.6106477826 216 488 216 76 76 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 28 28 28 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 0 285.0828999999999 AuxInfo=1/0/N:14,16,8,9,10,11,13,12,17,15,2,1,7,5,6,4,3/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28ClClSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s4s8;s4s9;s3;s12;s12;s1s13;s14;s2s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.281060 0.000000 5.573474 6.462317 0.000000 8.756070 9.918286 4.128400 0.000000 5.407312 7.083237 1.638924 4.270291 0.000000 6.745639 7.128044 1.632609 4.715452 2.862676 0.000000 6.430734 7.087718 1.938386 2.935800 2.980718 2.855735 0.000000 6.439364 7.618511 2.836924 2.480296 3.120398 4.094412 1.499147 0.000000 7.869821 8.298817 2.823031 2.482771 3.900675 2.971174 1.497620 2.497907 0.000000 7.506993 8.991124 3.507490 1.474523 3.304735 4.554014 2.553997 1.544022 2.903149 0.000000 8.723621 9.552662 3.494430 1.472820 4.026059 3.613805 2.547735 2.895762 1.540811 2.413146 0.000000 4.066593 4.573997 1.888617 5.659020 2.822251 2.851297 2.931771 3.726173 4.123827 4.855195 5.153964 0.000000 2.771675 4.118666 2.819435 6.327438 3.010187 4.028044 3.848507 4.180918 5.210237 5.257020 6.078790 1.401401 0.000000 4.644593 4.092639 2.845652 6.414112 4.110502 3.198692 3.516279 4.583220 4.451827 5.830121 5.727965 1.403785 2.475765 0.000000 1.804525 2.807302 4.135485 7.607211 4.409452 5.173964 5.002785 5.335282 6.365769 6.531643 7.367556 2.405972 1.410941 2.840194 0.000000 4.128423 2.770810 4.153309 7.679292 5.216858 4.562881 4.754633 5.654409 5.766942 6.998089 7.083368 2.407941 2.841784 1.410309 2.456355 0.000000 2.812360 1.804125 4.658382 8.198826 5.334059 5.388135 5.371664 5.967981 6.595835 7.295004 7.797350 2.770142 2.447774 2.446113 1.414052 1.413411 0.000000 5.475724 6.965325 2.858645 3.440847 2.821429 4.377015 2.136316 1.104847 3.434800 2.195237 3.874526 3.348412 3.448239 4.387559 4.555996 5.298000 5.362339 0.000000 6.921223 7.868175 3.760786 2.771132 4.207895 4.908405 2.075267 1.107664 2.815961 2.183286 3.347635 4.389403 4.851411 5.032194 5.835623 5.986654 6.332909 1.789464 0.000000 8.358944 8.569718 3.747804 2.785717 4.859271 3.939879 2.075248 2.823869 1.107483 3.366533 2.186190 4.752028 5.822262 4.896372 6.853228 6.093336 6.964476 3.822606 2.692363 0.000000 8.024769 8.166383 2.811113 3.439982 4.128143 2.364437 2.122697 3.424919 1.104324 3.870518 2.191319 4.044133 5.298415 4.139326 6.401801 5.489258 6.477385 4.221136 3.813757 1.796008 0.000000 7.869583 9.555468 4.492477 2.064301 4.097199 5.634643 3.490717 2.190721 3.885642 1.102306 3.338851 5.672473 5.886762 6.688146 7.088673 7.762523 7.932154 2.590457 2.480156 4.161367 4.907405 0.000000 7.275359 8.972437 3.185817 2.131315 2.569911 4.210563 2.899794 2.188786 3.312460 1.109011 2.682331 4.691700 5.008751 5.807267 6.363185 7.004440 7.236617 2.503596 3.100934 4.040858 4.075690 1.806880 0.000000 8.553459 9.550366 3.172428 2.129180 3.465881 3.143188 2.896565 3.307639 2.188452 2.680487 1.111640 5.009254 5.885418 5.705011 7.239218 7.094420 7.756585 4.087401 4.027403 3.104838 2.491934 3.663645 2.468619 0.000000 9.780280 10.447896 4.475225 2.063584 5.077654 4.317391 3.487578 3.881846 2.190494 3.339718 1.102361 6.107820 7.111156 6.539504 8.373258 7.897582 8.712988 4.912096 4.146323 2.487431 2.596456 4.117332 3.663587 1.803087 0.000000 2.922483 5.000204 2.918171 6.077543 2.494185 4.298844 4.006033 4.027204 5.380604 4.865814 5.996723 2.174644 1.094838 3.458530 2.193333 3.935974 3.450442 3.165956 4.815174 6.071970 5.600836 5.395973 4.477765 5.712330 7.076635 0.000000 5.737489 4.957369 2.969288 6.236525 4.476703 2.831682 3.427949 4.732709 4.011534 5.903296 5.359267 2.180270 3.460087 1.093363 3.933271 2.186598 3.444632 4.789110 5.126736 4.407214 3.490364 6.842178 5.937989 5.387223 6.034288 4.350095 0.000000 4.982158 2.877810 5.025760 8.416518 6.213509 5.201345 5.485027 6.482388 6.336855 7.854761 7.736103 3.410268 3.935103 2.180514 3.440347 1.093504 2.169887 6.222243 6.712796 6.552732 5.955763 8.638425 7.923579 7.806291 8.458701 5.029310 2.533070 0.000000 C10H11Cl2NO3S 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 0 285.0828999999999 AuxInfo=1/0/N:14,16,8,9,10,11,13,12,17,15,2,1,7,5,6,4,3/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28ClClSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s7;s4s8;s4s9;s3;s12;s12;s1s13;s14;s2s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7618555 0.1591558 0.1481949 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= 9316 NPrTT= 45537 LenC2= 7907 LenP2D= 24722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.50D-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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1984.40911991119 -1983.93548720735 0.473632703836 -1984.03345288048 -0.097965673132 -1984.23624933579 -0.202796455302 -1984.95392210481 -0.717672769024 -1984.96501653968 -0.011094434871 -1984.97780739652 -0.012790856841 -1984.98186358805 -0.004056191529 -1984.98265170561 -0.000788117560 -1984.98277082670 -0.000119121086 -1984.98277523668 -0.000004409985 -1984.98301213271 -0.000236896031 -1984.98301205374 0.000000078970 -1984.98301228113 -0.000000227390 -1984.98301265116 -0.000000370027 -1984.98301269891 -0.000000047746 -1984.98301270507 -0.000000006160 -1984.98301270552 -0.000000000457 -1984.98301270559 -0.000000000066 -1984.98301270559 -0.000000000002 -1984.98301270562 -0.000000000028 -1984.98301271 21 1.978228460876e+03 -7.877246496706e+03 2.319424375341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752354. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.22D-14 1.15D-09 XBig12= 4.07D+02 8.22D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.22D-14 1.15D-09 XBig12= 2.48D+02 3.13D+00. 84 vectors produced by pass 2 Test12= 1.22D-14 1.15D-09 XBig12= 7.11D-01 1.43D-01. 84 vectors produced by pass 3 Test12= 1.22D-14 1.15D-09 XBig12= 1.44D-03 4.16D-03. 72 vectors produced by pass 4 Test12= 1.22D-14 1.15D-09 XBig12= 3.09D-07 4.89D-05. 12 vectors produced by pass 5 Test12= 1.22D-14 1.15D-09 XBig12= 2.59D-11 4.17D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.15D-09 XBig12= 5.39D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.053 -10.191 163.873 4.606 4.846 112.685 381.887 -38.143 388.086 12.812 22.969 257.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1706.800S 2018-02-13T04:29:26.000+01:00 -100.73450 -100.73334 -88.30812 -18.78251 -18.78111 -18.77390 -14.05896 -10.01001 -10.00964 -9.98441 -9.96446 -9.96130 -9.96098 -9.95440 -9.95402 -9.95253 -9.94856 -9.21339 -9.21221 -7.89948 -7.03960 -7.03848 -7.02539 -7.02459 -7.02414 -7.02341 -5.91950 -5.91764 -5.91640 -0.98548 -0.94732 -0.89441 -0.86413 -0.85549 -0.80689 -0.80349 -0.72817 -0.72115 -0.71303 -0.66369 -0.61980 -0.61008 -0.60157 -0.57108 -0.53440 -0.50109 -0.47899 -0.47654 -0.45442 -0.44221 -0.44084 -0.43725 -0.43191 -0.42792 -0.41980 -0.40556 -0.40150 -0.38351 -0.37513 -0.37171 -0.36905 -0.34777 -0.32940 -0.32740 -0.32480 -0.30632 -0.29593 -0.28692 -0.27253 -0.26792 -0.26048 -0.25548 -0.25446 -0.25214 -0.24237 -0.20167 -0.11453 -0.09884 -0.08729 -0.06670 -0.03872 -0.02794 -0.00731 0.00194 0.03118 0.05332 0.07852 0.09335 0.09596 0.10286 0.10519 0.11816 0.11968 0.12842 0.13811 0.14067 0.15363 0.16326 0.17163 0.17496 0.18851 0.19188 0.19843 0.20733 0.21122 0.23874 0.25269 0.26163 0.27129 0.28453 0.29017 0.30231 0.30428 0.30677 0.31397 0.31462 0.33154 0.33817 0.34150 0.34488 0.34750 0.35784 0.36094 0.36747 0.37240 0.38245 0.39112 0.39622 0.41742 0.43364 0.45843 0.47110 0.47881 0.48143 0.49336 0.50903 0.56384 0.56807 0.57819 0.58567 0.58777 0.62760 0.63415 0.64693 0.66420 0.67121 0.67964 0.69509 0.70974 0.72072 0.72248 0.75332 0.75684 0.78362 0.79902 0.81450 0.81786 0.83599 0.86318 0.88129 0.88907 0.91370 0.92898 0.94233 0.95425 0.98018 0.99233 1.00727 1.02210 1.03452 1.05455 1.06894 1.08394 1.12312 1.13171 1.13709 1.16050 1.18051 1.20965 1.21312 1.30074 1.31841 1.38909 1.41966 1.46797 1.58159 1.67757 5.06269 5.13480 5.16349 5.82906 5.83107 5.86552 5.86973 5.89358 5.93088 7.39401 8.71964 8.88288 22.21163 22.41938 22.47774 22.52666 22.52768 22.58205 22.59153 22.62416 22.65037 22.73283 31.44748 41.41938 41.43313 41.50572 191.64069 217.61210 217.79622 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 28 Cl Cl S O O O N C C C C C C C C C C H H H H H H H H H H H 0.014432 0.019246 0.901130 -0.244742 -0.525325 -0.525832 -0.262505 -0.401555 -0.416346 -0.289923 -0.287875 0.013844 -0.249619 -0.231216 -0.046355 -0.173567 -0.095216 0.240768 0.254527 0.254305 0.271792 0.223639 0.238490 0.218363 0.226702 0.319275 0.282159 0.271404 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 Cl Cl S O O O N C C C C C C C C C C 0.014432 0.019246 0.901130 -0.244742 -0.525325 -0.525832 -0.262505 0.093740 0.109750 0.172206 0.157190 0.013844 0.069657 0.050943 -0.046355 0.097837 -0.095216 0.00000 -2.08680477e-01 -5.74483878e-01 -1.30192113e+00 2.42053295e+02 -1.01905259e+01 1.63872873e+02 4.60624597e+00 4.84633319e+00 1.12685275e+02 -9.8192 -0.0020 0.0011 0.0014 1.9146 6.9777 8.7877 23.6921 42.2129 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 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|A|A|A -6.0684 23.3017 42.1596 88.7467 108.6728 110.3442 158.5263 164.9157 186.5641 204.4560 212.8619 237.7601 256.2828 286.3291 304.3639 337.3999 378.0816 391.9191 405.8026 411.7723 433.7371 445.3471 473.9184 478.5155 528.5520 559.4178 622.6398 651.3095 699.6228 746.6084 779.7855 791.3307 803.4835 811.5299 817.7121 873.1583 910.2291 925.4160 954.4281 994.3491 995.8389 1013.7906 1022.6752 1062.5880 1063.6382 1098.0886 1110.7041 1115.9109 1139.3501 1183.3035 1237.5025 1243.1736 1256.5195 1289.5016 1319.4078 1337.1096 1341.6949 1362.1838 1370.2523 1373.9756 1415.5034 1422.2559 1432.8195 1452.1942 1462.6555 1562.1880 1583.3093 2956.9522 2983.8905 2994.4082 2999.6809 3065.3842 3071.9928 3082.6647 3088.4332 3161.0591 3165.7755 3182.8339 4.4606 8.5999 7.8870 6.9430 6.6240 8.1450 3.6765 8.1810 13.0918 6.5997 8.6677 7.5797 5.7439 5.8986 3.2879 3.6174 4.3851 3.7363 8.9982 3.3934 6.2058 3.3168 3.1891 6.3589 6.9441 5.3987 2.1494 7.2890 4.2412 9.1982 4.9316 14.2755 1.8941 3.1124 1.3471 2.9426 1.3873 13.7534 1.3690 8.4287 2.6505 2.3452 1.9604 2.3340 4.6209 2.1249 5.4394 3.3787 1.3185 1.0744 1.3006 1.1671 1.2268 1.1376 1.2468 1.2337 1.2966 3.2371 1.2435 9.9295 1.0810 1.0830 2.3627 1.0792 1.0884 6.8027 8.7656 1.0678 1.0655 1.0600 1.0618 1.1004 1.0999 1.0979 1.1019 1.0925 1.0888 1.0980 0.0001 0.0028 0.0083 0.0322 0.0461 0.0584 0.0544 0.1311 0.2685 0.1625 0.2314 0.2525 0.2223 0.2849 0.1795 0.2426 0.3693 0.3381 0.8730 0.3390 0.6879 0.3876 0.4220 0.8579 1.1430 0.9954 0.4909 1.8218 1.2231 3.0209 1.7668 5.2669 0.7204 1.2077 0.5307 1.3218 0.6772 6.9396 0.7347 4.9101 1.5487 1.4201 1.2080 1.5527 3.0801 1.5096 3.9536 2.4789 1.0084 0.8864 1.1735 1.0627 1.1412 1.1146 1.2788 1.2996 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