Gaussian 09 GINC-KIMIK2026 CBGUSER 000247109 EM64L-G09RevD.01 28-Jan-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 285.1274999999998 0 1 AuxInfo=1/0/N:16,18,11,14,17,13,12,7,10,15,6,5,9,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClClSNC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s5;s6;s1s7;s8;s9;s2s10;s11;s13s15;s14s16;s7;s7;s10;s11;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29023.inp" -scrdir="/scratch/" chk=000247109.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 000247109 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 35 35 32 14 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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 R30 R31 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 12 15 8 9 5 6 7 8 10 9 11 12 19 20 13 14 15 21 16 22 23 24 17 25 18 26 17 18 27 28 29 1.7854 1.7286 1.7472 1.7485 1.4216 1.4305 1.4854 1.4138 1.4116 1.4096 1.4102 1.5333 1.1175 1.1176 1.3925 1.3933 1.3947 1.0891 1.397 1.088 1.1075 1.1082 1.3998 1.0934 1.3986 1.0922 1.3937 1.3972 1.0909 1.0883 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 8 4 4 9 4 4 4 12 12 19 3 3 5 3 3 6 5 5 15 6 6 16 1 1 1 7 7 23 8 8 17 9 9 18 2 2 10 11 11 18 13 13 15 14 14 16 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 6 7 7 8 10 10 9 11 11 12 19 20 19 20 20 5 13 13 6 14 14 15 21 21 16 22 22 7 23 24 23 24 24 17 25 25 18 26 26 10 17 17 18 27 27 15 28 28 16 29 29 101.6872 121.9107 118.6805 118.4408 120.6107 121.1235 118.2581 120.4378 121.1876 118.3687 112.4524 109.0807 108.9116 110.446 110.5619 105.1118 120.9172 117.3211 121.6531 121.09 117.4418 121.3903 118.8414 121.7867 119.3719 120.0021 121.2935 118.7044 107.8583 108.2555 108.2006 112.4381 112.3504 107.5911 120.1094 120.4301 119.4584 119.7024 120.4027 119.8937 118.2168 118.7172 123.0642 120.9454 119.2475 119.8063 118.0466 120.8307 121.1227 119.5737 120.0776 120.3487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 9 9 8 8 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 4 19 19 19 20 20 20 3 3 5 5 3 3 6 6 5 5 21 21 6 6 22 22 8 8 25 25 9 9 26 26 2 2 10 10 11 11 27 27 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 13 6 14 8 10 8 10 9 11 9 11 12 19 20 12 19 20 3 13 3 13 15 21 15 21 3 14 3 14 16 22 16 22 1 23 24 1 23 24 1 23 24 17 25 17 25 18 26 18 26 2 17 2 17 18 27 18 27 15 28 15 28 16 29 16 29 13 28 13 28 14 29 14 29 -28.5825 155.1445 28.0938 -155.0735 28.3566 -152.6704 -163.0798 15.8932 -28.8881 152.0177 162.5219 -16.5723 -83.7784 39.1023 153.3139 85.1861 -151.9331 -37.7216 4.488 -179.4022 -174.5139 1.5959 -179.2247 0.8589 -0.2282 179.8554 -3.5239 179.7691 175.5955 -1.1115 179.0518 -0.8973 -0.0606 179.9902 -177.2333 -57.9508 63.6047 60.6562 179.9387 -58.5058 -55.2571 64.0254 -174.4191 174.411 -5.0534 -1.8327 178.7029 -175.3423 4.2726 1.4803 -178.9049 179.5655 -0.9258 -0.5161 178.9927 0.8613 -179.4865 -179.1882 0.4639 0.6626 -179.2747 -179.8679 0.1948 -0.6598 179.3621 179.7234 -0.2547 -179.7783 0.1587 0.7153 -179.3476 -0.502 179.4761 179.8478 -0.1742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 10153 NPrTT= 49863 LenC2= 8862 LenP2D= 28195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.60D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.01119 0.01365 0.01474 0.01713 0.01797 0.01863 0.01898 0.02000 0.02044 0.02091 0.02095 0.02115 0.02123 0.02126 0.02127 0.02140 0.02143 0.02152 0.02166 0.02236 0.03172 0.04861 0.05408 0.05501 0.06186 0.09256 0.13673 0.15429 0.15754 0.15989 0.15997 0.16000 0.16014 0.16092 0.16147 0.16495 0.17822 0.19475 0.21989 0.22287 0.22516 0.22552 0.23118 0.23648 0.24150 0.24576 0.24980 0.25092 0.25673 0.26678 0.29118 0.29848 0.31704 0.31962 0.31984 0.32738 0.32898 0.33754 0.33998 0.34428 0.34556 0.34715 0.34996 0.35064 0.35148 0.35557 0.39977 0.40569 0.41078 0.41343 0.41679 0.44115 0.44758 0.45134 0.45707 0.46169 0.46525 0.46614 0.47487 0.57713 RFO step: Lambda=-4.08524418D-07. 1 2 0.00098748 0.00000087 0.00000078 0.00000008 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 R30 R31 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 D73 D74 D75 3.56635 3.44840 3.45544 3.46163 2.69780 2.71079 2.79366 2.69461 2.69115 2.69032 2.69021 2.92015 2.08524 2.08464 2.66085 2.66202 2.65723 2.06051 2.66755 2.06390 2.07581 2.07572 2.67169 2.06900 2.66968 2.06981 2.65082 2.66352 2.06931 2.06409 2.06766 1.72419 2.14389 2.06488 2.06150 2.12726 2.10822 2.04765 2.12555 2.11317 2.04439 1.98193 1.90251 1.89882 1.90982 1.90869 1.85798 2.11235 2.05148 2.11502 2.11242 2.04797 2.11895 2.09814 2.12124 2.06378 2.11938 2.10507 2.05870 1.89156 1.84827 1.84667 1.97494 1.97855 1.91448 2.11736 2.07987 2.08564 2.10480 2.07813 2.10000 2.05840 2.08274 2.14195 2.10363 2.07837 2.10112 2.04506 2.11693 2.12117 2.07414 2.09788 2.11115 -0.51983 2.72049 0.51569 -2.71883 0.42502 -2.72781 -2.89203 0.23832 -0.42908 2.72494 2.88765 -0.24152 -1.48671 0.64727 2.66664 1.48781 -2.66139 -0.64202 0.13305 -3.11088 -2.99768 0.04158 -3.13437 -0.00014 -0.00352 3.13071 -0.12516 3.11316 3.00447 -0.04039 3.13392 0.00065 0.00419 -3.12908 -3.11408 -1.06976 1.12462 1.03917 3.08349 -1.00531 -0.98973 1.05459 -3.03421 2.99404 -0.12030 -0.04867 3.12018 -3.00251 0.11489 0.04578 -3.12001 3.12665 -0.02948 -0.00782 3.11923 0.02720 -3.12679 -3.12251 0.00669 0.01548 -3.11839 3.12973 -0.00414 -0.01334 3.12203 -3.13043 0.00494 -3.13290 0.00095 0.02343 -3.12591 -0.02253 3.12534 3.13162 -0.00370 0.00012 0.00004 0.00000 -0.00004 0.00007 0.00016 0.00012 0.00011 -0.00002 0.00016 0.00005 -0.00004 -0.00005 -0.00004 0.00006 0.00006 0.00010 0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00006 0.00001 0.00002 0.00004 0.00002 0.00003 0.00002 -0.00012 0.00009 -0.00003 0.00002 0.00001 -0.00008 0.00011 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00002 0.00003 -0.00005 0.00004 0.00000 -0.00004 0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00007 -0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00006 0.00002 -0.00008 0.00000 0.00002 -0.00002 0.00006 -0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 0.00001 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 -0.00002 -0.00001 -0.00002 0.00001 0.00001 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 -0.00001 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 0.00001 0.00000 0.00000 0.00009 0.00010 0.00009 0.00000 0.00001 -0.00005 0.00007 -0.00004 0.00009 0.00000 0.00005 -0.00004 -0.00005 0.00006 0.00005 0.00007 0.00004 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00008 0.00007 0.00002 0.00004 0.00003 -0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00005 0.00006 -0.00003 -0.00003 0.00006 0.00001 -0.00006 -0.00005 0.00000 0.00001 0.00008 0.00002 0.00005 -0.00008 0.00003 0.00003 -0.00007 0.00003 -0.00005 0.00001 -0.00001 -0.00002 0.00003 0.00006 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00005 0.00004 -0.00009 -0.00002 0.00000 0.00002 0.00006 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00005 0.00013 -0.00008 -0.00016 0.00009 -0.00006 0.00000 -0.00015 -0.00013 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-0.00003 0.00004 0.00002 -0.00001 -0.00002 0.00008 -0.00008 0.00025 0.00009 -0.00002 -0.00020 0.00017 -0.00001 0.00002 -0.00008 0.00003 -0.00007 -0.00015 0.00011 -0.00014 0.00013 -0.00013 -0.00003 0.00004 0.00013 0.00016 -0.00011 0.00034 0.00007 3.56692 3.44848 3.45536 3.46139 2.69802 2.71110 2.79407 2.69492 2.69116 2.69071 2.69033 2.91993 2.08506 2.08446 2.66099 2.66216 2.65746 2.06055 2.66767 2.06386 2.07576 2.07569 2.67160 2.06904 2.66970 2.06988 2.65097 2.66359 2.06938 2.06421 2.06774 1.72418 2.14402 2.06461 2.06152 2.12702 2.10845 2.04767 2.12527 2.11346 2.04440 1.98171 1.90238 1.89888 1.90983 1.90905 1.85790 2.11234 2.05164 2.11486 2.11245 2.04809 2.11878 2.09831 2.12124 2.06361 2.11941 2.10511 2.05863 1.89186 1.84791 1.84657 1.97512 1.97847 1.91450 2.11741 2.07983 2.08563 2.10493 2.07799 2.10001 2.05864 2.08281 2.14164 2.10363 2.07847 2.10102 2.04529 2.11689 2.12098 2.07415 2.09794 2.11108 -0.52056 2.71995 0.51629 -2.71829 0.42501 -2.72743 -2.89275 0.23798 -0.42922 2.72441 2.88826 -0.24130 -1.48572 0.64803 2.66726 1.48813 -2.66130 -0.64207 0.13357 -3.11053 -2.99753 0.04156 -3.13466 -0.00061 -0.00345 3.13061 -0.12543 3.11294 3.00458 -0.04024 3.13415 0.00069 0.00405 -3.12940 -3.11611 -1.07193 1.12256 1.03745 3.08163 -1.00706 -0.99157 1.05261 -3.03608 2.99384 -0.12052 -0.04869 3.12014 -3.00247 0.11491 0.04578 -3.12003 3.12673 -0.02957 -0.00757 3.11932 0.02718 -3.12699 -3.12234 0.00668 0.01550 -3.11847 3.12976 -0.00421 -0.01350 3.12214 -3.13057 0.00507 -3.13303 0.00092 0.02346 -3.12577 -0.02236 3.12523 3.13196 -0.00363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000039 0.008355 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.358548e-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 R30 R31 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 12 15 8 9 5 6 7 8 10 9 11 12 19 20 13 14 15 21 16 22 23 24 17 25 18 26 17 18 27 28 29 1.8872 1.8248 1.8285 1.8318 1.4276 1.4345 1.4783 1.4259 1.4241 1.4237 1.4236 1.5453 1.1035 1.1031 1.4081 1.4087 1.4061 1.0904 1.4116 1.0922 1.0985 1.0984 1.4138 1.0949 1.4127 1.0953 1.4028 1.4095 1.095 1.0923 1.0942 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 5 5 6 4 4 8 4 4 9 4 4 4 12 12 19 3 3 5 3 3 6 5 5 15 6 6 16 1 1 1 7 7 23 8 8 17 9 9 18 2 2 10 11 11 18 13 13 15 14 14 16 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 6 7 7 8 10 10 9 11 11 12 19 20 19 20 20 5 13 13 6 14 14 15 21 21 16 22 22 7 23 24 23 24 24 17 25 25 18 26 26 10 17 17 18 27 27 15 28 28 16 29 29 98.7891 122.8357 118.3088 118.1151 121.8828 120.7923 117.3219 121.7853 121.0759 117.1351 113.5562 109.006 108.7944 109.4245 109.3596 106.4542 121.029 117.5413 121.1816 121.0326 117.3399 121.4067 120.2146 121.5383 118.2458 121.4315 120.6119 117.9549 108.3781 105.898 105.8062 113.1556 113.3624 109.6914 121.316 119.1676 119.4982 120.5962 119.0679 120.3213 117.9378 119.3325 122.7245 120.5293 119.0817 120.3851 117.1735 121.2912 121.5338 118.8397 120.1994 120.9599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 9 9 8 8 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 4 19 19 19 20 20 20 3 3 5 5 3 3 6 6 5 5 21 21 6 6 22 22 8 8 25 25 9 9 26 26 2 2 10 10 11 11 27 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 13 6 14 8 10 8 10 9 11 9 11 12 19 20 12 19 20 3 13 3 13 15 21 15 21 3 14 3 14 16 22 16 22 1 23 24 1 23 24 1 23 24 17 25 17 25 18 26 18 26 2 17 2 17 18 27 18 27 15 28 15 28 16 29 16 29 13 28 13 28 14 29 14 -29.7841 155.8725 29.5469 -155.7777 24.3521 -156.292 -165.701 13.655 -24.5844 156.1274 165.4502 -13.8379 -85.1824 37.0861 152.7871 85.2453 -152.4863 -36.7853 7.6231 -178.2402 -171.7542 2.3826 -179.5863 -0.0081 -0.2019 179.3763 -7.1714 178.3711 172.1435 -2.314 179.5601 0.0372 0.2401 -179.2829 -178.4237 -61.2926 64.4361 59.5399 176.671 -57.6003 -56.7075 60.4236 -173.8477 171.5457 -6.8927 -2.7885 178.7731 -172.031 6.5826 2.6232 -178.7633 179.1441 -1.6892 -0.4479 178.7188 1.5583 -179.1519 -178.9066 0.3833 0.8871 -178.6705 179.3204 -0.2372 -0.7645 178.879 -179.3606 0.2828 -179.5021 0.0544 1.3424 -179.1012 -1.2907 179.0686 179.4287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.1274999999998 AuxInfo=1/0/N:16,18,11,14,17,13,12,7,10,15,6,5,9,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClClSNC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s5;s6;s1s7;s8;s9;s2s10;s11;s13s15;s14s16;s7;s7;s10;s11;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.304502 0.000000 7.104532 6.224221 0.000000 4.055310 5.151279 3.049705 0.000000 4.855604 3.998072 2.754984 1.421567 0.000000 4.822992 6.403208 2.754852 1.430483 2.493385 0.000000 2.686581 5.329471 4.488600 1.485420 2.500834 2.505334 0.000000 6.248157 4.482375 1.747192 2.463037 1.413816 2.958188 3.789514 0.000000 6.216807 6.876970 1.748451 2.464971 2.958356 1.409552 3.787472 2.710610 0.000000 4.637936 2.685715 4.047503 2.467337 1.411561 3.740902 2.886571 2.425092 4.349994 0.000000 4.568387 7.443969 4.047381 2.474675 3.736747 1.410159 2.892606 4.346004 2.421624 4.808051 0.000000 1.785391 5.369343 5.499564 2.509434 3.280386 3.296395 1.533319 4.630698 4.641049 3.279446 3.304211 0.000000 7.223983 3.984829 2.687917 3.745644 2.450314 4.330251 4.937740 1.392457 3.976978 2.813639 5.699016 5.647283 0.000000 7.171908 8.201468 2.691451 3.748221 4.331757 2.444214 4.934634 3.978195 1.393342 5.705588 2.805892 5.662540 5.120997 0.000000 5.893932 1.728597 4.496715 3.727504 2.416009 4.879244 4.272347 2.753819 5.208177 1.394714 6.047060 4.607404 2.395111 6.531090 0.000000 5.802145 8.686065 4.523923 3.747137 4.892888 2.431079 4.279874 5.226382 2.778595 6.062161 1.396969 4.632203 6.546461 2.416003 7.219189 0.000000 7.086375 2.691757 4.000998 4.258335 2.836896 5.151637 5.148984 2.419530 5.096644 2.451249 6.452864 5.653967 1.399835 6.322807 1.393697 7.459659 0.000000 6.997204 9.027440 4.000692 4.251095 5.141117 2.820716 5.134647 5.088572 2.414245 6.446877 2.431267 5.661934 6.313480 1.398581 7.434873 1.397203 7.412873 0.000000 2.889144 4.818550 4.852464 2.130869 2.653773 3.384225 1.117514 3.944124 4.504778 2.666253 3.952189 2.190216 4.910078 5.749653 3.942408 5.320905 4.923093 6.091525 0.000000 2.841397 6.399084 4.851147 2.128777 3.380822 2.644159 1.117625 4.508639 3.930084 3.949749 2.654722 2.191781 5.756472 4.890152 5.317209 3.927026 6.110692 4.889102 1.774581 0.000000 3.753649 2.805563 4.940906 2.735616 2.190467 4.088598 2.569181 3.429338 4.970066 1.089072 4.913164 2.645996 3.902022 6.298452 2.149725 6.254850 3.422534 6.853404 2.227589 3.659405 0.000000 3.661487 7.451076 4.934588 2.731983 4.072783 2.183169 2.567255 4.956940 3.421287 4.899907 1.088024 2.664053 6.282565 3.893471 6.231221 2.143675 6.849460 3.404806 3.654848 2.211617 4.760608 0.000000 2.377592 6.131852 5.557036 2.794331 3.714425 3.100314 2.207690 4.914511 4.427450 3.962586 2.752622 1.107486 6.004182 5.238620 5.258007 3.930827 6.166771 5.038983 3.129479 2.592355 3.506945 2.043179 0.000000 2.377310 4.478555 5.612942 2.836315 3.118430 3.800212 2.207121 4.458718 5.000514 2.725640 4.058497 1.108164 5.254678 6.106002 3.902012 5.366782 5.041714 6.264323 2.554421 3.128876 1.986377 3.580666 1.787841 0.000000 8.268553 4.850149 2.816964 4.624164 3.439791 4.985491 5.906799 2.162559 4.343305 3.907001 6.353097 6.660323 1.093382 5.292376 3.388838 7.033049 2.158808 6.590338 5.916250 6.650458 4.995316 7.051537 6.942403 6.301186 0.000000 8.221504 8.724206 2.820036 4.625696 4.988843 3.433053 5.902698 4.346201 2.162123 6.362073 3.898116 6.674144 5.295096 1.092249 7.019068 3.406594 6.600951 2.161418 6.642742 5.895851 7.068612 4.985632 6.278093 7.044196 5.239108 0.000000 5.992006 9.525274 5.614250 4.623516 5.841282 3.415480 4.906481 6.275175 3.869443 6.925896 2.151891 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1.17425 0.81388 0.74081 0.64806 0.90972 0.89655 0.84611 0.09025 0.01439 0.23512 1.17426 0.81400 0.74550 0.50353 0.89674 0.94220 0.82195 -0.07235 0.16943 0.24719 1.17430 0.81406 0.75025 0.51163 0.91211 0.93554 0.80213 -0.00506 0.16906 0.25393 1.17434 0.81411 0.72986 0.78213 0.98236 0.73815 0.91817 0.32614 0.04500 0.13280 1.17434 0.81405 0.75263 0.52434 0.90682 0.94857 0.77802 -0.04064 0.18257 0.22007 1.17434 0.81405 0.75246 0.52520 0.90326 0.95001 0.78122 -0.02129 0.18460 0.21757 1.17436 0.81390 0.74825 0.66222 0.82688 0.93217 0.84139 -0.04183 0.00660 0.24386 1.17437 0.81410 0.75312 0.53377 0.92197 0.93065 0.77240 0.10464 0.02863 0.23668 1.17432 0.81409 0.75011 0.51215 0.93637 0.90482 0.79919 0.13605 0.00752 0.22791 1.17436 0.81415 0.75402 0.51456 0.92938 0.91847 0.78047 0.13659 -0.01204 0.23510 0.50631 0.22371 0.50571 0.22225 0.51588 0.22230 0.52063 0.23393 0.50950 0.20201 0.51010 0.20357 0.51404 0.23142 0.51545 0.23275 0.51784 0.24846 0.51365 0.22448 0.51837 0.24322 1.8505 0.6543 0.4691 2.0180 -123.1249 -127.2111 -130.0439 -4.3226 2.2794 0.7845 3.6684 -0.4178 -3.2506 -4.3226 2.2794 0.7845 155.3918 139.1660 6.7834 26.0449 45.1695 14.3166 24.3960 11.6956 8.5477 -1.9187 -4867.6364 -3651.9932 -291.8149 -105.3084 129.0111 -107.0370 27.0798 58.5820 22.6776 -1282.0751 -924.2886 -630.4472 17.3672 21.5757 -22.3875 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 0 285.1274999999998 AuxInfo=1/0/N:16,18,11,14,17,13,12,7,10,15,6,5,9,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClClSNC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s5;s6;s1s7;s8;s9;s2s10;s11;s13s15;s14s16;s7;s7;s10;s11;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.348409 0.000000 7.313610 6.427860 0.000000 4.165961 5.250626 3.147941 0.000000 4.963419 4.116785 2.839869 1.427614 0.000000 4.939758 6.539353 2.840984 1.434487 2.513305 0.000000 2.790780 5.370013 4.583693 1.478342 2.495050 2.498390 0.000000 6.372102 4.611137 1.828539 2.494346 1.425925 3.002160 3.810396 0.000000 6.349888 7.057410 1.831815 2.497193 3.002647 1.423656 3.810463 2.778975 0.000000 4.724372 2.776967 4.136803 2.479453 1.424095 3.776312 2.874482 2.434215 4.409980 0.000000 4.679538 7.597244 4.136750 2.488489 3.776779 1.423599 2.883269 4.408633 2.429436 4.868076 0.000000 1.887229 5.444623 5.613380 2.529689 3.313043 3.315662 1.545277 4.669681 4.670806 3.323528 3.331116 0.000000 7.328114 4.095342 2.776184 3.781814 2.468799 4.391271 4.955200 1.408059 4.071390 2.809718 5.781430 5.678789 0.000000 7.296844 8.409110 2.776717 3.788231 4.392775 2.470085 4.959437 4.069784 1.408680 5.784308 2.808209 5.685137 5.248765 0.000000 5.966742 1.824812 4.605649 3.762310 2.453722 4.942912 4.274555 2.786692 5.303404 1.406144 6.135001 4.650976 2.403735 6.651924 0.000000 5.906351 8.879643 4.632770 3.785605 4.961439 2.472885 4.288381 5.324313 2.809738 6.150434 1.411607 4.659300 6.672358 2.429691 7.343409 0.000000 7.181497 2.793848 4.109985 4.309368 2.881797 5.231057 5.172368 2.459842 5.209089 2.465278 6.556163 5.701464 1.413797 6.466580 1.402752 7.604910 0.000000 7.120523 9.247993 4.106210 4.304614 5.221063 2.870159 5.164698 5.198895 2.450721 6.546336 2.449620 5.694941 6.457996 1.412731 7.575277 1.409476 7.575866 0.000000 2.947423 4.798869 4.945362 2.113208 2.626760 3.368887 1.103464 3.954615 4.531340 2.605788 3.928369 2.177078 4.912331 5.780927 3.901242 5.318559 4.918320 6.120414 0.000000 2.919658 6.415061 4.940968 2.110269 3.362862 2.621788 1.103143 4.528059 3.946355 3.919592 2.606975 2.176002 5.775326 4.907961 5.303899 3.903810 6.127468 4.902521 1.767524 0.000000 3.826597 2.852553 5.032047 2.741411 2.200317 4.119712 2.545108 3.440897 5.024377 1.090372 4.969618 2.701984 3.899013 6.368493 2.148805 6.334955 3.430284 6.943922 2.127590 3.610597 0.000000 3.760027 7.582437 5.025211 2.735471 4.106375 2.191564 2.539031 5.012448 3.432538 4.953664 1.092170 2.695811 6.353831 3.899814 6.308329 2.151955 6.941094 3.422595 3.603900 2.117993 4.812388 0.000000 2.429817 6.275546 5.715481 2.852454 3.799924 3.163127 2.220246 5.008635 4.492503 4.064091 2.817907 1.098473 6.098116 5.289136 5.366878 3.984258 6.280684 5.095732 3.113975 2.560244 3.612333 2.118499 0.000000 2.428468 4.594779 5.752012 2.878782 3.187534 3.840760 2.222741 4.522975 5.052925 2.820929 4.106431 1.098421 5.309512 6.150320 3.987228 5.416385 5.118848 6.318652 2.547059 3.113377 2.113743 3.631568 1.796190 0.000000 8.374853 4.965961 2.869364 4.656055 3.452005 5.040133 5.924701 2.164269 4.428656 3.904512 6.430087 6.687382 1.094870 5.419149 3.401475 7.157007 2.173004 6.734022 5.925383 6.673445 4.993881 7.118609 7.030641 6.349523 0.000000 8.346294 8.931243 2.865212 4.659245 5.038544 3.451920 5.926542 4.422872 2.164093 6.430440 3.903377 6.692367 5.415702 1.095297 7.131918 3.428097 6.737341 2.181250 6.676327 5.919439 7.129715 4.995085 6.325870 7.082429 5.363035 0.000000 6.067196 9.709206 5.726181 4.653723 5.905661 3.454246 4.899973 6.372951 3.904548 7.009609 2.166654 5.078636 7.723287 3.428788 8.254317 1.095034 8.602318 2.178779 5.947689 4.382403 7.073916 2.455861 4.285211 5.912314 8.235117 4.344106 0.000000 8.129973 2.942881 4.959813 5.401619 3.974062 6.299949 6.234233 3.453021 6.193534 3.456032 7.629833 6.707472 2.189976 7.397114 2.182530 8.647452 1.092269 8.554414 5.922163 7.198908 4.326228 8.024146 7.297299 6.050014 2.520296 7.572744 9.652956 0.000000 8.070075 10.301732 4.950109 5.398753 6.289654 3.964293 6.230844 6.179854 3.440990 7.620512 3.445751 6.706240 7.384254 2.179003 8.616455 2.184155 8.550790 1.094159 7.195276 5.911879 8.028895 4.326937 6.035087 7.340235 7.563526 2.516069 2.526242 9.497522 0.000000 0.3490837 0.2457385 0.1479526 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= 214 214 214 214 214 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 49863 LenC2= 8817 LenP2D= 27931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.10D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1911.65520641447 -1911.69894780981 -0.043741395345 -1911.86150263840 -0.162554828589 -1911.29439416254 0.567108475860 -1911.88433406162 -0.589939899077 -1911.94917813295 -0.064844071332 -1911.94986900537 -0.000690872416 -1911.94990619191 -0.000037186545 -1911.94991968374 -0.000013491824 -1911.95002061932 -0.000100935582 -1911.95002057187 0.000000047447 -1911.95002075889 -0.000000187017 -1911.95002110319 -0.000000344297 -1911.95002113903 -0.000000035844 -1911.95002114168 -0.000000002647 -1911.95002114183 -0.000000000150 -1911.95002114184 -0.000000000012 -1911.95002114185 -0.000000000009 -1911.95002114 18 1.906238424510e+03 -7.713460463855e+03 2.294236786603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.28024290e-01 2.57420119e-01 1.84551152e-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 29 17 17 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001995678 -0.037282152 -0.008864757 -0.039306426 -0.021196397 0.007259440 0.005399386 0.043072962 -0.022338841 0.000212607 -0.006530602 -0.004850449 0.002793180 -0.006955221 -0.001556561 -0.007324201 -0.008007825 -0.002077461 0.001354162 0.010494690 -0.008613478 -0.011105737 -0.010632978 0.006337432 0.010279370 -0.012009488 0.007103065 0.006029046 -0.001417187 -0.001218391 -0.002884889 -0.003760836 -0.000661740 0.000172015 0.025857266 0.017225655 -0.006187353 0.006224621 0.002743382 0.006573894 0.005534066 0.002660113 0.016843046 0.011392436 -0.003963168 0.010651925 -0.006683584 0.002090180 -0.004144422 0.006120969 0.000604466 0.009872324 0.002732709 0.001905269 0.004436170 0.001170487 0.006439220 -0.004812364 0.002239351 0.006621841 -0.001172317 -0.000071506 -0.000610104 -0.000275425 -0.002248097 -0.000617977 -0.003751138 -0.000105185 -0.003808143 0.004901048 -0.001288313 -0.003037569 0.001458091 0.000664200 -0.000368894 -0.001302609 0.002074778 -0.000415975 0.002156166 -0.002061579 0.000631406 -0.003027729 0.000971722 0.000487399 0.004157860 0.001700693 0.000894640 0.043072962 0.010236604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1911.96662074597 -1911.96663376624 -0.000013020275 -1911.96663333779 0.000000428453 -1911.96663397831 -0.000000640523 -1911.96663399640 -0.000000018091 -1911.96663400042 -0.000000004018 -1911.96663400065 -0.000000000230 -1911.96663400074 -0.000000000084 -1911.96663400076 -0.000000000026 -1911.96663400 9 1.905287667706e+03 -7.656333575502e+03 2.266209896089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.00292 -0.00385 0.00210 -0.06384 -0.00991 0.00367 -0.03641 -0.03573 -0.01489 -0.03457 -0.10225 -0.03815 -0.08743 -0.03092 0.04470 -0.00795 0.02857 -0.04561 0.04371 -0.01261 -0.03470 -0.01489 -0.00228 0.00075 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22403 0.97406 1.01217 1.08326 0.92741 1.80299 1.78373 1.80060 0.22771 0.22919 0.22783 0.92190 0.67703 0.89203 0.97478 0.60683 0.93529 0.74383 1.22402 0.97466 1.01021 1.08784 0.93057 1.78706 1.79820 1.80227 0.22856 0.22764 0.22790 0.72330 0.86561 0.91120 0.66354 0.87540 0.97673 0.74105 1.22732 0.97832 1.00663 1.08172 0.88214 1.78861 1.79861 1.80821 0.21201 0.21076 0.20954 0.57923 0.70428 0.82275 0.27167 0.58953 0.85727 1.15909 0.83114 0.80608 0.76202 0.94300 0.95896 1.18981 0.04641 0.14094 0.41841 1.17436 0.81400 0.76249 0.29953 0.85553 0.90271 0.81827 -0.12089 -0.24157 0.17647 1.17436 0.81400 0.76149 0.30702 0.83263 0.92190 0.82221 -0.04290 -0.26857 0.17209 1.17431 0.81422 0.73347 0.65311 0.98636 0.76054 0.89502 0.26098 0.05273 0.11056 1.17434 0.81394 0.73548 0.67472 0.86934 0.89012 0.83806 0.09733 0.03451 0.24683 1.17436 0.81392 0.73718 0.67241 0.88769 0.87008 0.83512 0.09890 0.00231 0.23907 1.17428 0.81402 0.74579 0.51655 0.88792 0.94221 0.81897 -0.08585 0.18058 0.25555 1.17432 0.81408 0.74939 0.52620 0.90482 0.92935 0.80018 -0.00389 0.16751 0.26378 1.17446 0.81408 0.73330 0.78728 0.98375 0.69319 0.90928 0.30667 0.06974 0.13684 1.17437 0.81408 0.75338 0.53628 0.89757 0.94630 0.77378 -0.04467 0.18090 0.22605 1.17437 0.81408 0.75323 0.53872 0.89510 0.94730 0.77491 -0.02405 0.17586 0.22269 1.17449 0.81391 0.74464 0.69942 0.79523 0.90915 0.83087 -0.04342 -0.01428 0.24397 1.17440 0.81412 0.75358 0.54263 0.91691 0.92675 0.76453 0.10037 0.03035 0.23810 1.17435 0.81412 0.75105 0.52613 0.93285 0.89972 0.79389 0.13523 0.01491 0.23231 1.17439 0.81418 0.75387 0.52623 0.92512 0.91122 0.77584 0.13429 -0.00911 0.24069 0.51166 0.21709 0.51138 0.21649 0.51469 0.21826 0.51902 0.23835 0.51216 0.19862 0.51251 0.19664 0.51284 0.23670 0.51382 0.23948 0.51545 0.25190 0.51071 0.22655 0.51489 0.24832 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 29 Cl Cl S N C C C C C C C C C C C C C C H H H H H H H H H H H -0.044663 -0.058529 0.230335 -0.255873 0.559096 0.505767 -0.441292 -0.374680 -0.331019 -0.250028 -0.325753 -0.608578 -0.258044 -0.272213 -0.153979 -0.261736 -0.274554 -0.246712 0.271246 0.272125 0.267045 0.242628 0.289227 0.290848 0.250458 0.246699 0.232651 0.262740 0.236787 0.00000 8.85664683e-01 4.06315007e-01 1.99035228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2511 1.0327 0.5059 2.5279 -123.3950 -128.8446 -130.8077 -5.3958 2.0992 0.8522 4.2874 -1.1622 -3.1253 -5.3958 2.0992 0.8522 174.3669 148.8981 9.8968 28.3197 48.6363 15.5897 25.7961 11.6251 8.6967 -1.6598 -5087.9786 -3812.1424 -276.1877 -145.3475 104.9272 -137.3674 44.4671 37.1792 35.8898 -1330.2776 -966.1458 -650.1021 26.1193 14.6267 -29.8422 0 -1911.966634 6.019E-9 6.626E-5 3.1876002,-0.8640381,-2.3235621,-4.0116515,1.5607305,0.6336135 C01 [X(C14H11Cl2N1S1)] 0.8856647 0.406315 0.1990352 @ -0.000006368 -0.000119409 -0.000014995 -0.000035121 -0.000007758 0.000002916 0.000031519 -0.000034665 0.000004044 -0.000011564 0.000122936 -0.000012009 -0.000158678 -0.000165275 -0.000001510 0.000113367 -0.000159907 0.000009092 -0.000018332 -0.000158289 -0.000023600 0.000115450 0.000124538 -0.000001866 -0.000113247 0.000212837 -0.000021009 0.000142964 0.000065795 -0.000009435 0.000000248 -0.000016280 -0.000007896 -0.000015685 0.000144803 -0.000033470 -0.000119631 -0.000018757 0.000021928 0.000060766 -0.000058794 0.000027318 -0.000166645 -0.000062010 0.000015460 0.000032239 -0.000013280 0.000006910 0.000157635 0.000051347 -0.000026875 -0.000007049 0.000018850 -0.000004604 0.000044832 0.000006231 0.000027972 -0.000040417 0.000025964 0.000005416 -0.000007143 -0.000018847 -0.000006313 0.000018710 0.000027413 0.000007860 -0.000020685 -0.000027848 -0.000008494 -0.000001543 0.000015882 -0.000004516 0.000003461 0.000012139 0.000005301 -0.000004779 0.000022262 0.000005748 0.000019686 -0.000000862 0.000015207 -0.000036168 0.000012437 0.000007888 0.000022177 -0.000001453 0.000013532 285.1274999999998 AuxInfo=1/0/N:16,18,11,14,17,13,12,7,10,15,6,5,9,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClClSNC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s5;s6;s1s7;s8;s9;s2s10;s11;s13s15;s14s16;s7;s7;s10;s11;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000247109 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11Cl2NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.1274999999998 0 1 AuxInfo=1/0/N:16,18,11,14,17,13,12,7,10,15,6,5,9,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClClSNC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s5;s6;s1s7;s8;s9;s2s10;s11;s13s15;s14s16;s7;s7;s10;s11;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29566.inp" -scrdir="/scratch/" chk=000247109-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 000247109 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 35 35 32 14 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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| 0.000278 0.000086 0.062130 0.009625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.985344e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.8693678397 226 512 226 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 29 29 29 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 0 285.1274999999998 AuxInfo=1/0/N:16,18,11,14,17,13,12,7,10,15,6,5,9,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClClSNC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s5;s6;s1s7;s8;s9;s2s10;s11;s13s15;s14s16;s7;s7;s10;s11;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.348410 0.000000 7.313610 6.427861 0.000000 4.165960 5.250626 3.147941 0.000000 4.963419 4.116785 2.839870 1.427613 0.000000 4.939758 6.539353 2.840984 1.434488 2.513305 0.000000 2.790779 5.370013 4.583693 1.478342 2.495050 2.498390 0.000000 6.372102 4.611137 1.828540 2.494346 1.425926 3.002160 3.810397 0.000000 6.349887 7.057410 1.831815 2.497194 3.002647 1.423655 3.810464 2.778976 0.000000 4.724371 2.776967 4.136804 2.479453 1.424095 3.776312 2.874481 2.434216 4.409980 0.000000 4.679537 7.597244 4.136750 2.488490 3.776779 1.423599 2.883269 4.408633 2.429436 4.868076 0.000000 1.887229 5.444623 5.613380 2.529689 3.313042 3.315662 1.545277 4.669681 4.670806 3.323528 3.331116 0.000000 7.328114 4.095342 2.776185 3.781814 2.468799 4.391271 4.955200 1.408059 4.071391 2.809718 5.781430 5.678789 0.000000 7.296844 8.409109 2.776716 3.788231 4.392774 2.470085 4.959437 4.069784 1.408679 5.784308 2.808209 5.685136 5.248764 0.000000 5.966742 1.824812 4.605649 3.762310 2.453722 4.942912 4.274555 2.786692 5.303405 1.406145 6.135002 4.650977 2.403735 6.651924 0.000000 5.906351 8.879643 4.632770 3.785606 4.961439 2.472885 4.288382 5.324313 2.809738 6.150434 1.411608 4.659300 6.672358 2.429691 7.343410 0.000000 7.181497 2.793848 4.109985 4.309367 2.881797 5.231057 5.172368 2.459841 5.209089 2.465278 6.556163 5.701464 1.413796 6.466579 1.402752 7.604910 0.000000 7.120522 9.247992 4.106210 4.304614 5.221063 2.870159 5.164698 5.198895 2.450721 6.546336 2.449619 5.694940 6.457997 1.412732 7.575277 1.409476 7.575865 0.000000 2.947423 4.798869 4.945363 2.113208 2.626760 3.368888 1.103464 3.954616 4.531341 2.605787 3.928369 2.177078 4.912331 5.780927 3.901243 5.318559 4.918320 6.120414 0.000000 2.919658 6.415061 4.940969 2.110270 3.362862 2.621788 1.103144 4.528060 3.946355 3.919592 2.606975 2.176002 5.775326 4.907962 5.303899 3.903810 6.127468 4.902521 1.767525 0.000000 3.826596 2.852554 5.032048 2.741411 2.200317 4.119713 2.545108 3.440898 5.024377 1.090372 4.969618 2.701984 3.899013 6.368493 2.148806 6.334955 3.430285 6.943922 2.127589 3.610596 0.000000 3.760026 7.582437 5.025210 2.735471 4.106374 2.191564 2.539031 5.012448 3.432538 4.953663 1.092170 2.695811 6.353831 3.899814 6.308330 2.151955 6.941094 3.422594 3.603900 2.117993 4.812388 0.000000 2.429816 6.275547 5.715482 2.852455 3.799923 3.163128 2.220246 5.008636 4.492503 4.064092 2.817907 1.098473 6.098116 5.289136 5.366879 3.984258 6.280685 5.095732 3.113976 2.560244 3.612333 2.118498 0.000000 2.428468 4.594779 5.752013 2.878782 3.187533 3.840760 2.222741 4.522975 5.052925 2.820929 4.106431 1.098421 5.309512 6.150320 3.987229 5.416385 5.118848 6.318652 2.547059 3.113377 2.113743 3.631568 1.796191 0.000000 8.374852 4.965961 2.869364 4.656054 3.452005 5.040133 5.924701 2.164268 4.428656 3.904512 6.430087 6.687381 1.094870 5.419148 3.401475 7.157007 2.173003 6.734021 5.925383 6.673445 4.993881 7.118608 7.030641 6.349523 0.000000 8.346294 8.931244 2.865212 4.659245 5.038544 3.451920 5.926543 4.422873 2.164094 6.430441 3.903377 6.692368 5.415703 1.095297 7.131919 3.428098 6.737341 2.181250 6.676328 5.919439 7.129716 4.995085 6.325871 7.082429 5.363035 0.000000 6.067196 9.709207 5.726181 4.653724 5.905661 3.454246 4.899973 6.372951 3.904547 7.009609 2.166654 5.078636 7.723287 3.428788 8.254317 1.095034 8.602318 2.178779 5.947690 4.382403 7.073916 2.455862 4.285211 5.912315 8.235116 4.344106 0.000000 8.129973 2.942881 4.959813 5.401619 3.974063 6.299950 6.234233 3.453021 6.193534 3.456033 7.629833 6.707473 2.189977 7.397114 2.182530 8.647453 1.092270 8.554414 5.922164 7.198909 4.326229 8.024146 7.297300 6.050015 2.520297 7.572745 9.652957 0.000000 8.070074 10.301732 4.950109 5.398753 6.289654 3.964293 6.230844 6.179854 3.440989 7.620513 3.445752 6.706239 7.384254 2.179004 8.616455 2.184155 8.550790 1.094160 7.195277 5.911880 8.028895 4.326937 6.035086 7.340235 7.563525 2.516069 2.526242 9.497522 0.000000 C14H11Cl2NS 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 0 285.1274999999998 AuxInfo=1/0/N:16,18,11,14,17,13,12,7,10,15,6,5,9,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClClSNC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s5;s6;s1s7;s8;s9;s2s10;s11;s13s15;s14s16;s7;s7;s10;s11;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3490837 0.2457385 0.1479526 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= 10153 NPrTT= 49863 LenC2= 8817 LenP2D= 27931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.10D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1911.68765019539 -1911.71150094808 -0.023850752687 -1911.88144078011 -0.169939832024 -1911.86187771954 0.019563060564 -1911.95667896900 -0.094801249462 -1911.96567400798 -0.008995038976 -1911.96625596658 -0.000581958603 -1911.96638895045 -0.000132983869 -1911.96639347604 -0.000004525594 -1911.96666673751 -0.000273261463 -1911.96666697037 -0.000000232866 -1911.96666697010 0.000000000273 -1911.96666725230 -0.000000282198 -1911.96666727556 -0.000000023259 -1911.96666727743 -0.000000001878 -1911.96666727762 -0.000000000188 -1911.96666727756 0.000000000059 -1911.96666727753 0.000000000035 -1911.96666728 18 1.905287662785e+03 -7.656333885741e+03 2.266210187839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 939524096 MDV= 610349455 LenX= 610349455 LenY= 610297938 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334856956. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.27D-14 1.11D-09 XBig12= 7.11D+02 1.46D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.27D-14 1.11D-09 XBig12= 1.06D+02 1.73D+00. 87 vectors produced by pass 2 Test12= 1.27D-14 1.11D-09 XBig12= 1.02D+00 1.55D-01. 87 vectors produced by pass 3 Test12= 1.27D-14 1.11D-09 XBig12= 7.10D-04 3.26D-03. 79 vectors produced by pass 4 Test12= 1.27D-14 1.11D-09 XBig12= 2.02D-07 3.72D-05. 15 vectors produced by pass 5 Test12= 1.27D-14 1.11D-09 XBig12= 2.33D-11 3.39D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.11D-09 XBig12= 3.48D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 445 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.256 3.861 219.253 -5.750 2.027 86.487 549.129 4.812 440.600 -12.152 3.974 142.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2189.500S 2018-01-28T22:07:22.000+01:00 -100.70851 -100.70162 -88.11093 -14.06356 -9.98141 -9.97635 -9.97495 -9.97194 -9.96617 -9.95600 -9.95332 -9.93096 -9.93019 -9.92576 -9.92315 -9.92293 -9.92027 -9.91696 -9.18751 -9.18021 -7.71263 -7.01330 -7.00602 -6.99950 -6.99922 -6.99236 -6.99210 -5.73576 -5.73105 -5.72153 -0.90959 -0.82005 -0.80104 -0.78654 -0.77766 -0.73813 -0.71395 -0.70022 -0.68860 -0.67328 -0.63081 -0.60042 -0.59080 -0.56592 -0.55905 -0.52197 -0.50727 -0.48371 -0.45302 -0.45004 -0.44158 -0.43196 -0.42589 -0.41803 -0.40801 -0.40118 -0.39076 -0.37557 -0.37002 -0.36228 -0.35977 -0.35059 -0.34806 -0.33482 -0.32459 -0.31575 -0.30427 -0.29293 -0.27516 -0.26966 -0.26796 -0.26619 -0.24884 -0.23723 -0.21500 -0.17519 -0.06598 -0.05947 -0.05373 -0.04173 -0.02996 -0.02309 -0.00569 0.01941 0.05943 0.07580 0.08318 0.09271 0.09439 0.10594 0.10691 0.12018 0.12473 0.13557 0.14108 0.14855 0.15214 0.15525 0.16369 0.17819 0.19058 0.20711 0.20908 0.22814 0.23048 0.23304 0.24310 0.25414 0.26134 0.27531 0.28177 0.28560 0.29580 0.29855 0.31097 0.31491 0.33577 0.33645 0.34185 0.34464 0.35146 0.35565 0.35711 0.36138 0.36561 0.37078 0.37876 0.37985 0.38407 0.38740 0.39454 0.39913 0.40290 0.41833 0.42416 0.43438 0.44022 0.45209 0.46258 0.47594 0.48448 0.49706 0.50655 0.51648 0.53250 0.55659 0.56331 0.58540 0.59496 0.60328 0.60814 0.61740 0.63138 0.64561 0.66485 0.66662 0.67783 0.68592 0.70695 0.71121 0.72212 0.73264 0.74876 0.75302 0.78114 0.83957 0.86223 0.86602 0.87109 0.89560 0.91478 0.92971 0.93971 0.94704 0.95425 0.96968 0.98240 0.99650 1.01494 1.07210 1.08343 1.09453 1.09916 1.13015 1.14170 1.15105 1.17912 1.18379 1.22998 1.25049 1.31500 1.32050 1.33628 1.43012 1.47053 1.57878 5.11172 5.14794 5.26058 5.86996 5.89388 5.89449 5.90325 5.90815 5.91340 7.50572 8.66145 8.82187 22.25197 22.30705 22.48149 22.51155 22.53935 22.55445 22.57669 22.58612 22.64485 22.65767 22.67412 22.68125 22.76950 22.77200 31.53725 191.77733 217.53572 217.72511 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 29 Cl Cl S N C C C C C C C C C C C C C C H H H H H H H H H H H -0.044664 -0.058487 0.230362 -0.256139 0.559097 0.505741 -0.441135 -0.374690 -0.330911 -0.249926 -0.325717 -0.608615 -0.258045 -0.272241 -0.154007 -0.261741 -0.274555 -0.246737 0.271231 0.272093 0.267030 0.242626 0.289240 0.290859 0.250463 0.246698 0.232647 0.262726 0.236798 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S N C C C C C C C C C C C C C C -0.044664 -0.058487 0.230362 -0.256139 0.559097 0.505741 0.102189 -0.374690 -0.330911 0.017103 -0.083091 -0.028515 -0.007582 -0.025542 -0.154007 -0.029094 -0.011828 -0.009939 0.00000 9.18948772e-01 -3.06699147e-01 -2.24412453e-01 2.96255501e+02 3.86061814e+00 2.19252890e+02 -5.74969329e+00 2.02734939e+00 8.64869905e+01 -5.0230 -1.3711 0.0003 0.0020 0.0021 5.6110 30.0095 32.1968 61.0216 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 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|A|A|A 29.9706 32.1378 61.0033 77.7043 118.0940 149.5588 186.6230 196.2930 215.5102 231.3972 276.6622 279.9820 316.7381 355.1547 376.0893 392.4576 420.2491 438.5814 448.4693 473.4309 515.2104 537.2019 573.1968 604.7017 612.6065 661.9619 686.2557 705.4297 711.6299 719.7826 750.3314 772.9739 794.2517 799.6569 837.6059 844.0411 892.8723 927.6660 930.3473 972.1359 1011.6286 1015.2400 1029.0432 1036.3604 1054.1878 1093.0144 1102.6666 1128.9917 1144.7031 1167.7572 1181.5988 1239.4060 1247.7481 1267.4177 1281.4657 1288.1521 1335.4078 1362.4796 1369.1701 1382.1547 1400.5986 1429.0047 1461.6057 1473.6665 1485.0924 1501.3373 1558.5518 1582.7275 1584.4393 1610.8830 3028.9914 3077.5992 3084.5506 3137.4287 3145.6655 3147.8429 3154.3562 3167.6320 3180.4013 3184.9980 3195.9962 12.2751 10.6718 5.6651 5.9166 4.6980 8.8442 4.8332 6.1626 4.3549 5.2646 8.0730 7.5662 6.1731 5.9400 5.1047 4.1838 5.0804 4.7220 3.1311 4.6391 8.2691 4.0150 5.3478 5.9207 6.6673 6.4923 6.1263 4.2960 4.7783 3.2868 1.3590 4.4715 1.2512 1.3342 1.5053 1.3865 3.6842 1.3713 1.3477 1.3165 5.3710 2.1453 3.3299 5.5809 2.2009 4.0063 1.9830 1.5714 1.4106 1.4066 1.0879 2.2562 1.5894 1.2813 1.3325 1.4426 1.7895 1.3753 5.7835 7.2955 3.5562 2.3114 2.6820 1.4877 1.6038 1.0818 6.3647 6.8451 7.2561 7.5383 1.0609 1.0572 1.1036 1.0858 1.0908 1.0901 1.1106 1.0950 1.0974 1.0960 1.0910 0.0065 0.0065 0.0124 0.0210 0.0386 0.1166 0.0992 0.1399 0.1192 0.1661 0.3641 0.3495 0.3649 0.4414 0.4254 0.3797 0.5286 0.5352 0.3710 0.6126 1.2932 0.6827 1.0352 1.2756 1.4742 1.6762 1.6999 1.2596 1.4257 1.0033 0.4508 1.5741 0.4650 0.5027 0.6222 0.5820 1.7305 0.6953 0.6873 0.7330 3.2385 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