Gaussian 09 GINC-KIMIK2033 CBGUSER 000292306 EM64L-G09RevD.01 10-Apr-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 209.6090999999999 0 1 AuxInfo=1/0/N:7,8,13,12,11,10,9,6,1,5,3,4,2/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23ClSO1O1NC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s2;s1s6;s6;s9;s10;s11s12;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25325.inp" -scrdir="/scratch/" chk=000292306.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 000292306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 9 3 4 5 8 6 7 9 10 14 15 16 17 18 19 11 12 20 13 21 13 22 23 1.7209 1.4452 1.4418 1.7413 1.7483 1.4353 1.4864 1.4086 1.411 1.1047 1.102 1.1066 1.1008 1.1013 1.0997 1.398 1.3946 1.0888 1.3958 1.0911 1.3999 1.09 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 6 5 5 9 5 5 5 14 14 15 2 2 2 17 17 18 1 1 6 6 6 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 8 5 8 8 6 7 7 9 10 10 14 15 16 15 16 16 17 18 19 18 19 19 6 11 11 12 20 20 13 21 21 13 22 22 12 23 23 120.419 106.9541 108.8387 108.3038 108.8751 101.8578 118.5431 115.5774 117.1298 124.7384 116.9545 118.2995 108.2259 111.6735 113.1565 107.3866 107.8574 108.3181 112.5779 112.3873 113.9193 105.8961 105.8898 105.5098 120.78 117.8776 121.3371 120.343 119.6785 119.9784 119.5464 119.956 120.4944 120.5464 119.6575 119.7961 119.9239 119.9455 120.1296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 3 4 4 4 5 5 5 2 2 7 7 2 2 2 6 6 6 5 5 10 10 5 5 9 9 1 1 6 6 6 6 20 20 9 9 21 21 10 10 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 7 6 7 6 7 17 18 19 17 18 19 17 18 19 9 10 9 10 14 15 16 14 15 16 1 11 1 11 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 137.3238 -9.3795 6.1475 -140.5558 -108.5376 104.7591 -133.6802 -14.2025 105.736 -0.6779 118.7998 -121.2617 113.5851 -126.9372 -6.9987 -101.5159 79.5107 44.6774 -134.296 -73.1235 168.8814 46.3466 139.6875 21.6924 -100.8424 2.3508 -178.5018 -178.6886 0.4589 179.1209 -0.7575 0.0791 -179.7993 178.6279 -0.7222 -0.5435 -179.8936 -0.5304 179.5609 179.3476 -0.5611 0.0853 -179.5581 179.4319 -0.2115 0.4483 -179.909 -179.6432 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 5671 NPrTT= 27796 LenC2= 5246 LenP2D= 17225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.72D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00165 0.00726 0.00997 0.01457 0.01772 0.01987 0.02065 0.02096 0.02116 0.02127 0.02131 0.02144 0.03595 0.06029 0.06852 0.06925 0.07132 0.07792 0.09269 0.09815 0.11251 0.13433 0.14389 0.15931 0.15986 0.16009 0.16013 0.16035 0.16123 0.16259 0.16770 0.17416 0.17921 0.20295 0.21186 0.21981 0.23150 0.23579 0.24454 0.25926 0.29963 0.32599 0.32908 0.33527 0.33581 0.33622 0.33746 0.34063 0.34701 0.34850 0.34970 0.34999 0.36538 0.39571 0.41411 0.43721 0.45412 0.45765 0.47971 0.51872 0.59955 0.97468 RFO step: Lambda=-7.63264217D-09. 1 2 0.00065757 0.00000030 0.00000027 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.43926 3.08871 3.07950 3.81738 3.59549 2.71121 2.81075 2.69672 2.69090 2.09260 2.08916 2.08495 2.07484 2.07698 2.07348 2.66011 2.66169 2.06936 2.66972 2.06727 2.67221 2.06871 2.06912 2.12832 1.87351 1.87297 1.96095 1.86679 1.71386 1.92300 1.90708 2.08334 2.21303 2.02633 2.04378 1.89817 1.86989 1.99567 1.89309 1.88826 1.91654 1.85492 1.84537 1.85385 1.96251 1.96456 1.97086 2.11107 2.04591 2.12579 2.12493 2.04073 2.11718 2.08773 2.08831 2.10703 2.08865 2.09437 2.10016 2.09511 2.08472 2.10331 2.52035 0.19915 0.13450 -2.18670 -1.82380 2.13818 3.01562 -1.17841 0.91985 -0.95654 1.13261 -3.05232 1.07615 -3.11788 -1.01962 -1.29736 1.83315 0.92975 -2.22292 -0.35021 -2.39311 1.76215 -2.58467 1.65561 -0.47231 0.04828 -3.12540 -3.08213 0.02736 3.12236 0.00859 -0.02919 3.14022 3.10080 -0.02455 -0.00984 -3.13519 0.01353 -3.12719 3.12609 -0.01463 -0.00703 -3.13877 3.11814 -0.01360 0.00524 3.13688 -3.13722 -0.00559 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00021 0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00012 -0.00002 -0.00014 0.00000 0.00003 0.00007 0.00004 -0.00011 -0.00002 -0.00001 0.00003 0.00001 -0.00007 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00042 -0.00037 -0.00044 -0.00039 -0.00041 -0.00036 0.00002 0.00002 0.00001 0.00003 0.00004 0.00003 -0.00011 -0.00011 -0.00011 0.00018 0.00021 0.00021 0.00024 -0.00148 -0.00149 -0.00145 -0.00153 -0.00154 -0.00150 0.00004 0.00003 0.00001 0.00000 -0.00005 -0.00007 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00002 0.00011 0.00005 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00006 -0.00006 -0.00002 0.00007 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 0.00008 -0.00008 0.00001 -0.00001 -0.00003 0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00018 -0.00017 -0.00022 -0.00020 -0.00021 -0.00020 0.00029 0.00028 0.00025 0.00030 0.00029 0.00026 0.00026 0.00025 0.00022 0.00006 0.00007 0.00002 0.00002 0.00017 0.00010 0.00013 0.00021 0.00014 0.00017 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00005 0.00002 -0.00009 0.00007 0.00001 0.00004 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00008 0.00013 -0.00008 -0.00020 -0.00002 0.00010 0.00005 0.00001 -0.00009 -0.00002 0.00000 0.00002 0.00005 0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00001 -0.00006 0.00002 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00061 -0.00054 -0.00066 -0.00059 -0.00062 -0.00055 0.00031 0.00030 0.00026 0.00033 0.00033 0.00029 0.00015 0.00014 0.00010 0.00024 0.00028 0.00023 0.00027 -0.00132 -0.00139 -0.00132 -0.00132 -0.00140 -0.00133 0.00007 0.00006 0.00004 0.00002 -0.00006 -0.00009 -0.00003 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00002 3.43920 3.08866 3.07952 3.81728 3.59556 2.71122 2.81079 2.69671 2.69089 2.09258 2.08916 2.08496 2.07483 2.07699 2.07348 2.66012 2.66168 2.06936 2.66970 2.06727 2.67222 2.06871 2.06912 2.12840 1.87364 1.87289 1.96074 1.86678 1.71395 1.92305 1.90709 2.08325 2.21301 2.02633 2.04380 1.89822 1.86990 1.99563 1.89313 1.88825 1.91650 1.85492 1.84530 1.85387 1.96253 1.96459 1.97085 2.11108 2.04592 2.12577 2.12492 2.04071 2.11721 2.08773 2.08830 2.10704 2.08865 2.09439 2.10014 2.09512 2.08473 2.10330 2.51974 0.19861 0.13384 -2.18729 -1.82443 2.13763 3.01593 -1.17811 0.92011 -0.95621 1.13294 -3.05203 1.07630 -3.11774 -1.01952 -1.29712 1.83343 0.92998 -2.22266 -0.35153 -2.39450 1.76083 -2.58599 1.65422 -0.47364 0.04836 -3.12535 -3.08210 0.02738 3.12230 0.00851 -0.02922 3.14017 3.10078 -0.02456 -0.00985 -3.13518 0.01355 -3.12720 3.12613 -0.01462 -0.00704 -3.13877 3.11812 -0.01362 0.00524 3.13687 -3.13720 -0.00557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.002990 0.000658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.783517e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 9 3 4 5 8 6 7 9 10 14 15 16 17 18 19 11 12 20 13 21 13 22 23 1.82 1.6345 1.6296 2.0201 1.9027 1.4347 1.4874 1.427 1.424 1.1074 1.1055 1.1033 1.098 1.0991 1.0972 1.4077 1.4085 1.0951 1.4128 1.094 1.4141 1.0947 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 2 6 5 5 9 5 5 5 14 14 15 2 2 2 17 17 18 1 1 6 6 6 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 8 5 8 8 6 7 7 9 10 10 14 15 16 15 16 16 17 18 19 18 19 19 6 11 11 12 20 20 13 21 21 13 22 22 12 23 23 121.9437 107.344 107.3132 112.3539 106.9594 98.1967 110.1797 109.2674 119.3663 126.7972 116.1 117.0999 108.757 107.137 114.3434 108.466 108.1894 109.8094 106.2788 105.7317 106.2176 112.4438 112.5612 112.9222 120.9553 117.2219 121.7986 121.7497 116.925 121.3056 119.6183 119.6512 120.7239 119.6711 119.9988 120.3302 120.0411 119.4455 120.5109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 3 4 4 4 5 5 5 2 2 7 7 2 2 2 6 6 6 5 5 10 10 5 5 9 9 1 1 6 6 6 6 20 20 9 9 21 21 10 10 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 7 6 7 6 7 17 18 19 17 18 19 17 18 19 9 10 9 10 14 15 16 14 15 16 1 11 1 11 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 144.4052 11.4102 7.7065 -125.2884 -104.4963 122.5088 172.7824 -67.5177 52.7034 -54.806 64.8939 -174.885 61.6589 -178.6412 -58.4201 -74.3332 105.032 53.2706 -127.3641 -20.0655 -137.115 100.9639 -148.0908 94.8597 -27.0613 2.7664 -179.0725 -176.5933 1.5678 178.8983 0.4924 -1.6727 179.9214 177.6626 -1.4065 -0.564 -179.6331 0.7752 -179.1749 179.1117 -0.8384 -0.4029 -179.8384 178.6561 -0.7795 0.3004 179.7298 -179.7497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.6090999999999 AuxInfo=1/0/N:7,8,13,12,11,10,9,6,1,5,3,4,2/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23ClSO1O1NC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s2;s1s6;s6;s9;s10;s11s12;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.098657 0.000000 4.308078 1.445247 0.000000 4.206630 1.441828 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2.441735 3.084136 3.051305 3.942036 4.730390 4.906190 1.099092 5.672131 5.043684 6.695776 6.170070 6.914084 4.586643 5.437179 5.749738 1.826183 0.000000 5.885985 2.447473 2.969567 3.743967 3.022733 4.102877 3.794509 1.097236 5.318170 4.363944 6.449339 5.683440 6.603646 3.558804 4.024448 4.817758 1.825890 1.830665 0.000000 4.984010 3.845703 5.199719 4.324285 2.570050 2.153837 3.772872 3.679260 3.413533 1.095057 3.913266 2.187669 3.442794 4.556392 3.755342 4.357123 2.982184 4.698315 3.796842 0.000000 2.860578 5.519743 6.591468 4.849521 4.721747 3.460545 5.272292 6.816800 2.168391 3.912336 1.093951 3.444502 2.184440 6.072603 5.891288 4.714341 6.443972 7.511461 7.380853 5.006948 0.000000 5.729094 5.761315 7.260448 5.607342 4.598953 3.461005 5.726888 5.809975 3.911081 2.173506 3.442466 1.094713 2.182070 6.656627 5.783802 5.931498 4.921415 6.677483 6.171583 2.524902 4.353543 0.000000 4.934389 6.407419 7.803922 5.820766 5.383176 3.952803 6.284593 7.095265 3.427157 3.436636 2.171543 2.184178 1.094929 7.231019 6.608880 6.055328 6.378206 7.868416 7.631151 4.357059 2.509983 2.522788 0.000000 0.9100140 0.4899481 0.4057913 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 27796 LenC2= 5225 LenP2D= 16945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.59D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1372.53804058173 -1372.48899546083 0.049045120895 -1372.90580517687 -0.416809716037 -1372.91356275562 -0.007757578755 -1373.07413101566 -0.160568260032 -1373.08022845156 -0.006097435906 -1373.08264932827 -0.002420876707 -1373.08308734473 -0.000438016462 -1373.08312128397 -0.000033939237 -1373.08312342212 -0.000002138155 -1373.08309836498 0.000025057144 -1373.08309877691 -0.000000411934 -1373.08309861549 0.000000161418 -1373.08309896679 -0.000000351292 -1373.08309897735 -0.000000010566 -1373.08309897758 -0.000000000225 -1373.08309897771 -0.000000000133 -1373.08309897774 -0.000000000033 -1373.08309897771 0.000000000037 -1373.08309898 19 1.370066090811e+03 -5.398963153338e+03 1.576619896056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.34836696e-01 1.81975428e+00 -6.19690478e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015646938 -0.042181030 -0.015410375 -0.034651366 0.099199090 -0.063303211 0.139016269 -0.107904566 -0.070708595 -0.090621447 -0.048030870 0.163470992 -0.042328860 -0.008195790 -0.042226805 0.010913599 0.013153972 0.004054421 0.016056551 0.003206254 -0.005019704 0.030364653 0.076537436 0.007322389 -0.010960176 0.023107323 0.011000472 -0.000579984 -0.000379201 0.001262230 -0.006198769 -0.004391753 -0.001484837 -0.005041633 0.010681272 0.006442289 -0.009114883 0.000798357 0.002803852 0.001329803 0.000265916 -0.002161775 -0.001810529 0.002510286 0.005072992 -0.001134135 0.002195628 0.000000794 -0.004873069 -0.007347730 0.002275861 0.000757224 -0.008983870 -0.000270426 -0.004483756 -0.006934398 -0.003575684 0.003702195 0.002243145 -0.000974495 -0.000399600 -0.002212278 -0.000708525 -0.001595074 0.003036249 0.001338815 -0.003993950 -0.000373441 0.000799323 0.163470992 0.038646760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1373.17061729649 -1373.17065323973 -0.000035943235 -1373.17064788259 0.000005357133 -1373.17065346367 -0.000005581081 -1373.17070905505 -0.000055591375 -1373.17070904923 0.000000005823 -1373.17070865621 0.000000393014 -1373.17070928993 -0.000000633722 -1373.17070937645 -0.000000086520 -1373.17070937716 -0.000000000711 -1373.17070937737 -0.000000000205 -1373.17070937746 -0.000000000086 -1373.17070937745 0.000000000001 -1373.17070938 13 1.368310686155e+03 -5.324028546673e+03 1.540802752897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714272 -88.285958 -18.770539 -18.768250 -14.045551 -9.984043 -9.971203 -9.952192 -9.934605 -9.934158 -9.932779 -9.930061 -9.925831 -9.193271 -7.877842 -7.019106 -7.005291 -7.004867 -5.898130 -5.895981 -5.894388 -0.968406 -0.880510 -0.861251 -0.807127 -0.773579 -0.715952 -0.699346 -0.682200 -0.622538 -0.591444 -0.569935 -0.541035 -0.482699 -0.463492 -0.446594 -0.438625 -0.426480 -0.425115 -0.411089 -0.406458 -0.398826 -0.384546 -0.379349 -0.358040 -0.354954 -0.342962 -0.334259 -0.302966 -0.281487 -0.276595 -0.252089 -0.243550 -0.242208 -0.239830 -0.229686 -0.212724 -0.120369 -0.061907 -0.057107 -0.038559 -0.024863 -0.016932 0.019288 0.070527 0.075073 0.097294 0.112030 0.116909 0.119279 0.128263 0.131491 0.143464 0.154016 0.160257 0.165442 0.187553 0.200301 0.213748 0.223935 0.231647 0.237664 0.242098 0.253259 0.271175 0.275633 0.277147 0.311806 0.326356 0.340379 0.345900 0.354322 0.361364 0.377129 0.382323 0.386192 0.408647 0.414125 0.422862 0.445155 0.454925 0.467522 0.488480 0.513375 0.539508 0.558847 0.577837 0.588598 0.595292 0.609162 0.637053 0.641266 0.663294 0.679112 0.691363 0.709937 0.736660 0.751540 0.767587 0.777725 0.790157 0.819148 0.838037 0.870910 0.889705 0.910384 0.927895 0.939758 0.952769 0.995075 1.012061 1.048307 1.057466 1.087928 1.099045 1.116571 1.134385 1.152831 1.161366 1.203325 1.273021 1.350082 1.414575 1.458719 1.550673 5.079234 5.084545 5.099455 5.888013 5.901283 5.936838 7.291005 8.831497 22.253077 22.502509 22.515791 22.546502 22.563694 22.627225 22.640111 22.749468 31.516129 41.411424 41.424903 191.513267 217.736812 137.016821 121.098061 29.119264 29.119122 22.048666 15.955716 15.956186 15.954204 15.955761 15.954932 15.954670 15.955826 15.957026 21.398156 18.405814 20.479054 20.497546 20.497613 17.467543 17.474091 17.476969 2.587800 2.855330 1.842054 2.087598 2.155902 1.861744 1.652746 1.972152 1.683171 2.326786 1.535006 1.761239 1.429027 1.431244 1.392509 1.544129 1.912963 1.416810 1.354975 1.213403 1.514968 1.516007 1.853618 1.189054 1.417795 1.476186 1.552969 1.771817 2.038859 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57.396239 57.381948 80.066620 105.856899 105.855552 495.255984 561.962604 1.368310686155D+03 PT3266.200S 2018-04-10T04:45:40.000+02:00 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 Cl S O O N C C C C C C C C H H H H H H H H H H 0.018399 1.227684 -0.556761 -0.548792 -0.594333 0.614000 -0.614380 -0.839240 -0.321748 -0.311054 -0.220240 -0.220239 -0.226656 0.228940 0.247348 0.275145 0.291331 0.295154 0.289105 0.237420 0.255508 0.234162 0.239247 0.00000 -9.98404 -9.97120 -9.95219 -9.93460 -9.93416 -9.93278 -9.93006 -9.92583 -9.19327 -7.87784 -7.01911 -7.00529 -7.00487 -5.89813 -5.89598 -5.89439 -0.96841 -0.88051 -0.86125 -0.80713 -0.77358 -0.71595 -0.69935 -0.68220 -0.62254 -0.59144 -0.56993 -0.54103 -0.48270 -0.46349 -0.44659 -0.43863 -0.42648 -0.42511 -0.41109 -0.40646 -0.39883 -0.38455 -0.37935 -0.35804 -0.35495 -0.34296 -0.33426 -0.30297 -0.28149 -0.27660 -0.25209 -0.24355 -0.24221 -0.23983 -0.22969 -0.21272 -0.12037 -0.06191 -0.05711 -0.03856 -0.02486 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9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97492 1.00980 1.09135 0.93341 1.79895 1.78676 1.80156 0.22735 0.22852 0.22756 0.87755 0.72035 0.90611 0.86707 0.65388 0.94561 0.74110 1.22728 0.97857 1.00503 1.15991 0.57136 1.79681 1.79630 1.79662 0.20952 0.20976 0.20931 0.69197 0.68506 0.69231 0.41926 0.44651 0.38628 1.13288 0.85890 0.98025 1.02074 0.94748 1.19799 1.10769 0.36712 0.48539 0.44337 1.13289 0.85889 0.98183 1.01996 1.13405 1.17764 0.93966 0.45224 0.46760 0.35682 1.15979 0.83038 0.85098 0.89863 0.87065 1.15702 0.85429 0.15312 0.44696 0.15088 1.17438 0.81402 0.76024 0.33448 0.81980 0.91377 0.83665 -0.07094 -0.18767 0.15515 1.17426 0.81434 0.73222 0.72204 0.96784 0.94027 0.77671 0.21577 0.20689 0.09480 1.17432 0.81424 0.73836 0.78525 0.95442 0.77569 0.95385 0.21296 0.11383 0.20999 1.17452 0.81382 0.74900 0.70409 0.89650 0.79919 0.82749 0.06079 -0.03106 0.22848 1.17444 0.81401 0.76049 0.53772 0.90501 0.92544 0.76610 0.06110 0.17090 0.20118 1.17439 0.81408 0.75637 0.51818 0.88254 0.94891 0.78409 0.01656 0.12528 0.18887 1.17441 0.81417 0.75632 0.51829 0.89807 0.93210 0.77960 0.04438 0.08061 0.21777 1.17443 0.81416 0.75912 0.53384 0.92095 0.90670 0.76994 0.15572 -0.03828 0.22250 0.50042 0.22200 0.50812 0.25009 0.50940 0.24992 0.50234 0.22312 0.50136 0.21198 0.50156 0.22340 0.51172 0.23156 0.51049 0.23120 0.51441 0.24792 0.51419 0.24597 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 Cl S O O N C C C C C C C C H H H H H H H H H H -0.018584 0.977028 -0.541814 -0.521580 -0.372705 0.450121 -0.645123 -0.732901 -0.222819 -0.316404 -0.209273 -0.215722 -0.219066 0.277581 0.241793 0.240676 0.274543 0.286661 0.275047 0.256723 0.258311 0.237670 0.239839 0.00000 -1.22840820e+00 1.85589241e+00 -2.77743131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1223 4.7172 -0.7060 5.7008 -87.9112 -85.5524 -92.4641 10.0689 -1.5833 4.6598 0.7313 3.0902 -3.8215 10.0689 -1.5833 4.6598 -118.8488 17.5470 6.8758 -20.8803 31.1666 38.1272 -10.1334 6.8279 14.9769 6.2646 -2302.3937 -933.2597 -600.6083 50.3371 14.7127 -45.7557 -73.2800 -6.8323 -82.5482 -496.1855 -475.7170 -265.6228 -4.4428 -2.5361 -0.3020 0 -1373.1707094 9.737E-9 9.926E-6 0.543734,2.2974766,-2.8412107,7.486002,-1.1771124,3.4644121 C01[X(C8H10Cl1N1O2S1)] -1.2284082 1.8558924 -0.2777431 @ -0.000002381 0.000011325 0.000002506 0.000037158 -0.000021067 -0.000025119 -0.000022707 0.000014341 0.000019306 -0.000015357 0.000001460 0.000012732 -0.000031631 -0.000012122 0.000012530 0.000012759 0.000008580 -0.000005399 0.000013005 0.000010158 0.000002940 -0.000000156 0.000013713 0.000003652 0.000000598 -0.000012122 0.000000298 -0.000004621 -0.000000112 -0.000002497 -0.000002420 0.000000865 -0.000000291 0.000003593 0.000001291 -0.000006767 0.000002051 -0.000002919 -0.000003025 0.000005953 -0.000003308 -0.000005973 0.000002690 -0.000009306 -0.000006859 -0.000002739 -0.000002584 0.000009313 0.000002056 -0.000000539 -0.000000112 0.000000379 -0.000000861 0.000000191 0.000002335 -0.000000368 0.000001578 0.000001732 -0.000000878 -0.000002159 -0.000000361 0.000001044 0.000000786 -0.000001325 -0.000000090 -0.000004431 -0.000000610 0.000003500 -0.000003201 209.6090999999999 AuxInfo=1/0/N:7,8,13,12,11,10,9,6,1,5,3,4,2/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23ClSO1O1NC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s2;s1s6;s6;s9;s10;s11s12;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000292306 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.6090999999999 0 1 AuxInfo=1/0/N:7,8,13,12,11,10,9,6,1,5,3,4,2/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23ClSO1O1NC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s2;s1s6;s6;s9;s10;s11s12;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26381.inp" -scrdir="/scratch/" chk=000292306-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 000292306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000111 0.000042 0.035231 0.007917 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.218949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.7443744941 166 376 166 57 57 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 23 23 23 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 0 209.6090999999999 AuxInfo=1/0/N:7,8,13,12,11,10,9,6,1,5,3,4,2/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23ClSO1O1NC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s2;s1s6;s6;s9;s10;s11s12;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.701731 0.000000 4.214059 1.634475 0.000000 3.482965 1.629601 2.854048 0.000000 3.249410 2.020070 2.953092 3.039783 0.000000 2.832064 2.852831 4.083852 3.144716 1.434710 0.000000 3.298888 2.876788 3.016570 4.060646 1.487385 2.522632 0.000000 5.461767 1.902652 2.853513 2.843329 2.965925 3.793784 4.012521 0.000000 1.819977 3.556532 4.636886 3.353617 2.558818 1.427041 3.213734 4.875943 0.000000 4.130867 3.754287 5.156787 3.947603 2.425620 1.423962 3.621424 4.071610 2.432179 0.000000 2.763638 4.787631 5.982543 4.283294 3.830088 2.476893 4.543722 5.928647 1.407670 2.818572 0.000000 4.634554 4.938094 6.397356 4.766883 3.741616 2.474336 4.842116 5.283409 2.816377 1.408504 2.448610 0.000000 4.090698 5.367264 6.747769 4.910289 4.288479 2.857902 5.215368 6.101629 2.437847 2.440363 1.412753 1.414072 0.000000 3.750121 2.698118 2.251193 4.064767 2.120803 3.372845 1.107358 3.854760 4.015271 4.499842 5.404811 5.776227 6.151373 0.000000 4.232821 3.722056 3.858916 4.996524 2.098469 3.039263 1.105537 4.467070 3.899756 3.810357 5.097912 5.028580 5.568818 1.795545 0.000000 2.613873 3.490206 3.580009 4.360484 2.186891 2.708369 1.103309 4.905216 2.892729 3.951505 4.161707 4.960643 5.043503 1.790614 1.807271 0.000000 5.561702 2.448829 3.752565 2.976598 3.057766 3.511970 4.355986 1.097960 4.643484 3.436419 5.498499 4.519306 5.446772 4.460801 4.736648 5.196138 0.000000 6.083190 2.441734 3.084136 3.051305 3.942036 4.730390 4.906190 1.099092 5.672131 5.043684 6.695776 6.170070 6.914084 4.586643 5.437179 5.749737 1.826183 0.000000 5.885985 2.447473 2.969567 3.743967 3.022733 4.102877 3.794508 1.097236 5.318169 4.363943 6.449339 5.683440 6.603645 3.558804 4.024448 4.817757 1.825890 1.830665 0.000000 4.984010 3.845704 5.199720 4.324285 2.570051 2.153837 3.772872 3.679261 3.413533 1.095057 3.913266 2.187669 3.442794 4.556392 3.755343 4.357123 2.982185 4.698316 3.796842 0.000000 2.860578 5.519743 6.591468 4.849520 4.721746 3.460545 5.272293 6.816800 2.168391 3.912336 1.093950 3.444502 2.184440 6.072603 5.891288 4.714341 6.443972 7.511460 7.380853 5.006949 0.000000 5.729094 5.761314 7.260448 5.607341 4.598952 3.461004 5.726888 5.809975 3.911080 2.173505 3.442466 1.094713 2.182069 6.656627 5.783802 5.931497 4.921415 6.677483 6.171583 2.524902 4.353542 0.000000 4.934389 6.407419 7.803922 5.820766 5.383176 3.952803 6.284594 7.095266 3.427157 3.436637 2.171544 2.184178 1.094929 7.231020 6.608880 6.055328 6.378207 7.868416 7.631151 4.357060 2.509983 2.522788 0.000000 C8H10ClNO2S 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 0 209.6090999999999 AuxInfo=1/0/N:7,8,13,12,11,10,9,6,1,5,3,4,2/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23ClSO1O1NC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s2;s1s6;s6;s9;s10;s11s12;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9100140 0.4899481 0.4057912 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= 5671 NPrTT= 27796 LenC2= 5225 LenP2D= 16945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.59D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1372.59383597919 -1372.22894852495 0.364887454241 -1372.31397579322 -0.085027268272 -1372.34143348687 -0.027457693646 -1373.06094137824 -0.719507891375 -1372.86651587506 0.194425503179 -1373.12793251258 -0.261416637515 -1373.16449958066 -0.036567068087 -1373.17012201308 -0.005622432412 -1373.17051833904 -0.000396325967 -1373.17056257215 -0.000044233108 -1373.17056462220 -0.000002050046 -1373.17074950220 -0.000184880005 -1373.17074964623 -0.000000144033 -1373.17074921849 0.000000427744 -1373.17074976708 -0.000000548590 -1373.17074981600 -0.000000048921 -1373.17074981985 -0.000000003849 -1373.17074982097 -0.000000001120 -1373.17074982102 -0.000000000048 -1373.17074982104 -0.000000000018 -1373.17074982 21 1.368310480514e+03 -5.324028111081e+03 1.540802506251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406217. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.63D-15 1.39D-09 XBig12= 5.74D+02 1.25D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.63D-15 1.39D-09 XBig12= 2.63D+02 3.01D+00. 69 vectors produced by pass 2 Test12= 8.63D-15 1.39D-09 XBig12= 1.26D+00 1.42D-01. 69 vectors produced by pass 3 Test12= 8.63D-15 1.39D-09 XBig12= 5.75D-04 2.24D-03. 53 vectors produced by pass 4 Test12= 8.63D-15 1.39D-09 XBig12= 1.01D-07 4.23D-05. 8 vectors produced by pass 5 Test12= 8.63D-15 1.39D-09 XBig12= 1.12D-11 3.67D-07. 3 vectors produced by pass 6 Test12= 8.63D-15 1.39D-09 XBig12= 1.94D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.938 10.596 138.514 7.911 -3.059 102.222 392.809 60.753 294.918 26.617 -23.314 247.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1025.900S 2018-04-10T04:50:02.000+02:00 -100.71428 -88.28596 -18.77054 -18.76825 -14.04554 -9.98404 -9.97120 -9.95219 -9.93461 -9.93417 -9.93279 -9.93007 -9.92583 -9.19328 -7.87785 -7.01912 -7.00530 -7.00487 -5.89814 -5.89598 -5.89439 -0.96840 -0.88051 -0.86125 -0.80713 -0.77359 -0.71595 -0.69935 -0.68220 -0.62254 -0.59145 -0.56994 -0.54104 -0.48271 -0.46350 -0.44659 -0.43863 -0.42648 -0.42512 -0.41109 -0.40646 -0.39883 -0.38454 -0.37935 -0.35805 -0.35495 -0.34296 -0.33426 -0.30297 -0.28149 -0.27660 -0.25209 -0.24355 -0.24221 -0.23983 -0.22969 -0.21272 -0.12037 -0.06191 -0.05711 -0.03856 -0.02487 -0.01694 0.01928 0.07053 0.07508 0.09728 0.11203 0.11690 0.11928 0.12828 0.13149 0.14347 0.15401 0.16026 0.16544 0.18755 0.20029 0.21375 0.22393 0.23165 0.23766 0.24210 0.25326 0.27116 0.27563 0.27712 0.31180 0.32635 0.34036 0.34589 0.35431 0.36136 0.37713 0.38223 0.38617 0.40864 0.41412 0.42290 0.44513 0.45494 0.46751 0.48844 0.51337 0.53949 0.55884 0.57786 0.58857 0.59530 0.60916 0.63705 0.64130 0.66327 0.67912 0.69137 0.70994 0.73666 0.75155 0.76759 0.77772 0.79015 0.81915 0.83805 0.87093 0.88970 0.91039 0.92790 0.93976 0.95276 0.99509 1.01205 1.04828 1.05747 1.08793 1.09904 1.11657 1.13441 1.15283 1.16135 1.20332 1.27303 1.35009 1.41458 1.45871 1.55068 5.07923 5.08454 5.09944 5.88801 5.90126 5.93679 7.29099 8.83148 22.25307 22.50251 22.51579 22.54650 22.56370 22.62722 22.64011 22.74946 31.51614 41.41142 41.42490 191.51326 217.73680 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 Cl S O O N C C C C C C C C H H H H H H H H H H -0.018552 0.976892 -0.541764 -0.521589 -0.372603 0.450114 -0.645203 -0.732887 -0.222943 -0.316326 -0.209174 -0.215696 -0.219141 0.277615 0.241793 0.240660 0.274548 0.286667 0.275041 0.256704 0.258287 0.237675 0.239882 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S O O N C C C C C C C C -0.018552 0.976892 -0.541764 -0.521589 -0.372603 0.450114 0.114864 0.103368 -0.222943 -0.059622 0.049113 0.021979 0.020742 0.00000 -1.07692552e+00 -1.72677518e+00 9.43272300e-01 1.82938406e+02 1.05959798e+01 1.38513503e+02 7.91117560e+00 -3.05850525e+00 1.02221742e+02 -3.6295 -0.0012 0.0018 0.0018 9.0422 12.8545 28.6010 54.9859 70.7654 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 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 27.9471 54.9285 70.7616 121.7412 137.8711 151.1818 170.4296 187.6193 213.0575 221.9657 239.8236 269.5053 287.6500 334.0565 340.0919 373.6562 392.3589 461.9504 488.3473 547.4383 566.8329 596.3793 650.4476 728.3306 764.6333 779.2276 803.5646 873.5119 895.2209 958.2766 976.6373 988.1830 992.3668 1019.3093 1023.9336 1046.6005 1088.7352 1115.8006 1149.9451 1169.3663 1228.0039 1250.7546 1308.0568 1357.0306 1413.7508 1417.6604 1419.0162 1428.4623 1441.7825 1467.4769 1477.3781 1562.6490 1588.1122 2964.1024 3036.1619 3054.2430 3079.8006 3139.8886 3151.7815 3164.9316 3177.3089 3182.5399 3194.0466 5.9109 6.9657 5.8903 1.4969 4.0323 3.7809 1.0616 2.7572 8.4791 4.2813 3.9161 5.4078 4.6689 7.9507 4.2261 7.4193 7.9210 3.5355 6.0608 4.9300 4.1909 8.0236 6.6441 3.1999 1.9622 2.3631 11.6765 1.4060 3.3541 1.3944 1.3299 2.8957 1.7029 2.5474 2.8379 2.1702 1.2752 1.6261 1.4238 1.0667 3.1739 1.6082 1.1369 8.4250 1.0705 1.6464 1.0584 1.3974 2.2518 1.0601 1.0543 6.1852 6.6056 1.0326 1.0247 1.0989 1.1020 1.0857 1.0904 1.0953 1.1006 1.1072 1.1076 0.0027 0.0124 0.0174 0.0131 0.0452 0.0509 0.0182 0.0572 0.2268 0.1243 0.1327 0.2314 0.2276 0.5228 0.2880 0.6103 0.7185 0.4445 0.8516 0.8705 0.7933 1.6814 1.6562 1.0001 0.6759 0.8454 4.4423 0.6321 1.5838 0.7545 0.7474 1.6660 0.9881 1.5594 1.7530 1.4006 0.8906 1.1928 1.1093 0.8594 2.8200 1.4823 1.1461 9.1411 1.2606 1.9495 1.2556 1.6800 2.7579 1.3450 1.3558 8.8987 9.8157 5.3452 5.5654 6.0400 6.1586 6.3066 6.3819 6.4640 6.5463 6.6076 6.6574 4.1397 0.2956 1.7628 1.6740 0.6021 8.7350 0.3791 3.6646 3.6890 0.2621 3.7596 5.9888 3.6963 20.1751 7.5578 7.0215 37.9533 5.2041 10.7916 2.5879 15.1241 47.8580 9.8227 17.2554 28.0587 50.4308 56.3756 0.2438 33.4167 0.7283 36.4482 10.8590 4.6151 49.8977 19.8032 11.2150 18.7472 5.1627 8.0063 0.6848 2.6238 2.5392 5.7468 0.0192 8.4693 20.7938 11.8944 12.5799 39.2867 12.6239 16.0865 3.8855 9.0965 35.3484 0.5662 6.2993 14.7943 0.8127 6.8290 10.0386 15.0766 0.5447 0.5331 17 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.10 0.02 -0.05 0.03 0.00 0.01 0.16 -0.23 0.15 0.12 0.25 0.00 0.02 0.09 0.00 0.02 0.03 0.01 0.02 0.12 -0.04 -0.27 -0.12 -0.13 -0.02 -0.01 -0.01 0.06 0.01 0.04 -0.02 -0.07 0.00 0.07 -0.05 0.05 0.03 -0.09 0.03 0.05 0.02 0.02 -0.08 0.17 -0.02 0.08 0.16 -0.12 -0.38 0.04 -0.21 -0.27 -0.18 -0.13 -0.31 -0.27 -0.14 0.09 0.05 0.06 -0.05 -0.10 -0.01 0.11 -0.06 0.08 0.03 -0.13 0.04 -0.14 0.12 0.16 -0.01 -0.09 -0.01 0.04 -0.07 -0.16 -0.06 -0.21 0.00 0.01 0.10 0.04 0.02 0.08 0.02 0.08 0.16 -0.05 -0.06 -0.10 0.15 -0.03 0.06 0.06 0.11 0.03 -0.10 0.01 0.00 -0.01 0.15 -0.04 -0.19 0.10 -0.05 -0.15 0.05 0.22 -0.20 0.24 0.21 -0.01 0.03 0.12 -0.01 -0.08 -0.10 0.23 -0.08 -0.21 0.14 -0.04 -0.02 0.16 0.14 0.04 -0.12 -0.03 -0.01 0.02 0.23 -0.08 -0.30 0.13 -0.10 -0.22 -0.11 0.03 -0.01 0.11 -0.03 -0.01 0.06 -0.01 0.08 0.26 -0.08 -0.09 -0.01 0.00 -0.12 -0.02 0.00 -0.12 -0.04 -0.03 -0.08 0.14 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