Gaussian 09 GINC-KIMIK2065 CBGUSER 000262355 EM64L-G09RevD.01 7-Mar-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 241.65249999999986 0 1 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11391.inp" -scrdir="/scratch/" chk=000262355.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262355 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 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 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 1 2 2 2 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 7 3 4 6 5 17 7 8 9 10 11 12 18 13 19 14 20 15 21 15 22 16 23 16 24 25 26 1.7261 1.4708 1.75 1.7902 1.4072 1.0254 1.417 1.4129 1.3938 1.3947 1.3939 1.394 1.0905 1.3995 1.0962 1.3991 1.0911 1.3964 1.091 1.3997 1.0909 1.3989 1.089 1.4002 1.0887 1.087 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 4 4 7 2 2 9 1 1 5 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 6 6 5 17 17 7 8 8 9 10 10 5 11 11 12 18 18 13 19 19 14 20 20 15 21 21 15 22 22 16 23 23 16 24 24 12 25 25 14 26 26 111.005 106.7122 95.3855 120.8562 120.6305 116.5089 120.173 122.0401 117.7502 119.499 119.1199 121.2795 120.0015 118.2354 121.7626 120.2418 120.8066 118.9253 119.3839 120.1372 120.4789 119.2285 121.0027 119.7682 119.5394 119.9575 120.503 121.0795 119.2807 119.6379 119.8474 119.9797 120.1728 119.971 120.0069 120.022 119.6153 120.0947 120.2889 120.2894 119.8929 119.8176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 3 3 4 4 2 2 17 17 4 4 8 8 4 4 7 7 2 2 10 10 2 2 9 9 1 1 5 5 5 5 18 18 6 6 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 17 5 17 9 10 9 10 7 8 7 8 1 11 1 11 12 18 12 18 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 16 23 16 23 16 24 16 24 12 25 12 25 11 25 11 25 14 26 14 26 13 26 13 26 -72.0104 91.3245 177.7714 -18.8937 3.2069 179.5896 117.0492 -66.568 -171.5864 6.1614 24.4206 -157.8316 -2.8265 176.9258 179.3307 -0.917 -176.5969 5.2903 1.203 -176.9097 176.0943 -3.9712 -0.2081 179.7264 -176.1393 4.155 0.1768 -179.5289 179.7818 -0.1535 0.0252 -179.91 -0.6229 179.8818 177.5251 -1.9702 0.0952 -179.9869 -179.8391 0.0789 -0.0331 -179.9455 179.6763 -0.2361 0.5925 -179.7953 -179.4726 0.1396 -0.2979 -179.9094 179.1955 -0.4159 0.0451 179.9857 -179.8727 0.068 -0.0764 179.9829 179.836 -0.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 7750 NPrTT= 38590 LenC2= 6780 LenP2D= 21628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.76D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00448 0.00576 0.01379 0.01704 0.01905 0.01937 0.02030 0.02055 0.02095 0.02095 0.02099 0.02105 0.02109 0.02119 0.02130 0.02138 0.02151 0.02160 0.02177 0.02266 0.02356 0.06040 0.10756 0.12639 0.13836 0.15078 0.15824 0.15929 0.15990 0.16000 0.16002 0.16005 0.16007 0.16016 0.16075 0.20898 0.22003 0.22034 0.22044 0.22553 0.23576 0.24182 0.24833 0.25282 0.27184 0.30195 0.31578 0.32758 0.34117 0.34685 0.34702 0.34718 0.34819 0.34868 0.34941 0.34981 0.35190 0.40754 0.41835 0.41921 0.42290 0.43716 0.44674 0.45222 0.45681 0.45825 0.46271 0.46522 0.46716 0.48284 0.51788 RFO step: Lambda=-2.16807858D-08. 1 2 3 0.00159673 0.00000108 0.00000000 0.00001426 0.00001425 0.00001425 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.46320 3.12406 3.67591 3.59496 2.67408 1.95865 2.69087 2.69384 2.65520 2.66059 2.65520 2.65912 2.06972 2.67249 2.07300 2.67365 2.06831 2.67112 2.06727 2.67613 2.06934 2.67395 2.06960 2.67546 2.06970 2.06812 2.07039 1.98079 1.79810 1.59735 2.03237 1.88283 1.97981 2.14127 2.09849 2.04226 2.02905 2.10484 2.14842 2.07278 2.07071 2.13952 2.11310 2.06603 2.10403 2.06282 2.08017 2.14010 2.06013 2.10968 2.11308 2.07981 2.09201 2.11127 2.10265 2.08601 2.09444 2.09635 2.08976 2.09707 2.09714 2.08830 2.09774 2.08861 2.08883 2.10574 2.10149 2.09124 2.09046 -1.34741 0.90131 3.10471 -0.92976 0.16560 -3.01929 2.16479 -1.02009 2.20713 -0.98785 0.00614 3.09434 -0.04355 3.07776 -3.13337 -0.01205 -3.10479 0.02800 -0.01364 3.11916 3.10358 -0.05244 0.00647 3.13364 -3.10007 0.06740 -0.00482 -3.12054 -3.13441 -0.00655 0.02743 -3.12789 0.02363 -3.13290 -3.10898 0.01768 -0.00650 3.13724 -3.13315 0.01060 0.00322 -3.13419 3.11888 -0.01853 -0.01704 3.12731 3.13844 -0.00040 -0.00790 3.13091 -3.13448 0.00433 0.00521 -3.13812 -3.13854 0.00131 -0.00353 3.13980 3.13386 -0.00600 -0.00001 0.00002 0.00002 -0.00005 0.00001 0.00001 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00010 -0.00033 -0.00011 -0.00006 -0.00005 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00004 0.00017 0.00028 0.00011 -0.00017 0.00015 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00055 0.00076 0.00050 0.00072 0.00001 -0.00009 0.00004 -0.00006 0.00191 0.00170 0.00156 0.00135 -0.00006 -0.00012 0.00014 0.00008 0.00017 0.00032 -0.00004 0.00011 -0.00010 -0.00011 0.00000 0.00000 0.00004 0.00009 -0.00007 -0.00001 -0.00006 -0.00008 0.00000 -0.00002 -0.00008 0.00004 -0.00024 -0.00011 0.00002 0.00002 0.00003 0.00002 0.00011 0.00006 0.00005 0.00001 -0.00012 -0.00001 -0.00010 0.00001 0.00016 0.00005 0.00004 -0.00007 0.00002 -0.00002 0.00002 -0.00002 -0.00008 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00016 -0.00017 0.00006 0.00006 0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00003 -0.00011 -0.00005 0.00004 -0.00006 0.00010 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00009 0.00002 -0.00005 0.00057 0.00055 0.00052 0.00050 0.00000 -0.00006 0.00013 0.00007 -0.00033 -0.00009 -0.00027 -0.00003 0.00014 0.00001 0.00009 -0.00004 -0.00008 -0.00002 -0.00007 -0.00001 0.00006 0.00013 0.00005 0.00011 0.00018 0.00020 -0.00006 -0.00005 -0.00005 -0.00005 0.00008 0.00008 0.00005 0.00000 -0.00001 -0.00006 -0.00001 0.00000 -0.00008 -0.00007 0.00010 -0.00003 0.00009 -0.00004 -0.00005 0.00008 -0.00005 0.00009 -0.00002 0.00000 0.00003 0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00008 0.00011 -0.00017 -0.00028 0.00000 0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00007 0.00000 0.00014 0.00005 -0.00024 0.00025 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00005 -0.00006 0.00002 0.00003 -0.00004 0.00001 -0.00003 0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 0.00051 0.00070 0.00050 0.00069 0.00058 0.00047 0.00055 0.00044 0.00192 0.00165 0.00168 0.00141 -0.00039 -0.00021 -0.00014 0.00005 0.00031 0.00033 0.00005 0.00007 -0.00019 -0.00013 -0.00007 -0.00001 0.00010 0.00022 -0.00002 0.00010 0.00012 0.00012 -0.00006 -0.00006 -0.00013 -0.00001 -0.00015 -0.00003 0.00008 0.00002 0.00002 -0.00004 0.00009 0.00006 -0.00002 -0.00006 -0.00002 -0.00004 -0.00002 -0.00004 0.00011 0.00014 -0.00001 0.00001 0.00000 -0.00002 0.00005 0.00004 -0.00009 -0.00007 -0.00005 -0.00003 3.46312 3.12417 3.67574 3.59468 2.67408 1.95867 2.69089 2.69385 2.65520 2.66063 2.65520 2.65909 2.06971 2.67249 2.07299 2.67364 2.06831 2.67109 2.06727 2.67613 2.06934 2.67394 2.06959 2.67547 2.06969 2.06811 2.07039 1.98075 1.79808 1.59741 2.03236 1.88296 1.97987 2.14103 2.09874 2.04223 2.02907 2.10486 2.14839 2.07276 2.07074 2.13951 2.11311 2.06608 2.10397 2.06284 2.08020 2.14006 2.06014 2.10965 2.11309 2.07986 2.09198 2.11126 2.10268 2.08598 2.09443 2.09636 2.08975 2.09708 2.09714 2.08830 2.09774 2.08857 2.08884 2.10577 2.10148 2.09124 2.09047 -1.34690 0.90201 3.10521 -0.92907 0.16618 -3.01882 2.16535 -1.01966 2.20905 -0.98621 0.00781 3.09574 -0.04395 3.07755 -3.13351 -0.01201 -3.10448 0.02834 -0.01358 3.11923 3.10339 -0.05257 0.00640 3.13363 -3.09996 0.06762 -0.00484 -3.12044 -3.13429 -0.00643 0.02737 -3.12795 0.02350 -3.13291 -3.10913 0.01765 -0.00642 3.13726 -3.13313 0.01056 0.00331 -3.13414 3.11886 -0.01859 -0.01706 3.12727 3.13843 -0.00043 -0.00779 3.13104 -3.13449 0.00434 0.00520 -3.13814 -3.13849 0.00135 -0.00362 3.13973 3.13381 -0.00603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.006012 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.322501e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 7 3 4 6 5 17 7 8 9 10 11 12 18 13 19 14 20 15 21 15 22 16 23 16 24 25 26 1.8326 1.6532 1.9452 1.9024 1.4151 1.0365 1.4239 1.4255 1.4051 1.4079 1.4051 1.4071 1.0952 1.4142 1.097 1.4148 1.0945 1.4135 1.094 1.4161 1.095 1.415 1.0952 1.4158 1.0952 1.0944 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 4 2 2 5 4 4 7 2 2 9 1 1 5 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 6 6 5 17 17 7 8 8 9 10 10 5 11 11 12 18 18 13 19 19 14 20 20 15 21 21 15 22 22 16 23 23 16 24 24 12 25 25 14 26 26 113.4909 103.0234 91.5212 116.4461 107.878 113.435 122.6858 120.2348 117.0127 116.2562 120.5987 123.0956 118.7614 118.6431 122.5856 121.0715 118.3746 120.552 118.1908 119.185 122.6187 118.0367 120.8758 121.0705 119.1646 119.8636 120.967 120.4727 119.5194 120.0023 120.1121 119.7345 120.1532 120.1571 119.6509 120.1916 119.6686 119.6813 120.6499 120.4062 119.8189 119.7748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 6 6 3 3 4 4 2 2 17 17 4 4 8 8 4 4 7 7 2 2 10 10 2 2 9 9 1 1 5 5 5 5 18 18 6 6 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 5 17 5 17 9 10 9 10 7 8 7 8 1 11 1 11 12 18 12 18 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 16 23 16 23 16 24 16 24 12 25 12 25 11 25 11 25 14 26 14 26 13 26 13 -77.2008 51.6413 177.8869 -53.2711 9.4882 -172.9923 124.0335 -58.447 126.4593 -56.5998 0.3516 177.2925 -2.4955 176.3427 -179.5289 -0.6907 -177.8914 1.6045 -0.7813 178.7146 177.8218 -3.0045 0.3704 179.5441 -177.6207 3.8618 -0.2762 -178.7937 -179.5886 -0.3752 1.5719 -179.2148 1.3537 -179.5022 -178.1312 1.0129 -0.3726 179.7506 -179.5161 0.6071 0.1844 -179.576 178.6988 -1.0616 -0.9761 179.1817 179.8195 -0.0227 -0.4528 179.3879 -179.5927 0.2479 0.2984 -179.801 -179.8253 0.0753 -0.2023 179.897 179.5568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.65249999999986 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738875 0.000000 5.540881 1.470819 0.000000 3.001095 1.749977 2.659126 0.000000 2.726482 2.751105 3.363564 1.407184 0.000000 5.111164 1.790151 2.623406 2.618226 3.988292 0.000000 1.726144 4.062100 4.712168 2.447984 1.417041 5.024932 0.000000 4.020971 3.072819 3.333950 2.466986 1.412905 4.695829 2.422555 0.000000 6.049233 2.757622 2.906928 3.660965 4.996586 1.393784 6.033160 5.634224 0.000000 5.039214 2.753138 3.906934 3.124885 4.455109 1.394686 5.252641 5.340355 2.430302 0.000000 2.683094 5.198865 5.717574 3.732580 2.455674 6.341753 1.393868 2.809475 7.348951 6.586293 0.000000 4.501257 4.459564 4.641572 3.732210 2.433818 6.076759 2.775355 1.393992 7.019739 6.647819 2.416808 0.000000 6.818872 4.059391 4.303860 4.794920 6.179524 2.411470 7.080411 6.942163 1.399451 2.804713 8.443236 8.322645 0.000000 5.940788 4.055005 5.031746 4.398212 5.749729 2.409994 6.427790 6.705017 2.801667 1.399057 7.788057 8.010763 2.427667 0.000000 3.985949 5.360860 5.690507 4.234204 2.828283 6.789921 2.410831 2.432467 7.778998 7.192280 1.396418 1.399707 8.996902 8.494223 0.000000 6.768898 4.567847 5.188523 5.092148 6.495698 2.779569 7.249310 7.399520 2.421618 2.423883 8.635179 8.755584 1.398945 1.400211 9.311855 0.000000 2.570955 2.437699 3.249276 1.025399 2.078382 2.633444 2.633819 3.338733 3.528748 2.973566 4.016558 4.499032 4.468295 4.043029 4.778481 4.678215 0.000000 4.906097 2.658356 2.656907 2.731707 2.182566 4.423996 3.423266 1.090476 5.257037 5.240229 3.898966 2.145417 6.622822 6.608477 3.409531 7.199408 3.695477 0.000000 6.423702 2.891965 2.464638 3.908131 5.095681 2.162953 6.214785 5.543428 1.096167 3.420392 7.451583 6.897426 2.171689 3.897796 7.750293 3.418883 3.890100 5.052761 0.000000 4.626809 2.898219 4.276632 2.980098 4.120730 2.168739 4.803214 5.015342 3.421428 1.091141 6.064365 6.223505 3.895833 2.159585 6.681268 3.411342 2.959869 5.037918 4.323175 0.000000 2.814768 6.170137 6.728650 4.603319 3.439462 7.173149 2.156839 3.900448 8.173687 7.302894 1.091013 3.410517 9.186365 8.420667 2.164928 9.294837 4.718171 4.989857 8.325367 6.744758 0.000000 5.592138 5.044988 5.049564 4.612406 3.418128 6.764098 3.866280 2.149643 7.652495 7.414396 3.404116 1.090948 9.000727 8.798480 2.158613 9.506805 5.448876 2.455211 7.436483 7.010872 4.311327 0.000000 7.676038 4.917096 4.902454 5.689100 7.038888 3.399924 7.944807 7.750830 2.160404 3.893683 9.292992 9.123824 1.088971 3.414726 9.824795 2.162006 5.340496 7.380775 2.499602 4.984798 10.033947 9.765712 0.000000 6.247545 4.912384 6.010409 5.089551 6.360898 3.399038 6.890712 7.372704 3.890384 2.160134 8.215687 8.615800 3.413271 1.088722 8.996886 2.161333 4.701298 7.360030 4.986515 2.485281 8.761238 9.434893 4.312701 0.000000 4.840383 6.411722 6.686686 5.321092 3.915303 7.871082 3.397982 3.415218 8.855693 8.260195 2.157299 2.162323 10.081323 9.562029 1.087039 10.396112 5.849734 4.299948 8.798803 7.714673 2.495274 2.487488 10.901423 10.038022 0.000000 7.599850 5.657642 6.245049 6.134174 7.531301 3.869607 8.214393 8.473193 3.409296 3.410469 9.604829 9.821366 2.159908 2.160240 10.336916 1.090039 5.653961 8.288591 4.319905 4.309160 10.213318 10.587603 2.489531 2.486948 11.418570 0.000000 0.8601776 0.2415779 0.2000423 -9.95765 -9.94302 -9.93401 -9.92937 -9.92851 -9.92777 -9.92734 -9.91303 -9.90691 -9.90630 -9.90286 -9.19572 -7.83167 -7.02076 -7.00758 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71452 -88.22986 -18.73634 -14.02759 -9.96386 -9.95765 -9.94302 -9.93401 -9.92937 -9.92851 -9.92777 -9.92734 -9.91303 -9.90691 -9.90630 -9.90286 -9.19572 -7.83167 -7.02076 -7.00758 -7.00731 -5.85279 -5.85013 -5.84155 -1.00751 -0.87172 -0.82338 -0.81124 -0.76909 -0.73159 -0.70510 -0.68320 -0.66944 -0.63557 -0.57774 -0.57209 -0.55128 -0.54423 -0.50567 -0.48863 -0.46464 -0.44339 -0.43500 -0.42507 -0.41304 -0.40887 -0.40031 -0.39740 -0.38808 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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 24 H 1S 2S 25 H 1S 2S 26 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 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 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97429 1.00997 1.08521 0.92782 1.79958 1.78698 1.80252 0.22717 0.22804 0.22762 0.88741 0.72902 0.91769 0.87071 0.60908 0.96790 0.74115 1.22716 0.97990 1.00330 1.15557 0.71292 1.79461 1.79426 1.80477 0.20996 0.21060 0.20816 0.67168 0.65993 0.79838 0.37227 0.36758 0.37750 1.13255 0.85911 0.95707 1.03562 1.19846 1.13983 1.05677 0.48257 0.42614 0.34688 1.15921 0.83101 0.80502 0.86993 0.93978 0.95689 1.19722 0.22821 0.30510 0.53589 1.17437 0.81404 0.76723 0.23592 0.82310 0.94146 0.81494 -0.10585 -0.27841 0.17251 1.17431 0.81389 0.74596 0.56933 0.87357 0.84755 0.92170 0.01713 0.14811 0.09626 1.17430 0.81396 0.74442 0.65042 0.93049 0.80044 0.88494 0.13248 -0.05499 0.27074 1.17430 0.81412 0.75046 0.52393 0.92982 0.91757 0.79985 0.06264 0.10972 0.24922 1.17436 0.81405 0.75364 0.54126 0.89037 0.83261 0.90149 -0.02667 0.20564 0.17331 1.17436 0.81407 0.75429 0.51039 0.91193 0.81721 0.89765 0.07823 0.11383 0.15149 1.17436 0.81409 0.75500 0.49673 0.90379 0.95007 0.77478 -0.01478 0.12630 0.22701 1.17439 0.81412 0.75580 0.51514 0.92104 0.94120 0.75825 0.00659 0.10072 0.23826 1.17439 0.81413 0.75802 0.50911 0.90177 0.81412 0.90194 0.07942 0.12770 0.12264 1.17439 0.81414 0.75806 0.50655 0.89070 0.82614 0.90161 0.00202 0.20316 0.13284 1.17435 0.81419 0.75330 0.50769 0.94231 0.90817 0.78143 0.15631 -0.03966 0.24702 1.17441 0.81414 0.75955 0.51921 0.91878 0.81392 0.88041 0.15219 0.16888 0.02196 0.48096 0.16960 0.51451 0.22576 0.50618 0.20057 0.51442 0.21872 0.51404 0.23498 0.51758 0.25083 0.51711 0.23847 0.51747 0.24032 0.51861 0.24509 0.51738 0.24180 2.2541 1.7376 -1.6381 3.2839 -84.0707 -111.1747 -108.9477 6.2424 1.6235 2.0475 17.3270 -9.7770 -7.5500 6.2424 1.6235 2.0475 43.9400 -30.8402 8.0868 -0.7969 5.3425 10.8090 34.7872 -2.5675 -9.4930 -8.9907 -4689.1872 -1328.5271 -362.1313 240.0021 20.8052 163.3953 130.7111 -94.1497 100.4444 -1063.0362 -971.2322 -295.6186 -16.8818 -43.2622 46.3900 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 0 241.65249999999986 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611778 0.000000 4.704364 1.653183 0.000000 3.098515 1.945210 3.013387 0.000000 2.810250 2.870192 3.676153 1.415060 0.000000 5.228606 1.902371 2.787375 2.756688 4.114935 0.000000 1.832647 4.031753 4.441079 2.491249 1.423948 5.157059 0.000000 4.122605 3.344204 4.299641 2.462925 1.425520 4.826548 2.429736 0.000000 5.770091 2.821030 2.927137 3.839984 5.158666 1.405072 6.016284 5.989229 0.000000 5.715302 2.885822 4.109387 3.148972 4.498290 1.407921 5.590108 5.107394 2.473226 0.000000 2.793112 5.195687 5.537798 3.782372 2.481306 6.486177 1.405069 2.829463 7.370161 6.892103 0.000000 4.631876 4.662572 5.402220 3.754536 2.466310 6.217210 2.799265 1.407143 7.338274 6.503085 2.446442 0.000000 6.695418 4.148527 4.329539 4.939727 6.322226 2.419026 7.132962 7.194039 1.414221 2.842742 8.520960 8.566412 0.000000 6.649967 4.192437 5.196920 4.428302 5.800474 2.420044 6.780947 6.483943 2.841081 1.414837 8.114988 7.868370 2.456537 0.000000 4.112871 5.452339 5.947759 4.275306 2.861177 6.938572 2.430615 2.450847 7.949992 7.286301 1.413498 1.416146 9.162601 8.597974 0.000000 7.090938 4.688689 5.283424 5.178377 6.592828 2.787934 7.466747 7.403456 2.451556 2.453337 8.851580 8.796678 1.414994 1.415795 9.449070 0.000000 2.532648 2.469010 3.155272 1.036475 2.059926 2.774880 2.608029 3.352391 3.597648 3.223841 4.007695 4.523747 4.580322 4.295898 4.790455 4.870596 0.000000 4.981077 3.065112 4.263284 2.671314 2.171551 4.504893 3.421228 1.095247 5.746744 4.689275 3.924451 2.178631 6.923287 6.080522 3.445847 7.062274 3.690081 0.000000 5.741463 2.881273 2.356631 4.102217 5.265662 2.163518 6.016493 6.101740 1.096982 3.450376 7.315480 7.372270 2.208147 3.937298 7.913759 3.462284 3.850954 5.939671 0.000000 5.654331 3.020896 4.510331 2.914722 4.091590 2.182147 5.264816 4.509338 3.459665 1.094502 6.466195 5.865188 3.936982 2.190452 6.723959 3.451575 3.232436 4.024025 4.341212 0.000000 2.904197 6.108520 6.291683 4.657265 3.463534 7.311783 2.168335 3.923282 8.096548 7.739076 1.093950 3.445383 9.204191 8.894804 2.187689 9.564406 4.700252 5.018173 7.995817 7.365649 0.000000 5.726923 5.301732 6.091576 4.628516 3.452688 6.898089 3.894304 2.167401 8.059894 7.128920 3.439571 1.095048 9.294291 8.505694 2.180701 9.488887 5.481790 2.503504 8.102935 6.421284 4.354413 0.000000 7.337745 4.996640 4.878757 5.857353 7.204681 3.415256 7.923135 8.122932 2.176196 3.937920 9.306930 9.471379 1.095183 3.448466 10.009436 2.181395 5.420452 7.890788 2.548897 5.032143 9.930816 10.219257 0.000000 7.261252 5.061046 6.200063 5.079693 6.378034 3.416443 7.352879 6.982716 3.936306 2.175891 8.637970 8.328324 3.448642 1.095236 9.076877 2.182571 4.988578 6.545325 5.032479 2.521631 9.415546 8.918975 4.352894 0.000000 4.967362 6.502429 6.932782 5.369634 3.955576 8.025863 3.422379 3.444470 9.029112 8.366300 2.174328 2.187092 10.251947 9.678263 1.094403 10.542375 5.867360 4.353841 8.961015 7.774542 2.518338 2.521638 11.089530 10.133330 0.000000 7.972051 5.784081 6.331363 6.214690 7.625449 3.883536 8.453762 8.452877 3.442534 3.443821 9.841926 9.841539 2.178148 2.178392 10.474160 1.095602 5.854463 8.108971 4.371923 4.356431 10.520138 10.534606 2.509923 2.510658 11.565468 0.000000 0.8284223 0.2184481 0.2037522 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 38590 LenC2= 6729 LenP2D= 21352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.50D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1449.83612735902 -1449.39450214648 0.441625212537 -1449.94859218307 -0.554090036592 -1450.14812678203 -0.199534598957 -1450.28410139543 -0.135974613398 -1450.29050785684 -0.006406461416 -1450.29498724537 -0.004479388527 -1450.29527483303 -0.000287587663 -1450.29530710493 -0.000032271892 -1450.29530954600 -0.000002441069 -1450.29539805906 -0.000088513063 -1450.29539735070 0.000000708355 -1450.29539831988 -0.000000969177 -1450.29539844482 -0.000000124935 -1450.29539855891 -0.000000114096 -1450.29539856067 -0.000000001758 -1450.29539856078 -0.000000000110 -1450.29539856076 0.000000000019 -1450.29539856074 0.000000000018 -1450.29539856 19 1.446309225281e+03 -5.908384604856e+03 1.766343181329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.86848400e-01 6.83641293e-01 -6.44496367e-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 17 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.024047406 0.041795197 0.000258196 -0.005758455 0.036044695 -0.147340900 -0.007744835 -0.092433508 0.148996482 -0.019332118 0.034416138 0.004728398 0.006185475 -0.000358819 -0.003898958 0.022883569 0.019142526 -0.000352837 -0.013182207 -0.029412783 0.000506655 0.004541452 -0.005247878 0.000564286 -0.003588233 -0.010206925 0.013525996 -0.003300776 0.003634357 -0.011084789 -0.005214142 0.004918969 0.000315744 -0.006990565 -0.009257480 -0.001116860 0.004583023 -0.000687223 0.005719640 0.002145198 0.005731766 -0.006692380 -0.010131214 -0.002644006 -0.000894593 0.010172655 0.004922839 0.000046384 0.003127749 -0.000805788 0.000017557 0.002447850 -0.001246428 0.000863254 -0.002253764 -0.001177248 -0.001012031 -0.002628616 -0.000372750 -0.002495849 -0.000409047 0.002526375 -0.000245641 -0.001083186 -0.002803840 0.000258509 0.002325946 -0.000725644 0.003182517 0.000720148 0.002505689 -0.003417541 -0.005059234 0.000227970 -0.000289861 0.003495921 0.001513797 -0.000141378 0.148996482 0.027947217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1450.33780457596 -1450.33807769594 -0.000273119978 -1450.33768761642 0.000390079520 -1450.33807355557 -0.000385939148 -1450.33810863558 -0.000035080014 -1450.33800289071 0.000105744871 -1450.33800284340 0.000000047315 -1450.33800282356 0.000000019837 -1450.33800301697 -0.000000193412 -1450.33800322595 -0.000000208981 -1450.33800323048 -0.000000004531 -1450.33800323057 -0.000000000083 -1450.33800323057 -0.000000000004 -1450.33800323058 -0.000000000010 -1450.33800323 14 1.444949921736e+03 -5.840358471196e+03 1.733448468643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713084 -88.214741 -18.753103 -14.033719 -9.973246 -9.967108 -9.951568 -9.933681 -9.929178 -9.928140 -9.927783 -9.927343 -9.926241 -9.921281 -9.920583 -9.919886 -9.192001 -7.809722 -7.017560 -7.004110 -7.003849 -5.830729 -5.828512 -5.822440 -0.911299 -0.855028 -0.801802 -0.795187 -0.765787 -0.714635 -0.697772 -0.684368 -0.670085 -0.636361 -0.569263 -0.563985 -0.552132 -0.544841 -0.488238 -0.482738 -0.454782 -0.436393 -0.424049 -0.422437 -0.406803 -0.404874 -0.396089 -0.391456 -0.390659 -0.361817 -0.357073 -0.341146 -0.336288 -0.328751 -0.325348 -0.323297 -0.296861 -0.282734 -0.278530 -0.249564 -0.248631 -0.242840 -0.231545 -0.210360 -0.197648 -0.102928 -0.059180 -0.053575 -0.051376 -0.030400 -0.025186 -0.017699 -0.009341 0.078842 0.082703 0.095613 0.103346 0.111849 0.118078 0.125961 0.127583 0.135762 0.138788 0.146401 0.158038 0.187854 0.196070 0.203956 0.210921 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121.096691 29.119998 22.046916 15.955847 15.956160 15.954138 15.955247 15.956166 15.956240 15.955979 15.954984 15.955066 15.955113 15.956091 15.956268 21.398266 18.401350 20.479574 20.497020 20.497970 17.464886 17.468333 17.476330 2.527654 1.939109 1.687560 2.088029 2.083238 1.865614 1.624785 1.767937 1.972524 2.262436 1.484107 1.515522 1.637544 1.702555 1.287747 1.184916 1.395748 1.626242 1.436426 1.499791 1.453855 1.382883 1.188143 1.584636 1.842150 1.200725 1.507275 1.506975 1.458848 1.571958 1.596846 1.440022 1.838633 1.916308 1.781550 1.370386 1.274565 1.944097 1.517162 2.282874 1.794067 2.313766 1.407220 1.506802 1.594913 1.913052 2.658088 2.589183 2.580284 1.702441 1.559711 1.684574 1.341669 1.409623 1.162579 1.161885 1.206658 1.243024 1.339982 1.343709 1.403737 1.829254 1.045978 0.993831 1.148111 1.232730 1.345422 1.325525 1.297988 1.308121 1.325271 1.576938 1.563942 1.450857 1.518687 1.505218 1.525191 1.474069 1.768987 1.845388 1.715864 1.918639 1.421253 1.633943 1.635501 1.710856 1.692975 1.883496 1.852380 1.910848 1.853190 2.036874 2.044788 1.904259 2.000599 2.234371 1.993433 1.828553 2.039783 1.688757 2.314067 2.799343 2.478740 2.289496 2.332042 2.107641 2.540206 2.504319 2.918070 2.638042 2.259392 2.181163 2.490955 2.736972 2.654945 2.769113 2.783214 2.778894 2.675798 2.791502 2.648095 2.778852 2.619857 2.751285 2.872250 2.860168 2.982390 2.971834 2.826874 2.981201 3.015237 3.053436 2.933615 3.143304 3.106457 3.146939 2.767942 2.685547 2.685167 3.014666 3.027244 2.797770 2.750975 2.697223 3.942939 3.164569 3.044198 4.369332 13.839257 13.874616 13.829862 16.517128 16.579331 16.514845 29.753363 34.870291 57.409702 57.408009 57.407506 57.407213 57.406271 57.405976 57.394320 57.393790 57.396195 57.394630 57.382330 57.381653 80.068635 105.855223 495.336477 561.950930 1.444949921736D+03 PT3646.800S Wed Mar 7 16:22:01 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O N C C C C C C C C C C C C H H H H H H H 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71308 -88.21474 -18.75310 -14.03372 -9.97325 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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 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 24 H 1S 2S 25 H 1S 2S 26 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 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 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97473 1.01012 1.08740 0.93401 1.79946 1.78959 1.79838 0.22748 0.22851 0.22804 0.88190 0.75378 0.86351 0.89774 0.72441 0.89391 0.74127 1.22697 0.98252 1.00221 1.15393 0.81420 1.79457 1.79795 1.79483 0.21073 0.21092 0.20951 0.65544 0.69022 0.67065 0.45024 0.61812 0.26268 1.13287 0.85894 0.97981 1.01936 1.20455 1.21482 0.83183 0.51091 0.52027 0.29697 1.15965 0.83055 0.84685 0.90115 0.94074 0.90950 1.10084 0.19306 0.24743 0.49534 1.17438 0.81406 0.76543 0.29690 0.83420 0.90289 0.83856 -0.08958 -0.11019 0.04979 1.17447 0.81393 0.74673 0.59632 0.82081 0.80633 0.93506 0.05352 0.21332 0.02141 1.17448 0.81390 0.74272 0.71455 0.92001 0.79005 0.82487 0.08995 0.04091 0.17668 1.17437 0.81412 0.75412 0.52393 0.92792 0.88282 0.80631 0.07638 0.14486 0.20498 1.17440 0.81407 0.75513 0.55078 0.88325 0.77294 0.95444 -0.03579 0.19130 0.19057 1.17440 0.81410 0.75630 0.52145 0.90917 0.77922 0.92060 0.05151 0.18327 0.09017 1.17439 0.81410 0.75638 0.51314 0.90092 0.90270 0.81088 0.00997 0.13663 0.19915 1.17442 0.81418 0.75674 0.51821 0.91359 0.89254 0.79897 -0.00622 0.14085 0.21020 1.17443 0.81415 0.75764 0.52238 0.89628 0.77599 0.92728 0.08278 0.19836 0.05811 1.17443 0.81416 0.75787 0.52075 0.88367 0.78018 0.93653 0.00290 0.21300 0.12982 1.17441 0.81420 0.75529 0.52498 0.94101 0.86618 0.79912 0.14837 0.03539 0.17825 1.17444 0.81417 0.75910 0.52723 0.91431 0.77457 0.90731 0.14926 0.22319 -0.02236 0.48579 0.20209 0.51274 0.24344 0.50302 0.19419 0.51117 0.22252 0.51111 0.23338 0.51498 0.25280 0.51434 0.24596 0.51446 0.24847 0.51450 0.24910 0.51476 0.24958 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 Cl S O N C C C C C C C C C C C C H H H H H H H H H H -0.060815 0.713048 -0.570330 -0.625107 0.523567 -0.181912 -0.288126 -0.309805 -0.251093 -0.200182 -0.218274 -0.213475 -0.207399 -0.213304 -0.237193 -0.221225 0.312119 0.243820 0.302793 0.266318 0.255510 0.232225 0.239702 0.237075 0.236401 0.235660 0.00000 4.52268909e-01 1.23465438e-01 -1.29336618e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1496 0.3138 -3.2874 3.4967 -80.7668 -109.3969 -112.2458 5.9918 1.2177 6.1570 20.0363 -8.5938 -11.4426 5.9918 1.2177 6.1570 27.0442 -42.3834 -88.0478 0.4304 9.7773 -20.9644 35.5540 -2.5633 -32.9640 -12.9550 -4769.3307 -1020.7344 -771.8385 278.5006 18.8836 162.1638 -46.6564 -39.7719 -45.0201 -1109.9948 -1018.6290 -308.1121 3.9153 0.6602 75.6395 0 -1450.3380032 3.624E-9 1.44E-5 14.8965338,-6.3892549,-8.5072789,4.4547199,0.9053598,4.5775751 C01 [X(C12H10Cl1N1O1S1)] 0.4522689 0.1234654 -1.2933662 @ -0.000000087 -0.000008692 -0.000003096 0.000053608 -0.000001032 -0.000035419 -0.000001799 0.000006464 0.000020427 -0.000021578 0.000046058 0.000002157 0.000017129 -0.000033382 -0.000006909 -0.000040743 -0.000022945 0.000030534 0.000003516 0.000021638 -0.000003928 -0.000034081 -0.000010095 0.000010055 -0.000012893 -0.000000742 -0.000006394 0.000017782 -0.000001000 -0.000016105 -0.000000487 -0.000016195 -0.000009794 0.000019105 0.000006134 -0.000008823 0.000007459 -0.000002646 -0.000006577 -0.000009992 -0.000000629 -0.000001137 -0.000007868 0.000007398 0.000010593 0.000002157 -0.000002536 0.000006872 0.000011665 0.000002626 0.000007002 -0.000002534 0.000001710 0.000003190 0.000006312 0.000001781 -0.000000054 -0.000005191 0.000003598 0.000003319 0.000000691 0.000003579 0.000000155 -0.000001498 0.000000544 0.000001181 -0.000001491 0.000000585 0.000000224 -0.000000184 -0.000001095 0.000000244 0.000001705 0.000001386 0.000003886 -0.000000703 -0.000002512 -0.000001603 241.65249999999986 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000262355 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.65249999999986 0 1 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18885.inp" -scrdir="/scratch/" chk=000262355-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262355 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 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 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| 0.000102 0.000033 0.049089 0.020834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.112676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.6220512293 196 448 196 65 65 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 26 26 26 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 0 241.65249999999986 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611778 0.000000 4.704364 1.653183 0.000000 3.098515 1.945211 3.013388 0.000000 2.810250 2.870192 3.676154 1.415060 0.000000 5.228607 1.902371 2.787376 2.756689 4.114936 0.000000 1.832646 4.031753 4.441079 2.491248 1.423948 5.157059 0.000000 4.122605 3.344205 4.299641 2.462925 1.425520 4.826549 2.429736 0.000000 5.770091 2.821030 2.927138 3.839985 5.158667 1.405072 6.016284 5.989230 0.000000 5.715303 2.885823 4.109389 3.148973 4.498291 1.407922 5.590108 5.107395 2.473227 0.000000 2.793111 5.195687 5.537798 3.782372 2.481306 6.486177 1.405069 2.829463 7.370161 6.892104 0.000000 4.631876 4.662572 5.402219 3.754536 2.466310 6.217209 2.799265 1.407142 7.338274 6.503085 2.446442 0.000000 6.695418 4.148526 4.329539 4.939727 6.322226 2.419025 7.132962 7.194039 1.414221 2.842743 8.520960 8.566411 0.000000 6.649967 4.192436 5.196920 4.428302 5.800474 2.420044 6.780946 6.483944 2.841081 1.414836 8.114988 7.868369 2.456538 0.000000 4.112871 5.452339 5.947758 4.275306 2.861176 6.938572 2.430616 2.450846 7.949992 7.286301 1.413498 1.416146 9.162600 8.597974 0.000000 7.090938 4.688689 5.283425 5.178378 6.592829 2.787934 7.466747 7.403456 2.451555 2.453337 8.851580 8.796678 1.414994 1.415796 9.449070 0.000000 2.532648 2.469010 3.155273 1.036475 2.059925 2.774881 2.608028 3.352391 3.597649 3.223842 4.007695 4.523747 4.580322 4.295898 4.790455 4.870597 0.000000 4.981078 3.065113 4.263284 2.671315 2.171552 4.504894 3.421228 1.095248 5.746745 4.689275 3.924452 2.178631 6.923287 6.080522 3.445847 7.062275 3.690081 0.000000 5.741464 2.881273 2.356632 4.102218 5.265662 2.163517 6.016493 6.101740 1.096982 3.450377 7.315480 7.372270 2.208147 3.937298 7.913758 3.462284 3.850955 5.939672 0.000000 5.654332 3.020897 4.510332 2.914722 4.091590 2.182147 5.264816 4.509339 3.459665 1.094502 6.466195 5.865188 3.936982 2.190451 6.723959 3.451576 3.232437 4.024025 4.341213 0.000000 2.904197 6.108520 6.291683 4.657265 3.463534 7.311784 2.168336 3.923282 8.096548 7.739077 1.093950 3.445383 9.204191 8.894804 2.187689 9.564407 4.700251 5.018173 7.995817 7.365649 0.000000 5.726923 5.301733 6.091577 4.628516 3.452689 6.898090 3.894305 2.167402 8.059895 7.128921 3.439572 1.095049 9.294291 8.505694 2.180701 9.488888 5.481790 2.503504 8.102935 6.421285 4.354414 0.000000 7.337745 4.996639 4.878757 5.857353 7.204680 3.415256 7.923134 8.122932 2.176196 3.937920 9.306930 9.471378 1.095182 3.448466 10.009435 2.181394 5.420452 7.890788 2.548897 5.032143 9.930816 10.219257 0.000000 7.261252 5.061046 6.200064 5.079693 6.378034 3.416443 7.352879 6.982716 3.936306 2.175891 8.637970 8.328324 3.448643 1.095236 9.076877 2.182572 4.988579 6.545325 5.032479 2.521631 9.415547 8.918975 4.352894 0.000000 4.967362 6.502429 6.932781 5.369634 3.955575 8.025863 3.422379 3.444469 9.029112 8.366300 2.174328 2.187092 10.251946 9.678262 1.094403 10.542375 5.867359 4.353840 8.961014 7.774542 2.518338 2.521638 11.089529 10.133330 0.000000 7.972051 5.784081 6.331363 6.214690 7.625449 3.883536 8.453761 8.452878 3.442534 3.443820 9.841926 9.841539 2.178149 2.178392 10.474159 1.095602 5.854463 8.108971 4.371923 4.356430 10.520138 10.534606 2.509924 2.510657 11.565468 0.000000 C12H10ClNOS 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 0 241.65249999999986 AuxInfo=1/0/N:16,13,14,15,12,9,10,11,8,6,7,5,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s1s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8284222 0.2184481 0.2037522 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= 7750 NPrTT= 38590 LenC2= 6729 LenP2D= 21352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.50D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1449.85573263675 -1448.94616899537 0.909563641378 -1449.59132323448 -0.645154239109 -1448.82470565478 0.766617579700 -1450.32924365656 -1.504538001783 -1450.32999212709 -0.000748470522 -1450.33726784209 -0.007275715007 -1450.33787790623 -0.000610064138 -1450.33790875940 -0.000030853170 -1450.33792942413 -0.000020664726 -1450.33799491778 -0.000065493648 -1450.33714382873 0.000851089048 -1450.33792639996 -0.000782571228 -1450.33802603048 -0.000099630527 -1450.33802877944 -0.000002748955 -1450.33802881158 -0.000000032146 -1450.33802881562 -0.000000004034 -1450.33802881610 -0.000000000484 -1450.33802881616 -0.000000000055 -1450.33802881618 -0.000000000022 -1450.33802882 20 1.444949977032e+03 -5.840358624161e+03 1.733448567083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201005. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 6.82D+02 1.69D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 3.14D+02 4.28D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 1.38D+00 2.25D-01. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 6.64D-04 2.98D-03. 67 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 1.22D-07 3.28D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 9.62D-12 5.80D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 2.33D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 395 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.376 24.639 139.180 3.444 9.470 130.122 477.120 50.821 279.953 32.116 25.414 334.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1269S Wed Mar 7 16:27:26 2018 -100.71307 -88.21475 -18.75311 -14.03370 -9.97324 -9.96710 -9.95158 -9.93368 -9.92918 -9.92814 -9.92778 -9.92734 -9.92624 -9.92128 -9.92058 -9.91988 -9.19199 -7.80973 -7.01755 -7.00410 -7.00384 -5.83074 -5.82852 -5.82245 -0.91130 -0.85502 -0.80181 -0.79518 -0.76578 -0.71464 -0.69777 -0.68437 -0.67008 -0.63636 -0.56926 -0.56398 -0.55213 -0.54484 -0.48824 -0.48274 -0.45478 -0.43639 -0.42405 -0.42244 -0.40680 -0.40487 -0.39609 -0.39146 -0.39066 -0.36182 -0.35707 -0.34114 -0.33629 -0.32875 -0.32535 -0.32330 -0.29686 -0.28273 -0.27853 -0.24956 -0.24863 -0.24284 -0.23154 -0.21036 -0.19764 -0.10293 -0.05918 -0.05357 -0.05138 -0.03040 -0.02518 -0.01770 -0.00935 0.07884 0.08271 0.09561 0.10334 0.11185 0.11808 0.12596 0.12758 0.13576 0.13879 0.14640 0.15804 0.18785 0.19608 0.20396 0.21094 0.22610 0.24000 0.24960 0.25793 0.26347 0.26613 0.27198 0.30345 0.31350 0.31948 0.32419 0.32759 0.32980 0.33981 0.34356 0.34549 0.35189 0.36008 0.36600 0.37073 0.37681 0.38331 0.38700 0.38724 0.39708 0.39938 0.40077 0.40943 0.41372 0.42917 0.43805 0.44505 0.45095 0.47682 0.48098 0.50041 0.52401 0.54623 0.56559 0.57991 0.59068 0.59404 0.60050 0.60163 0.60588 0.62320 0.64847 0.65972 0.66820 0.68070 0.69823 0.70916 0.72986 0.73505 0.76208 0.77335 0.78010 0.82816 0.85552 0.87355 0.89542 0.90849 0.91164 0.93447 0.95225 0.96894 0.98763 0.99829 1.00751 1.02143 1.07619 1.10747 1.11072 1.14263 1.15983 1.18942 1.23480 1.26016 1.27769 1.39601 1.44069 1.46434 1.56120 5.05824 5.11080 5.16046 5.86971 5.90223 5.91610 7.40926 8.82398 22.24916 22.26975 22.51134 22.51761 22.53362 22.56007 22.61830 22.63295 22.64526 22.64773 22.75270 22.75665 31.50764 41.43605 191.65553 217.72746 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 Cl S O N C C C C C C C C C C C C H H H H H H H H H H -0.060781 0.712999 -0.570301 -0.625058 0.523555 -0.182172 -0.288203 -0.309683 -0.250920 -0.200081 -0.218267 -0.213488 -0.207402 -0.213330 -0.237218 -0.221195 0.312118 0.243788 0.302772 0.266303 0.255504 0.232219 0.239716 0.237072 0.236414 0.235640 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 Cl S O N C C C C C C C C C C C C -0.060781 0.712999 -0.570301 -0.312940 0.523555 -0.182172 -0.288203 -0.065895 0.051852 0.066222 0.037237 0.018731 0.032314 0.023741 -0.000804 0.014445 0.00000 4.29300411e-01 -3.27075316e-01 -1.26552108e+00 2.76375921e+02 2.46391064e+01 1.39180024e+02 3.44402605e+00 9.47007192e+00 1.30122220e+02 -7.0618 -2.4046 0.0019 0.0023 0.0028 3.3019 17.6967 27.0627 43.9479 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 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 17.6133 27.0413 43.9462 58.0080 104.6247 138.8845 161.7034 186.7036 205.9150 247.3234 286.0239 318.0734 350.1494 386.0787 402.9881 417.9867 437.0605 475.4004 510.2753 544.0309 571.7236 605.4288 655.4556 660.4424 696.0162 709.2341 754.3953 755.2531 802.0132 826.0490 839.1413 851.0956 855.9973 935.2945 935.9672 976.7321 980.2084 985.9122 1005.6367 1009.6829 1010.2230 1034.4196 1045.9871 1075.2261 1122.0637 1169.2007 1171.6340 1177.2120 1224.4089 1258.3348 1301.0423 1310.1400 1384.3811 1388.6327 1432.1584 1435.8224 1453.2469 1455.9638 1569.2611 1581.1303 1597.3715 1598.6388 3128.7655 3136.3676 3137.6630 3148.0674 3150.8038 3160.2177 3162.6291 3171.3839 3177.5311 3382.6387 7.9726 5.1543 5.8545 6.1108 5.7247 6.6584 6.2660 6.8547 7.8027 7.3041 6.0532 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