Gaussian 09 GINC-KIMIK2032 CBGUSER 000100749 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.61489999999986 0 1 AuxInfo=1/0/N:16,17,18,14,15,13,9,11,7,8,12,10,1,4,6,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:26ClNNN2N2N2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;;;s5;;s4s7;s7;s2s5s8;s4s9;s1s3s7;s2s6;s9;s11;s13;s14;s15s17;s3;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24801.inp" -scrdir="/scratch/" chk=000100749.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100749 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R28 R29 1 2 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 11 13 14 14 15 15 16 16 16 17 17 18 12 3 10 13 12 19 8 11 6 10 13 8 9 12 10 11 14 15 16 17 20 18 21 22 23 24 18 25 26 1.7166 1.373 1.3693 1.3573 1.3834 1.012 1.3054 1.4239 1.3897 1.31 1.3188 1.5018 1.4493 1.3446 1.4213 1.4137 1.3811 1.3856 1.4728 1.3972 1.0835 1.3973 1.0847 1.0945 1.0944 1.0944 1.4058 1.087 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 10 2 2 12 8 6 5 8 8 9 4 4 7 7 7 11 2 2 5 4 4 9 1 1 3 2 2 6 9 9 17 11 11 18 13 13 13 22 22 23 14 14 18 15 15 17 2 2 2 3 3 3 4 5 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 16 16 16 17 17 17 18 18 18 10 13 13 12 19 19 11 10 13 9 12 12 7 10 10 11 14 14 5 8 8 9 15 15 3 7 7 6 16 16 17 20 20 18 21 21 22 23 24 23 24 24 18 25 25 17 26 26 122.4846 131.59 105.9254 118.8072 120.8468 120.3459 104.5166 106.6841 108.1462 103.8939 117.1755 138.9306 113.4459 128.9326 117.6214 104.2445 134.0827 121.6728 110.1196 119.7695 130.1109 113.8992 125.6361 120.4647 112.368 123.4902 124.1418 109.1248 123.448 127.4272 117.7701 122.1523 120.0775 118.2647 121.2321 120.5032 110.6218 110.8485 110.8464 107.9227 107.9194 108.5738 120.9664 119.6172 119.4164 120.8612 119.6642 119.4746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 10 10 13 13 3 3 13 13 3 3 10 10 2 2 19 19 11 11 8 8 10 6 6 5 5 9 9 12 12 8 8 12 12 8 8 9 9 4 4 7 7 7 7 14 14 7 7 11 11 4 4 9 9 2 2 2 6 6 6 9 9 20 20 11 11 21 21 14 14 25 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 3 3 3 3 10 10 10 10 13 13 13 13 12 12 12 12 8 8 11 11 6 10 10 13 13 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 12 19 12 19 5 8 5 8 6 16 6 16 1 7 1 7 7 10 9 15 13 2 8 2 16 4 10 4 10 11 14 11 14 1 3 1 3 2 5 2 5 4 15 4 15 17 20 17 20 18 21 18 21 22 23 24 22 23 24 18 25 18 25 17 26 17 26 15 26 15 26 0.03 179.9328 -179.9455 -0.0426 179.9984 -0.012 -0.0207 179.9689 179.9952 -0.0141 0.0168 -179.9926 179.9586 -0.0302 0.0552 -179.9335 0.0202 179.9423 -0.0101 -179.9858 -0.0056 0.0163 -179.9719 -0.0073 -179.9975 -0.0231 -179.9548 179.9384 0.0067 0.0147 179.999 -179.9332 0.0512 -179.9757 0.0118 -0.0326 179.9549 -179.926 0.0612 -0.0066 179.9807 -0.0041 179.973 -179.9909 -0.0137 -179.9738 0.0115 0.0083 179.9936 179.9834 -0.0083 0.0091 -179.9826 -179.9946 -60.315 60.3313 -0.0057 119.6739 -119.6798 0.0011 179.9962 -179.9846 0.0106 0.0001 179.9962 179.9919 -0.012 -0.0053 179.9985 179.9995 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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= 8256 NPrTT= 42596 LenC2= 7329 LenP2D= 24503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01125 0.01455 0.01684 0.01687 0.01783 0.01873 0.01915 0.01916 0.01978 0.01997 0.02055 0.02076 0.02087 0.02097 0.02153 0.02204 0.02225 0.02244 0.02306 0.02402 0.02484 0.07105 0.07735 0.14030 0.16000 0.16000 0.16000 0.16000 0.16008 0.16052 0.16083 0.19169 0.22014 0.22634 0.23768 0.24562 0.25000 0.25000 0.25000 0.25000 0.25065 0.25232 0.28654 0.29356 0.31907 0.34308 0.34311 0.34372 0.35168 0.35187 0.35445 0.35595 0.35642 0.37608 0.38602 0.40482 0.41217 0.42854 0.42903 0.43958 0.45393 0.45653 0.45928 0.47403 0.47773 0.48977 0.49974 0.51819 0.55148 0.58770 0.61613 0.63571 RFO step: Lambda=-6.62890419D-06. 1 2 0.00099352 0.00000057 0.00000029 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.41572 2.63255 2.67968 2.64039 2.61701 1.92822 2.53090 2.69746 2.68753 2.56836 2.56273 2.82974 2.75242 2.59660 2.72614 2.73092 2.66879 2.66279 2.82091 2.67231 2.06824 2.67061 2.06728 2.08024 2.09269 2.09270 2.68761 2.07025 2.07059 2.16357 2.24437 1.87525 2.07657 2.05709 2.14952 1.83738 1.87228 1.90416 1.82492 2.09109 2.36718 1.96976 2.25593 2.05750 1.82692 2.35381 2.10245 1.88987 2.04549 2.34783 1.96581 2.20691 2.11047 1.95876 2.19228 2.13215 1.88322 2.17665 2.22332 2.06277 2.12044 2.09998 2.06139 2.09509 2.12671 1.88446 1.96129 1.96132 1.87954 1.87952 1.89426 2.11485 2.08489 2.08344 2.11444 2.08657 2.08218 0.00009 3.14081 -3.14157 -0.00085 3.14154 -0.00004 0.00001 -3.14158 -3.14153 0.00003 0.00000 3.14156 3.14157 -0.00019 0.00090 -3.14086 0.00009 -3.14151 -0.00004 3.14152 0.00001 -0.00001 3.14157 -0.00001 -3.14157 -0.00012 3.14149 3.14141 -0.00017 0.00009 -3.14149 -3.14143 0.00018 -3.14155 0.00023 -0.00004 -3.14145 -3.14150 0.00010 0.00008 -3.14151 -0.00004 -3.14159 3.14154 -0.00001 -3.14159 0.00000 0.00002 -3.14157 -3.14155 0.00002 0.00000 3.14157 -3.14156 -1.07127 1.07134 0.00000 2.07028 -2.07029 -0.00001 3.14157 3.14158 -0.00002 0.00001 -3.14158 -3.14157 0.00003 0.00000 3.14159 -3.14159 0.00000 0.00026 0.00051 -0.00005 -0.00114 -0.00043 -0.00015 0.00010 -0.00045 -0.00059 -0.00074 -0.00040 -0.00005 -0.00010 -0.00022 -0.00020 0.00005 -0.00021 -0.00006 -0.00012 -0.00019 -0.00006 -0.00011 -0.00005 -0.00010 -0.00009 -0.00009 0.00005 -0.00003 -0.00008 0.00009 0.00020 -0.00029 -0.00019 0.00012 0.00007 -0.00023 -0.00007 -0.00013 -0.00002 -0.00001 0.00003 0.00011 -0.00025 0.00014 -0.00018 0.00011 0.00007 0.00015 -0.00018 0.00004 0.00033 -0.00024 -0.00009 0.00002 -0.00019 0.00016 0.00034 0.00004 -0.00038 0.00000 0.00004 -0.00003 0.00002 -0.00004 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 0.00005 0.00016 -0.00006 -0.00021 -0.00003 0.00019 -0.00009 0.00005 0.00006 -0.00005 -0.00037 0.00000 -0.00003 -0.00007 0.00003 -0.00003 0.00005 -0.00002 -0.00007 -0.00004 -0.00012 -0.00002 0.00003 -0.00006 -0.00006 -0.00004 -0.00002 -0.00001 0.00013 -0.00031 0.00018 -0.00020 -0.00025 0.00046 0.00014 0.00008 0.00004 0.00022 0.00000 -0.00022 -0.00019 0.00008 0.00011 -0.00008 0.00019 -0.00011 -0.00022 -0.00018 0.00040 -0.00009 0.00003 0.00006 -0.00018 0.00004 0.00014 -0.00009 0.00023 -0.00014 0.00003 -0.00009 0.00006 -0.00001 -0.00009 0.00010 -0.00003 0.00003 0.00003 -0.00005 -0.00005 0.00006 0.00007 -0.00002 -0.00005 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00000 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 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 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00116 0.00115 0.00014 -0.00215 -0.00092 -0.00033 0.00030 -0.00112 -0.00120 -0.00107 -0.00064 -0.00029 -0.00018 -0.00036 -0.00041 0.00018 -0.00037 -0.00003 -0.00024 -0.00038 -0.00017 -0.00022 -0.00014 -0.00029 -0.00024 -0.00024 0.00017 -0.00008 -0.00022 0.00055 0.00054 -0.00110 -0.00079 0.00035 0.00044 -0.00087 -0.00011 -0.00055 0.00007 -0.00016 0.00010 0.00043 -0.00096 0.00053 -0.00076 0.00057 0.00019 0.00051 -0.00074 0.00023 0.00114 -0.00087 -0.00027 0.00009 -0.00070 0.00061 0.00124 0.00034 -0.00158 -0.00002 0.00020 -0.00018 0.00012 -0.00030 0.00019 0.00017 0.00009 0.00007 -0.00019 -0.00018 0.00001 0.00005 0.00002 -0.00007 -0.00008 0.00042 -0.00034 -0.00002 0.00002 -0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00009 0.00005 -0.00014 0.00000 -0.00020 -0.00008 0.00009 0.00013 -0.00008 0.00006 -0.00002 0.00006 0.00003 0.00023 0.00013 0.00019 0.00008 -0.00016 -0.00014 -0.00010 -0.00009 0.00008 -0.00008 0.00002 -0.00014 -0.00019 -0.00010 -0.00006 0.00003 0.00005 0.00002 0.00003 0.00000 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00009 0.00005 0.00002 -0.00005 0.00009 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00166 0.00120 0.00031 -0.00221 -0.00113 -0.00036 0.00048 -0.00121 -0.00115 -0.00101 -0.00069 -0.00066 -0.00018 -0.00039 -0.00048 0.00021 -0.00040 0.00002 -0.00026 -0.00045 -0.00021 -0.00033 -0.00016 -0.00026 -0.00030 -0.00030 0.00013 -0.00010 -0.00024 0.00068 0.00024 -0.00092 -0.00099 0.00010 0.00089 -0.00074 -0.00003 -0.00051 0.00029 -0.00016 -0.00012 0.00024 -0.00088 0.00065 -0.00084 0.00075 0.00009 0.00029 -0.00093 0.00064 0.00105 -0.00084 -0.00021 -0.00009 -0.00067 0.00075 0.00116 0.00057 -0.00172 0.00001 0.00011 -0.00012 0.00011 -0.00039 0.00028 0.00014 0.00012 0.00010 -0.00024 -0.00023 0.00008 0.00012 0.00000 -0.00012 -0.00012 0.00047 -0.00035 -0.00003 0.00003 -0.00004 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00009 0.00006 -0.00014 0.00000 -0.00019 -0.00007 0.00009 0.00012 -0.00008 0.00006 -0.00002 0.00006 0.00003 0.00022 0.00012 0.00019 0.00009 -0.00014 -0.00013 -0.00011 -0.00010 0.00007 -0.00009 0.00004 -0.00012 -0.00018 -0.00009 -0.00006 0.00003 0.00004 0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00015 0.00012 0.00002 -0.00011 0.00016 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 3.41738 2.63375 2.67999 2.63818 2.61588 1.92787 2.53138 2.69625 2.68638 2.56735 2.56204 2.82908 2.75223 2.59621 2.72566 2.73113 2.66839 2.66281 2.82065 2.67187 2.06803 2.67028 2.06712 2.07997 2.09240 2.09240 2.68774 2.07015 2.07036 2.16425 2.24460 1.87433 2.07558 2.05719 2.15041 1.83664 1.87225 1.90366 1.82520 2.09092 2.36706 1.97000 2.25504 2.05815 1.82608 2.35457 2.10254 1.89016 2.04456 2.34847 1.96686 2.20607 2.11026 1.95867 2.19161 2.13291 1.88438 2.17721 2.22159 2.06278 2.12054 2.09986 2.06150 2.09469 2.12700 1.88460 1.96140 1.96142 1.87931 1.87929 1.89433 2.11497 2.08490 2.08332 2.11432 2.08704 2.08182 0.00007 3.14084 3.14158 -0.00084 3.14151 -0.00001 -0.00002 -3.14154 -3.14155 0.00005 -0.00002 3.14157 3.14148 -0.00013 0.00076 -3.14086 -0.00009 -3.14158 0.00005 -3.14155 -0.00007 0.00005 3.14155 0.00006 -3.14154 0.00010 -3.14158 -3.14158 -0.00008 -0.00006 3.14156 -3.14155 0.00008 -3.14148 0.00014 -0.00001 -3.14157 3.14150 0.00001 0.00001 -3.14148 0.00001 -3.14158 3.14157 -0.00001 3.14156 -0.00002 0.00000 -3.14157 -3.14157 0.00001 0.00001 -3.14159 -3.14158 -1.07143 1.07146 0.00001 2.07017 -2.07013 0.00000 -3.14158 3.14158 0.00000 0.00000 3.14158 -3.14158 0.00000 -0.00001 -3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001140 0.000171 0.004264 0.000994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.331188e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 11 13 14 14 15 15 16 16 16 17 17 18 12 3 10 13 12 19 8 11 6 10 13 8 9 12 10 11 14 15 16 17 20 18 21 22 23 24 18 25 26 1.8075 1.3931 1.418 1.3972 1.3849 1.0204 1.3393 1.4274 1.4222 1.3591 1.3561 1.4974 1.4565 1.3741 1.4426 1.4451 1.4123 1.4091 1.4928 1.4141 1.0945 1.4132 1.094 1.1008 1.1074 1.1074 1.4222 1.0955 1.0957 -DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 10 2 2 12 8 6 5 8 8 9 4 4 7 7 7 11 2 2 5 4 4 9 1 1 3 2 2 6 9 9 17 11 11 18 13 13 13 22 22 23 14 14 18 15 15 17 2 2 2 3 3 3 4 5 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 16 16 16 17 17 17 18 18 18 10 13 13 12 19 19 11 10 13 9 12 12 7 10 10 11 14 14 5 8 8 9 15 15 3 7 7 6 16 16 17 20 20 18 21 21 22 23 24 23 24 24 18 25 25 17 26 26 123.9636 128.5927 107.4437 118.9788 117.8628 123.1584 105.2739 107.2735 109.1006 104.56 119.8105 135.6295 112.8589 129.255 117.8861 104.6748 134.8634 120.4617 108.2815 117.1978 134.5206 112.6323 126.4467 120.921 112.2286 125.6081 122.1633 107.9007 124.7126 127.3867 118.1881 121.4921 120.3198 118.1088 120.0396 121.8516 107.9719 112.3735 112.3754 107.6899 107.6887 108.5328 121.172 119.4554 119.3726 121.1484 119.5517 119.2999 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 13 13 3 3 13 13 3 3 10 10 2 2 19 19 11 11 8 8 10 6 6 5 5 9 9 12 12 8 8 12 12 8 8 9 9 4 4 7 7 7 7 14 14 7 7 11 11 4 4 9 9 2 2 2 6 6 6 9 9 20 20 11 11 21 21 14 14 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 3 3 3 3 10 10 10 10 13 13 13 13 12 12 12 12 8 8 11 11 6 10 10 13 13 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 12 19 12 19 5 8 5 8 6 16 6 16 1 7 1 7 7 10 9 15 13 2 8 2 16 4 10 4 10 11 14 11 14 1 3 1 3 2 5 2 5 4 15 4 15 17 20 17 20 18 21 18 21 22 23 24 22 23 24 18 25 18 25 17 26 17 26 15 26 15 0.0052 179.9551 180.0014 -0.0487 179.9973 -0.0024 0.0004 -179.9993 -179.9967 0.0016 0.0 179.9983 179.9986 -0.0107 0.0516 -179.9578 0.0054 -179.9953 -0.002 -180.0043 0.0006 -0.0006 179.9989 -0.0004 -179.9986 -0.0068 -180.0061 -180.0103 -0.0097 0.0049 180.0059 -179.9907 0.0102 -179.9976 0.013 -0.0025 -179.9919 180.0051 0.0056 0.0044 -179.9952 -0.0021 -180.0 179.9971 -0.0007 180.0001 0.0 0.0012 -179.9989 -179.9976 0.0013 -0.0001 -180.0012 -179.9982 -61.3794 61.3834 -0.0002 118.6185 -118.6187 -0.0008 -180.0012 179.9993 -0.0011 0.0004 180.0006 -179.9985 0.0017 0.0 -180.0001 180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.61489999999986 AuxInfo=1/0/N:16,17,18,14,15,13,9,11,7,8,12,10,1,4,6,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:26ClNNN2N2N2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;;;s5;;s4s7;s7;s2s5s8;s4s9;s1s3s7;s2s6;s9;s11;s13;s14;s15s17;s3;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.881737 0.000000 2.582246 1.373019 0.000000 5.051675 3.659696 4.110985 0.000000 5.762267 2.196627 3.499095 3.085649 0.000000 6.061589 2.180446 3.529907 4.397358 1.389701 0.000000 2.702274 2.801104 2.410346 2.349408 3.769840 4.595470 0.000000 4.065383 2.414105 2.813463 1.305413 2.476947 3.568838 1.501835 0.000000 3.418306 4.210223 3.837387 2.378465 4.800707 5.824430 1.449280 2.324052 0.000000 4.482902 1.369337 2.404120 2.460921 1.309971 2.166238 2.500989 1.421315 3.660976 0.000000 4.724752 4.516907 4.563024 1.423945 4.419780 5.657408 2.259892 2.159535 1.413664 3.563898 0.000000 1.716636 2.372635 1.383372 3.560281 4.068664 4.502187 1.344644 2.430678 2.616655 2.775636 3.602734 0.000000 5.072395 1.357282 2.490273 4.637268 2.193649 1.318802 4.141745 3.526502 5.524601 2.176518 5.684461 3.688882 0.000000 3.572261 5.400644 4.783742 3.675857 6.172084 7.151197 2.606313 3.698570 1.381103 5.000344 2.440531 3.425578 6.746905 0.000000 5.846545 5.889493 5.937259 2.499349 5.584059 6.890561 3.587453 3.501051 2.429956 4.869093 1.385631 4.911594 7.022247 2.841424 0.000000 5.491399 2.493023 3.087105 6.050178 3.634054 2.503894 5.224800 4.871565 6.663352 3.599534 7.003146 4.458619 1.472842 7.775587 8.368019 0.000000 4.953672 6.585809 6.102761 4.191315 7.045081 8.156944 3.798704 4.597782 2.378623 5.991817 2.774569 4.773263 7.903183 1.397216 2.437968 9.023019 0.000000 5.928183 6.790711 6.585704 3.738877 6.798802 8.045958 4.176505 4.521457 2.764070 5.938893 2.388729 5.377825 8.021726 2.439184 1.397276 9.282248 1.405759 0.000000 2.646117 2.081903 1.012024 5.122345 4.278294 4.027521 3.311228 3.825486 4.686055 3.316535 5.523605 2.086272 2.796715 5.484486 6.884866 2.878038 6.850049 7.450037 0.000000 2.988917 5.611615 4.751329 4.540437 6.720449 7.550518 2.968548 4.310615 2.161972 5.468401 3.433099 3.372234 6.967489 1.083499 3.924834 7.830621 2.154903 3.418614 5.281859 0.000000 6.830564 6.413256 6.655755 2.787164 5.734351 7.102194 4.414248 4.002634 3.421420 5.247942 2.157546 5.758480 7.423975 3.926060 1.084654 8.834384 3.421722 2.160419 7.638607 5.009438 0.000000 6.584236 3.383112 4.147862 6.736771 3.995430 2.659921 6.175798 5.648422 7.593300 4.283572 7.806282 5.503136 2.121943 8.759387 9.142569 1.094482 9.967983 10.137522 3.971739 8.868423 9.517946 0.000000 5.293653 2.827666 3.113100 6.392162 4.218201 3.209255 5.346060 5.175530 6.779487 4.021479 7.239047 4.455467 2.124671 7.807236 8.609880 1.094376 9.091935 9.444368 2.721586 7.773829 9.139541 1.769955 0.000000 5.292979 2.827762 3.113139 6.391523 4.218242 3.209300 5.345662 5.175294 6.778741 4.021442 7.238186 4.455108 2.124686 7.806319 8.608712 1.094429 9.090745 9.443060 2.721082 7.772998 9.138283 1.769962 1.777201 0.000000 5.459613 7.531614 6.932689 5.278128 8.105497 9.186257 4.730511 5.644024 3.367734 7.020256 3.861424 5.565906 8.868027 2.152905 3.415127 9.926226 1.087015 2.158426 7.601482 2.477451 4.309628 10.901849 9.948568 9.947296 0.000000 6.961923 7.844800 7.670752 4.640971 7.725848 9.011718 5.260849 5.533905 3.850720 6.940082 3.376570 6.463411 9.052850 3.416168 2.153290 10.337806 2.158880 1.086807 8.536754 4.305155 2.485728 11.173028 10.510029 10.508578 2.474400 0.000000 0.7436417 0.2831988 0.2053590 -13.99562 -10.04550 -9.98915 -9.98291 -9.95888 -9.94366 -9.93229 -9.92998 -9.92217 -9.91290 -9.90782 -9.90744 -9.90282 -9.24480 -7.07040 -7.05631 -7.05613 -1.06419 -0.98206 -0.90211 -0.88495 -0.81463 -0.80248 -0.78181 -0.75161 -0.70153 -0.69384 -0.67875 -0.64453 -0.63082 -0.61870 -0.57635 -0.54309 -0.53475 -0.51640 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.22401 0.97484 1.00897 1.09885 0.90271 1.80170 1.78411 1.80265 0.22663 0.22819 0.22717 0.91787 0.69351 0.92411 0.91128 0.52422 0.94294 1.15912 0.83095 0.84101 0.66359 1.03771 0.91778 1.16789 0.08482 0.12097 0.39550 1.15902 0.83124 0.81977 0.70045 0.97203 0.90779 1.24931 0.08799 0.13550 0.44339 1.15981 0.83019 0.89257 0.77386 0.91138 1.14418 0.85250 -0.09394 0.24856 0.25839 1.15998 0.82995 0.91062 0.79342 0.83698 1.13256 0.88853 -0.03386 0.25293 0.26331 1.15999 0.83000 0.90779 0.80418 0.99167 0.98516 0.87878 0.13253 0.11884 0.28319 1.17420 0.81377 0.74401 0.38236 0.92682 0.89329 0.84266 -0.17097 -0.18219 0.22888 1.17428 0.81370 0.76427 0.40141 0.92053 0.88423 0.81552 -0.02572 0.22532 0.21155 1.17424 0.81376 0.75364 0.37745 0.90262 0.93416 0.82234 -0.12486 -0.15271 0.21895 1.17420 0.81377 0.78062 0.19145 0.94488 0.81544 0.88810 -0.05512 0.05647 0.20651 1.17435 0.81373 0.76776 0.37666 0.90334 0.90078 0.80162 -0.03528 0.09109 0.22064 1.17426 0.81390 0.74039 0.72029 0.85765 0.86563 0.88100 0.06581 -0.02983 0.23528 1.17425 0.81404 0.77715 0.20118 0.83744 0.89977 0.87650 -0.03814 0.04523 0.20602 1.17431 0.81400 0.75037 0.54430 0.92406 0.95456 0.76718 0.05261 0.19728 0.23638 1.17432 0.81402 0.75277 0.54748 0.92620 0.95982 0.75721 0.01341 0.16985 0.22628 1.17410 0.81434 0.72251 0.70503 0.91276 0.92597 0.93694 0.19942 0.23449 0.16987 1.17437 0.81411 0.75452 0.51752 0.93389 0.92507 0.76354 0.09440 0.02574 0.24676 1.17439 0.81411 0.75633 0.52577 0.94388 0.92060 0.75410 0.12512 -0.02537 0.24412 0.48494 0.16041 0.51987 0.22803 0.51688 0.21424 0.50393 0.20541 0.51081 0.25210 0.51079 0.25218 0.51965 0.24760 0.51949 0.24501 -0.9177 8.5016 -0.0044 8.5510 -92.0093 -114.9251 -111.9784 -20.7822 0.0018 -0.0028 14.2950 -8.6208 -5.6741 -20.7822 0.0018 -0.0028 24.3102 -21.7990 0.0287 30.6053 38.2275 -0.0655 -11.2240 -24.7504 -0.0153 0.0301 -4284.7344 -1749.9641 -122.4584 -243.4522 -0.1152 -79.4344 0.0183 0.0143 0.0099 -1086.6081 -877.6543 -320.6908 0.0046 -0.0230 4.9733 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 0 249.61489999999986 AuxInfo=1/0/N:16,17,18,14,15,13,9,11,7,8,12,10,1,4,6,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:26ClNNN2N2N2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;;;s5;;s4s7;s7;s2s5s8;s4s9;s1s3s7;s2s6;s9;s11;s13;s14;s15s17;s3;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.986240 0.000000 2.660619 1.393087 0.000000 5.200786 3.730320 4.185293 0.000000 5.962791 2.251025 3.586196 3.243758 0.000000 6.212027 2.226254 3.586075 4.564424 1.422177 0.000000 2.836783 2.791805 2.414921 2.365194 3.852387 4.659060 0.000000 4.209632 2.441704 2.858516 1.339295 2.584151 3.673731 1.497432 0.000000 3.496845 4.217280 3.838981 2.390320 4.919224 5.923334 1.456516 2.336737 0.000000 4.654598 1.418027 2.481674 2.513954 1.359117 2.240016 2.518759 1.442609 3.694780 0.000000 4.856114 4.577139 4.624165 1.427434 4.576011 5.813296 2.297028 2.199663 1.445141 3.623220 0.000000 1.807521 2.393305 1.384863 3.630629 4.184190 4.583025 1.374064 2.485181 2.621211 2.856455 3.664893 0.000000 5.172155 1.397234 2.514218 4.782413 2.263610 1.356139 4.178858 3.615951 5.585564 2.269568 5.811451 3.731502 0.000000 3.610101 5.429016 4.795500 3.711025 6.319792 7.272711 2.649152 3.742800 1.412265 5.065793 2.480376 3.435215 6.822389 0.000000 5.973235 5.976942 6.017208 2.532374 5.775703 7.086460 3.646291 3.568396 2.483288 4.955661 1.409088 4.986549 7.182797 2.885186 0.000000 5.558973 2.560485 3.119347 6.206203 3.720507 2.554570 5.269828 4.973794 6.722061 3.714495 7.135118 4.496903 1.492760 7.839412 8.530779 0.000000 5.001024 6.637397 6.136579 4.231517 7.218947 8.311641 3.853657 4.656704 2.425077 6.072232 2.812885 4.803576 8.010233 1.414127 2.469658 9.118275 0.000000 6.014469 6.865464 6.645939 3.778691 6.990555 8.231840 4.236180 4.588700 2.817527 6.027197 2.420576 5.432716 8.163958 2.470728 1.413227 9.419113 1.422220 0.000000 2.751463 2.076177 1.020372 5.205632 4.323573 4.020602 3.349996 3.877452 4.721116 3.377272 5.606823 2.122448 2.748106 5.533790 6.987101 2.823556 6.918220 7.538607 0.000000 2.980690 5.624701 4.743089 4.582714 6.854268 7.648067 3.013077 4.354051 2.192534 5.531177 3.482496 3.363066 7.014944 1.094465 3.979562 7.859786 2.181802 3.460895 5.315006 0.000000 6.967575 6.503741 6.740881 2.811932 5.921106 7.305188 4.467298 4.063441 3.473938 5.325640 2.173843 5.837898 7.594344 3.979080 1.093955 9.011387 3.469745 2.196741 7.741328 5.073487 0.000000 6.656782 3.424579 4.174274 6.871732 4.027731 2.656026 6.205122 5.726351 7.640777 4.359751 7.921697 5.536102 2.110491 8.817462 9.292434 1.100813 10.057474 10.265972 3.924355 8.895530 9.681085 0.000000 5.375432 2.930002 3.180037 6.571607 4.333456 3.280530 5.423421 5.306958 6.863354 4.169025 7.395132 4.521991 2.170979 7.892052 8.792843 1.107405 9.205871 9.599714 2.705233 7.822673 9.335634 1.782970 0.000000 5.375512 2.930056 3.180128 6.571658 4.333499 3.280554 5.423537 5.307033 6.863500 4.169085 7.395235 4.522062 2.171004 7.892247 8.792958 1.107407 9.206063 9.599872 2.704840 7.822898 9.335726 1.782959 1.797854 0.000000 5.483914 7.583499 6.963134 5.326794 8.284093 9.341162 4.792575 5.709497 3.420294 7.106878 3.908225 5.593293 8.971084 2.173379 3.452941 10.012316 1.095528 2.179754 7.667912 2.505380 4.366225 10.984636 10.051385 10.051599 0.000000 7.047623 7.932436 7.740779 4.691969 7.933578 9.217007 5.329586 5.612621 3.913033 7.039916 3.416746 6.526309 9.211723 3.453638 2.173764 10.490320 2.179114 1.095711 8.633974 4.352405 2.531058 11.318741 10.679018 10.679178 2.495782 0.000000 0.7083976 0.2741961 0.1979329 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 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 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= 8256 NPrTT= 42596 LenC2= 7294 LenP2D= 24275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1194.40287334483 -1192.60794698386 1.794926360964 -1194.12030525886 -1.512358275002 -1194.72970921901 -0.609403960144 -1194.72808751833 0.001621700674 -1194.75829745242 -0.030209934090 -1194.76027461619 -0.001977163768 -1194.76038623095 -0.000111614753 -1194.76040284806 -0.000016617109 -1194.76040590534 -0.000003057285 -1194.76050625961 -0.000100354267 -1194.76050584425 0.000000415356 -1194.76050651161 -0.000000667359 -1194.76050662729 -0.000000115682 -1194.76050672172 -0.000000094428 -1194.76050672689 -0.000000005167 -1194.76050672730 -0.000000000417 -1194.76050672730 0.000000000003 -1194.76050672732 -0.000000000020 -1194.76050673 19 1.191514810958e+03 -5.492597668673e+03 1.761181217059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.61060915e-01 3.34480664e+00 -1.73960490e-03 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.011698781 0.044873945 -0.000018493 0.009329845 0.019684306 -0.000020098 0.005169528 0.007264843 0.000005291 0.019612824 -0.020607485 0.000023231 -0.012045842 -0.044383487 -0.000020757 -0.020595641 -0.030750855 -0.000008551 -0.001796812 -0.029666570 0.000031322 -0.006689087 0.027190351 -0.000053069 -0.024839065 0.009406710 0.000018754 0.043145935 -0.004647077 0.000079976 -0.002593627 -0.018605181 -0.000011331 -0.012710559 -0.006369388 0.000009538 -0.034330412 0.025760061 0.000000576 0.010214880 0.013638560 -0.000015588 0.009153475 -0.012472173 -0.000008000 -0.004873160 0.003162900 -0.000034224 0.010650019 0.004729564 -0.000002748 0.008604797 -0.001319342 0.000003984 -0.008488864 0.002383440 -0.000005791 -0.001188485 0.007163301 0.000009092 -0.001747011 -0.006421328 0.000004549 -0.001279229 -0.003325987 0.000000455 -0.002331333 0.006141360 0.006415117 -0.002322250 0.006124075 -0.006393879 0.004801746 0.003286766 -0.000001249 0.005449547 -0.002241310 -0.000008107 0.044873945 0.013798466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1194.78071338377 -1194.78077171593 -0.000058332157 -1194.78075398592 0.000017730003 -1194.78078412043 -0.000030134503 -1194.78078513280 -0.000001012373 -1194.78078516262 -0.000000029817 -1194.78078518502 -0.000000022404 -1194.78078518707 -0.000000002049 -1194.78078518728 -0.000000000211 -1194.78078518738 -0.000000000100 -1194.78078518735 0.000000000031 -1194.78078519 11 1.190130282132e+03 -5.440424249199e+03 1.735988354013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.763428 -14.139724 -14.139016 -14.035683 -14.030186 -14.001964 -10.055255 -9.998708 -9.996601 -9.968768 -9.952907 -9.941572 -9.936723 -9.928217 -9.919259 -9.913764 -9.913214 -9.910000 -9.242133 -7.068366 -7.053756 -7.053715 -1.041954 -0.961917 -0.891807 -0.862254 -0.801482 -0.792328 -0.771703 -0.748312 -0.698024 -0.688292 -0.673990 -0.636675 -0.622174 -0.618532 -0.569378 -0.540168 -0.527827 -0.511308 -0.492380 -0.478877 -0.462453 -0.450628 -0.428672 -0.419592 -0.415741 -0.394433 -0.393207 -0.389733 -0.387556 -0.379363 -0.373494 -0.334914 -0.333269 -0.327010 -0.312882 -0.312388 -0.282685 -0.270846 -0.259856 -0.254002 -0.224844 -0.216363 -0.211861 -0.204441 -0.108452 -0.076335 -0.075301 -0.035342 -0.023596 -0.009089 -0.005239 0.047199 0.064230 0.075562 0.086624 0.097512 0.109584 0.111695 0.113291 0.121587 0.131581 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22.640926 22.672749 22.694493 22.728336 22.785071 31.365903 31.436116 31.487306 31.527591 31.566422 217.721154 137.016822 22.044406 22.045697 22.047478 22.047252 22.046533 15.956237 15.954730 15.952343 15.951977 15.951647 15.955675 15.952846 15.952429 15.954972 15.956139 15.956242 15.954567 21.398570 20.478914 20.498567 20.498044 1.926834 1.914919 1.760618 2.354522 2.631983 1.807721 1.620119 1.914374 1.587679 1.685464 1.772439 1.993938 1.772674 1.749852 1.531847 1.623746 1.631910 1.718725 1.611403 1.259430 1.790607 1.528357 1.527108 1.080915 1.595537 1.467978 1.218546 1.273565 1.304084 1.167948 1.655164 1.947444 2.211588 1.484927 1.153638 1.622338 1.764584 1.905865 1.365964 1.481386 2.045164 2.100550 1.461404 1.468194 1.864571 2.836076 1.697313 1.902978 1.753994 1.814285 1.737253 2.317986 1.867870 2.167689 1.602393 1.929587 1.397714 1.626870 1.851451 1.356655 1.211400 1.498788 1.395362 1.203288 1.510280 1.027726 1.702691 1.579328 2.019449 1.372492 1.692980 1.175564 1.229345 1.888378 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1.190130282132D+03 PT901.300S 2017-07-25T07:11:01.000+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 24 25 26 Cl N N N N N C C C C C C C C C C C C H H H H H H H H 0.062418 -0.219355 -0.306476 0.022517 -0.034425 -0.092135 0.347159 -0.185086 0.280418 0.183672 -0.014698 -0.324381 0.206552 -0.415066 -0.341370 -0.795411 -0.249921 -0.233064 0.354649 0.252105 0.268877 0.290661 0.237089 0.237023 0.232745 0.235503 0.00000 -14.00196 -10.05526 -9.99871 -9.99660 -9.96877 -9.95291 -9.94157 -9.93672 -9.92822 -9.91926 -9.91376 -9.91321 -9.91000 -9.24213 -7.06837 -7.05376 -7.05371 -1.04195 -0.96192 -0.89181 -0.86225 -0.80148 -0.79233 -0.77170 -0.74831 -0.69802 -0.68829 -0.67399 -0.63667 -0.62217 -0.61853 -0.56938 -0.54017 -0.52783 -0.51131 -0.49238 -0.47888 -0.46245 -0.45063 -0.42867 -0.41959 -0.41574 -0.39443 -0.39321 -0.38973 -0.38756 -0.37936 -0.37349 -0.33491 -0.33327 -0.32701 -0.31288 -0.31239 -0.28269 -0.27085 -0.25986 -0.25400 -0.22484 -0.21636 -0.21186 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.76343 -14.13972 -14.13902 -14.03568 -14.03019 -14.00196 -10.05526 -9.99871 -9.99660 -9.96877 -9.95291 -9.94157 -9.93672 -9.92822 -9.91926 -9.91376 -9.91321 -9.91000 -9.24213 -7.06837 -7.05376 -7.05371 -1.04195 -0.96192 -0.89181 -0.86225 -0.80148 -0.79233 -0.77170 -0.74831 -0.69802 -0.68829 -0.67399 -0.63667 -0.62217 -0.61853 -0.56938 -0.54017 -0.52783 -0.51131 -0.49238 -0.47888 -0.46245 -0.45063 -0.42867 -0.41959 -0.41574 -0.39443 -0.39321 -0.38973 -0.38756 -0.37936 -0.37349 -0.33491 -0.33327 -0.32701 -0.31288 -0.31239 -0.28269 -0.27085 -0.25986 -0.25400 -0.22484 -0.21636 -0.21186 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74386 1.22398 0.97523 1.00913 1.10102 0.90930 1.80162 1.78244 1.80282 0.22698 0.22881 0.22740 0.91275 0.66575 0.92325 0.92826 0.55990 0.95736 1.15925 0.83092 0.83873 0.70885 1.01198 0.89800 1.15714 0.12012 0.13790 0.40673 1.15907 0.83122 0.82196 0.71281 0.97365 0.90031 1.23498 0.08080 0.13851 0.43943 1.15987 0.83016 0.89408 0.79030 0.90020 1.13161 0.85127 -0.07902 0.26175 0.26930 1.16015 0.82983 0.91966 0.82673 0.81223 1.10169 0.88424 -0.02230 0.26882 0.27892 1.16013 0.82990 0.91485 0.83641 0.97848 0.95681 0.86894 0.16227 0.11685 0.29331 1.17424 0.81381 0.74441 0.41155 0.92312 0.88007 0.84111 -0.17542 -0.22852 0.23835 1.17433 0.81377 0.76252 0.41450 0.90483 0.87137 0.81835 -0.05292 0.20128 0.21876 1.17430 0.81380 0.75000 0.43404 0.89185 0.92064 0.81288 -0.12737 -0.14126 0.22602 1.17437 0.81383 0.77806 0.28000 0.92492 0.77951 0.86953 -0.06354 0.03646 0.21431 1.17440 0.81380 0.76598 0.40796 0.89657 0.88610 0.79462 -0.03943 0.08956 0.22540 1.17440 0.81393 0.73573 0.77463 0.83795 0.83146 0.86317 0.07123 -0.03658 0.23140 1.17438 0.81413 0.77854 0.23601 0.80827 0.88778 0.86320 -0.04417 0.01826 0.21510 1.17437 0.81403 0.75011 0.56401 0.90992 0.94451 0.76012 0.04931 0.18798 0.24146 1.17437 0.81407 0.75219 0.56188 0.91239 0.95171 0.75439 0.02415 0.15358 0.23231 1.17414 0.81437 0.72057 0.72368 0.90296 0.91797 0.93261 0.19623 0.22541 0.18007 1.17441 0.81415 0.75443 0.52852 0.92515 0.91718 0.75994 0.08909 0.02801 0.25094 1.17443 0.81415 0.75606 0.53904 0.93701 0.91128 0.75011 0.12270 -0.02750 0.24775 0.48179 0.16130 0.51481 0.24005 0.51224 0.22528 0.50115 0.20884 0.50485 0.25771 0.50485 0.25774 0.51551 0.25690 0.51533 0.25462 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 N N N N N C C C C C C C C C C C C H H H H H H H H 0.020147 -0.269624 -0.292757 -0.009503 -0.059973 -0.117961 0.377270 -0.126792 0.245098 0.192547 -0.014972 -0.297315 0.248508 -0.395819 -0.331043 -0.788008 -0.241824 -0.225015 0.356908 0.245141 0.262484 0.290007 0.237446 0.237413 0.227589 0.230048 0.00000 -4.06386230e-01 3.31743190e+00 -3.88424426e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0329 8.4321 -0.0010 8.4951 -91.2114 -115.7970 -113.1089 -21.5993 0.0054 -0.0071 15.4944 -9.0912 -6.4032 -21.5993 0.0054 -0.0071 24.0952 -18.5829 0.1578 31.2103 45.0079 0.0422 -11.5691 -23.9404 0.0499 0.0212 -4392.9066 -1838.1800 -124.9136 -276.3522 -0.0477 -85.3055 0.0063 -0.0905 0.0466 -1126.2422 -911.2317 -335.8635 -0.0286 -0.0204 3.6530 0 -1194.7807852 5.244E-9 3.28E-4 11.5196776,-6.759091,-4.7605866,-16.0585524,0.0040092,-0.0052947 C01 [X(C12H8Cl1N5)] -0.4063862 3.3174319 -0.0003884 @ 0.000136080 0.000232467 -0.000002319 -0.001066228 -0.000409898 0.000000646 0.000436369 0.000801053 -0.000005818 0.000432462 -0.000270460 0.000008077 -0.000027925 0.000770799 0.000002736 0.000225770 0.000178932 -0.000003248 0.000060655 0.000116303 0.000002680 -0.000106895 0.000487478 -0.000007978 0.000311676 0.000300831 -0.000001487 -0.000542804 -0.000835059 -0.000005012 -0.000700850 -0.000035188 0.000000381 -0.000526203 -0.000699885 0.000010006 0.001507696 -0.000194661 0.000002351 -0.000031357 -0.000153656 -0.000002390 0.000032728 0.000033093 0.000000008 -0.000074577 -0.000164761 0.000000654 -0.000147721 0.000156424 -0.000000491 -0.000014634 -0.000232104 -0.000000987 0.000111520 -0.000098182 0.000001907 0.000040991 -0.000061305 -0.000000349 -0.000036584 0.000046548 -0.000000675 0.000072428 0.000082944 0.000000173 -0.000006177 -0.000049839 -0.000067679 -0.000005121 -0.000050357 0.000067448 -0.000023192 -0.000028280 0.000000877 -0.000058108 0.000076765 0.000000488 249.61489999999986 AuxInfo=1/0/N:16,17,18,14,15,13,9,11,7,8,12,10,1,4,6,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:26ClNNN2N2N2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;;;s5;;s4s7;s7;s2s5s8;s4s9;s1s3s7;s2s6;s9;s11;s13;s14;s15s17;s3;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000100749 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H8ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61489999999986 0 1 AuxInfo=1/0/N:16,17,18,14,15,13,9,11,7,8,12,10,1,4,6,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:26ClNNN2N2N2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;;;s5;;s4s7;s7;s2s5s8;s4s9;s1s3s7;s2s6;s9;s11;s13;s14;s15s17;s3;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27820.inp" -scrdir="/scratch/" chk=000100749-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 000100749 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001502 0.000327 0.008007 0.002081 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.398718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1319.5248000238 204 476 204 66 66 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 0 249.61489999999986 AuxInfo=1/0/N:16,17,18,14,15,13,9,11,7,8,12,10,1,4,6,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:26ClNNN2N2N2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;;;s5;;s4s7;s7;s2s5s8;s4s9;s1s3s7;s2s6;s9;s11;s13;s14;s15s17;s3;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.986241 0.000000 2.660619 1.393087 0.000000 5.200786 3.730320 4.185293 0.000000 5.962791 2.251025 3.586196 3.243758 0.000000 6.212028 2.226254 3.586076 4.564424 1.422178 0.000000 2.836783 2.791805 2.414921 2.365195 3.852387 4.659061 0.000000 4.209632 2.441704 2.858516 1.339295 2.584151 3.673731 1.497433 0.000000 3.496845 4.217280 3.838982 2.390320 4.919224 5.923334 1.456516 2.336737 0.000000 4.654598 1.418027 2.481674 2.513955 1.359116 2.240016 2.518760 1.442609 3.694780 0.000000 4.856115 4.577138 4.624165 1.427433 4.576011 5.813295 2.297028 2.199662 1.445141 3.623220 0.000000 1.807521 2.393305 1.384863 3.630629 4.184190 4.583026 1.374064 2.485181 2.621211 2.856456 3.664894 0.000000 5.172155 1.397234 2.514217 4.782413 2.263610 1.356140 4.178858 3.615951 5.585564 2.269568 5.811451 3.731503 0.000000 3.610101 5.429016 4.795500 3.711025 6.319792 7.272711 2.649152 3.742800 1.412265 5.065794 2.480376 3.435216 6.822389 0.000000 5.973235 5.976941 6.017208 2.532373 5.775702 7.086460 3.646290 3.568395 2.483287 4.955661 1.409088 4.986549 7.182796 2.885185 0.000000 5.558972 2.560486 3.119347 6.206203 3.720507 2.554571 5.269828 4.973794 6.722061 3.714495 7.135117 4.496903 1.492760 7.839411 8.530778 0.000000 5.001024 6.637397 6.136579 4.231517 7.218947 8.311641 3.853656 4.656704 2.425076 6.072232 2.812886 4.803575 8.010233 1.414126 2.469658 9.118275 0.000000 6.014470 6.865464 6.645940 3.778692 6.990555 8.231841 4.236180 4.588700 2.817528 6.027198 2.420577 5.432716 8.163959 2.470728 1.413228 9.419114 1.422221 0.000000 2.751463 2.076176 1.020372 5.205631 4.323572 4.020603 3.349995 3.877452 4.721116 3.377272 5.606822 2.122447 2.748105 5.533790 6.987100 2.823556 6.918219 7.538607 0.000000 2.980690 5.624700 4.743089 4.582713 6.854267 7.648067 3.013076 4.354051 2.192534 5.531177 3.482496 3.363065 7.014944 1.094465 3.979561 7.859785 2.181801 3.460896 5.315006 0.000000 6.967575 6.503741 6.740881 2.811932 5.921105 7.305188 4.467298 4.063440 3.473938 5.325640 2.173842 5.837898 7.594344 3.979080 1.093955 9.011386 3.469745 2.196741 7.741326 5.073487 0.000000 6.656783 3.424579 4.174273 6.871732 4.027732 2.656026 6.205123 5.726352 7.640777 4.359751 7.921697 5.536102 2.110492 8.817463 9.292434 1.100813 10.057473 10.265973 3.924355 8.895530 9.681084 0.000000 5.375433 2.930002 3.180037 6.571607 4.333457 3.280531 5.423422 5.306959 6.863354 4.169026 7.395133 4.521991 2.170979 7.892053 8.792843 1.107405 9.205871 9.599715 2.705234 7.822673 9.335634 1.782971 0.000000 5.375512 2.930056 3.180128 6.571658 4.333500 3.280555 5.423537 5.307034 6.863500 4.169085 7.395235 4.522063 2.171004 7.892247 8.792958 1.107407 9.206062 9.599872 2.704841 7.822898 9.335725 1.782959 1.797855 0.000000 5.483914 7.583498 6.963134 5.326794 8.284093 9.341162 4.792575 5.709497 3.420294 7.106878 3.908225 5.593292 8.971084 2.173379 3.452941 10.012316 1.095528 2.179754 7.667912 2.505380 4.366225 10.984636 10.051386 10.051599 0.000000 7.047623 7.932436 7.740779 4.691969 7.933578 9.217007 5.329586 5.612620 3.913033 7.039916 3.416746 6.526309 9.211722 3.453638 2.173764 10.490320 2.179114 1.095710 8.633973 4.352405 2.531058 11.318741 10.679019 10.679178 2.495782 0.000000 C12H8ClN5 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 0 249.61489999999986 AuxInfo=1/0/N:16,17,18,14,15,13,9,11,7,8,12,10,1,4,6,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:26ClNNN2N2N2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;;;s5;;s4s7;s7;s2s5s8;s4s9;s1s3s7;s2s6;s9;s11;s13;s14;s15s17;s3;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7083975 0.2741961 0.1979329 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= 8256 NPrTT= 42596 LenC2= 7294 LenP2D= 24275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1194.42956386418 -1192.52088444497 1.908679419212 -1194.07574133707 -1.554856892099 -1194.75373057926 -0.677989242191 -1194.74132942343 0.012401155831 -1194.77639240091 -0.035062977479 -1194.78042578283 -0.004033381917 -1194.78064649707 -0.000220714242 -1194.78067230022 -0.000025803150 -1194.78067906684 -0.000006766622 -1194.78077382368 -0.000094756837 -1194.78077331103 0.000000512644 -1194.78077412855 -0.000000817514 -1194.78077424009 -0.000000111543 -1194.78077430690 -0.000000066805 -1194.78077431563 -0.000000008738 -1194.78077431678 -0.000000001150 -1194.78077431680 -0.000000000020 -1194.78077431683 -0.000000000029 -1194.78077432 19 1.190130289661e+03 -5.440424127275e+03 1.735988263273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 402653184 MDV= 183882450 LenX= 183882450 LenY= 183840393 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= 20910 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939962. 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= 20910 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= 1.12D-14 1.23D-09 XBig12= 1.16D+03 2.12D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.12D-14 1.23D-09 XBig12= 2.87D+02 2.74D+00. 78 vectors produced by pass 2 Test12= 1.12D-14 1.23D-09 XBig12= 2.31D+00 2.22D-01. 78 vectors produced by pass 3 Test12= 1.12D-14 1.23D-09 XBig12= 1.80D-03 4.55D-03. 71 vectors produced by pass 4 Test12= 1.12D-14 1.23D-09 XBig12= 7.20D-07 9.29D-05. 20 vectors produced by pass 5 Test12= 1.12D-14 1.23D-09 XBig12= 1.11D-10 1.04D-06. 2 vectors produced by pass 6 Test12= 1.12D-14 1.23D-09 XBig12= 1.66D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 405 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.436 8.888 193.159 0.012 0.000 70.395 677.246 55.098 490.326 0.024 -0.004 110.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1524.500S 2017-07-25T07:18:21.000+02:00 -100.76343 -14.13972 -14.13902 -14.03568 -14.03019 -14.00196 -10.05526 -9.99871 -9.99660 -9.96877 -9.95291 -9.94157 -9.93672 -9.92822 -9.91926 -9.91376 -9.91322 -9.91000 -9.24214 -7.06837 -7.05376 -7.05372 -1.04195 -0.96192 -0.89181 -0.86226 -0.80148 -0.79233 -0.77170 -0.74831 -0.69802 -0.68829 -0.67399 -0.63668 -0.62217 -0.61853 -0.56938 -0.54017 -0.52783 -0.51131 -0.49238 -0.47888 -0.46245 -0.45063 -0.42867 -0.41959 -0.41574 -0.39443 -0.39321 -0.38973 -0.38756 -0.37936 -0.37349 -0.33491 -0.33327 -0.32701 -0.31288 -0.31239 -0.28269 -0.27085 -0.25986 -0.25400 -0.22484 -0.21636 -0.21186 -0.20444 -0.10845 -0.07634 -0.07530 -0.03534 -0.02360 -0.00909 -0.00524 0.04720 0.06423 0.07556 0.08662 0.09751 0.10958 0.11170 0.11329 0.12159 0.13158 0.13475 0.14634 0.15093 0.15105 0.16414 0.17532 0.18834 0.19969 0.21141 0.21947 0.22166 0.23715 0.24376 0.25343 0.26019 0.26562 0.27393 0.27910 0.28788 0.29115 0.29174 0.30902 0.32133 0.32968 0.33495 0.34301 0.35094 0.35718 0.36254 0.37063 0.37708 0.38431 0.39123 0.39358 0.39749 0.40156 0.40179 0.40656 0.42764 0.44219 0.45075 0.46223 0.46246 0.46474 0.47614 0.50981 0.51313 0.51527 0.53030 0.53441 0.56589 0.56594 0.59355 0.60116 0.60762 0.61198 0.61828 0.62539 0.65698 0.66033 0.66455 0.68564 0.69161 0.70492 0.71189 0.71508 0.75166 0.78296 0.80406 0.81061 0.82978 0.84597 0.87793 0.90166 0.90939 0.94012 0.95271 0.96926 0.98646 1.01045 1.02364 1.02458 1.06818 1.07592 1.09888 1.11784 1.13631 1.15463 1.18720 1.21314 1.22380 1.27503 1.27938 1.31743 1.39735 1.44159 1.45871 1.48671 1.52136 5.82292 5.85775 5.87439 8.81218 22.27447 22.42097 22.45224 22.51319 22.55821 22.57431 22.58940 22.64093 22.67275 22.69449 22.72834 22.78507 31.36590 31.43612 31.48731 31.52759 31.56642 217.72115 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 N N N N N C C C C C C C C C C C C H H H H H H H H 0.020167 -0.269624 -0.292750 -0.009504 -0.059976 -0.117959 0.377221 -0.126737 0.245027 0.192522 -0.014900 -0.297338 0.248519 -0.395807 -0.331046 -0.787999 -0.241817 -0.225021 0.356906 0.245147 0.262482 0.290005 0.237439 0.237407 0.227587 0.230049 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N N N N C C C C C C C C C C C C 0.020167 -0.269624 0.064156 -0.009504 -0.059976 -0.117959 0.377221 -0.126737 0.245027 0.192522 -0.014900 -0.297338 0.248519 -0.150659 -0.068564 -0.023149 -0.014230 0.005028 0.00000 4.58465874e-01 3.31064013e+00 3.88413358e-04 3.21435715e+02 8.88826780e+00 1.93158589e+02 1.21878118e-02 -1.85027351e-04 7.03949276e+01 0.0015 0.0016 0.0024 3.7440 5.7667 6.9954 53.4484 90.7752 97.0405 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 53.4239 90.7743 97.0389 132.5204 142.1059 150.6710 163.3172 248.8981 263.1484 278.4610 281.9591 308.7695 320.0483 359.7465 367.3614 446.5446 455.2921 511.1302 524.9270 568.6157 577.9666 615.7032 639.3397 668.2527 668.4244 677.2983 728.3134 759.0545 772.0406 774.4863 805.9855 853.7969 877.8358 926.5019 952.3417 955.6376 984.2201 987.3895 1010.8166 1020.0032 1047.1937 1089.1105 1111.4546 1163.2117 1167.9133 1195.3038 1205.5123 1240.5912 1271.5905 1302.5294 1371.4196 1385.5092 1399.1036 1409.7847 1431.7893 1450.3256 1463.0884 1471.6179 1471.7693 1516.0937 1562.3304 1585.2934 1623.0279 1651.2250 2971.5982 3045.3278 3117.3972 3132.1219 3146.5985 3161.8366 3172.4065 3573.3309 4.7597 4.4252 6.7857 7.3464 1.5773 1.9628 4.8738 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