Gaussian 09 GINC-KIMIK2069 CBGUSER 000183324 EM64L-G09RevD.01 15-Oct-2017 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 261.62559999999985 0 1 AuxInfo=1/0/N:9,17,18,16,13,14,10,11,7,8,19,12,15,1,2,5,6,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClNNN2N2N2CC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s4s5;s10;s11;s3s4s6;s13s14;s3;s3;s1s5s6;s7;s2;s9;s9;s9;s10;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30154.inp" -scrdir="/scratch/" chk=000183324.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 000183324 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 16 17 17 17 18 18 18 19 7 12 21 15 17 18 12 15 12 19 15 19 8 9 20 10 11 22 23 24 13 25 14 26 16 27 16 28 29 30 31 32 33 34 35 1.7208 1.4927 1.3735 1.0217 1.3813 1.482 1.4825 1.3843 1.3897 1.4043 1.3578 1.4022 1.3599 1.5212 1.5299 1.1297 1.4004 1.4039 1.0978 1.0984 1.0963 1.3987 1.0885 1.3966 1.0919 1.3977 1.0887 1.3992 1.0888 1.0884 1.103 1.1079 1.102 1.1025 1.1015 1.1104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 7 12 15 15 17 12 12 15 2 2 2 8 8 9 7 7 10 7 7 7 22 22 23 8 8 13 8 8 14 2 2 4 10 10 16 11 11 16 3 3 4 13 13 14 3 3 3 30 30 31 3 3 3 33 33 34 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 12 21 21 17 18 18 15 19 19 8 9 20 9 20 20 10 11 11 22 23 24 23 24 24 13 25 25 14 26 26 4 5 5 16 27 27 16 28 28 4 6 6 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 5 6 6 122.866 117.8189 118.0894 119.5843 119.5801 115.7154 115.8536 114.632 115.1656 108.6015 108.5167 108.5211 113.6861 109.0998 108.3029 122.1436 118.2681 119.5772 110.5118 111.0826 113.1177 107.5209 107.2526 107.0981 120.1055 120.4211 119.4733 120.1761 119.8286 119.9892 120.2396 115.6932 124.0319 120.1974 119.8112 119.9911 120.1088 119.8988 119.9918 118.5634 117.9129 123.3796 119.8296 120.1091 120.0608 112.1845 110.3616 109.6039 107.6731 109.0959 107.8034 112.2312 109.5776 110.3991 109.3477 107.4468 107.7147 116.6704 116.4286 126.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 12 21 21 21 7 7 21 21 17 17 18 18 15 15 15 18 18 18 15 15 15 17 17 17 15 15 12 12 19 19 12 12 19 19 15 15 2 2 9 9 20 20 2 2 2 8 8 8 20 20 20 7 7 11 11 7 7 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 7 7 7 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 12 12 15 15 12 12 19 19 15 15 19 19 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 8 9 20 8 9 20 4 5 4 5 4 6 4 6 30 31 32 30 31 32 33 34 35 33 34 35 2 5 3 6 2 4 1 6 3 4 1 5 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 13 25 13 25 14 26 14 26 16 27 16 27 16 28 16 28 14 29 14 29 13 29 13 29 93.7593 -142.2035 -24.7212 -73.3355 50.7017 168.184 7.76 -174.3149 174.8219 -7.253 15.9572 -168.2575 169.5907 -14.624 79.2913 -40.7781 -159.3578 -75.3245 164.6061 46.0264 -81.7161 156.6004 38.1229 72.9009 -48.7827 -167.2601 177.7043 -0.0394 173.8423 -1.6971 -176.7876 1.0493 179.2655 -0.4282 -173.3299 2.2367 179.187 -1.1187 89.4125 -89.3711 -31.4884 149.728 -152.4731 28.7433 -177.5722 63.1712 -57.3058 -56.6238 -175.8804 63.6427 64.8062 -54.4504 -174.9273 -179.5982 0.3958 -0.83 179.164 179.5814 0.4781 0.7656 -178.3377 0.3395 -179.8456 -179.6545 0.1603 -0.2088 -179.9249 178.893 -0.823 0.2214 179.9603 -179.5931 0.1458 -0.2863 179.9747 179.4295 -0.3095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9951 LenP2D= 31698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.45D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00132 0.00194 0.00404 0.00543 0.00826 0.00943 0.01483 0.01755 0.01872 0.01949 0.02061 0.02063 0.02102 0.02110 0.02111 0.02116 0.02121 0.02138 0.02181 0.02192 0.04156 0.04183 0.05153 0.05461 0.05658 0.05873 0.06392 0.06876 0.07285 0.07354 0.07375 0.07447 0.14171 0.15369 0.15463 0.15879 0.15953 0.15984 0.15999 0.16004 0.16009 0.16019 0.16039 0.16076 0.16159 0.16227 0.16496 0.18462 0.19264 0.20092 0.21937 0.22043 0.22301 0.23361 0.24597 0.25004 0.25033 0.25227 0.25288 0.26029 0.27071 0.27884 0.29629 0.30528 0.31323 0.31725 0.32315 0.32922 0.32989 0.33376 0.33441 0.33481 0.33530 0.33947 0.34034 0.34236 0.34620 0.34871 0.34956 0.34981 0.35206 0.35493 0.36285 0.41737 0.41910 0.42946 0.43765 0.44275 0.45398 0.45706 0.45934 0.46271 0.48313 0.49567 0.50682 0.51202 0.52951 0.55656 RFO step: Lambda=-1.29696966D-08. 1 2 0.00142016 0.00000068 0.00000025 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.44867 2.79956 2.58105 1.93200 2.59374 2.77751 2.78039 2.58151 2.59909 2.63386 2.53664 2.62761 2.53748 2.90330 2.91969 2.09273 2.67623 2.68562 2.08804 2.08444 2.08804 2.67380 2.06857 2.66582 2.07236 2.66857 2.07091 2.67464 2.07067 2.07049 2.09203 2.07607 2.09233 2.09208 2.09187 2.07606 2.16926 2.08872 2.02363 2.12097 2.12111 2.04110 2.01523 1.96931 1.98733 1.90370 1.93305 1.83400 2.01242 1.89654 1.87514 2.14014 2.07408 2.06871 1.93817 1.90373 1.94820 1.88464 1.89572 1.89176 2.10631 2.09734 2.07953 2.11039 2.08036 2.09243 2.08462 2.01660 2.18194 2.10004 2.08900 2.09414 2.09602 2.09196 2.09521 2.07220 2.04947 2.16150 2.08490 2.09938 2.09891 1.92309 1.90214 1.92511 1.91150 1.89162 1.91033 1.92362 1.92260 1.90044 1.89377 1.91115 1.91224 2.01753 2.01467 2.25099 2.52416 -1.52626 0.49348 -0.68028 1.55248 -2.71097 -0.03227 3.11624 -3.11313 0.03538 -0.00104 -3.13896 -3.14120 0.00407 2.11686 0.01905 -2.07858 -1.02610 -3.12392 1.06163 -2.08781 2.10622 0.00885 1.05516 -1.03400 -3.13137 -3.12113 0.01284 3.13271 -0.01282 3.12875 -0.00548 3.13784 -0.00308 -3.13986 0.00561 -3.13795 0.00297 2.27003 -0.89622 0.08267 -3.08357 -2.02280 1.09414 3.03938 0.96441 -1.12555 -1.07170 3.13651 1.04655 1.04539 -1.02958 -3.11954 3.11712 -0.02625 0.00010 3.13993 -3.11900 0.02601 -0.00105 -3.13922 0.00050 3.14044 -3.13934 0.00060 0.00138 -3.14150 3.13953 -0.00335 -0.00018 3.14041 -3.14011 0.00048 -0.00075 -3.14134 -3.14106 0.00154 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00001 -0.00002 0.00002 0.00001 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3.44860 2.79952 2.58105 1.93200 2.59375 2.77749 2.78038 2.58152 2.59912 2.63383 2.53664 2.62760 2.53748 2.90327 2.91972 2.09273 2.67623 2.68562 2.08803 2.08445 2.08803 2.67381 2.06858 2.66582 2.07236 2.66856 2.07091 2.67464 2.07067 2.07049 2.09202 2.07608 2.09234 2.09208 2.09188 2.07606 2.16920 2.08878 2.02362 2.12096 2.12114 2.04108 2.01519 1.96933 1.98735 1.90365 1.93308 1.83411 2.01247 1.89656 1.87499 2.14017 2.07406 2.06870 1.93815 1.90368 1.94824 1.88463 1.89577 1.89174 2.10631 2.09738 2.07949 2.11040 2.08035 2.09243 2.08457 2.01663 2.18196 2.10005 2.08896 2.09417 2.09603 2.09196 2.09520 2.07215 2.04951 2.16151 2.08489 2.09940 2.09889 1.92305 1.90215 1.92514 1.91150 1.89162 1.91031 1.92362 1.92261 1.90044 1.89375 1.91116 1.91224 2.01755 2.01468 2.25095 2.52551 -1.52488 0.49477 -0.67897 1.55383 -2.70972 -0.03209 3.11649 -3.11293 0.03566 -0.00121 -3.13923 -3.14103 0.00413 2.11780 0.01999 -2.07765 -1.02548 -3.12329 1.06226 -2.08815 2.10589 0.00851 1.05513 -1.03402 -3.13139 -3.12107 0.01282 3.13263 -0.01278 3.12873 -0.00543 3.13797 -0.00319 -3.13983 0.00554 -3.13806 0.00310 2.26969 -0.89643 0.08230 -3.08382 -2.02302 1.09405 3.03955 0.96462 -1.12531 -1.07154 3.13672 1.04678 1.04549 -1.02943 -3.11937 3.11717 -0.02618 0.00003 3.13986 -3.11904 0.02588 -0.00095 -3.13923 0.00052 3.14045 -3.13933 0.00060 0.00133 -3.14154 3.13958 -0.00329 -0.00015 3.14040 -3.14007 0.00047 -0.00077 -3.14131 -3.14108 0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.006222 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.742652e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 16 17 17 17 18 18 18 19 7 12 21 15 17 18 12 15 12 19 15 19 8 9 20 10 11 22 23 24 13 25 14 26 16 27 16 28 29 30 31 32 33 34 35 1.825 1.4815 1.3658 1.0224 1.3726 1.4698 1.4713 1.3661 1.3754 1.3938 1.3423 1.3905 1.3428 1.5364 1.545 1.1074 1.4162 1.4212 1.1049 1.103 1.1049 1.4149 1.0946 1.4107 1.0966 1.4121 1.0959 1.4154 1.0957 1.0957 1.1071 1.0986 1.1072 1.1071 1.107 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 7 12 15 15 17 12 12 15 2 2 2 8 8 9 7 7 10 7 7 7 22 22 23 8 8 13 8 8 14 2 2 4 10 10 16 11 11 16 3 3 4 13 13 14 3 3 3 30 30 31 3 3 3 33 33 34 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 12 21 21 17 18 18 15 19 19 8 9 20 9 20 20 10 11 11 22 23 24 23 24 24 13 25 25 14 26 26 4 5 5 16 27 27 16 28 28 4 6 6 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 5 6 6 124.2894 119.675 115.9452 121.5227 121.5308 116.9464 115.4642 112.833 113.8655 109.074 110.7555 105.0806 115.3034 108.6637 107.4376 122.6208 118.8361 118.5285 111.0492 109.0756 111.6235 107.9818 108.6169 108.3896 120.6827 120.1688 119.1484 120.9164 119.1957 119.8876 119.44 115.5429 125.0159 120.3234 119.6909 119.9856 120.093 119.8604 120.0465 118.7284 117.4263 123.8449 119.456 120.2854 120.2585 110.1847 108.9846 110.3007 109.5206 108.3816 109.4539 110.2153 110.1568 108.8873 108.5049 109.5009 109.5631 115.5957 115.4321 128.9722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 12 21 21 21 7 7 21 21 17 17 18 18 15 15 15 18 18 18 15 15 15 17 17 17 15 15 12 12 19 19 12 12 19 19 15 15 2 2 9 9 20 20 2 2 2 8 8 8 20 20 20 7 7 11 11 7 7 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 7 7 7 7 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 12 12 15 15 12 12 19 19 15 15 19 19 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 8 9 20 8 9 20 4 5 4 5 4 6 4 6 30 31 32 30 31 32 33 34 35 33 34 35 2 5 3 6 2 4 1 6 3 4 1 5 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 13 25 13 25 14 26 14 26 16 27 16 27 16 28 16 28 14 29 14 29 13 29 13 144.624 -87.4483 28.2742 -38.9771 88.9506 -155.3269 -1.8488 178.5476 -178.3695 2.0269 -0.0598 -179.849 -179.9774 0.2334 121.2874 1.0912 -119.094 -58.7915 -178.9876 60.8271 -119.6229 120.6775 0.5069 60.4559 -59.2437 -179.4142 -178.8278 0.7355 179.4909 -0.7344 179.2643 -0.3142 179.7852 -0.1764 -179.9009 0.3216 -179.7913 0.1704 130.063 -51.3495 4.7367 -176.6758 -115.8976 62.6898 174.1438 55.2564 -64.4895 -61.4036 179.709 59.9631 59.8966 -58.9908 -178.7367 178.5976 -1.5037 0.006 179.9046 -178.7058 1.49 -0.0599 -179.8641 0.0288 179.9338 -179.8709 0.0341 0.0791 -179.9945 179.882 -0.1917 -0.0102 179.9322 -179.9149 0.0275 -0.0432 -179.9856 -179.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.62559999999985 AuxInfo=1/0/N:9,17,18,16,13,14,10,11,7,8,19,12,15,1,2,5,6,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClNNN2N2N2CC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s4s5;s10;s11;s3s4s6;s13s14;s3;s3;s1s5s6;s7;s2;s9;s9;s9;s10;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.977244 0.000000 5.006917 4.769826 0.000000 4.467135 2.391156 2.382217 0.000000 2.627209 2.351771 4.154555 2.462527 0.000000 2.625513 4.137419 2.384836 2.458022 2.431117 0.000000 6.373890 1.492734 5.119608 2.886024 3.758764 5.140257 0.000000 6.976266 2.447632 5.649827 3.623719 4.448175 5.783822 1.521183 0.000000 7.328725 2.453448 6.393969 4.173678 4.739843 6.331293 1.529905 2.554300 0.000000 7.763326 3.300574 6.997732 4.914738 5.283005 6.921440 2.557686 1.400367 2.972345 0.000000 7.078147 3.252627 5.067421 3.510238 4.765012 5.573729 2.511550 1.403931 3.785224 2.423405 0.000000 3.910646 1.373466 3.615436 1.384272 1.404280 2.766103 2.517910 3.323244 3.674262 4.372766 3.630287 0.000000 8.568358 4.514010 7.730874 5.861424 6.245258 7.747333 3.836102 2.425355 4.342600 1.398705 2.795002 5.416926 0.000000 7.951852 4.477758 6.041030 4.746188 5.812516 6.571324 3.804709 2.427454 4.933209 2.797211 1.396566 4.836728 2.420078 0.000000 3.912207 3.623649 1.381268 1.389748 2.777573 1.402205 4.273840 4.919182 5.535572 6.193561 4.598595 2.350624 7.034130 5.680899 0.000000 8.657930 4.998328 7.319812 5.794940 6.479593 7.597021 4.324717 2.804151 5.159807 2.424167 2.422500 5.613999 1.397705 1.399164 6.817884 0.000000 6.348490 5.040176 1.481964 2.799970 5.079780 3.740628 4.958533 5.471550 6.132423 6.867317 4.821903 4.183147 7.591985 5.809600 2.474941 7.139854 0.000000 5.183703 6.079102 1.482460 3.736619 5.055087 2.788557 6.555954 7.108129 7.791420 8.437906 6.496583 4.824754 9.140892 7.388090 2.475322 8.678072 2.510065 0.000000 1.720762 3.562076 3.590334 2.746388 1.357828 1.359882 4.841390 5.497178 5.914692 6.448471 5.548819 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AuxInfo=1/0/N:9,17,18,16,13,14,10,11,7,8,19,12,15,1,2,5,6,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClNNN2N2N2CC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s4s5;s10;s11;s3s4s6;s13s14;s3;s3;s1s5s6;s7;s2;s9;s9;s9;s10;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.025774 0.000000 5.050226 4.721036 0.000000 4.526053 2.359196 2.364385 0.000000 2.692387 2.334476 4.131388 2.448229 0.000000 2.690391 4.103310 2.361236 2.440353 2.423258 0.000000 6.424457 1.481464 5.090212 2.872358 3.742333 5.114049 0.000000 7.371207 2.458192 6.416688 4.215644 4.715175 6.343214 1.536358 0.000000 7.069424 2.490816 5.491946 3.499859 4.489467 5.697191 1.545035 2.603199 0.000000 8.603882 3.644611 7.617359 5.446471 5.941566 7.632905 2.590724 1.416200 2.969101 0.000000 7.279036 2.941923 6.680100 4.574471 4.801228 6.438735 2.546816 1.421169 3.908943 2.438815 0.000000 3.965449 1.365830 3.579933 1.366076 1.393778 2.738307 2.517960 3.692255 3.323703 4.942942 3.980962 0.000000 9.595126 4.798043 8.829886 6.668954 6.999034 8.785139 3.886262 2.460206 4.383325 1.414913 2.817129 6.104190 0.000000 8.423217 4.286108 8.031688 5.974690 6.057218 7.765944 3.855825 2.463711 5.066572 2.822538 1.410690 5.351654 2.441951 0.000000 3.969333 3.580575 1.372550 1.375379 2.759035 1.390472 4.246186 5.561041 4.784081 6.816872 5.789843 2.318073 8.019077 7.162677 0.000000 9.520380 5.062655 9.017751 6.897776 7.054538 8.849438 4.386102 2.850540 5.263056 2.452283 2.448576 6.280535 1.412144 1.415358 8.174674 0.000000 6.407935 5.009687 1.469792 2.802491 5.071488 3.731244 4.940955 6.219382 5.208965 7.288524 6.603777 4.167789 8.494381 7.911623 2.480662 8.774666 0.000000 5.225034 6.043908 1.471318 3.729567 5.044573 2.782523 6.533108 7.848184 6.913094 9.073054 8.032079 4.799892 10.272948 9.362359 2.482106 10.408024 2.506990 0.000000 1.824955 3.516545 3.545169 2.701126 1.342333 1.342775 4.796370 5.883598 5.461592 7.152613 5.921611 2.279579 8.238750 7.191855 2.290692 8.261905 4.771349 4.123923 0.000000 6.525361 2.067566 4.394702 2.440304 3.953212 4.829435 1.107427 2.162344 2.153833 3.265196 2.844091 2.595818 4.467087 4.167563 3.764353 4.834354 4.066706 5.856102 4.781463 0.000000 4.989079 1.022372 5.584153 3.258852 2.437983 4.620507 2.177081 2.662805 3.042428 3.694310 3.004404 2.032882 4.696737 4.173434 4.350675 4.899443 5.987630 6.832676 3.765244 2.972825 0.000000 8.096235 3.451131 5.994812 4.221710 5.512735 6.538372 2.198718 2.893781 1.104943 2.908203 4.247931 4.267063 4.252507 5.260392 5.487109 5.267306 5.446740 7.429234 6.431952 2.501342 4.032691 0.000000 6.610275 2.695785 4.760245 3.011251 4.211357 5.063870 2.172043 3.532219 1.103040 4.058972 4.710070 3.076580 5.473760 5.971077 4.135179 6.294622 4.530302 6.121874 4.981254 2.464562 3.374930 1.786089 0.000000 7.242209 2.808045 6.338938 4.258066 4.721970 6.235452 2.205954 2.891745 1.104941 2.955440 4.218959 3.788080 4.291252 5.241713 5.503069 5.276288 6.193929 7.716438 5.802997 3.091654 3.000078 1.794801 1.790697 0.000000 8.931536 3.964727 7.750799 5.640066 6.264251 7.875526 2.816216 2.182200 2.580416 1.094641 3.437187 5.221047 2.170022 3.917069 7.009301 3.436806 7.348142 9.212509 7.447623 3.530592 4.071401 2.317110 3.668018 2.413423 0.000000 6.484583 2.711390 5.995531 4.006829 4.152202 5.642987 2.725101 2.177803 4.247752 3.431741 1.096646 3.435486 3.913774 2.175879 5.082873 3.441540 6.066803 7.269782 5.155453 2.787169 2.870139 4.725325 4.842822 4.674473 4.344412 0.000000 10.559644 5.732587 9.755307 7.607639 7.957396 9.762530 4.765451 3.448642 4.998096 2.176923 3.912994 7.059515 1.095880 3.436995 8.972984 2.177607 9.353498 11.212116 9.212983 5.369062 5.602269 4.726188 6.100265 4.784225 2.490899 5.009637 0.000000 8.599130 4.958996 8.438755 6.500470 6.437973 8.080473 4.721284 3.453076 6.039158 3.918270 2.174844 5.873711 3.436771 1.095749 7.574876 2.181046 8.394436 9.689752 7.492765 4.921522 4.809710 6.276626 6.880613 6.246336 5.012816 2.502713 4.345442 0.000000 10.436414 6.122364 10.054002 7.960184 8.042088 9.862948 5.481688 3.946196 6.329501 3.446045 3.442396 7.327518 2.180636 2.183244 9.217061 1.095657 9.800720 11.429091 9.247583 5.906219 5.901533 6.285752 7.374093 6.296298 4.340521 4.347670 2.512397 2.516108 0.000000 7.015748 5.723923 2.123378 3.574698 5.791073 4.362129 5.581667 6.930072 5.564312 7.884995 7.467125 4.911291 9.145978 8.785387 3.211399 9.553273 1.107052 2.780381 5.443979 4.775971 6.695845 5.716076 4.759304 6.517567 7.804793 7.015041 9.935521 9.338078 10.593229 0.000000 6.485029 4.209198 2.101861 2.285937 4.722589 3.931885 3.940601 5.201342 4.206350 6.220053 5.681506 3.601241 7.434237 6.987214 2.548269 7.773474 1.098609 3.426915 4.721197 3.039267 5.220731 4.394839 3.631472 5.233812 6.266230 5.257119 8.273159 7.547559 8.808248 1.801470 0.000000 7.009691 5.685300 2.124956 3.553288 5.769308 4.356762 5.547898 6.666285 5.983137 7.755887 6.884876 4.884063 8.860707 8.106273 3.200270 9.021980 1.107214 2.797248 5.431588 4.561070 6.663972 6.130883 5.427327 7.015066 7.908981 6.293044 9.739231 8.488978 9.996838 1.795704 1.800861 0.000000 5.891898 6.669598 2.125112 4.358272 5.751030 3.536988 7.072168 8.468128 7.230106 9.610546 8.796417 5.465727 10.871160 10.154757 3.203571 11.121801 2.793485 1.107079 4.847477 6.418334 7.475751 7.686124 6.334054 8.017193 9.634783 8.111569 11.758530 10.557206 12.165916 2.609419 3.770582 3.191278 0.000000 5.910462 6.664520 2.124297 4.361370 5.758415 3.550164 7.070019 8.279643 7.579527 9.530677 8.334653 5.468147 10.658842 9.600440 3.208872 10.696099 2.783601 1.106972 4.859787 6.280689 7.477809 8.018724 6.870311 8.451624 9.744036 7.522544 11.619511 9.841224 11.677711 3.150537 3.772474 2.617140 1.796921 0.000000 4.355493 6.070346 2.101950 3.918985 4.671362 2.255636 6.791254 8.085589 7.237065 9.357792 8.194966 4.737781 10.540492 9.518980 2.548091 10.618533 3.425759 1.098606 3.552066 6.240811 6.736636 7.884143 6.457206 7.935700 9.540226 7.372217 11.507312 9.795659 11.631735 3.767894 4.201492 3.774616 1.801270 1.801873 0.000000 0.5387908 0.1606981 0.1369341 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= 219 219 220 220 220 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9736 LenP2D= 30852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.69D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 219 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1237.34757901206 -1237.39944017892 -0.051861166862 -1237.64602194800 -0.246581769084 -1237.66081032198 -0.014788373974 -1237.68504775264 -0.024237430668 -1237.68838091477 -0.003333162124 -1237.68848144218 -0.000100527408 -1237.68850204353 -0.000020601356 -1237.68850582562 -0.000003782088 -1237.68878107516 -0.000275249541 -1237.68878129272 -0.000000217559 -1237.68878125756 0.000000035160 -1237.68878162262 -0.000000365060 -1237.68878163959 -0.000000016965 -1237.68878164120 -0.000000001608 -1237.68878164130 -0.000000000102 -1237.68878164126 0.000000000038 -1237.68878164 17 1.232834577569e+03 -5.889333490311e+03 1.925404816059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14955600e+00 -9.46950281e-01 1.18534776e+00 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 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026221173 0.017740058 -0.023319871 -0.005366801 -0.015739364 0.006900710 -0.006518143 0.003086877 0.011126680 -0.002887453 0.003714353 -0.003411786 0.003155275 -0.003117988 0.002672624 0.004148954 -0.004310737 0.004295410 -0.007217458 -0.000970333 0.006988248 -0.006470455 -0.001726657 0.009404940 0.000245062 0.000686267 0.007104485 0.002043939 0.006297012 0.000655959 -0.004415851 -0.006106830 0.001419158 -0.016352167 -0.001914306 -0.003096888 0.006758288 0.006649994 -0.003460189 -0.001348136 -0.009449613 -0.003648529 0.008289335 0.014485647 -0.013966683 0.006971403 -0.004517969 -0.006907186 0.009660698 0.000420157 -0.006912656 -0.001271985 0.001217374 -0.013769170 0.036431086 -0.023937505 0.033076519 0.001275144 0.012387557 -0.012558160 -0.004090757 -0.000007337 -0.001512336 0.003649421 -0.002038883 0.001540816 -0.003930703 0.000264980 0.001263842 0.001442033 0.004627561 -0.004100857 0.001390539 0.004200209 0.001740517 -0.002180242 -0.000399478 0.001991375 0.003873421 0.002556666 -0.001812509 -0.000245353 -0.004619480 -0.001454045 0.003496194 -0.001953369 -0.003143352 -0.002422600 0.001236113 0.002685838 -0.005699910 0.001239709 -0.000708215 -0.002699866 -0.000676204 -0.000921089 -0.000762510 0.000891873 0.003894720 0.002223879 -0.001283949 0.002031105 0.005046892 0.001067591 0.005910576 0.036431086 0.008517233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1237.70170782380 -1237.70173139832 -0.000023574526 -1237.70173131550 0.000000082824 -1237.70173148140 -0.000000165900 -1237.70173151151 -0.000000030109 -1237.70173151399 -0.000000002483 -1237.70173151420 -0.000000000206 -1237.70173151422 -0.000000000021 -1237.70173151420 0.000000000017 -1237.70173151 9 1.232660806589e+03 -5.828771350587e+03 1.895114328429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -100.691308 -14.047047 -14.032988 -14.003656 -14.003367 -14.002203 -10.017461 -10.017158 -10.016528 -9.955509 -9.932252 -9.928032 -9.924214 -9.913535 -9.913134 -9.912693 -9.912609 -9.911073 -9.895311 -9.170384 -6.996216 -6.982956 -6.981506 -0.959375 -0.899487 -0.875371 -0.824346 -0.811205 -0.781966 -0.751010 -0.716957 -0.681568 -0.667139 -0.663564 -0.660282 -0.608996 -0.571952 -0.564632 -0.550035 -0.536893 -0.510052 -0.497571 -0.471870 -0.455741 -0.438110 -0.433432 -0.418493 -0.413531 -0.407325 -0.405297 -0.391893 -0.385453 -0.378413 -0.367303 -0.365529 -0.364045 -0.346984 -0.341204 -0.335934 -0.331507 -0.321463 -0.319034 -0.311429 -0.303901 -0.301619 -0.259772 -0.249566 -0.234185 -0.233583 -0.220074 -0.217355 -0.209348 -0.203374 -0.058262 -0.048302 -0.046851 -0.041076 -0.004156 0.068186 0.071944 0.077134 0.081430 0.085052 0.086684 0.093973 0.099490 0.104602 0.126107 0.129463 0.132486 0.141762 0.147904 0.152635 0.158828 0.159434 0.162203 0.165075 0.170582 0.176662 0.183274 0.188981 0.197892 0.200575 0.202560 0.208838 0.214681 0.233471 0.237763 0.244798 0.250262 0.255463 0.268812 0.273806 0.276763 0.282686 0.290145 0.292939 0.301492 0.310579 0.313986 0.320353 0.327741 0.331030 0.335443 0.342709 0.354950 0.357779 0.364001 0.365431 0.377985 0.386029 0.387879 0.396110 0.398735 0.406366 0.408891 0.416225 0.425963 0.436870 0.445536 0.447007 0.458038 0.462731 0.478950 0.486716 0.498587 0.516080 0.542300 0.553637 0.576821 0.586073 0.595291 0.600435 0.614876 0.618371 0.624837 0.640979 0.650365 0.661716 0.664369 0.677908 0.697566 0.715943 0.721199 0.725826 0.752389 0.759728 0.785517 0.790225 0.809253 0.823128 0.856172 0.864867 0.897356 0.904568 0.911891 0.923128 0.927727 0.942433 0.964936 0.999389 1.015894 1.021863 1.039155 1.056101 1.062627 1.085088 1.095642 1.104004 1.105304 1.122725 1.138840 1.149091 1.161635 1.183313 1.192028 1.223357 1.255426 1.282043 1.308990 1.331955 1.361780 1.409064 1.451507 1.489245 1.493301 1.554474 5.888154 5.910376 5.919264 8.844760 22.316364 22.395517 22.440822 22.447490 22.535016 22.542385 22.549683 22.577844 22.604218 22.627818 22.675498 22.684632 22.770866 31.469014 31.484966 31.510114 31.550845 31.557634 217.749537 137.016789 22.046816 22.044737 22.045330 22.045111 22.045185 15.957809 15.956951 15.957098 15.958942 15.957226 15.957190 15.955110 15.955668 15.955554 15.956131 15.954891 15.954628 15.956065 21.397994 20.478660 20.496780 20.498363 1.807354 1.900796 1.941561 2.072164 2.033344 1.559401 2.808909 1.613295 1.596759 1.533921 1.554346 1.704630 1.684112 1.615786 1.881691 1.474346 1.572585 1.591090 1.519690 1.126572 1.561988 1.080534 1.414823 1.252007 1.486844 1.348955 1.210696 1.372539 1.736776 1.219113 1.255792 1.397490 1.096732 1.169826 1.157049 1.133771 1.226688 1.434317 1.371431 1.868603 1.441371 1.389480 2.349914 2.263181 1.296242 1.135683 1.985410 1.975418 1.755147 1.801199 1.963334 1.460006 1.667098 1.707173 2.996034 1.987901 1.709948 1.498409 1.198026 1.510945 1.193578 1.316395 1.336085 1.215560 1.122442 1.214252 1.196029 1.335681 1.217922 1.226135 1.440425 1.240882 1.206761 1.330302 0.958058 1.558215 1.651780 1.418875 1.536292 1.876777 1.481576 1.230119 1.472805 1.343224 1.561395 1.404843 1.509190 1.287492 1.651850 1.376149 1.352470 1.392582 1.771699 1.707862 1.550950 1.729799 1.578594 2.019211 1.662565 2.128661 1.422759 1.620886 1.894097 1.668416 1.982972 1.912080 2.193130 1.704361 1.602577 1.680947 1.852946 1.781452 1.884718 1.977279 2.334851 2.784020 1.688517 2.533583 1.986118 2.278008 1.831947 2.223534 3.427099 2.091098 2.655450 3.481618 2.270837 2.431976 2.089563 2.473104 2.290470 2.650929 2.696147 2.337623 2.008545 2.247216 2.380734 2.474003 2.529963 2.750883 2.862666 2.451967 2.485314 2.806887 2.613738 2.508793 2.610778 2.809843 2.747964 2.714429 2.558446 2.886839 2.917010 2.897308 2.978116 2.880688 2.899597 2.898485 2.562475 2.702217 2.964396 2.801672 2.739770 2.786671 2.572696 2.689624 2.586144 2.765073 2.837921 2.689707 2.590085 2.896029 2.843658 2.739799 2.846750 2.810486 3.118259 3.426803 3.843015 3.803464 3.413377 3.390562 4.016209 3.741562 16.519078 16.516158 16.584329 34.870912 57.408159 57.393374 57.399929 57.399940 57.406787 57.396310 57.405895 57.396611 57.403299 57.396218 57.393568 57.387720 57.380817 80.072877 80.071886 80.074402 80.071444 80.070204 561.951352 1.232660806589D+03 PT6580.200S 2017-10-15T19:52:37.000+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 27 28 29 30 31 32 33 34 35 Cl N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.045191 -0.319234 -0.122417 -0.161735 -0.038878 -0.051266 -0.236656 0.517183 -0.742517 -0.397181 -0.399249 0.099976 -0.243258 -0.237335 0.188882 -0.243270 -0.616815 -0.620353 -0.307537 0.253163 0.323386 0.234983 0.242335 0.204292 0.228156 0.256101 0.228886 0.230273 0.233694 0.233467 0.263047 0.221313 0.230993 0.218112 0.284266 0.00000 -14.00220 -10.01746 -10.01716 -10.01653 -9.95551 -9.93225 -9.92803 -9.92421 -9.91354 -9.91313 -9.91269 -9.91261 -9.91107 -9.89531 -9.17038 -6.99622 -6.98296 -6.98151 -0.95937 -0.89949 -0.87537 -0.82435 -0.81121 -0.78197 -0.75101 -0.71696 -0.68157 -0.66714 -0.66356 -0.66028 -0.60900 -0.57195 -0.56463 -0.55003 -0.53689 -0.51005 -0.49757 -0.47187 -0.45574 -0.43811 -0.43343 -0.41849 -0.41353 -0.40733 -0.40530 -0.39189 -0.38545 -0.37841 -0.36730 -0.36553 -0.36405 -0.34698 -0.34120 -0.33593 -0.33151 -0.32146 -0.31903 -0.31143 -0.30390 -0.30162 -0.25977 -0.24957 -0.23418 -0.23358 -0.22007 -0.21736 -0.20935 -0.20337 -0.05826 -0.04830 -0.04685 -0.04108 -0.00416 0.06819 0.07194 0.07713 0.08143 0.08505 0.08668 0.09397 0.09949 0.10460 0.12611 0.12946 0.13249 0.14176 0.14790 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74385 1.22399 0.97494 1.00973 1.09572 0.90698 1.79422 1.79932 1.79370 0.22792 0.22776 0.22821 0.81503 0.87750 0.80547 0.79334 0.90529 0.80303 1.15913 0.83113 0.82315 0.71887 0.96500 1.07947 1.07467 0.11286 0.30290 0.28884 1.15913 0.83119 0.81818 0.68890 0.97209 1.06254 1.05402 0.07950 0.23725 0.22159 1.15959 0.83048 0.87215 0.72098 0.99712 0.95981 1.01905 0.12037 0.19466 0.28439 1.15971 0.83037 0.88233 0.73028 0.92221 1.02676 0.99789 -0.07702 0.29941 0.24670 1.15967 0.83041 0.87977 0.71787 1.10351 0.94249 0.91260 0.27505 0.13833 0.08129 1.17434 0.81404 0.73033 0.60754 0.81968 0.93767 0.84120 0.02719 0.16142 0.03237 1.17441 0.81393 0.75189 0.43541 0.89486 0.80909 0.87581 -0.14865 0.08264 -0.09175 1.17424 0.81428 0.72475 0.70291 0.93452 0.90248 0.87566 0.25028 0.18768 0.15795 1.17438 0.81402 0.75041 0.57030 0.90625 0.80759 0.90127 0.03734 0.24037 0.20999 1.17439 0.81403 0.75116 0.55998 0.93019 0.80104 0.88191 0.16020 0.21260 0.09060 1.17441 0.81429 0.78566 0.22158 0.87434 0.83163 0.83605 -0.02191 0.18883 0.19413 1.17442 0.81412 0.75487 0.52750 0.92255 0.80169 0.87944 0.12537 0.19522 0.03931 1.17442 0.81414 0.75547 0.52430 0.90434 0.80220 0.89708 -0.02603 0.21017 0.17646 1.17441 0.81433 0.78306 0.21124 0.87099 0.83199 0.83478 0.13248 0.06057 0.08135 1.17442 0.81417 0.75588 0.53357 0.92310 0.79691 0.88163 0.10916 0.16702 0.08198 1.17424 0.81437 0.73248 0.70628 0.90616 0.92409 0.86300 0.17114 0.18530 0.14769 1.17424 0.81436 0.73240 0.70924 0.77954 0.93948 0.97409 0.09417 0.19125 0.21492 1.17442 0.81425 0.76993 0.50903 0.86286 0.83792 0.82196 0.16158 0.21185 0.13820 0.50841 0.23947 0.48708 0.17738 0.51005 0.27272 0.50918 0.24266 0.50954 0.27635 0.51788 0.23667 0.51455 0.23443 0.51602 0.25749 0.51583 0.25495 0.51566 0.25308 0.51045 0.26456 0.50472 0.21211 0.51034 0.26340 0.51048 0.26621 0.51053 0.26674 0.50275 0.19803 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.025997 -0.356007 -0.124382 -0.158600 -0.018644 -0.040982 -0.145777 0.402370 -0.724743 -0.411918 -0.376095 0.100984 -0.234484 -0.232548 0.204796 -0.237847 -0.624738 -0.623682 -0.302015 0.252119 0.335538 0.217235 0.248161 0.214116 0.245446 0.251029 0.226488 0.229218 0.231257 0.224996 0.283168 0.226268 0.223309 0.222732 0.299228 0.00000 1.29442806e+00 -9.74574931e-01 1.45665301e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2901 -2.4771 3.7024 5.5380 -117.7173 -113.8716 -115.7963 13.7503 -14.3616 0.5940 -1.9222 1.9235 -0.0012 13.7503 -14.3616 0.5940 141.4624 -0.9373 105.5928 -2.9598 -12.8166 62.4309 35.8513 -16.0810 51.4559 20.9751 -7304.3082 -1148.4239 -1629.2923 -199.0957 -95.1627 -366.6354 293.8079 92.9810 334.7105 -1436.4265 -1473.9747 -461.2427 118.5837 27.9548 -131.9566 0 -1237.7017315 3.89E-9 7.019E-6 -1.4291274,1.4300496,-0.0009222,10.2230065,-10.677477,0.4416043 C01 [X(C13H16Cl1N5)] 1.2944281 -0.9745749 1.456653 @ 0.000010281 -0.000009868 0.000001531 0.000025497 -0.000003473 0.000000437 0.000000928 0.000003901 0.000002644 0.000016282 -0.000000230 0.000008276 0.000009443 -0.000012759 -0.000000582 0.000008652 -0.000005279 -0.000010730 -0.000009037 -0.000014082 -0.000028033 -0.000000798 -0.000005488 0.000007871 0.000005626 -0.000000924 0.000007547 -0.000004950 0.000001894 -0.000001852 -0.000007128 0.000002982 0.000000372 -0.000014249 0.000006242 -0.000006865 0.000009804 -0.000000454 -0.000004183 0.000004726 0.000000094 0.000004462 -0.000014729 0.000005249 0.000002424 0.000001741 -0.000003783 0.000003590 -0.000007846 -0.000000022 -0.000006602 0.000004604 -0.000000936 0.000001217 -0.000019076 0.000019238 -0.000003263 -0.000001592 0.000009423 0.000008297 -0.000003420 -0.000001838 0.000000267 -0.000002946 -0.000001709 -0.000003479 -0.000004484 0.000001507 -0.000000134 -0.000010028 0.000003836 0.000002763 0.000005133 0.000001956 0.000002124 0.000001048 -0.000000917 0.000002542 -0.000001684 0.000000389 0.000003919 0.000002185 -0.000003261 0.000001999 -0.000000339 -0.000002924 0.000001139 -0.000002670 0.000002059 -0.000002585 0.000000068 0.000004160 0.000003716 0.000002507 -0.000000446 -0.000000349 -0.000005237 0.000002912 -0.000000518 0.000001661 0.000001069 0.000002462 0.000000030 0.000001483 -0.000000424 261.62559999999985 AuxInfo=1/0/N:9,17,18,16,13,14,10,11,7,8,19,12,15,1,2,5,6,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClNNN2N2N2CC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s4s5;s10;s11;s3s4s6;s13s14;s3;s3;s1s5s6;s7;s2;s9;s9;s9;s10;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000183324 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.62559999999985 0 1 AuxInfo=1/0/N:9,17,18,16,13,14,10,11,7,8,19,12,15,1,2,5,6,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClNNN2N2N2CC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s4s5;s10;s11;s3s4s6;s13s14;s3;s3;s1s5s6;s7;s2;s9;s9;s9;s10;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31206.inp" -scrdir="/scratch/" chk=000183324-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 000183324 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000036 0.084882 0.029331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.531951e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1463.2944528441 230 532 230 73 73 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.62559999999985 AuxInfo=1/0/N:9,17,18,16,13,14,10,11,7,8,19,12,15,1,2,5,6,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClNNN2N2N2CC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s4s5;s10;s11;s3s4s6;s13s14;s3;s3;s1s5s6;s7;s2;s9;s9;s9;s10;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.025774 0.000000 5.050226 4.721036 0.000000 4.526053 2.359196 2.364385 0.000000 2.692387 2.334476 4.131388 2.448230 0.000000 2.690391 4.103311 2.361236 2.440353 2.423259 0.000000 6.424457 1.481464 5.090213 2.872358 3.742333 5.114049 0.000000 7.371207 2.458192 6.416688 4.215644 4.715176 6.343215 1.536358 0.000000 7.069425 2.490816 5.491947 3.499860 4.489468 5.697192 1.545035 2.603199 0.000000 8.603882 3.644612 7.617359 5.446471 5.941567 7.632906 2.590724 1.416201 2.969101 0.000000 7.279036 2.941923 6.680100 4.574471 4.801228 6.438735 2.546816 1.421169 3.908943 2.438815 0.000000 3.965450 1.365830 3.579933 1.366076 1.393778 2.738308 2.517960 3.692255 3.323703 4.942942 3.980961 0.000000 9.595125 4.798042 8.829885 6.668954 6.999034 8.785139 3.886262 2.460205 4.383324 1.414912 2.817129 6.104189 0.000000 8.423218 4.286108 8.031689 5.974691 6.057218 7.765944 3.855825 2.463711 5.066573 2.822538 1.410690 5.351654 2.441951 0.000000 3.969333 3.580574 1.372551 1.375379 2.759035 1.390472 4.246186 5.561041 4.784081 6.816872 5.789842 2.318072 8.019076 7.162677 0.000000 9.520380 5.062655 9.017750 6.897776 7.054538 8.849438 4.386102 2.850540 5.263055 2.452283 2.448577 6.280535 1.412144 1.415358 8.174673 0.000000 6.407935 5.009686 1.469792 2.802490 5.071489 3.731244 4.940955 6.219382 5.208965 7.288524 6.603777 4.167789 8.494380 7.911624 2.480662 8.774667 0.000000 5.225034 6.043908 1.471318 3.729567 5.044573 2.782523 6.533108 7.848184 6.913094 9.073054 8.032079 4.799892 10.272948 9.362359 2.482106 10.408024 2.506990 0.000000 1.824955 3.516545 3.545170 2.701126 1.342333 1.342775 4.796369 5.883598 5.461592 7.152614 5.921610 2.279579 8.238749 7.191855 2.290692 8.261905 4.771348 4.123923 0.000000 6.525361 2.067566 4.394702 2.440304 3.953212 4.829435 1.107427 2.162343 2.153833 3.265196 2.844091 2.595819 4.467086 4.167563 3.764353 4.834354 4.066706 5.856102 4.781464 0.000000 4.989079 1.022372 5.584154 3.258852 2.437983 4.620508 2.177081 2.662805 3.042429 3.694310 3.004404 2.032882 4.696736 4.173434 4.350674 4.899443 5.987630 6.832676 3.765244 2.972825 0.000000 8.096236 3.451131 5.994812 4.221710 5.512736 6.538373 2.198719 2.893781 1.104943 2.908202 4.247931 4.267064 4.252506 5.260392 5.487109 5.267306 5.446741 7.429235 6.431952 2.501343 4.032691 0.000000 6.610275 2.695786 4.760245 3.011251 4.211358 5.063870 2.172043 3.532219 1.103040 4.058972 4.710070 3.076580 5.473760 5.971077 4.135179 6.294622 4.530302 6.121874 4.981254 2.464562 3.374930 1.786090 0.000000 7.242209 2.808045 6.338938 4.258066 4.721970 6.235453 2.205954 2.891745 1.104942 2.955440 4.218959 3.788081 4.291251 5.241713 5.503069 5.276288 6.193929 7.716438 5.802998 3.091654 3.000078 1.794801 1.790697 0.000000 8.931536 3.964727 7.750799 5.640066 6.264251 7.875527 2.816216 2.182200 2.580416 1.094641 3.437187 5.221048 2.170022 3.917069 7.009301 3.436806 7.348142 9.212509 7.447623 3.530592 4.071401 2.317109 3.668018 2.413423 0.000000 6.484584 2.711390 5.995531 4.006829 4.152202 5.642988 2.725101 2.177803 4.247753 3.431742 1.096646 3.435486 3.913774 2.175879 5.082873 3.441540 6.066803 7.269782 5.155452 2.787170 2.870139 4.725326 4.842823 4.674473 4.344413 0.000000 10.559644 5.732586 9.755307 7.607639 7.957396 9.762531 4.765451 3.448642 4.998096 2.176923 3.912995 7.059515 1.095880 3.436995 8.972983 2.177606 9.353498 11.212116 9.212983 5.369062 5.602269 4.726187 6.100265 4.784225 2.490899 5.009637 0.000000 8.599130 4.958995 8.438754 6.500469 6.437972 8.080473 4.721283 3.453075 6.039157 3.918270 2.174843 5.873710 3.436771 1.095748 7.574875 2.181047 8.394435 9.689752 7.492765 4.921521 4.809710 6.276626 6.880613 6.246335 5.012816 2.502712 4.345442 0.000000 10.436413 6.122363 10.054001 7.960184 8.042088 9.862948 5.481688 3.946196 6.329500 3.446045 3.442396 7.327518 2.180636 2.183243 9.217060 1.095657 9.800720 11.429091 9.247582 5.906219 5.901533 6.285751 7.374093 6.296298 4.340521 4.347670 2.512397 2.516108 0.000000 7.015748 5.723923 2.123378 3.574698 5.791073 4.362129 5.581668 6.930072 5.564312 7.884995 7.467125 4.911291 9.145977 8.785388 3.211399 9.553273 1.107052 2.780381 5.443979 4.775971 6.695845 5.716076 4.759304 6.517568 7.804793 7.015041 9.935521 9.338077 10.593229 0.000000 6.485029 4.209198 2.101860 2.285937 4.722589 3.931885 3.940602 5.201343 4.206350 6.220054 5.681506 3.601242 7.434237 6.987215 2.548268 7.773475 1.098608 3.426914 4.721197 3.039268 5.220731 4.394840 3.631472 5.233812 6.266231 5.257120 8.273159 7.547559 8.808248 1.801469 0.000000 7.009691 5.685300 2.124956 3.553288 5.769308 4.356762 5.547898 6.666285 5.983137 7.755887 6.884876 4.884063 8.860707 8.106273 3.200270 9.021981 1.107214 2.797248 5.431588 4.561070 6.663972 6.130883 5.427327 7.015066 7.908981 6.293044 9.739231 8.488978 9.996837 1.795703 1.800861 0.000000 5.891898 6.669598 2.125113 4.358272 5.751030 3.536988 7.072169 8.468128 7.230107 9.610547 8.796417 5.465727 10.871159 10.154758 3.203571 11.121801 2.793485 1.107079 4.847478 6.418335 7.475751 7.686124 6.334054 8.017194 9.634783 8.111569 11.758530 10.557206 12.165916 2.609419 3.770581 3.191278 0.000000 5.910463 6.664521 2.124297 4.361371 5.758415 3.550164 7.070019 8.279644 7.579528 9.530677 8.334653 5.468148 10.658842 9.600441 3.208873 10.696100 2.783601 1.106972 4.859788 6.280690 7.477809 8.018725 6.870311 8.451624 9.744036 7.522544 11.619511 9.841224 11.677711 3.150536 3.772474 2.617140 1.796920 0.000000 4.355494 6.070346 2.101950 3.918985 4.671362 2.255636 6.791253 8.085589 7.237065 9.357793 8.194966 4.737782 10.540492 9.518981 2.548091 10.618533 3.425758 1.098605 3.552067 6.240811 6.736636 7.884143 6.457206 7.935700 9.540226 7.372217 11.507312 9.795659 11.631734 3.767894 4.201491 3.774616 1.801269 1.801874 0.000000 C13H16ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.62559999999985 AuxInfo=1/0/N:9,17,18,16,13,14,10,11,7,8,19,12,15,1,2,5,6,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClNNN2N2N2CC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s4s5;s10;s11;s3s4s6;s13s14;s3;s3;s1s5s6;s7;s2;s9;s9;s9;s10;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5387908 0.1606981 0.1369341 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= 11325 NPrTT= 57062 LenC2= 9736 LenP2D= 30852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.69D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1237.37606390110 -1237.41586912441 -0.039805223313 -1237.66078277197 -0.244913647555 -1237.67570692160 -0.014924149636 -1237.69817681721 -0.022469895604 -1237.70153309173 -0.003356274519 -1237.70166118504 -0.000128093310 -1237.70167686231 -0.000015677269 -1237.70168172000 -0.000004857694 -1237.70171261043 -0.000030890433 -1237.70171301731 -0.000000406875 -1237.70171281444 0.000000202871 -1237.70171329355 -0.000000479110 -1237.70171330769 -0.000000014142 -1237.70171330858 -0.000000000891 -1237.70171330871 -0.000000000133 -1237.70171330875 -0.000000000040 -1237.70171331 17 1.232660837678e+03 -5.828771257767e+03 1.895114253936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036440. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.66D+02 9.82D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.43D+02 2.06D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 5.87D-01 1.53D-01. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 7.01D-04 2.87D-03. 73 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.06D-07 2.84D-05. 12 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 9.01D-12 3.46D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.57D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 507 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.441 8.339 186.200 -10.952 7.622 133.478 444.450 22.433 344.202 -35.490 17.364 241.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2444.300S 2017-10-15T20:03:00.000+02:00 -100.69131 -14.04705 -14.03300 -14.00365 -14.00337 -14.00221 -10.01746 -10.01716 -10.01653 -9.95551 -9.93225 -9.92803 -9.92422 -9.91354 -9.91313 -9.91270 -9.91261 -9.91108 -9.89531 -9.17038 -6.99621 -6.98295 -6.98151 -0.95937 -0.89949 -0.87537 -0.82435 -0.81121 -0.78197 -0.75101 -0.71696 -0.68157 -0.66714 -0.66357 -0.66028 -0.60900 -0.57195 -0.56463 -0.55004 -0.53689 -0.51005 -0.49757 -0.47187 -0.45574 -0.43811 -0.43343 -0.41849 -0.41353 -0.40733 -0.40530 -0.39189 -0.38545 -0.37841 -0.36730 -0.36553 -0.36404 -0.34698 -0.34121 -0.33594 -0.33151 -0.32146 -0.31903 -0.31143 -0.30390 -0.30162 -0.25977 -0.24956 -0.23419 -0.23357 -0.22007 -0.21736 -0.20936 -0.20337 -0.05826 -0.04830 -0.04685 -0.04108 -0.00416 0.06818 0.07194 0.07714 0.08143 0.08505 0.08668 0.09397 0.09949 0.10459 0.12612 0.12946 0.13249 0.14176 0.14790 0.15263 0.15881 0.15943 0.16218 0.16508 0.17059 0.17666 0.18326 0.18900 0.19789 0.20056 0.20256 0.20885 0.21469 0.23344 0.23776 0.24479 0.25025 0.25545 0.26881 0.27381 0.27677 0.28266 0.29013 0.29292 0.30149 0.31061 0.31398 0.32035 0.32773 0.33103 0.33549 0.34271 0.35492 0.35776 0.36400 0.36541 0.37797 0.38602 0.38789 0.39616 0.39874 0.40638 0.40888 0.41619 0.42597 0.43687 0.44551 0.44699 0.45803 0.46271 0.47888 0.48671 0.49857 0.51605 0.54229 0.55364 0.57681 0.58610 0.59528 0.60043 0.61486 0.61836 0.62480 0.64097 0.65044 0.66170 0.66437 0.67791 0.69757 0.71592 0.72124 0.72583 0.75238 0.75972 0.78552 0.79022 0.80926 0.82313 0.85617 0.86487 0.89739 0.90456 0.91189 0.92313 0.92773 0.94245 0.96493 0.99938 1.01589 1.02185 1.03916 1.05610 1.06263 1.08509 1.09564 1.10400 1.10531 1.12272 1.13884 1.14910 1.16165 1.18331 1.19202 1.22336 1.25542 1.28205 1.30900 1.33193 1.36180 1.40901 1.45150 1.48923 1.49330 1.55444 5.88814 5.91039 5.91927 8.84476 22.31636 22.39552 22.44082 22.44749 22.53502 22.54239 22.54968 22.57785 22.60421 22.62782 22.67550 22.68463 22.77087 31.46901 31.48497 31.51011 31.55084 31.55763 217.74954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.025996 -0.356052 -0.124361 -0.158539 -0.018569 -0.040900 -0.145713 0.402284 -0.724802 -0.411746 -0.376029 0.100981 -0.234559 -0.232526 0.204682 -0.237870 -0.624751 -0.623628 -0.302119 0.252090 0.335555 0.217246 0.248178 0.214115 0.245400 0.251018 0.226499 0.229217 0.231253 0.224983 0.283167 0.226269 0.223292 0.222704 0.299229 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 19 Cl N N N N N C C C C C C C C C C C C C -0.025996 -0.020497 -0.124361 -0.158539 -0.018569 -0.040900 0.106376 0.402284 -0.045262 -0.166346 -0.125011 0.100981 -0.008060 -0.003309 0.204682 -0.006617 0.109668 0.121596 -0.302119 0.00000 -1.03536955e+00 1.91522174e+00 -8.40243414e-02 2.67440854e+02 8.33887633e+00 1.86199545e+02 -1.09518317e+01 7.62239506e+00 1.33477637e+02 -7.3824 -6.4608 -0.0004 -0.0003 0.0006 4.6550 13.7549 31.2261 34.6093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6564 31.1141 34.5380 73.6581 82.7625 102.9387 120.9374 124.5066 147.7898 166.4560 171.8869 187.3848 208.7291 238.6271 271.7237 278.8275 299.2647 335.7845 369.4338 373.8620 401.9674 442.9831 471.6347 507.2494 519.6122 561.4836 583.3424 598.2910 616.6986 641.1493 665.6868 696.3822 705.0613 750.0169 783.1348 791.5961 802.8017 855.6179 887.5422 888.8480 923.6634 958.7960 980.0815 990.6868 998.1024 1018.3051 1032.1977 1044.4096 1055.6300 1069.8830 1098.5853 1101.0336 1131.3086 1150.7103 1174.0197 1178.4422 1189.1090 1192.5679 1212.5060 1261.5480 1269.4764 1292.0958 1317.1284 1342.4469 1372.4963 1382.8834 1385.2948 1413.2124 1414.7860 1431.5114 1437.3607 1463.9350 1468.7620 1472.7401 1480.2082 1482.3801 1485.3048 1491.5045 1513.0719 1544.2951 1592.3960 1595.5848 1615.0628 2966.4542 2972.1834 2988.1077 3003.8648 3040.6221 3043.0725 3086.2125 3097.4088 3123.0564 3129.7906 3131.7500 3131.9763 3142.4213 3153.1284 3166.1885 3551.4151 4.2365 3.8152 5.6481 3.1901 3.4272 1.7442 1.4132 2.3224 1.9398 5.8315 6.3362 8.7820 3.8365 3.8057 3.1301 1.1741 3.6889 4.6310 3.5407 4.0588 2.8051 5.0111 3.2574 3.6690 5.0253 4.7556 1.9111 1.9308 6.3626 7.2329 6.4370 11.4900 1.8295 2.0948 12.0745 2.5666 7.3609 1.2468 2.7864 8.2744 1.3764 3.0463 1.3875 6.1582 1.3133 2.2240 2.6778 1.8521 1.4223 2.1774 1.2178 2.0006 3.1363 1.3712 1.0521 3.5144 2.7481 1.2363 2.0713 4.1789 6.0987 1.9313 1.3374 1.3601 2.4527 5.4030 1.2605 1.2341 1.3368 3.0036 2.2058 1.2673 1.0508 1.0664 1.0553 1.0963 2.0552 1.0452 2.7287 5.4090 5.6806 4.8701 6.0365 1.0366 1.0370 1.0365 1.0820 1.1013 1.1016 1.1001 1.0998 1.0850 1.0876 1.0962 1.0972 1.0926 1.0953 1.1012 1.0772 0.0005 0.0022 0.0040 0.0102 0.0138 0.0109 0.0122 0.0212 0.0250 0.0952 0.1103 0.1817 0.0985 0.1277 0.1362 0.0538 0.1946 0.3076 0.2847 0.3342 0.2670 0.5794 0.4269 0.5562 0.7994 0.8833 0.3832 0.4072 1.4257 1.7518 1.6806 3.2830 0.5358 0.6943 4.3631 0.9476 2.7951 0.5378 1.2932 3.8516 0.6919 1.6500 0.7852 3.5611 0.7708 1.3588 1.6810 1.1903 0.9338 1.4684 0.8659 1.4289 2.3650 1.0698 0.8544 2.8755 2.2894 1.0359 1.7942 3.9185 5.7907 1.8997 1.3670 1.4442 2.7222 6.0878 1.4252 1.4521 1.5766 3.6264 2.6850 1.6001 1.3356 1.3628 1.3623 1.4194 2.6714 1.3700 3.6806 7.6002 8.4868 7.3051 9.2771 5.3747 5.3975 5.4528 5.7521 5.9988 6.0103 6.1733 6.2169 6.2351 6.2767 6.3346 6.3410 6.3569 6.4159 6.5039 8.0046 0.0037 0.1333 0.0260 0.8498 0.2651 2.9675 0.4419 0.0512 1.8429 1.1192 0.5279 0.7199 2.3121 2.1811 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