Gaussian 09 GINC-KIMIK2025 CBGUSER 000257598 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 361.2019999999998 0 1 AuxInfo=1/0/N:14,13,12,11,21,18,20,15,22,17,9,16,8,19,10,2,1,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:31ClClSSOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s7s8;s3s4s7;s8;s9;s11;s12s13;s4;s5;s1s16;s16;s5s6s15;s17;s18;s2s20s21;s11;s12;s15;s15;s13;s14;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9301.inp" -scrdir="/scratch/" chk=000257598.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257598 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 35 35 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 11 11 12 12 13 13 14 15 15 15 16 16 17 18 18 20 20 21 21 17 22 8 10 10 15 16 19 19 9 10 9 11 12 13 23 14 24 14 27 28 19 25 26 17 18 20 21 29 22 30 22 31 1.7076 1.7215 1.7471 1.7902 1.7373 1.7991 1.3904 1.4127 1.1938 1.423 1.3041 1.423 1.3911 1.4037 1.3959 1.0887 1.3928 1.0893 1.4084 1.0898 1.0906 1.492 1.1209 1.1156 1.406 1.3996 1.3949 1.3968 1.0899 1.3991 1.0921 1.3996 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 10 16 9 3 3 9 7 7 8 3 3 4 8 8 13 9 9 14 11 11 14 12 12 13 4 4 4 19 19 25 5 5 17 1 1 16 16 16 21 5 5 6 17 17 22 18 18 22 2 2 20 3 4 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 15 19 10 9 11 11 8 12 12 4 7 7 13 23 23 14 24 24 14 27 27 13 28 28 19 25 26 25 26 26 17 18 18 16 20 20 21 29 29 6 15 15 22 30 30 22 31 31 20 21 21 89.5939 103.8709 120.373 111.4614 109.5053 129.0622 121.4321 114.5429 125.2645 120.1922 119.4115 114.8935 125.6831 117.8542 121.2336 120.912 118.0526 120.1017 121.8455 121.1426 119.6349 119.2223 121.326 119.5602 119.1138 108.0677 112.4481 108.9834 109.8356 112.4009 105.1535 120.7548 117.4803 121.5686 119.0607 120.9881 119.9511 118.6667 119.9291 121.4035 122.2223 105.4633 132.304 118.0109 120.8044 121.1847 119.3381 120.2861 120.375 118.656 118.8818 122.4622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 15 15 10 10 10 19 19 16 16 10 10 9 9 3 3 11 11 3 3 9 9 7 7 8 8 8 8 23 23 9 9 24 24 11 11 27 27 4 4 25 25 26 26 5 5 18 18 5 5 17 17 1 1 16 16 16 16 29 29 17 17 30 30 18 18 31 31 3 3 3 3 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 8 8 10 10 10 10 15 15 15 16 16 19 19 9 9 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 11 4 7 3 7 19 25 26 17 18 6 15 8 12 3 4 7 12 7 12 13 23 13 23 14 24 14 24 14 27 14 27 13 28 13 28 12 28 12 28 5 6 5 6 5 6 1 20 1 20 21 29 21 29 22 30 22 30 22 31 22 31 2 21 2 21 2 20 2 20 0.3816 -179.8463 178.7172 -0.1003 167.7987 -13.5219 -92.0746 29.3224 145.5049 59.1917 -125.8211 8.5589 -172.4761 0.5325 -179.6802 -0.2189 -178.9507 -0.5954 179.6055 179.6119 -0.1872 -179.6375 0.2433 0.1108 179.9916 -179.6462 0.4868 0.13 -179.737 0.0154 179.9079 -179.8658 0.0267 -0.006 -179.9354 179.8586 -0.0709 -0.0688 179.861 -179.9617 -0.0319 -133.8451 44.971 103.1534 -78.0306 -13.5429 165.2731 -4.9478 174.9081 -179.7276 0.1282 -174.6147 5.0843 0.3292 -179.9719 179.4713 -0.5276 -0.3818 179.6193 -0.5162 179.7902 179.7895 0.0959 -179.7839 0.1902 0.215 -179.8109 -179.7606 0.2654 -0.0673 179.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 13861 NPrTT= 68381 LenC2= 10476 LenP2D= 31480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.29D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00312 0.00935 0.01424 0.01501 0.01716 0.01778 0.01840 0.02026 0.02041 0.02070 0.02077 0.02081 0.02092 0.02102 0.02107 0.02117 0.02122 0.02125 0.02129 0.02147 0.02167 0.02175 0.02394 0.03718 0.04154 0.06094 0.07011 0.11806 0.14569 0.15921 0.15976 0.15993 0.16000 0.16001 0.16012 0.16048 0.18396 0.21437 0.22016 0.22529 0.22629 0.23523 0.24119 0.24447 0.24607 0.24861 0.24998 0.25003 0.25044 0.25233 0.25339 0.26104 0.26879 0.27907 0.29961 0.30699 0.32034 0.32177 0.32451 0.32975 0.34152 0.34628 0.34651 0.34762 0.34828 0.34855 0.34893 0.34982 0.35542 0.37999 0.41934 0.42013 0.42247 0.42734 0.43461 0.44106 0.45306 0.45473 0.45932 0.46037 0.46080 0.46764 0.48881 0.51638 0.62709 1.05038 RFO step: Lambda=-1.16506488D-08. 1 2 0.00096376 0.00000040 0.00000018 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.42138 3.43601 3.44140 3.49039 3.41173 3.56458 2.68790 2.71163 2.33702 2.66618 2.47719 2.70877 2.65841 2.67179 2.67250 2.06744 2.66310 2.06705 2.68421 2.06941 2.06931 2.86215 2.09286 2.07486 2.66950 2.66211 2.66084 2.66674 2.06692 2.66214 2.06449 2.66199 2.06510 1.50845 1.71976 2.06334 1.95623 1.92443 2.23394 2.12479 2.00775 2.18753 2.08790 2.06239 2.02786 2.19282 2.05709 2.12210 2.10399 2.07453 2.08362 2.12504 2.11133 2.08159 2.09027 2.11074 2.08698 2.08547 1.96474 1.83638 1.88757 1.90066 1.94725 1.92413 2.11450 2.07536 2.09122 2.09445 2.07917 2.10953 2.10026 2.07440 2.10853 2.15543 1.88045 2.24711 2.06235 2.10490 2.11594 2.07062 2.10639 2.10618 2.06973 2.08107 2.13238 0.00788 -3.13992 3.12174 -0.00491 3.02350 -0.13459 -1.77097 0.29661 2.35279 1.36621 -1.84514 0.12491 -2.99709 0.00637 -3.13690 0.00028 -3.12511 -0.00994 3.13323 3.13740 -0.00262 -3.13287 0.00632 0.00188 3.14107 -3.13817 0.00562 0.00167 -3.13773 -0.00028 3.13973 -3.13950 0.00052 -0.00012 -3.14054 3.13923 -0.00119 -0.00060 3.13982 -3.14061 -0.00018 -2.43869 0.72385 1.81502 -1.30562 -0.31276 2.84978 -0.05619 3.07665 -3.12740 0.00544 -3.07520 0.06566 -0.00241 3.13844 3.12888 -0.01044 -0.00404 3.13983 -0.00184 -3.14020 3.14050 0.00214 -3.14066 -0.00034 -0.00136 3.13896 -3.13961 0.00326 -0.00125 -3.14157 0.00000 0.00000 0.00000 -0.00002 -0.00001 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0.00061 0.00071 0.00067 -0.00021 -0.00024 0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00003 -0.00007 -0.00003 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00053 0.00047 0.00042 0.00037 0.00042 0.00037 0.00001 -0.00002 0.00004 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00010 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00008 0.00000 0.00004 0.00003 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00006 -0.00006 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00047 -0.00049 -0.00049 -0.00018 -0.00019 -0.00017 -0.00011 -0.00012 -0.00003 0.00010 0.00009 0.00009 0.00001 0.00006 -0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00009 -0.00005 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00062 0.00068 0.00071 0.00077 0.00062 0.00069 -0.00001 -0.00006 0.00000 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00006 0.00005 0.00006 0.00001 0.00006 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00007 -0.00006 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00008 0.00004 0.00003 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00005 0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00007 0.00009 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00009 -0.00008 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00002 0.00004 -0.00009 -0.00007 -0.00066 -0.00069 0.00014 0.00022 0.00017 -0.00038 -0.00042 -0.00017 -0.00016 -0.00007 -0.00002 0.00009 0.00012 0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00001 0.00003 0.00003 -0.00004 -0.00001 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00114 0.00115 0.00113 0.00114 0.00105 0.00106 -0.00001 -0.00008 0.00004 -0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00004 0.00005 0.00001 0.00006 0.00002 0.00004 0.00001 0.00004 0.00001 -0.00008 -0.00005 -0.00004 -0.00001 3.42138 3.43599 3.44138 3.49031 3.41177 3.56461 2.68787 2.71159 2.33700 2.66619 2.47717 2.70877 2.65843 2.67179 2.67251 2.06745 2.66310 2.06705 2.68422 2.06942 2.06931 2.86212 2.09282 2.07485 2.66948 2.66214 2.66086 2.66676 2.06691 2.66216 2.06447 2.66197 2.06510 1.50846 1.71976 2.06340 1.95624 1.92444 2.23395 2.12478 2.00773 2.18754 2.08792 2.06245 2.02787 2.19276 2.05709 2.12211 2.10399 2.07451 2.08362 2.12505 2.11133 2.08159 2.09026 2.11074 2.08699 2.08546 1.96470 1.83636 1.88750 1.90075 1.94729 1.92413 2.11450 2.07537 2.09121 2.09440 2.07918 2.10957 2.10024 2.07441 2.10853 2.15542 1.88054 2.24703 2.06231 2.10492 2.11596 2.07063 2.10641 2.10614 2.06976 2.08103 2.13240 0.00789 -3.13987 3.12165 -0.00498 3.02284 -0.13528 -1.77082 0.29683 2.35296 1.36583 -1.84556 0.12474 -2.99725 0.00630 -3.13692 0.00037 -3.12499 -0.00992 3.13320 3.13740 -0.00267 -3.13286 0.00633 0.00192 3.14111 -3.13820 0.00560 0.00169 -3.13768 -0.00027 3.13972 -3.13949 0.00050 -0.00010 -3.14052 3.13922 -0.00120 -0.00063 3.13979 -3.14062 -0.00019 -2.43755 0.72500 1.81615 -1.30448 -0.31171 2.85083 -0.05620 3.07657 -3.12737 0.00540 -3.07517 0.06569 -0.00242 3.13843 3.12884 -0.01048 -0.00400 3.13986 -0.00179 -3.14019 3.14056 0.00216 -3.14062 -0.00033 -0.00132 3.13897 -3.13969 0.00321 -0.00130 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.003212 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.638324e-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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 11 11 12 12 13 13 14 15 15 15 16 16 17 18 18 20 20 21 21 17 22 8 10 10 15 16 19 19 9 10 9 11 12 13 23 14 24 14 27 28 19 25 26 17 18 20 21 29 22 30 22 31 1.8105 1.8183 1.8211 1.847 1.8054 1.8863 1.4224 1.4349 1.2367 1.4109 1.3109 1.4334 1.4068 1.4138 1.4142 1.094 1.4092 1.0938 1.4204 1.0951 1.095 1.5146 1.1075 1.098 1.4126 1.4087 1.4081 1.4112 1.0938 1.4087 1.0925 1.4087 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 16 9 3 3 9 7 7 8 3 3 4 8 8 13 9 9 14 11 11 14 12 12 13 4 4 4 19 19 25 5 5 17 1 1 16 16 16 21 5 5 6 17 17 22 18 18 22 2 2 20 3 4 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 15 19 10 9 11 11 8 12 12 4 7 7 13 23 23 14 24 24 14 27 27 13 28 28 19 25 26 25 26 26 17 18 18 16 20 20 21 29 29 6 15 15 22 30 30 22 31 31 20 21 21 86.4279 98.5351 118.2207 112.0836 110.262 127.9956 121.7415 115.0358 125.3363 119.6277 118.1665 116.1879 125.6394 117.8626 121.5876 120.5496 118.8616 119.3826 121.7557 120.9701 119.2661 119.7637 120.9363 119.575 119.4887 112.5712 105.2167 108.1497 108.8999 111.5693 110.2448 121.1518 118.9095 119.8183 120.003 119.1279 120.8672 120.3357 118.8544 120.8099 123.497 107.7417 128.75 118.1637 120.6019 121.2342 118.6377 120.6871 120.675 118.587 119.2364 122.1766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 15 15 10 10 10 19 19 16 16 10 10 9 9 3 3 11 11 3 3 9 9 7 7 8 8 8 8 23 23 9 9 24 24 11 11 27 27 4 4 25 25 26 26 5 5 18 18 5 5 17 17 1 1 16 16 16 16 29 29 17 17 30 30 18 18 31 3 3 3 3 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 8 8 10 10 10 10 15 15 15 16 16 19 19 9 9 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 11 4 7 3 7 19 25 26 17 18 6 15 8 12 3 4 7 12 7 12 13 23 13 23 14 24 14 24 14 27 14 27 13 28 13 28 12 28 12 28 5 6 5 6 5 6 1 20 1 20 21 29 21 29 22 30 22 30 22 31 22 31 2 21 2 21 2 20 2 0.4512 -179.904 178.8627 -0.2815 173.2338 -7.7112 -101.469 16.9943 134.8047 78.2783 -105.7185 7.1567 -171.7209 0.3651 -179.7312 0.0159 -179.0558 -0.5696 179.5208 179.7596 -0.1501 -179.5003 0.3621 0.1078 179.9702 -179.8038 0.3218 0.0959 -179.7786 -0.016 179.8936 -179.8799 0.0297 -0.0067 -179.9398 179.8646 -0.0684 -0.0344 179.8987 -179.9434 -0.0103 -139.7269 41.4733 103.9933 -74.8065 -17.92 163.2802 -3.2196 176.2792 -179.187 0.3119 -176.196 3.7619 -0.1384 179.8196 179.2716 -0.598 -0.2316 179.8988 -0.1056 -179.9201 179.9373 0.1228 -179.9466 -0.0195 -0.0779 179.8492 -179.8864 0.1869 -0.0719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.2019999999998 AuxInfo=1/0/N:14,13,12,11,21,18,20,15,22,17,9,16,8,19,10,2,1,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:31ClClSSOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s7s8;s3s4s7;s8;s9;s11;s12s13;s4;s5;s1s16;s16;s5s6s15;s17;s18;s2s20s21;s11;s12;s15;s15;s13;s14;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.388546 0.000000 7.157862 11.346676 0.000000 5.459035 9.290742 3.045894 0.000000 2.963693 5.862270 6.365689 3.727513 0.000000 2.892706 6.578410 4.811366 3.116179 2.284567 0.000000 5.221590 10.107825 2.621215 2.713236 4.987742 3.721464 0.000000 7.193527 11.850509 1.747076 4.189360 7.066394 5.380625 2.394151 0.000000 6.159804 11.121844 2.595612 3.941663 6.312507 4.790509 1.423018 1.422956 0.000000 5.664245 10.089186 1.790198 1.737268 4.809595 3.537284 1.304067 2.492539 2.254659 0.000000 8.304702 12.963128 2.837328 5.558926 8.401708 6.611243 3.696222 1.391090 2.454478 3.880185 0.000000 6.435829 11.609216 3.941633 5.203588 7.115270 5.643445 2.510389 2.450378 1.403742 3.593875 2.854462 0.000000 8.490047 13.366219 4.074080 6.488601 8.997710 7.229365 4.202420 2.387117 2.785430 4.753681 1.395931 2.441970 0.000000 7.645897 12.735322 4.502743 6.339296 8.430413 6.810358 3.743464 2.774367 2.397785 4.639146 2.442481 1.392815 1.408389 0.000000 4.022162 8.085383 4.482831 1.799101 2.312109 2.459430 3.025812 5.171049 4.441521 2.784503 6.552746 5.393612 7.206612 6.713672 0.000000 2.687965 4.475498 7.377695 4.952148 1.390424 2.763681 6.041409 8.019370 7.268463 5.919829 9.295899 7.978916 9.840018 9.249844 3.639394 0.000000 1.707640 3.976485 7.817476 5.736113 2.430913 3.060044 6.239346 8.187356 7.319979 6.365780 9.373507 7.816766 9.745769 9.040944 4.344457 1.405964 0.000000 4.002461 3.990719 8.263398 5.731803 2.384970 3.823481 7.208810 9.092867 8.459726 6.913076 10.379798 9.262346 11.023258 10.518280 4.623080 1.399588 2.448655 0.000000 2.992599 6.751769 5.022536 2.669815 1.412711 1.193759 3.694879 5.679026 4.980391 3.493318 7.004440 5.860064 7.630808 7.136741 1.492022 2.432160 3.067592 3.516287 0.000000 2.704582 2.689047 9.048120 7.057545 3.698769 4.253439 7.548607 9.397523 8.557063 7.676782 10.527652 8.988404 10.862019 10.154833 5.724313 2.425066 1.394944 2.835162 4.406181 0.000000 4.512872 2.692547 9.437973 7.052136 3.658573 4.829297 8.367839 10.198595 9.551818 8.136500 11.436224 10.272106 12.024977 11.492585 5.934118 2.405347 2.805865 1.396841 4.724593 2.453202 0.000000 3.984587 1.721500 9.767338 7.603048 4.141307 4.981301 8.493350 10.313804 9.573626 8.447378 11.482823 10.130336 11.932170 11.309540 6.369883 2.754012 2.395080 2.413645 5.057536 1.399076 1.399568 0.000000 9.154826 13.605226 3.086067 6.059547 9.086838 7.251041 4.560020 2.165901 3.446576 4.495356 1.088735 3.943183 2.166904 3.432092 7.251097 9.972924 10.120432 10.977029 7.683282 11.253589 12.033696 12.139765 0.000000 5.923130 11.231432 4.756263 5.458267 6.865931 5.611401 2.780346 3.438722 2.165848 4.039085 3.943723 1.089310 3.437888 2.174300 5.289257 7.687539 7.417879 9.027648 5.734082 8.570166 9.997017 9.775221 5.032452 0.000000 3.867187 8.500807 4.593682 2.456288 2.945717 2.943698 2.555498 4.910336 3.932169 2.803515 6.245925 4.672922 6.710677 6.044353 1.120928 4.176311 4.590363 5.328787 2.148861 5.982139 6.561977 6.813165 7.064752 4.412989 0.000000 4.542489 8.171981 5.324545 2.405644 2.334248 3.317621 3.970544 6.108175 5.392033 3.679528 7.494468 6.317892 8.161567 7.652440 1.115605 3.719534 4.623801 4.505427 2.177003 5.962536 5.864809 6.455783 8.169241 6.153583 1.776185 0.000000 9.463016 14.293979 4.981094 7.537985 10.063523 8.245316 5.292152 3.379518 3.875027 5.808993 2.154258 3.418097 1.089821 2.161004 8.293750 10.874498 10.739420 12.054414 8.692060 11.816769 13.027500 12.899699 2.494159 4.326329 7.797661 9.249390 0.000000 8.103353 13.245689 5.592418 7.313127 9.162477 7.594799 4.649787 3.864682 3.390911 5.645537 3.419448 2.151297 2.160463 1.090593 7.534456 9.925255 9.598016 11.236112 7.922790 10.657288 12.156278 11.875835 4.318937 2.505707 6.775709 8.452778 2.471064 0.000000 4.848431 4.866065 8.183430 5.508816 2.602830 4.170573 7.346015 9.185286 8.648806 6.888757 10.505024 9.568159 11.253353 10.830890 4.587084 2.160742 3.430639 1.089883 3.709328 3.924837 2.173828 3.413031 11.041858 9.404415 5.437585 4.301310 12.297099 11.613760 0.000000 2.881829 2.849021 9.565214 7.792091 4.593187 4.874839 7.957549 9.741529 8.847747 8.223079 10.791027 9.127119 11.002983 10.231084 6.444698 3.421190 2.167697 3.927232 5.145714 1.092113 3.442302 2.175422 11.551190 8.648168 6.559681 6.768113 11.912198 10.637606 5.016935 0.000000 5.604286 2.839877 10.219620 7.793890 4.543447 5.752803 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124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97473 1.00901 1.09176 0.92564 1.79088 1.79876 1.79929 0.22752 0.22715 0.22737 0.78098 0.87829 0.88204 0.66607 0.83737 0.87070 0.74381 1.22405 0.97433 1.01001 1.08820 0.92532 1.78765 1.79916 1.80217 0.22797 0.22715 0.22746 0.73782 0.88299 0.91526 0.61507 0.85576 0.95003 0.74105 1.22733 0.97811 1.00638 1.09089 0.84495 1.79622 1.80024 1.80038 0.21048 0.20991 0.20977 0.68025 0.73124 0.73509 0.45468 0.56259 0.56980 0.74103 1.22737 0.97756 1.00698 1.08648 0.81973 1.79425 1.80087 1.80232 0.21091 0.21018 0.20966 0.65559 0.73598 0.75887 0.37941 0.61486 0.61074 1.13230 0.85933 0.94514 0.89063 0.99303 1.22470 1.23947 0.14484 0.41921 0.44785 1.13248 0.85914 0.98062 0.82555 1.30010 1.06049 1.04713 0.39905 0.24325 0.26818 1.15970 0.83036 0.87885 0.74558 0.97801 0.91394 1.04854 0.17920 0.02796 0.21158 1.17430 0.81388 0.74551 0.64121 0.91666 0.84602 0.88032 0.11234 0.12695 0.10501 1.17437 0.81396 0.76994 0.30670 0.82645 0.87808 0.88921 0.09028 -0.02544 -0.07135 1.17438 0.81403 0.77381 0.65548 0.87324 0.88184 0.85462 0.16195 0.14110 0.21533 1.17433 0.81410 0.75070 0.52914 0.86928 0.86015 0.90946 0.09756 0.08996 0.17282 1.17435 0.81408 0.75412 0.53468 0.88094 0.85056 0.90045 0.11850 0.12482 0.19337 1.17439 0.81415 0.75605 0.51800 0.88608 0.85702 0.87571 0.18249 0.13050 0.04514 1.17438 0.81415 0.75621 0.50689 0.86881 0.86969 0.88324 0.06672 0.18801 0.08179 1.17417 0.81418 0.71416 0.85177 0.88162 0.93755 0.89757 0.15377 0.23366 0.16956 1.17434 0.81398 0.77050 0.24624 0.81025 0.89121 0.86799 -0.03683 -0.16436 0.10143 1.17430 0.81391 0.74756 0.64093 0.86679 0.90822 0.84615 0.03776 0.05690 0.20761 1.17435 0.81408 0.75546 0.53043 0.90003 0.93964 0.79319 0.02888 0.19669 0.20655 1.17459 0.81395 0.80996 0.19081 0.82878 0.83412 0.80560 0.04790 0.06806 0.12610 1.17432 0.81404 0.75009 0.50740 0.88297 0.94148 0.81303 -0.02840 0.16928 0.17553 1.17435 0.81411 0.75301 0.50070 0.92948 0.89498 0.80747 0.12275 -0.02065 0.21257 1.17437 0.81401 0.75472 0.60992 0.82512 0.91912 0.85714 -0.02434 0.00948 0.21036 0.51634 0.23339 0.51421 0.22554 0.48532 0.18790 0.49564 0.18719 0.51749 0.24747 0.51748 0.24754 0.51120 0.22258 0.50781 0.21304 0.51196 0.22646 -0.5669 0.8535 -0.9492 1.3967 -138.7839 -146.3074 -152.8437 14.7169 -2.3840 3.0669 7.1945 -0.3291 -6.8654 14.7169 -2.3840 3.0669 -253.1362 -9.1387 -6.9714 -39.2685 -19.7815 46.3406 -70.8791 -4.0818 -14.3845 6.9833 -15726.0046 -1931.0012 -886.1252 719.7937 350.6414 157.4750 -167.5865 494.5108 -189.1453 -2793.6781 -2783.2525 -462.9904 33.4794 213.7090 50.7408 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 0 361.2019999999998 AuxInfo=1/0/N:14,13,12,11,21,18,20,15,22,17,9,16,8,19,10,2,1,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:31ClClSSOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s7s8;s3s4s7;s8;s9;s11;s12s13;s4;s5;s1s16;s16;s5s6s15;s17;s18;s2s20s21;s11;s12;s15;s15;s13;s14;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551958 0.000000 7.808909 11.858508 0.000000 5.953190 9.614836 3.133558 0.000000 3.074826 6.036618 6.703216 3.961634 0.000000 3.589338 6.668315 5.200371 3.243909 2.355253 0.000000 5.500183 10.260985 2.695733 2.781351 5.017858 3.920765 0.000000 7.644165 12.193783 1.821110 4.278749 7.247073 5.727047 2.399370 0.000000 6.429631 11.285726 2.679400 4.008636 6.345585 5.042130 1.410882 1.433422 0.000000 6.128476 10.403242 1.847034 1.805409 4.996963 3.790595 1.310873 2.511740 2.258239 0.000000 8.757981 13.334863 2.906828 5.665102 8.597063 6.990634 3.714848 1.406772 2.481011 3.915364 0.000000 6.524423 11.637179 4.032705 5.275444 7.045088 5.855204 2.509386 2.461191 1.413850 3.607503 2.872649 0.000000 8.804587 13.614587 4.168901 6.602142 9.103744 7.577007 4.227597 2.416329 2.821997 4.798188 1.414228 2.462054 0.000000 7.786554 12.820509 4.608321 6.439344 8.417488 7.083953 3.762672 2.802744 2.430734 4.676425 2.466794 1.409250 1.420425 0.000000 4.269005 8.285491 4.572629 1.886297 2.382760 2.483587 2.965450 5.170275 4.373562 2.797943 6.562837 5.296138 7.187872 6.650015 0.000000 2.798454 4.616134 7.766492 5.192193 1.422374 2.802469 6.089744 8.243219 7.326662 6.132764 9.540341 7.918928 9.981147 9.252212 3.718874 0.000000 1.810514 4.088674 8.322153 6.066354 2.469321 3.350206 6.379679 8.515870 7.471355 6.678019 9.722181 7.828100 9.977232 9.115336 4.480228 1.412638 0.000000 4.110425 4.101304 8.572183 5.886495 2.438237 3.629919 7.201022 9.253517 8.462718 7.053179 10.565634 9.161139 11.112953 10.477142 4.673885 1.408731 2.441138 0.000000 3.405863 6.882687 5.341390 2.836417 1.434933 1.236698 3.795081 5.905007 5.100727 3.690552 7.251125 5.921727 7.828431 7.253139 1.514585 2.452028 3.233801 3.421007 0.000000 2.782513 2.782426 9.551773 7.368998 3.757719 4.460487 7.678367 9.725335 8.701887 7.976204 10.881496 8.991547 11.093690 10.221417 5.857002 2.453395 1.408054 2.835573 4.537107 0.000000 4.634360 2.791478 9.775131 7.221621 3.735110 4.676702 8.381737 10.386268 9.577002 8.297930 11.651436 10.186448 12.137884 11.466456 6.008360 2.446232 2.823916 1.411177 4.673570 2.466260 0.000000 4.086499 1.818258 10.194133 7.846313 4.218579 4.996522 8.564873 10.574829 9.658404 8.679759 11.771864 10.086315 12.105564 11.326996 6.478687 2.797883 2.416537 2.425118 5.098760 1.408743 1.408662 0.000000 9.700906 14.086358 3.141481 6.177044 9.359935 7.671431 4.587453 2.188214 3.478668 4.540629 1.094044 3.966663 2.183996 3.458727 7.295789 10.307947 10.564796 11.254386 7.980343 11.710982 12.345815 12.532630 0.000000 5.810556 11.105380 4.845222 5.510603 6.671304 5.734209 2.773618 3.450698 2.170948 4.043803 3.966387 1.093836 3.462349 2.192038 5.146910 7.485447 7.263163 8.799526 5.704636 8.406099 9.778557 9.579880 5.060421 0.000000 4.027638 8.680151 4.426215 2.425136 2.999500 2.916691 2.264705 4.636085 3.621306 2.580319 5.977412 4.368809 6.433154 5.757184 1.107492 4.232043 4.684700 5.379459 2.146432 6.078512 6.634688 6.902619 6.818036 4.116762 0.000000 4.639671 8.441820 5.347409 2.460478 2.408978 3.332823 3.819857 6.014361 5.219628 3.623949 7.405557 6.100511 8.028603 7.464972 1.097970 3.831151 4.723279 4.672655 2.173064 6.090673 6.051012 6.624731 8.124495 5.886094 1.809314 0.000000 9.785331 14.562345 5.069997 7.656028 10.182609 8.609249 5.322475 3.410605 3.917012 5.857280 2.171054 3.448354 1.095087 2.182014 8.281928 11.032113 10.987773 12.161673 8.902770 12.068356 13.159320 13.093341 2.505699 4.363048 7.525479 9.121294 0.000000 8.124479 13.232777 5.702267 7.409424 9.084472 7.836155 4.668475 3.897664 3.424476 5.682595 3.451329 2.169880 2.178991 1.095030 7.449853 9.850561 9.579115 11.124494 7.999791 10.625874 12.053162 11.803412 4.353561 2.525499 6.490934 8.236430 2.503084 0.000000 4.958947 4.974960 8.402121 5.579193 2.640818 3.840387 7.286582 9.278433 8.600397 6.956642 10.624947 9.434883 11.291742 10.754970 4.595941 2.160555 3.425254 1.093765 3.524632 3.929153 2.183774 3.426065 11.246047 9.162915 5.467631 4.475751 12.352464 11.479177 0.000000 2.916874 2.921362 10.118218 8.134500 4.643527 5.175060 8.123545 10.116043 9.033526 8.559399 11.194695 9.163072 11.278710 10.331512 6.587793 3.444614 2.177685 3.928054 5.319952 1.092482 3.456804 2.184985 12.062044 8.506054 6.657988 6.875254 12.209824 10.631693 5.021620 0.000000 5.727118 2.926592 10.494257 7.904401 4.617129 5.506245 9.276620 11.222295 10.486985 9.089853 12.493989 11.160435 13.045710 12.432187 6.831062 3.439650 3.916688 2.181672 5.530375 3.453295 1.092802 2.179275 13.138101 10.795651 7.544252 6.820494 14.065297 13.051110 2.529104 4.356203 0.000000 0.4666190 0.0733071 0.0672932 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= 240 240 240 240 240 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 13861 NPrTT= 68381 LenC2= 10340 LenP2D= 30986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.00D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 238 238 238 238 238 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2496.60545269777 -2496.41431009872 0.191142599047 -2496.89529044284 -0.480980344122 -2496.92275541473 -0.027464971885 -2497.05236325323 -0.129607838498 -2497.06075059407 -0.008387340840 -2497.06179059616 -0.001040002093 -2497.06210013228 -0.000309536124 -2497.06213530952 -0.000035177238 -2497.06213773931 -0.000002429786 -2497.06227114234 -0.000133403032 -2497.06227158207 -0.000000439727 -2497.06227135993 0.000000222133 -2497.06227187876 -0.000000518825 -2497.06227190944 -0.000000030677 -2497.06227191069 -0.000000001253 -2497.06227191085 -0.000000000160 -2497.06227191086 -0.000000000012 -2497.06227191088 -0.000000000019 -2497.06227191 19 2.490164813273e+03 -1.020653924402e+04 3.065423533710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441077. IVT= 240552 IEndB= 240552 NGot= 939524096 MDV= 270034140 LenX= 270034140 LenY= 269960799 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23040580e-01 3.35774309e-01 -3.73458819e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 16 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.032158104 -0.030475180 -0.026632907 0.040677528 -0.021800447 0.006579778 -0.001212070 0.027655344 0.037937639 -0.005043666 0.039090593 0.021880769 0.001709594 0.015583026 -0.011057459 -0.016085120 -0.047241392 0.050474247 -0.006278627 -0.016146312 -0.012417732 0.001293904 -0.008563006 -0.013195803 0.015028705 0.006377332 -0.008606257 -0.008410791 -0.015752413 -0.009980060 -0.006280635 0.002785496 0.010187071 0.006211638 0.001578031 -0.004798588 -0.008293186 -0.007276091 0.000186351 -0.005945653 -0.009463908 -0.005397505 0.000328626 -0.004078015 -0.032541910 0.005295572 0.001289202 0.002292399 0.024202109 0.018005751 0.014581059 -0.000403316 0.000701993 -0.000516859 0.017565451 0.041810511 -0.040632612 0.001093334 -0.004560687 -0.000151551 0.005910001 0.006737345 0.004462437 -0.022043371 0.011196778 -0.003880623 -0.002307748 0.000410992 0.003083739 0.001770504 -0.000090351 -0.002190522 -0.001151660 0.002112673 0.011286720 -0.001893735 -0.007346210 0.009135647 -0.002977473 -0.001541217 0.001481976 -0.001094283 -0.002376617 -0.001833554 -0.001173659 0.001881438 -0.000097386 0.000156776 -0.000464839 -0.000222301 0.001509355 -0.000039820 0.000583796 0.050474247 0.015883259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2497.09288324920 -2497.09290610790 -0.000022858703 -2497.09290592264 0.000000185267 -2497.09290624942 -0.000000326785 -2497.09290629294 -0.000000043515 -2497.09290630299 -0.000000010048 -2497.09290630347 -0.000000000488 -2497.09290630345 0.000000000025 -2497.09290630350 -0.000000000049 -2497.09290630 9 2.488711938162e+03 -1.008715288648e+04 3.006584791360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441077. IVT= 240552 IEndB= 240552 NGot= 939524096 MDV= 270034140 LenX= 270034140 LenY= 269960799 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -100.725577 -100.719205 -88.133191 -88.128083 -18.835490 -18.788633 -14.024226 -10.058295 -10.002123 -10.001001 -9.995387 -9.991060 -9.960645 -9.958197 -9.955605 -9.948706 -9.945625 -9.944082 -9.928627 -9.921895 -9.921358 -9.919697 -9.204411 -9.198181 -7.734195 -7.728904 -7.030524 -7.024123 -7.016267 -7.015891 -7.010130 -7.009749 -5.756330 -5.752539 -5.752201 -5.746977 -5.744772 -5.737830 -1.036831 -0.968262 -0.908920 -0.842389 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270 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97490 1.00979 1.09283 0.92731 1.79183 1.79815 1.79725 0.22801 0.22754 0.22793 0.78584 0.86625 0.85117 0.74424 0.85699 0.86112 0.74384 1.22401 0.97467 1.01031 1.09026 0.92805 1.78668 1.79860 1.80213 0.22854 0.22757 0.22768 0.71910 0.87116 0.91199 0.65240 0.87649 0.96130 0.74109 1.22726 0.97896 1.00611 1.09525 0.86119 1.79478 1.79869 1.80092 0.21099 0.21042 0.21010 0.65682 0.70741 0.73554 0.46213 0.56260 0.64265 0.74108 1.22728 0.97867 1.00655 1.09388 0.84821 1.79231 1.79887 1.80321 0.21164 0.21075 0.20991 0.62365 0.70589 0.76382 0.40431 0.60575 0.68079 1.13238 0.85927 0.94910 0.90667 0.98722 1.21994 1.21716 0.17802 0.43253 0.42074 1.13256 0.85908 0.98450 0.84430 1.29242 1.03313 1.04392 0.41827 0.29288 0.25299 1.15969 0.83037 0.87879 0.74363 1.00882 0.92085 1.01434 0.21509 -0.00264 0.22101 1.17441 0.81389 0.74249 0.67743 0.91625 0.81937 0.85059 0.10692 0.11833 0.13154 1.17437 0.81400 0.77001 0.30662 0.82608 0.88739 0.87663 0.08062 -0.08318 -0.03764 1.17453 0.81402 0.76830 0.68431 0.84140 0.86496 0.82800 0.16927 0.12235 0.21413 1.17437 0.81412 0.75134 0.54571 0.87687 0.86482 0.87730 0.10782 0.08074 0.18064 1.17438 0.81410 0.75395 0.54406 0.89194 0.85694 0.86750 0.12139 0.11229 0.19935 1.17442 0.81418 0.75615 0.53021 0.89351 0.86141 0.84584 0.16638 0.11012 0.08582 1.17441 0.81418 0.75623 0.51842 0.86973 0.88062 0.85451 0.03930 0.17780 0.12334 1.17425 0.81417 0.71515 0.85740 0.86892 0.93855 0.87153 0.13564 0.22147 0.18792 1.17439 0.81402 0.76865 0.28772 0.79870 0.87792 0.86892 -0.01737 -0.16656 0.07989 1.17446 0.81391 0.74359 0.69972 0.84144 0.88430 0.82221 0.05833 0.03236 0.18280 1.17438 0.81409 0.75659 0.53425 0.88791 0.93010 0.80000 0.02870 0.19513 0.19000 1.17471 0.81400 0.81201 0.22698 0.82336 0.78651 0.80486 0.03223 0.10448 0.10258 1.17435 0.81406 0.75244 0.52010 0.87049 0.93718 0.81824 -0.02039 0.17467 0.16192 1.17438 0.81413 0.75444 0.51515 0.91659 0.88515 0.81647 0.11793 -0.00183 0.20562 1.17450 0.81401 0.75121 0.64803 0.78780 0.89607 0.85159 -0.00297 -0.00009 0.18141 0.51354 0.23870 0.51210 0.23133 0.48726 0.17252 0.50407 0.19268 0.51479 0.25216 0.51493 0.25137 0.50907 0.22985 0.50603 0.21014 0.50988 0.22572 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 Cl Cl S S O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.009002 -0.034795 0.297085 0.293418 -0.303039 -0.154054 0.010065 -0.351219 0.385092 -0.481284 -0.273733 -0.335899 -0.238044 -0.208550 -0.784987 0.513728 -0.253113 -0.311166 0.318270 -0.203055 -0.198035 -0.101554 0.247762 0.256574 0.340222 0.303252 0.233052 0.233699 0.261077 0.283822 0.264408 0.00000 -4.15423153e-01 2.94605608e-01 -3.72251665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0559 0.7488 -0.9462 1.6034 -136.6731 -145.9932 -156.2077 15.5747 -1.9912 4.5251 9.6182 0.2981 -9.9164 15.5747 -1.9912 4.5251 -283.6924 -26.7312 3.5724 -44.0491 -19.3173 55.4496 -67.6930 -8.3303 -10.4452 7.6234 -16390.0588 -2083.9377 -1015.7364 877.4087 435.4173 305.2413 -228.7347 621.8245 -264.0569 -2946.8469 -2946.8096 -507.8229 37.2035 253.5013 79.4297 0 -2497.0929063 5.557E-9 8.972E-6 7.1509233,0.2216451,-7.3725683,11.5793971,-1.4804034,3.3643365 C01 [X(C15H9Cl2N1O2S2)] -0.4154232 0.2946056 -0.3722517 @ -0.000006335 0.000012204 -0.000000869 0.000000536 0.000006490 -0.000000826 0.000010019 -0.000010589 -0.000008458 -0.000011441 -0.000000332 0.000012384 -0.000003071 0.000000772 0.000015049 -0.000005686 0.000013215 -0.000033641 0.000006534 0.000004727 0.000010514 0.000007241 0.000001424 0.000001222 -0.000005465 -0.000005055 -0.000011792 -0.000012480 0.000000767 0.000008424 -0.000002397 -0.000003443 0.000001818 0.000005237 0.000002897 -0.000006203 -0.000001923 -0.000005122 -0.000005864 0.000000573 -0.000001517 -0.000003626 0.000018147 -0.000021099 -0.000007659 -0.000009222 -0.000013271 -0.000004520 0.000004175 0.000019637 0.000015194 -0.000009642 0.000015050 -0.000000683 0.000009126 -0.000007844 0.000017762 -0.000003915 -0.000016300 -0.000012161 0.000011572 -0.000010196 0.000004334 0.000005707 0.000017506 0.000008269 -0.000001264 -0.000007262 -0.000001912 0.000000864 0.000001170 -0.000004192 -0.000004686 0.000010662 0.000009031 -0.000006414 -0.000001570 0.000003996 0.000000415 -0.000006331 -0.000007142 0.000000541 -0.000002159 -0.000007393 0.000000944 -0.000000894 0.000005261 0.000001054 0.000009121 -0.000001646 0.000001254 -0.000002658 0.000005327 361.2019999999998 AuxInfo=1/0/N:14,13,12,11,21,18,20,15,22,17,9,16,8,19,10,2,1,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:31ClClSSOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s7s8;s3s4s7;s8;s9;s11;s12s13;s4;s5;s1s16;s16;s5s6s15;s17;s18;s2s20s21;s11;s12;s15;s15;s13;s14;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000257598 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H9Cl2NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.2019999999998 0 1 AuxInfo=1/0/N:14,13,12,11,21,18,20,15,22,17,9,16,8,19,10,2,1,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:31ClClSSOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s7s8;s3s4s7;s8;s9;s11;s12s13;s4;s5;s1s16;s16;s5s6s15;s17;s18;s2s20s21;s11;s12;s15;s15;s13;s14;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10011.inp" -scrdir="/scratch/" chk=000257598-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257598 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 35 35 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000130 0.000041 0.098527 0.030912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.162517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2094.7633167317 270 612 270 94 94 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 31 31 31 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 0 361.2019999999998 AuxInfo=1/0/N:14,13,12,11,21,18,20,15,22,17,9,16,8,19,10,2,1,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:31ClClSSOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s7s8;s3s4s7;s8;s9;s11;s12s13;s4;s5;s1s16;s16;s5s6s15;s17;s18;s2s20s21;s11;s12;s15;s15;s13;s14;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551957 0.000000 7.808909 11.858507 0.000000 5.953190 9.614836 3.133558 0.000000 3.074826 6.036618 6.703216 3.961633 0.000000 3.589338 6.668315 5.200371 3.243909 2.355252 0.000000 5.500183 10.260985 2.695733 2.781350 5.017857 3.920765 0.000000 7.644165 12.193783 1.821111 4.278749 7.247073 5.727047 2.399370 0.000000 6.429632 11.285726 2.679400 4.008636 6.345585 5.042131 1.410883 1.433421 0.000000 6.128477 10.403242 1.847034 1.805409 4.996963 3.790596 1.310872 2.511740 2.258238 0.000000 8.757981 13.334863 2.906828 5.665102 8.597063 6.990634 3.714848 1.406772 2.481011 3.915364 0.000000 6.524423 11.637178 4.032705 5.275445 7.045087 5.855204 2.509387 2.461191 1.413850 3.607503 2.872649 0.000000 8.804587 13.614586 4.168901 6.602141 9.103744 7.577007 4.227597 2.416329 2.821996 4.798187 1.414227 2.462055 0.000000 7.786554 12.820509 4.608322 6.439344 8.417487 7.083954 3.762673 2.802744 2.430734 4.676425 2.466794 1.409250 1.420425 0.000000 4.269006 8.285490 4.572629 1.886296 2.382760 2.483588 2.965450 5.170276 4.373563 2.797943 6.562837 5.296139 7.187872 6.650015 0.000000 2.798453 4.616134 7.766491 5.192193 1.422374 2.802469 6.089743 8.243219 7.326662 6.132765 9.540341 7.918928 9.981146 9.252211 3.718874 0.000000 1.810514 4.088674 8.322153 6.066354 2.469321 3.350206 6.379679 8.515870 7.471356 6.678020 9.722181 7.828100 9.977232 9.115336 4.480228 1.412638 0.000000 4.110424 4.101304 8.572183 5.886495 2.438237 3.629919 7.201021 9.253517 8.462718 7.053178 10.565633 9.161138 11.112952 10.477142 4.673884 1.408731 2.441138 0.000000 3.405864 6.882687 5.341389 2.836416 1.434933 1.236698 3.795081 5.905007 5.100727 3.690552 7.251124 5.921727 7.828430 7.253138 1.514585 2.452029 3.233802 3.421007 0.000000 2.782512 2.782426 9.551773 7.368998 3.757719 4.460487 7.678367 9.725335 8.701888 7.976204 10.881496 8.991547 11.093689 10.221417 5.857002 2.453395 1.408054 2.835573 4.537108 0.000000 4.634359 2.791477 9.775131 7.221620 3.735110 4.676702 8.381737 10.386267 9.577002 8.297930 11.651436 10.186448 12.137883 11.466456 6.008359 2.446232 2.823916 1.411177 4.673570 2.466260 0.000000 4.086498 1.818257 10.194133 7.846313 4.218579 4.996522 8.564872 10.574830 9.658404 8.679759 11.771863 10.086315 12.105563 11.326996 6.478687 2.797883 2.416537 2.425118 5.098761 1.408744 1.408661 0.000000 9.700906 14.086357 3.141481 6.177044 9.359935 7.671431 4.587453 2.188213 3.478667 4.540629 1.094044 3.966663 2.183995 3.458727 7.295789 10.307946 10.564795 11.254385 7.980343 11.710982 12.345814 12.532629 0.000000 5.810556 11.105379 4.845221 5.510602 6.671304 5.734209 2.773619 3.450698 2.170948 4.043802 3.966387 1.093836 3.462348 2.192037 5.146910 7.485446 7.263162 8.799525 5.704635 8.406099 9.778556 9.579880 5.060421 0.000000 4.027638 8.680150 4.426215 2.425136 2.999500 2.916691 2.264705 4.636085 3.621306 2.580320 5.977413 4.368809 6.433155 5.757185 1.107492 4.232042 4.684700 5.379458 2.146432 6.078512 6.634688 6.902619 6.818036 4.116763 0.000000 4.639672 8.441820 5.347408 2.460477 2.408978 3.332823 3.819856 6.014361 5.219627 3.623948 7.405557 6.100511 8.028602 7.464972 1.097969 3.831152 4.723280 4.672655 2.173064 6.090674 6.051013 6.624731 8.124494 5.886094 1.809314 0.000000 9.785331 14.562344 5.069997 7.656028 10.182609 8.609249 5.322475 3.410605 3.917012 5.857280 2.171053 3.448354 1.095087 2.182015 8.281928 11.032112 10.987773 12.161672 8.902769 12.068355 13.159319 13.093341 2.505699 4.363048 7.525480 9.121294 0.000000 8.124479 13.232776 5.702266 7.409423 9.084471 7.836155 4.668475 3.897663 3.424476 5.682595 3.451329 2.169880 2.178991 1.095030 7.449853 9.850561 9.579115 11.124493 7.999791 10.625874 12.053162 11.803412 4.353561 2.525498 6.490934 8.236430 2.503084 0.000000 4.958947 4.974960 8.402121 5.579193 2.640818 3.840387 7.286582 9.278433 8.600398 6.956642 10.624947 9.434883 11.291741 10.754970 4.595940 2.160555 3.425255 1.093765 3.524632 3.929153 2.183774 3.426065 11.246047 9.162915 5.467630 4.475751 12.352464 11.479177 0.000000 2.916874 2.921362 10.118218 8.134500 4.643527 5.175060 8.123545 10.116043 9.033527 8.559400 11.194695 9.163072 11.278710 10.331512 6.587794 3.444614 2.177685 3.928054 5.319953 1.092481 3.456803 2.184985 12.062044 8.506054 6.657988 6.875254 12.209824 10.631694 5.021619 0.000000 5.727118 2.926592 10.494257 7.904401 4.617130 5.506245 9.276620 11.222295 10.486985 9.089853 12.493989 11.160435 13.045710 12.432187 6.831063 3.439651 3.916688 2.181673 5.530375 3.453296 1.092803 2.179275 13.138101 10.795651 7.544252 6.820494 14.065297 13.051111 2.529104 4.356203 0.000000 C15H9Cl2NO2S2 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 0 361.2019999999998 AuxInfo=1/0/N:14,13,12,11,21,18,20,15,22,17,9,16,8,19,10,2,1,7,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:31ClClSSOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3;s7s8;s3s4s7;s8;s9;s11;s12s13;s4;s5;s1s16;s16;s5s6s15;s17;s18;s2s20s21;s11;s12;s15;s15;s13;s14;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4666190 0.0733071 0.0672932 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= 13861 NPrTT= 68381 LenC2= 10340 LenP2D= 30986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.00D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 238 238 238 238 238 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2496.65326034688 -2495.81725646317 0.836003883705 -2496.86235086737 -1.045094404194 -2497.01127453610 -0.148923668728 -2497.08312707287 -0.071852536779 -2497.09141649039 -0.008289417516 -2497.09228130958 -0.000864819187 -2497.09245080099 -0.000169491410 -2497.09250073271 -0.000049931720 -2497.09250658579 -0.000005853086 -2497.09285265018 -0.000346064386 -2497.09285166373 0.000000986444 -2497.09285310597 -0.000001442233 -2497.09285336458 -0.000000258611 -2497.09285344759 -0.000000083015 -2497.09285345508 -0.000000007484 -2497.09285345553 -0.000000000454 -2497.09285345557 -0.000000000042 -2497.09285345558 -0.000000000007 -2497.09285346 19 2.488712219602e+03 -1.008715324723e+04 3.006584857443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441513. IVT= 240988 IEndB= 240988 NGot= 939524096 MDV= 270033704 LenX= 270033704 LenY= 269960363 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= 36585 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679210207. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.72D-14 1.04D-09 XBig12= 5.84D+02 9.68D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.72D-14 1.04D-09 XBig12= 1.63D+02 2.51D+00. 93 vectors produced by pass 2 Test12= 1.72D-14 1.04D-09 XBig12= 1.39D+00 1.11D-01. 93 vectors produced by pass 3 Test12= 1.72D-14 1.04D-09 XBig12= 1.97D-03 4.58D-03. 89 vectors produced by pass 4 Test12= 1.72D-14 1.04D-09 XBig12= 8.56D-07 9.02D-05. 29 vectors produced by pass 5 Test12= 1.72D-14 1.04D-09 XBig12= 9.02D-11 7.50D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.04D-09 XBig12= 1.57D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 7.42D-15 Solved reduced A of dimension 493 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.200 -39.132 240.279 7.484 11.945 129.876 535.284 -73.391 530.455 33.373 46.352 263.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2500.300S 2018-02-23T00:05:01.000+01:00 -100.72559 -100.71920 -88.13320 -88.12808 -18.83549 -18.78861 -14.02422 -10.05828 -10.00213 -10.00101 -9.99539 -9.99106 -9.96064 -9.95819 -9.95560 -9.94871 -9.94563 -9.94409 -9.92862 -9.92189 -9.92135 -9.91969 -9.20442 -9.19818 -7.73420 -7.72890 -7.03053 -7.02412 -7.01628 -7.01590 -7.01012 -7.00974 -5.75634 -5.75254 -5.75221 -5.74698 -5.74478 -5.73783 -1.03682 -0.96825 -0.90892 -0.84239 -0.80805 -0.79233 -0.77423 -0.76388 -0.74343 -0.71179 -0.70239 -0.68694 -0.67870 -0.64930 -0.59285 -0.58731 -0.56740 -0.55422 -0.54126 -0.51831 -0.47739 -0.47428 -0.46201 -0.45464 -0.45135 -0.44758 -0.43683 -0.42828 -0.41592 -0.41341 -0.40506 -0.39471 -0.38866 -0.38467 -0.37552 -0.36975 -0.36427 -0.35801 -0.35146 -0.33777 -0.32665 -0.32644 -0.31933 -0.31377 -0.29560 -0.29124 -0.28882 -0.28324 -0.27986 -0.26080 -0.25709 -0.25070 -0.24970 -0.23395 -0.22238 -0.20948 -0.08365 -0.07450 -0.07275 -0.06763 -0.05165 -0.04978 -0.04195 -0.02245 -0.01671 -0.00959 -0.00624 0.05847 0.06780 0.08052 0.09204 0.10409 0.10584 0.11274 0.12371 0.12531 0.13106 0.13276 0.13840 0.14051 0.15025 0.16422 0.17373 0.17716 0.19610 0.20391 0.21134 0.21787 0.23084 0.24352 0.25184 0.26169 0.26227 0.26443 0.26694 0.28615 0.29274 0.30498 0.30844 0.31398 0.32303 0.32373 0.32694 0.33111 0.33581 0.34013 0.34245 0.34773 0.34960 0.35072 0.35986 0.36707 0.36856 0.37668 0.38138 0.38876 0.39170 0.39445 0.39694 0.40429 0.40834 0.41079 0.41699 0.41934 0.42939 0.43835 0.45708 0.47468 0.48679 0.49175 0.49571 0.50354 0.50490 0.51877 0.52627 0.54286 0.56285 0.56738 0.58059 0.58085 0.59573 0.59708 0.60289 0.61018 0.61238 0.62073 0.62871 0.63211 0.66903 0.67395 0.68112 0.68816 0.69431 0.70796 0.71850 0.72327 0.74258 0.75245 0.76187 0.78968 0.81127 0.83346 0.84309 0.85276 0.87002 0.88387 0.90260 0.91054 0.92197 0.93423 0.93702 0.95874 0.96945 0.98297 0.99639 0.99952 1.01188 1.01334 1.04409 1.06688 1.12696 1.12890 1.14777 1.17425 1.18362 1.22544 1.24979 1.26379 1.28961 1.39502 1.43415 1.46707 1.65838 1.72801 5.07475 5.08520 5.10792 5.12156 5.18211 5.22168 5.85755 5.86894 5.88583 5.89227 5.89433 5.90999 7.40338 7.50117 8.75427 8.85284 22.23032 22.27837 22.34890 22.43730 22.46999 22.52164 22.54053 22.55836 22.57651 22.59797 22.63013 22.64229 22.65095 22.73946 22.75816 31.53077 41.50713 41.52197 191.65691 191.77358 217.64849 217.76524 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 Cl Cl S S O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.009035 -0.034799 0.297145 0.293341 -0.303013 -0.154136 0.010127 -0.351096 0.384873 -0.481276 -0.273839 -0.335853 -0.238031 -0.208483 -0.784856 0.513445 -0.252989 -0.311055 0.318368 -0.203040 -0.198103 -0.101468 0.247753 0.256575 0.340190 0.303246 0.233044 0.233656 0.261073 0.283809 0.264427 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 20 21 22 Cl Cl S S O O N C C C C C C C C C C C C C C C -0.009035 -0.034799 0.297145 0.293341 -0.303013 -0.154136 0.010127 -0.351096 0.384873 -0.481276 -0.026086 -0.079278 -0.004987 0.025173 -0.141420 0.513445 -0.252989 -0.049982 0.318368 0.080769 0.066324 -0.101468 0.00000 -3.95623747e-01 -1.22355713e-01 4.75395368e-01 3.34200336e+02 -3.91316616e+01 2.40278955e+02 7.48426164e+00 1.19450699e+01 1.29876384e+02 -8.1540 -3.5524 -1.3811 -0.0010 -0.0003 0.0007 5.9568 9.0877 20.2871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.3026 8.8583 20.2568 39.0175 46.9789 50.2139 92.5227 130.4822 133.5180 162.2630 163.7478 185.4571 187.4639 215.7509 266.0718 283.8874 296.6583 334.0732 348.0238 370.3338 383.1497 413.6621 428.9935 442.8901 481.7859 486.7261 510.0044 528.6666 548.1166 581.1381 582.9848 616.8211 626.2551 651.0016 672.8972 677.5543 716.2737 730.7895 736.7746 765.3242 783.9526 825.0063 837.8801 863.1288 864.6532 875.4195 904.6072 920.7071 946.3259 948.0846 985.2291 1016.9451 1022.6133 1039.4307 1048.1384 1077.3798 1119.1605 1134.9963 1169.6095 1197.2335 1210.8708 1225.5883 1242.6272 1267.7251 1276.6781 1363.2780 1377.2978 1377.4952 1413.4842 1431.3188 1444.3436 1450.9679 1478.3367 1570.1316 1580.2215 1585.1805 1602.3861 1696.4217 2992.6128 3134.2368 3138.4536 3152.2389 3166.2313 3166.3784 3176.9287 3184.7093 3187.4081 9.4842 10.4222 8.0908 14.5880 10.3747 9.9167 7.2359 8.7624 5.1292 8.0107 6.5232 5.9204 14.9312 10.4724 11.4313 6.0217 5.0617 7.2957 11.6544 10.8994 8.8285 5.9629 3.1306 3.4042 5.8235 8.8047 6.3382 5.2131 4.5015 5.7144 7.3192 9.5490 9.5539 5.2852 7.1061 7.3317 4.8504 2.6931 5.5286 1.5277 5.0238 1.7032 6.4554 1.3814 1.4055 7.2944 2.0926 9.6742 1.3838 1.3688 1.3208 2.2207 4.8418 5.3569 3.2583 2.3286 1.5346 1.3533 1.1227 3.3147 1.1953 2.7754 1.3233 1.3816 1.5354 5.3804 5.0761 4.9044 1.1076 2.8233 2.5704 2.6912 10.8530 6.3372 8.8817 7.3576 7.1647 11.6352 1.0661 1.0965 1.0858 1.0904 1.0957 1.0893 1.0999 1.0940 1.0971 0.0002 0.0005 0.0020 0.0131 0.0135 0.0147 0.0365 0.0879 0.0539 0.1243 0.1031 0.1200 0.3092 0.2872 0.4768 0.2859 0.2625 0.4797 0.8317 0.8807 0.7636 0.6012 0.3395 0.3934 0.7964 1.2289 0.9713 0.8584 0.7968 1.1370 1.4656 2.1406 2.2077 1.3197 1.8957 1.9831 1.4662 0.8474 1.7682 0.5272 1.8191 0.6830 2.6702 0.6063 0.6191 3.2936 1.0089 4.8318 0.7301 0.7249 0.7554 1.3531 2.9832 3.4100 2.1090 1.5925 1.1325 1.0272 0.9049 2.7993 1.0326 2.4562 1.2039 1.3082 1.4745 5.8916 5.6734 5.4829 1.3038 3.4079 3.1593 3.3382 13.9748 9.2049 13.0672 10.8928 10.8388 19.7283 5.6256 6.3462 6.3011 6.3840 6.4717 6.4344 6.5406 6.5372 6.5670 0.3147 0.3629 0.0544 0.3296 0.9229 0.4696 0.9511 0.7189 5.6879 3.5515 0.0684 2.0458 0.7428 3.1718 1.8538 3.1162 26.8927 4.1039 2.0512 1.9988 7.5062 2.8387 7.5701 11.7715 4.2920 0.3695 1.8004 8.5332 9.9214 0.6795 1.7989 6.2544 25.7390 2.9483 7.8924 3.4308 3.6430 18.7285 70.3986 82.3322 58.6231 35.4242 7.8614 1.2517 19.2487 119.5383 13.1789 177.3398 2.8146 1.7452 0.0609 6.7737 212.7172 5.3058 540.2632 18.3005 6.5473 0.3170 0.1308 123.0557 13.9151 7.3680 7.5616 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