Gaussian 09 GINC-KIMIK2030 CBGUSER 000295771 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 329.0773999999998 0 1 AuxInfo=1/0/N:22,21,20,13,14,15,19,18,11,12,10,16,17,2,1,9,7,5,6,8,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.2,21.1/rA:35ClClOO1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s6;s5;s10;s11;s11;s7s12;s3s4s12;s6s7s8;s1s14;s2s13;s18s19;s3;s21;s5;s13;s14;s15;s20;s21;s21;s8;s22;s22;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3179.inp" -scrdir="/scratch/" chk=000295771.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 000295771 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 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 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 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 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 18 19 20 21 21 21 22 22 22 18 19 16 21 16 10 11 23 10 17 15 17 9 17 30 34 35 12 13 14 15 16 19 24 18 25 26 20 20 27 22 28 29 31 32 33 1.7257 1.7236 1.3702 1.4759 1.2248 1.3872 1.4275 1.0535 1.375 1.3827 1.338 1.4048 1.4137 1.3747 1.0264 1.033 1.0324 1.4375 1.4155 1.4051 1.42 1.451 1.3915 1.0913 1.3953 1.0929 1.1048 1.3949 1.3985 1.0899 1.5119 1.1036 1.1036 1.0972 1.0991 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 10 10 11 10 15 9 9 17 8 8 34 5 5 6 5 5 13 10 10 15 11 11 19 11 11 18 7 7 12 3 3 4 6 6 7 1 1 14 2 2 13 18 18 19 3 3 3 22 22 28 21 21 21 31 31 32 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 11 23 23 17 17 17 30 30 34 35 35 6 12 12 13 14 14 15 16 16 19 24 24 18 25 25 12 26 26 4 12 12 7 8 8 14 20 20 13 20 20 19 27 27 22 28 29 28 29 29 31 32 33 32 33 33 116.417 127.9532 116.1398 115.8464 117.2132 116.1324 124.6032 114.0264 121.334 110.2636 110.0575 105.5142 119.6371 119.7802 120.5791 115.9478 123.8156 120.2003 117.465 121.9232 120.6112 118.66 121.0641 120.2749 118.526 121.1657 120.3079 123.3576 116.9656 119.6765 120.6956 112.1334 127.1707 125.2462 118.3389 116.4145 118.3959 118.6497 122.9542 118.7764 118.5677 122.6556 116.9976 121.5939 121.4085 103.496 107.5161 107.4763 113.863 113.856 110.0396 111.1341 111.5456 111.5674 107.8399 107.8473 106.6896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 11 11 23 23 10 10 23 23 17 17 10 10 17 17 15 15 17 17 30 30 9 9 30 30 5 5 6 6 5 5 14 14 5 5 13 13 10 10 16 16 10 10 15 15 11 11 24 24 11 11 25 25 1 1 14 14 2 2 13 13 3 3 3 28 28 28 29 29 29 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 16 16 21 21 21 10 10 10 10 11 11 11 11 10 10 17 17 15 15 17 17 9 9 9 9 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 4 12 22 28 29 6 12 6 12 13 14 13 14 5 12 7 8 12 26 6 8 34 35 34 35 6 7 6 7 15 16 15 16 19 24 19 24 18 25 18 25 7 26 7 26 3 4 3 4 2 20 2 20 1 20 1 20 19 27 19 27 18 27 18 27 31 32 33 31 32 33 31 32 33 0.0622 179.8708 -179.8043 -59.006 59.4241 0.6604 179.9751 -176.3669 2.9478 -159.1529 23.0407 17.8818 -159.9246 179.146 -0.1631 0.7709 -179.4579 -0.1439 -179.9733 -0.6218 179.603 55.5081 -60.4891 -122.3168 121.6861 1.5946 -178.614 179.2686 -0.9401 -179.8197 -0.0895 -0.5116 179.2186 -178.4653 1.9029 -0.574 179.7941 178.6665 -1.0996 0.9488 -178.8173 0.6813 -179.4937 -179.0526 0.7724 178.6701 -1.5364 -1.6081 178.1854 -179.908 -0.0992 -0.2731 179.5357 179.476 -0.687 -0.7558 179.0812 179.8733 -0.0392 0.0367 -179.8758 -179.825 0.0877 0.3659 -179.7215 -179.8067 -59.4258 59.788 63.794 -175.8251 -56.6113 -63.4584 56.9225 176.1363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 210 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= 13861 NPrTT= 69877 LenC2= 11276 LenP2D= 34950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.69D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00609 0.00687 0.00692 0.01400 0.01470 0.01591 0.01630 0.01765 0.01769 0.01807 0.01897 0.01990 0.02019 0.02031 0.02068 0.02079 0.02086 0.02127 0.02130 0.02146 0.02162 0.02177 0.02294 0.02943 0.04583 0.04949 0.05460 0.05680 0.05710 0.05853 0.06482 0.11148 0.13484 0.14631 0.15949 0.15999 0.16000 0.16000 0.16001 0.16006 0.16014 0.16073 0.16102 0.16567 0.18579 0.22033 0.22194 0.23227 0.23407 0.23540 0.23891 0.24877 0.24970 0.24999 0.25000 0.25007 0.25049 0.25071 0.25304 0.26558 0.28311 0.31449 0.33089 0.33195 0.33286 0.33293 0.33787 0.33836 0.34001 0.34211 0.34686 0.34848 0.34928 0.35469 0.37548 0.38445 0.39942 0.40803 0.41219 0.41889 0.42288 0.42377 0.43300 0.43591 0.44016 0.44651 0.45821 0.45905 0.46429 0.47348 0.47674 0.48861 0.51139 0.53052 0.57339 0.58587 0.70579 0.94311 RFO step: Lambda=-2.74543408D-07. 1 2 3 0.00110247 0.00000191 0.00000000 0.00000172 0.00000059 0.00000059 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 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 3.45055 3.44247 2.62273 2.83109 2.41399 2.60640 2.66872 1.97067 2.58373 2.57733 2.55529 2.62019 2.66556 2.60184 1.92978 1.94391 1.94385 2.74576 2.69399 2.68774 2.68742 2.76798 2.64923 2.06802 2.65164 2.05814 2.06683 2.66053 2.66434 2.06284 2.88079 2.08753 2.08753 2.08851 2.08486 2.08486 2.02792 2.28099 1.95336 2.04883 2.04677 2.00173 2.18545 2.04908 2.04864 1.95056 1.95057 1.94782 2.10099 2.07787 2.10432 2.02987 2.16383 2.08948 2.02793 2.12671 2.12855 2.07757 2.10398 2.10164 2.06514 2.07820 2.13984 2.16718 2.03643 2.07957 2.12356 1.98339 2.17624 2.21843 2.06048 2.00427 2.05888 2.06363 2.16067 2.06997 2.06656 2.14666 2.02685 2.12975 2.12659 1.86084 1.88805 1.88802 1.96742 1.96739 1.88903 1.91239 1.93789 1.93785 1.89024 1.89025 1.89394 -0.00066 -3.14145 -3.14089 -1.02053 1.02198 0.00285 -3.13921 -3.14090 0.00022 3.13944 -0.00221 0.00011 -3.14155 3.14107 -0.00005 -0.00027 3.14019 -0.00011 3.14151 0.00035 -3.14014 1.09112 -1.10595 -2.04391 2.04221 0.00422 -3.13837 3.13924 -0.00334 -3.14088 0.00080 0.00024 -3.14126 3.14156 0.00002 0.00003 -3.14151 3.14147 -0.00024 -0.00018 3.14129 -0.00016 3.14141 3.14134 -0.00028 3.14016 -0.00059 -0.00133 3.14110 -3.14151 0.00012 0.00003 -3.14152 -3.14134 0.00021 0.00037 -3.14126 3.14148 -0.00020 -0.00007 3.14143 3.14153 0.00003 -0.00010 3.14158 3.14140 -1.05453 1.05417 1.07228 -3.12365 -1.01495 -1.07271 1.01455 3.12325 0.00000 -0.00001 -0.00012 -0.00004 -0.00019 0.00001 0.00003 0.00007 -0.00002 0.00004 -0.00007 0.00006 -0.00007 -0.00009 0.00000 -0.00002 0.00000 -0.00005 0.00001 0.00001 0.00002 -0.00007 -0.00003 -0.00002 -0.00005 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00004 0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00003 0.00002 -0.00003 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00004 -0.00002 0.00006 -0.00007 0.00004 0.00004 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00003 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 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00009 0.00011 0.00007 0.00001 0.00007 -0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00004 0.00000 0.00008 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00007 -0.00015 0.00011 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00009 -0.00015 -0.00002 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0.00008 0.00006 -0.00013 -0.00003 -0.00008 0.00002 0.00009 0.00015 -0.00001 0.00004 -0.00007 0.00006 -0.00003 -0.00012 -0.00002 -0.00002 0.00001 0.00003 0.00003 0.00005 0.00002 -0.00011 -0.00005 -0.00004 -0.00008 -0.00002 0.00001 0.00002 0.00000 -0.00007 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00019 0.00012 -0.00017 0.00005 0.00003 0.00001 -0.00003 -0.00012 0.00017 0.00016 0.00007 -0.00012 0.00012 -0.00010 -0.00002 -0.00009 0.00012 -0.00003 0.00000 0.00007 -0.00007 -0.00007 0.00004 0.00003 -0.00004 -0.00003 0.00007 0.00002 -0.00005 0.00003 -0.00012 0.00005 0.00007 -0.00004 -0.00007 0.00011 -0.00010 -0.00008 0.00018 -0.00013 -0.00008 0.00021 -0.00025 0.00013 0.00012 -0.00007 -0.00002 -0.00003 0.00002 0.00003 0.00007 0.00018 -0.00001 -0.00001 -0.00005 -0.00005 -0.00006 0.00036 -0.00046 -0.00014 -0.00017 -0.00011 -0.00124 -0.00075 -0.00080 -0.00031 -0.00017 -0.00026 -0.00063 -0.00072 0.00044 -0.00006 -0.00036 0.00138 -0.00016 -0.00009 0.00047 -0.00122 0.00495 0.00494 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-0.00011 0.00009 0.00002 -0.00003 -0.00006 0.00009 -0.00010 -0.00008 0.00018 -0.00012 -0.00009 0.00021 -0.00024 0.00012 0.00012 -0.00006 -0.00002 -0.00002 0.00002 0.00003 0.00005 0.00008 0.00000 0.00000 -0.00003 -0.00004 -0.00002 0.00022 -0.00037 -0.00018 -0.00020 -0.00017 -0.00135 -0.00085 -0.00075 -0.00025 0.00040 0.00034 -0.00023 -0.00029 0.00043 -0.00009 -0.00053 0.00150 -0.00019 -0.00022 0.00066 -0.00131 0.00634 0.00653 0.00199 0.00219 -0.00351 -0.00173 0.00084 0.00262 -0.00003 -0.00017 0.00048 0.00033 0.00004 0.00000 0.00010 0.00006 0.00002 -0.00015 -0.00005 -0.00021 -0.00033 -0.00030 -0.00019 -0.00016 0.00039 -0.00023 0.00023 -0.00038 -0.00005 -0.00007 -0.00001 -0.00003 -0.00009 -0.00003 0.00008 0.00013 0.00011 0.00014 0.00006 0.00009 -0.00003 -0.00006 0.00000 -0.00003 -0.00006 -0.00004 -0.00006 0.00000 0.00001 -0.00001 -0.00010 -0.00009 -0.00011 3.45072 3.44263 2.62268 2.83107 2.41397 2.60639 2.66877 1.97082 2.58370 2.57737 2.55526 2.62025 2.66561 2.60175 1.92976 1.94391 1.94386 2.74578 2.69402 2.68778 2.68742 2.76781 2.64917 2.06798 2.65155 2.05813 2.06684 2.66053 2.66432 2.06278 2.88074 2.08753 2.08752 2.08852 2.08484 2.08483 2.02803 2.28096 1.95330 2.04892 2.04678 2.00175 2.18541 2.04896 2.04882 1.95063 1.95049 1.94768 2.10110 2.07777 2.10432 2.02986 2.16385 2.08948 2.02795 2.12670 2.12854 2.07747 2.10402 2.10169 2.06508 2.07820 2.13990 2.16718 2.03638 2.07963 2.12345 1.98348 2.17626 2.21841 2.06041 2.00436 2.05879 2.06355 2.16085 2.06984 2.06647 2.14687 2.02661 2.12987 2.12670 1.86079 1.88802 1.88800 1.96743 1.96742 1.88907 1.91247 1.93790 1.93785 1.89021 1.89021 1.89392 -0.00044 3.14137 -3.14107 -1.02074 1.02180 0.00150 -3.14006 3.14153 -0.00002 3.13984 -0.00187 -0.00012 3.14135 3.14150 -0.00013 -0.00080 -3.14150 -0.00030 3.14129 0.00102 -3.14145 1.09745 -1.09941 -2.04192 2.04440 0.00071 -3.14010 3.14008 -0.00073 -3.14091 0.00063 0.00072 -3.14093 -3.14158 0.00002 0.00013 -3.14145 3.14149 -0.00038 -0.00023 3.14108 -0.00049 3.14110 3.14115 -0.00044 3.14055 -0.00082 -0.00110 3.14072 -3.14155 0.00005 0.00003 -3.14156 -3.14143 0.00018 0.00045 -3.14113 -3.14159 -0.00006 -0.00001 3.14152 3.14150 -0.00003 -0.00011 3.14155 3.14135 -1.05457 1.05411 1.07228 -3.12364 -1.01496 -1.07281 1.01446 3.12314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000031 0.006995 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.683390e-07 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 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 18 19 20 21 21 21 22 22 22 18 19 16 21 16 10 11 23 10 17 15 17 9 17 30 34 35 12 13 14 15 16 19 24 18 25 26 20 20 27 22 28 29 31 32 33 1.826 1.8217 1.3879 1.4981 1.2774 1.3792 1.4122 1.0428 1.3673 1.3639 1.3522 1.3865 1.4106 1.3768 1.0212 1.0287 1.0286 1.453 1.4256 1.4223 1.4221 1.4648 1.4019 1.0943 1.4032 1.0891 1.0937 1.4079 1.4099 1.0916 1.5244 1.1047 1.1047 1.1052 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 10 10 11 10 15 9 9 17 8 8 34 5 5 6 5 5 13 10 10 15 11 11 19 11 11 18 7 7 12 3 3 4 6 6 7 1 1 14 2 2 13 18 18 19 3 3 3 22 22 28 21 21 21 31 31 32 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 11 23 23 17 17 17 30 30 34 35 35 6 12 12 13 14 14 15 16 16 19 24 24 18 25 25 12 26 26 4 12 12 7 8 8 14 20 20 13 20 20 19 27 27 22 28 29 28 29 29 31 32 33 32 33 33 116.1912 130.6911 111.9194 117.3894 117.2714 114.6909 125.2169 117.4035 117.3785 111.7591 111.7593 111.6018 120.3781 119.0533 120.5686 116.3028 123.9786 119.7187 116.1918 121.8514 121.9568 119.0358 120.5493 120.415 118.3239 119.0722 122.6039 124.1704 116.6788 119.1508 121.6709 113.6398 124.6892 127.1069 118.0566 114.8364 117.9654 118.2374 123.7972 118.6003 118.4054 122.9943 116.1301 122.0255 121.8444 106.6186 108.1771 108.1757 112.7246 112.7232 108.2332 109.5718 111.0331 111.0307 108.3029 108.3033 108.5147 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 16 16 16 11 11 23 23 10 10 23 23 17 17 10 10 17 17 15 15 17 17 30 30 9 9 30 30 5 5 6 6 5 5 14 14 5 5 13 13 10 10 16 16 10 10 15 15 11 11 24 24 11 11 25 25 1 1 14 14 2 2 13 13 3 3 3 28 28 28 29 29 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 16 16 21 21 21 10 10 10 10 11 11 11 11 10 10 17 17 15 15 17 17 9 9 9 9 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 4 12 22 28 29 6 12 6 12 13 14 13 14 5 12 7 8 12 26 6 8 34 35 34 35 6 7 6 7 15 16 15 16 19 24 19 24 18 25 18 25 7 26 7 26 3 4 3 4 2 20 2 20 1 20 1 20 19 27 19 27 18 27 18 27 31 32 33 31 32 33 31 32 -0.038 180.0084 -179.9599 -58.4722 58.5549 0.1632 -179.8635 180.0395 0.0128 179.8769 -0.1266 0.0062 180.0026 179.9702 -0.0027 -0.0157 -180.0804 -0.0065 179.995 0.0202 -179.9169 62.5163 -63.3661 -117.1073 117.0103 0.2417 -179.8151 179.8654 -0.1915 -179.9593 0.0459 0.0139 -179.9808 -180.0018 0.0012 0.0015 -179.9954 179.9931 -0.0135 -0.0106 179.9828 -0.0091 179.9893 179.9856 -0.0159 179.9182 -0.0337 -0.0763 179.9718 -179.9951 0.007 0.0018 -179.996 -179.9855 0.0121 0.0213 -179.981 -180.0064 -0.0117 -0.004 179.9906 179.9963 0.0016 -0.0058 179.9995 179.9891 -60.4202 60.3995 61.4373 -178.972 -58.1524 -61.4615 58.1292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.0773999999998 AuxInfo=1/0/N:22,21,20,13,14,15,19,18,11,12,10,16,17,2,1,9,7,5,6,8,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.2,21.1/rA:35ClClOO1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s6;s5;s10;s11;s11;s7s12;s3s4s12;s6s7s8;s1s14;s2s13;s18s19;s3;s21;s5;s13;s14;s15;s20;s21;s21;s8;s22;s22;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372233 0.000000 9.232523 8.794288 0.000000 7.864420 6.640806 2.256315 0.000000 5.184622 5.091631 4.248766 2.722153 0.000000 4.986273 6.868172 4.781543 4.330878 2.387781 0.000000 7.321088 9.135474 4.027046 4.814787 4.210290 2.475282 0.000000 5.904869 8.942312 6.187323 6.395722 4.754817 2.367669 2.362472 0.000000 4.899538 8.554021 7.296641 7.153823 5.066643 2.834483 3.703696 1.413667 0.000000 5.622207 6.397781 3.692462 2.961363 1.387232 1.374995 2.823197 3.607587 4.208606 0.000000 3.988855 3.998640 5.671494 3.989476 1.427500 2.945962 5.220693 5.168982 5.084779 2.529422 0.000000 7.039291 7.470325 2.341100 2.398544 2.443736 2.442993 2.428219 4.113010 5.065649 1.437534 3.808921 0.000000 4.509203 2.686348 6.344232 4.344716 2.410328 4.297897 6.487823 6.520435 6.378463 3.718734 1.415506 4.818177 0.000000 2.686062 4.513347 6.619913 5.189979 2.498899 2.886428 5.339565 4.692221 4.282842 3.096586 1.405080 4.512612 2.445165 0.000000 7.726008 8.765048 2.690916 3.649972 3.715872 2.793007 1.338035 3.564541 4.793181 2.442507 4.970504 1.420004 6.097511 5.420309 0.000000 7.957241 7.477286 1.370173 1.224825 2.893913 3.777324 3.738706 5.563428 6.493560 2.525409 4.310356 1.450966 4.984805 5.310795 2.494001 0.000000 5.979792 8.236402 4.859230 5.035639 3.631034 1.382656 1.404797 1.374653 2.468863 2.353964 4.326540 2.738614 5.666666 4.186414 2.327999 4.189301 0.000000 1.725704 3.969328 7.953407 6.373598 3.745588 4.200209 6.666055 5.747290 5.061525 4.475151 2.406961 5.890835 2.783505 1.395262 6.805509 6.619859 5.440260 0.000000 3.972875 1.723633 7.729060 5.722306 3.688175 5.246569 7.593445 7.281237 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AuxInfo=1/0/N:22,21,20,13,14,15,19,18,11,12,10,16,17,2,1,9,7,5,6,8,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.2,21.1/rA:35ClClOO1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s6;s5;s10;s11;s11;s7s12;s3s4s12;s6s7s8;s1s14;s2s13;s18s19;s3;s21;s5;s13;s14;s15;s20;s21;s21;s8;s22;s22;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558387 0.000000 9.413271 8.754781 0.000000 7.930032 6.468499 2.328042 0.000000 5.277844 5.183973 4.272413 2.676515 0.000000 5.075034 7.097574 4.836256 4.328161 2.383067 0.000000 7.415537 9.327033 4.125191 4.876995 4.208111 2.462598 0.000000 5.956626 9.227363 6.244785 6.398237 4.732525 2.349943 2.328495 0.000000 4.911535 8.910186 7.358843 7.153507 5.060074 2.832215 3.674099 1.410551 0.000000 5.718308 6.530011 3.748515 2.964243 1.379250 1.367253 2.828973 3.586794 4.199002 0.000000 4.100812 4.110359 5.670075 3.882328 1.412225 2.993396 5.248362 5.208959 5.150957 2.537041 0.000000 7.168839 7.550805 2.387902 2.430454 2.441298 2.449740 2.451739 4.107884 5.071671 1.452993 3.809687 0.000000 4.620707 2.780086 6.284001 4.156164 2.410587 4.396749 6.553774 6.634414 6.539833 3.749972 1.425600 4.815416 0.000000 2.775970 4.632796 6.691747 5.157690 2.502484 2.904358 5.363687 4.692419 4.277552 3.109237 1.422291 4.549544 2.462843 0.000000 7.839105 8.881294 2.774735 3.709956 3.704656 2.777790 1.352203 3.541217 4.775904 2.440839 4.974110 1.422124 6.114676 5.446417 0.000000 8.095201 7.451787 1.387892 1.277427 2.896020 3.794383 3.784162 5.572468 6.511740 2.550086 4.286043 1.464750 4.916377 5.348058 2.524474 0.000000 6.062161 8.460443 4.913987 5.038597 3.606201 1.363862 1.386544 1.376835 2.474923 2.332032 4.353417 2.731406 5.747346 4.195915 2.305933 4.196124 0.000000 1.825951 4.075038 8.009954 6.308357 3.750877 4.261610 6.723447 5.815283 5.142472 4.502723 2.426030 5.932860 2.794770 1.403186 6.849115 6.643456 5.499102 0.000000 4.078046 1.821674 7.684822 5.547599 3.697494 5.364777 7.681915 7.430625 7.088524 4.957932 2.436746 6.136244 1.401914 2.811132 7.378851 6.314242 6.727309 2.391324 0.000000 2.783672 2.783871 8.496398 6.528420 4.272230 5.362565 7.805525 7.126726 6.531085 5.314911 2.862323 6.658446 2.471012 2.479697 7.745563 7.108509 6.673364 1.407893 1.409906 0.000000 10.493557 9.077106 1.498147 2.731952 5.227893 6.196859 5.622393 7.729581 8.809603 4.997552 6.547095 3.763833 6.885114 7.724922 4.272664 2.450740 6.386263 8.960539 8.271123 9.255302 0.000000 11.808503 10.601511 2.423788 4.223048 6.595828 7.240873 6.191598 8.453727 9.658183 6.171083 7.957354 4.801545 8.378064 9.063888 4.912575 3.716053 7.185451 10.346444 9.770636 10.716180 1.524450 0.000000 6.173698 5.148045 3.740681 1.776234 1.042835 3.265118 4.689031 5.579463 6.033123 2.015861 2.106392 2.492599 2.548109 3.413469 3.901387 2.368331 4.347870 4.532346 3.946287 4.802414 4.467167 5.914190 0.000000 5.714999 2.902976 5.852129 3.578578 2.627610 4.915881 6.820303 7.241197 7.318570 3.999490 2.194510 4.783468 1.094350 3.458579 6.172286 4.554069 6.208116 3.889049 2.171717 3.455376 6.240052 7.759546 2.305500 0.000000 2.929974 5.721798 6.579179 5.391560 2.749524 2.177407 4.602815 3.655702 3.189022 2.836631 2.171287 4.271033 3.444164 1.089119 4.915770 5.321131 3.326894 2.191352 3.900166 3.471031 7.764703 8.997616 3.778031 4.352794 0.000000 8.930864 9.723362 2.416488 4.021248 4.605367 3.871406 2.086316 4.410747 5.725048 3.441410 5.939737 2.175765 6.990859 6.504639 1.093717 2.745250 3.297383 7.907659 8.302786 8.754463 3.832282 4.164192 4.621984 6.927017 6.005397 0.000000 2.931393 2.931226 9.580187 7.579689 5.363646 6.372773 8.829423 8.006651 7.286663 6.393620 3.953927 7.747355 3.461448 3.468786 8.817385 8.192477 7.654448 2.191747 2.191689 1.091606 10.310688 11.781841 5.872650 4.356983 4.376106 9.834826 0.000000 10.453663 8.715315 2.120683 2.667818 5.214825 6.409697 6.073804 8.077516 9.085176 5.159181 6.456220 4.068776 6.663402 7.691194 4.741594 2.704474 6.724035 8.865189 8.018746 9.063857 1.104674 2.201212 4.380969 5.950296 7.820777 4.420593 10.095479 0.000000 10.451698 8.713408 2.120666 2.668444 5.214812 6.409429 6.073992 8.076868 9.085017 5.159063 6.455302 4.069041 6.662166 7.689975 4.742022 2.705047 6.723875 8.863449 8.017005 9.061888 1.104674 2.201194 4.381418 5.949371 7.819875 4.421413 10.093271 1.790039 0.000000 6.894438 10.234295 6.570921 7.039369 5.619519 3.262447 2.454142 1.021193 2.087686 4.385942 6.191626 4.651548 7.614776 5.713175 3.797025 6.090449 2.057102 6.829250 8.443027 8.146826 8.069065 8.626831 6.401214 8.178223 4.675959 4.474964 9.019597 8.479976 8.479871 0.000000 12.651917 11.028071 3.395888 4.858871 7.389701 8.231283 7.285055 9.532105 10.714198 7.099653 8.704987 5.781775 8.983882 9.885472 5.992305 4.578253 8.246785 11.121215 10.353432 11.385681 2.161984 1.105192 6.616366 8.266203 9.898764 5.267742 12.430061 2.548909 2.549042 9.725358 0.000000 11.963949 11.041383 2.679375 4.651095 6.848083 7.276544 6.031605 8.313749 9.560253 6.302154 8.225761 4.903765 8.738537 9.259669 4.827425 3.995509 7.101425 10.570203 10.131784 11.014764 2.179082 1.103261 6.249791 8.184202 9.118569 3.994989 12.087836 3.115425 2.549435 8.414020 1.790101 0.000000 11.965476 11.042866 2.679166 4.650656 6.847934 7.276518 6.031071 8.314053 9.560098 6.302026 8.226339 4.903294 8.739395 9.260505 4.826675 3.994943 7.101266 10.571504 10.133084 11.016270 2.179051 1.103260 6.249359 8.184828 9.119128 3.993713 12.089574 2.549561 3.115388 8.413778 1.790104 1.790920 0.000000 4.416258 8.469244 7.496126 7.108655 4.891904 2.869789 4.062043 2.030668 1.028675 4.181652 4.845072 5.176383 6.189246 3.896922 5.042835 6.567221 2.805860 4.677645 6.661157 6.056083 8.908960 9.830194 5.884373 7.008691 2.852841 6.029757 6.782602 9.060263 9.226415 2.764089 10.863041 9.845952 9.690057 0.000000 4.416237 8.474757 7.502411 7.116476 4.900172 2.877066 4.066446 2.030643 1.028640 4.189324 4.852193 5.183405 6.196037 3.902535 5.048546 6.574468 2.810900 4.681242 6.666671 6.060039 8.915471 9.836005 5.892817 7.016095 2.858692 6.035046 6.785551 9.233542 9.066694 2.763592 10.869055 9.695413 9.851406 1.701583 0.000000 0.2729144 0.1332166 0.0896687 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= 245 245 245 245 245 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 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= 69877 LenC2= 11218 LenP2D= 34673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.61D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1845.77069551500 -1845.77370738144 -0.003011866443 -1846.05739000115 -0.283682619710 -1845.96917382001 0.088216181141 -1846.15116170795 -0.181987887936 -1846.15728174875 -0.006120040803 -1846.15812925491 -0.000847506160 -1846.15851535866 -0.000386103752 -1846.15852851752 -0.000013158860 -1846.15860126379 -0.000072746271 -1846.15860022205 0.000001041747 -1846.15860171008 -0.000001488031 -1846.15860172221 -0.000000012128 -1846.15860177274 -0.000000050535 -1846.15860177742 -0.000000004677 -1846.15860177758 -0.000000000158 -1846.15860177763 -0.000000000050 -1846.15860177761 0.000000000019 -1846.15860178 18 1.840067435714e+03 -8.277034381496e+03 2.625770376432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05736914e+00 -3.89545737e-01 -5.66062091e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 8 8 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 0.022524869 0.036956440 0.012982593 0.022766877 -0.037643779 -0.012655038 -0.012216118 0.009779215 -0.000098864 0.044769520 -0.054669835 0.001484077 0.005150108 -0.004361786 -0.000175699 -0.007342108 0.009486500 0.000157403 0.012456185 0.021958887 -0.001226585 -0.004312807 0.005060063 -0.001235829 0.011315376 -0.007181196 0.000915185 0.003994937 0.001943350 -0.000129101 -0.017549611 -0.005726375 -0.001380658 -0.000611685 0.002810147 -0.000166235 -0.006099433 0.001096287 0.000660736 -0.004414330 0.009885178 0.003821856 -0.003209307 -0.004538984 0.000057175 -0.026149364 0.041198794 -0.001335577 -0.008979592 -0.019853230 0.001652462 -0.013877512 -0.022039328 -0.007520729 -0.011416461 0.020362123 0.007689926 0.005976218 -0.000717737 -0.000611707 -0.000221411 0.002641500 -0.000083702 -0.009415958 -0.002575862 0.000246773 -0.002120522 0.015703208 -0.000417899 -0.001629407 -0.001224342 -0.000735412 -0.000457312 -0.003776664 -0.002697045 0.007734146 0.000862812 -0.000035773 0.001659928 -0.000131790 -0.000144278 -0.001386314 -0.003910283 0.001287405 -0.001399607 -0.003977828 -0.000973911 -0.001768911 -0.009451070 0.000846002 -0.002194077 -0.004928754 0.000221575 0.001138811 0.000708715 0.003766562 0.001043272 0.000415898 -0.003881116 -0.002275619 0.002163086 -0.004851457 -0.001482782 0.003676640 0.004566883 0.054669835 0.012323376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1846.17781060656 -1846.17785197145 -0.000041364889 -1846.17790062977 -0.000048658327 -1846.17789924322 0.000001386555 -1846.17790115114 -0.000001907918 -1846.17790111393 0.000000037208 -1846.17790120201 -0.000000088083 -1846.17790120594 -0.000000003929 -1846.17790120626 -0.000000000315 -1846.17790120636 -0.000000000106 -1846.17790120636 0.000000000007 -1846.17790121 11 1.839358623585e+03 -8.235251533238e+03 2.605280240361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.711557 -100.710985 -18.819089 -18.776354 -14.066197 -14.053216 -14.032428 -14.016609 -14.013947 -10.047487 -10.022297 -10.017390 -9.982831 -9.981577 -9.981052 -9.968928 -9.965856 -9.941405 -9.932387 -9.931327 -9.921791 -9.905393 -9.190563 -9.189984 -7.016463 -7.015784 -7.002521 -7.002170 -7.001994 -7.001669 -1.021549 -0.957461 -0.943495 -0.917098 -0.887776 -0.834828 -0.823083 -0.796187 -0.774276 -0.754024 -0.733068 -0.710296 -0.690137 -0.680082 -0.633546 -0.617633 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6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97466 1.01022 1.08823 0.93124 1.79698 1.78801 1.80251 0.22774 0.22848 0.22790 0.85004 0.73529 0.91403 0.84999 0.68858 0.98286 0.74384 1.22402 0.97468 1.01022 1.08944 0.92990 1.79908 1.78581 1.80256 0.22751 0.22859 0.22784 0.87760 0.70817 0.91541 0.88738 0.64032 0.97993 1.13239 0.85928 0.94932 0.90392 1.04792 1.10880 1.26214 0.22853 0.32165 0.46707 1.13249 0.85923 0.96513 0.88131 1.19331 1.13413 1.05934 0.37510 0.31033 0.41958 1.15908 0.83111 0.81857 0.77484 0.96820 1.02582 1.14060 0.11770 0.18997 0.45065 1.15959 0.83045 0.87179 0.72526 1.12942 0.91551 0.93303 0.31078 -0.06889 0.33640 1.15975 0.83033 0.88674 0.73969 0.98236 1.05699 0.89322 0.05674 0.14292 0.30865 1.15912 0.83124 0.82504 0.69884 0.91103 0.97396 1.21397 0.08622 0.16511 0.46252 1.15936 0.83111 0.84619 0.76164 0.81136 1.25575 0.97857 0.11297 0.56385 0.19183 1.17439 0.81398 0.77255 0.28586 0.90759 0.86439 0.77615 0.06363 -0.04665 0.17607 1.17439 0.81409 0.76702 0.31036 0.82105 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0.50673 0.20962 0.51278 0.25505 0.51279 0.25505 0.48687 0.16673 0.50680 0.27755 0.50848 0.25954 0.50847 0.25956 0.49615 0.19626 0.49617 0.19616 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 Cl O O 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 -0.064624 -0.052286 -0.281024 -0.329944 -0.476555 -0.143350 -0.057385 -0.327054 -0.512626 0.212053 0.478577 0.014912 -0.464158 -0.286232 -0.343939 0.246827 -0.008875 -0.055238 -0.026160 -0.288172 -0.221651 -0.671520 0.383709 0.271414 0.333777 0.280270 0.283649 0.232165 0.232167 0.346400 0.215652 0.231985 0.231970 0.307599 0.307667 0.00000 -1.43194276e+00 -3.02912148e-01 4.12096163e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6396 -0.7699 0.0105 3.7202 -136.4477 -142.7109 -142.2337 13.2193 -0.1829 -0.0357 4.0164 -2.2468 -1.7696 13.2193 -0.1829 -0.0357 -284.1726 -1.4044 -13.7534 -111.0366 -57.8077 -3.9023 -65.3490 9.5302 -4.2151 0.8276 -9215.3474 -4718.9892 -162.8760 262.0915 -3.3143 9.3609 11.4299 1.7233 10.3710 -2323.0449 -1663.2150 -774.1462 0.3347 -0.9455 -4.0465 0 -1846.1779012 4.477E-9 5.451E-5 2.9860981,-1.6704495,-1.3156486,9.8282449,-0.1360174,-0.0265423 C01 [X(C13H13Cl2N5O2)] -1.4319428 -0.3029121 0.004121 @ 0.000000357 -0.000000990 -0.000006701 -0.000011228 0.000005042 -0.000000262 0.000117847 -0.000073282 -0.000032658 -0.000100878 0.000160365 -0.000040274 -0.000019700 -0.000004899 0.000054837 0.000025571 -0.000051537 -0.000016674 -0.000067030 -0.000101406 -0.000029982 0.000011540 -0.000079148 -0.000120809 -0.000097473 -0.000034655 0.000013576 -0.000020714 0.000062208 -0.000091789 0.000041764 0.000024387 -0.000025511 0.000036648 -0.000074052 -0.000016490 0.000005750 -0.000095372 -0.000009744 0.000050373 0.000051531 -0.000008249 0.000012294 0.000075978 -0.000013643 0.000006485 -0.000065193 0.000093153 0.000056518 0.000149318 0.000179063 -0.000128093 -0.000054164 0.000004249 -0.000083359 0.000089642 -0.000000100 0.000168613 -0.000029913 -0.000002138 -0.000040084 0.000013406 -0.000000948 0.000076949 -0.000016771 -0.000001238 -0.000041159 -0.000060457 0.000019461 0.000013795 0.000015244 0.000003683 0.000002531 -0.000003016 0.000019956 -0.000005214 0.000006788 0.000003222 -0.000034765 -0.000000861 0.000003665 -0.000003164 0.000016448 -0.000003617 0.000000256 0.000018204 0.000003893 0.000030957 0.000023079 0.000014798 -0.000026163 0.000018329 -0.000000077 -0.000007736 0.000004085 -0.000007906 -0.000007531 0.000003639 0.000008219 0.000012714 0.000017678 0.000027457 0.000023328 -0.000009657 -0.000020422 329.0773999999998 AuxInfo=1/0/N:22,21,20,13,14,15,19,18,11,12,10,16,17,2,1,9,7,5,6,8,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.2,21.1/rA:35ClClOO1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s6;s5;s10;s11;s11;s7s12;s3s4s12;s6s7s8;s1s14;s2s13;s18s19;s3;s21;s5;s13;s14;s15;s20;s21;s21;s8;s22;s22;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000295771 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H13Cl2N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.0773999999998 0 1 AuxInfo=1/0/N:22,21,20,13,14,15,19,18,11,12,10,16,17,2,1,9,7,5,6,8,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.2,21.1/rA:35ClClOO1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s6;s5;s10;s11;s11;s7s12;s3s4s12;s6s7s8;s1s14;s2s13;s18s19;s3;s21;s5;s13;s14;s15;s20;s21;s21;s8;s22;s22;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3917.inp" -scrdir="/scratch/" chk=000295771-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 000295771 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 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 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 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| 0.000186 0.000060 0.008407 0.002436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.200894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1944.4347733917 262 604 262 88 88 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 0 329.0773999999998 AuxInfo=1/0/N:22,21,20,13,14,15,19,18,11,12,10,16,17,2,1,9,7,5,6,8,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.2,21.1/rA:35ClClOO1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s6;s5;s10;s11;s11;s7s12;s3s4s12;s6s7s8;s1s14;s2s13;s18s19;s3;s21;s5;s13;s14;s15;s20;s21;s21;s8;s22;s22;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558387 0.000000 9.413271 8.754781 0.000000 7.930032 6.468499 2.328042 0.000000 5.277844 5.183973 4.272414 2.676515 0.000000 5.075035 7.097574 4.836256 4.328161 2.383068 0.000000 7.415537 9.327033 4.125191 4.876995 4.208111 2.462597 0.000000 5.956626 9.227362 6.244785 6.398237 4.732525 2.349942 2.328494 0.000000 4.911535 8.910185 7.358844 7.153507 5.060074 2.832214 3.674099 1.410552 0.000000 5.718307 6.530011 3.748515 2.964243 1.379250 1.367253 2.828973 3.586794 4.199002 0.000000 4.100812 4.110359 5.670075 3.882328 1.412225 2.993397 5.248362 5.208959 5.150957 2.537041 0.000000 7.168839 7.550805 2.387902 2.430454 2.441298 2.449740 2.451739 4.107884 5.071671 1.452993 3.809687 0.000000 4.620706 2.780085 6.284001 4.156164 2.410587 4.396750 6.553774 6.634414 6.539833 3.749973 1.425600 4.815416 0.000000 2.775969 4.632796 6.691747 5.157690 2.502485 2.904359 5.363687 4.692418 4.277551 3.109237 1.422291 4.549544 2.462844 0.000000 7.839105 8.881294 2.774736 3.709956 3.704656 2.777789 1.352203 3.541216 4.775904 2.440839 4.974110 1.422125 6.114677 5.446417 0.000000 8.095201 7.451787 1.387891 1.277428 2.896021 3.794383 3.784161 5.572467 6.511740 2.550086 4.286043 1.464750 4.916378 5.348059 2.524474 0.000000 6.062162 8.460443 4.913988 5.038598 3.606202 1.363862 1.386544 1.376834 2.474923 2.332033 4.353418 2.731406 5.747347 4.195916 2.305933 4.196124 0.000000 1.825951 4.075038 8.009955 6.308357 3.750877 4.261611 6.723447 5.815283 5.142472 4.502723 2.426030 5.932861 2.794771 1.403186 6.849115 6.643457 5.499103 0.000000 4.078045 1.821674 7.684822 5.547599 3.697493 5.364778 7.681915 7.430624 7.088523 4.957932 2.436746 6.136244 1.401914 2.811132 7.378851 6.314243 6.727310 2.391324 0.000000 2.783672 2.783871 8.496399 6.528420 4.272230 5.362566 7.805525 7.126726 6.531085 5.314912 2.862324 6.658447 2.471013 2.479698 7.745564 7.108510 6.673365 1.407893 1.409906 0.000000 10.493557 9.077106 1.498147 2.731953 5.227893 6.196859 5.622392 7.729581 8.809603 4.997552 6.547095 3.763832 6.885115 7.724922 4.272664 2.450740 6.386263 8.960539 8.271124 9.255302 0.000000 11.808503 10.601511 2.423788 4.223049 6.595828 7.240873 6.191598 8.453727 9.658183 6.171083 7.957355 4.801545 8.378064 9.063888 4.912575 3.716053 7.185452 10.346444 9.770636 10.716180 1.524449 0.000000 6.173699 5.148045 3.740681 1.776233 1.042835 3.265119 4.689031 5.579463 6.033123 2.015862 2.106392 2.492599 2.548110 3.413470 3.901387 2.368331 4.347871 4.532347 3.946287 4.802415 4.467167 5.914189 0.000000 5.714998 2.902975 5.852129 3.578578 2.627610 4.915881 6.820303 7.241196 7.318570 3.999491 2.194509 4.783468 1.094349 3.458580 6.172286 4.554070 6.208117 3.889048 2.171716 3.455376 6.240053 7.759546 2.305500 0.000000 2.929974 5.721798 6.579180 5.391560 2.749524 2.177407 4.602815 3.655701 3.189021 2.836631 2.171287 4.271033 3.444165 1.089119 4.915770 5.321131 3.326894 2.191353 3.900166 3.471031 7.764703 8.997616 3.778031 4.352794 0.000000 8.930864 9.723361 2.416488 4.021249 4.605368 3.871405 2.086316 4.410747 5.725048 3.441410 5.939737 2.175766 6.990860 6.504639 1.093718 2.745250 3.297384 7.907660 8.302786 8.754463 3.832281 4.164191 4.621984 6.927018 6.005397 0.000000 2.931393 2.931226 9.580187 7.579688 5.363646 6.372773 8.829423 8.006650 7.286662 6.393620 3.953927 7.747355 3.461448 3.468786 8.817384 8.192477 7.654448 2.191746 2.191688 1.091605 10.310688 11.781841 5.872650 4.356983 4.376106 9.834825 0.000000 10.453663 8.715315 2.120683 2.667818 5.214825 6.409697 6.073804 8.077515 9.085176 5.159181 6.456219 4.068775 6.663402 7.691194 4.741594 2.704473 6.724035 8.865188 8.018746 9.063857 1.104674 2.201212 4.380968 5.950296 7.820776 4.420592 10.095479 0.000000 10.451698 8.713408 2.120665 2.668444 5.214813 6.409429 6.073992 8.076868 9.085017 5.159063 6.455302 4.069041 6.662167 7.689975 4.742023 2.705047 6.723875 8.863450 8.017005 9.061889 1.104674 2.201194 4.381418 5.949372 7.819875 4.421413 10.093271 1.790039 0.000000 6.894438 10.234294 6.570922 7.039369 5.619519 3.262446 2.454142 1.021193 2.087686 4.385941 6.191626 4.651548 7.614776 5.713174 3.797025 6.090448 2.057102 6.829250 8.443026 8.146826 8.069064 8.626831 6.401214 8.178223 4.675958 4.474964 9.019597 8.479975 8.479871 0.000000 12.651917 11.028071 3.395889 4.858872 7.389701 8.231284 7.285056 9.532106 10.714198 7.099654 8.704988 5.781775 8.983883 9.885473 5.992306 4.578254 8.246786 11.121216 10.353433 11.385682 2.161985 1.105192 6.616366 8.266204 9.898764 5.267742 12.430062 2.548909 2.549042 9.725358 0.000000 11.963948 11.041383 2.679375 4.651095 6.848083 7.276544 6.031604 8.313749 9.560253 6.302154 8.225761 4.903765 8.738537 9.259669 4.827425 3.995508 7.101425 10.570203 10.131784 11.014764 2.179082 1.103261 6.249790 8.184202 9.118569 3.994989 12.087836 3.115425 2.549435 8.414020 1.790101 0.000000 11.965476 11.042866 2.679166 4.650656 6.847934 7.276518 6.031070 8.314052 9.560098 6.302026 8.226339 4.903294 8.739396 9.260505 4.826676 3.994943 7.101266 10.571505 10.133084 11.016270 2.179051 1.103260 6.249358 8.184828 9.119128 3.993713 12.089574 2.549562 3.115388 8.413777 1.790105 1.790919 0.000000 4.416259 8.469244 7.496127 7.108656 4.891904 2.869790 4.062043 2.030668 1.028675 4.181652 4.845073 5.176384 6.189247 3.896922 5.042835 6.567222 2.805861 4.677645 6.661157 6.056083 8.908961 9.830194 5.884373 7.008691 2.852841 6.029757 6.782602 9.060263 9.226416 2.764089 10.863042 9.845952 9.690057 0.000000 4.416237 8.474757 7.502411 7.116477 4.900173 2.877066 4.066446 2.030643 1.028639 4.189324 4.852194 5.183406 6.196038 3.902535 5.048546 6.574468 2.810900 4.681242 6.666672 6.060040 8.915471 9.836005 5.892817 7.016096 2.858692 6.035047 6.785551 9.233541 9.066694 2.763592 10.869056 9.695413 9.851406 1.701583 0.000000 C13H13Cl2N5O2 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 0 329.0773999999998 AuxInfo=1/0/N:22,21,20,13,14,15,19,18,11,12,10,16,17,2,1,9,7,5,6,8,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.2,21.1/rA:35ClClOO1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s6;s5;s10;s11;s11;s7s12;s3s4s12;s6s7s8;s1s14;s2s13;s18s19;s3;s21;s5;s13;s14;s15;s20;s21;s21;s8;s22;s22;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2729144 0.1332166 0.0896687 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= 69877 LenC2= 11218 LenP2D= 34673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.61D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1845.80862521725 -1845.77420770974 0.034417507508 -1846.04646893556 -0.272261225814 -1845.83923514897 0.207233786584 -1846.15506602396 -0.315830874990 -1846.17498957168 -0.019923547717 -1846.17738772644 -0.002398154765 -1846.17789671657 -0.000508990126 -1846.17790926027 -0.000012543699 -1846.17791256276 -0.000003302491 -1846.17791403395 -0.000001471192 -1846.17791431896 -0.000000285013 -1846.17791420571 0.000000113258 -1846.17791440608 -0.000000200377 -1846.17791441867 -0.000000012584 -1846.17791441913 -0.000000000466 -1846.17791441929 -0.000000000160 -1846.17791441930 -0.000000000002 -1846.17791442 18 1.839358770891e+03 -8.235251915888e+03 2.605280457187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845547. IVT= 228124 IEndB= 228124 NGot= 939524096 MDV= 345774142 LenX= 345774142 LenY= 345705057 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= 34453 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628057. 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= 34453 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= 1.53D-14 1.00D-09 XBig12= 7.92D+02 1.61D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.71D+02 3.62D+00. 105 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.48D+00 1.86D-01. 105 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 2.00D-03 3.95D-03. 91 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 4.08D-07 7.09D-05. 22 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 4.73D-11 6.30D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 7.13D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 535 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.010 3.167 286.949 0.029 0.072 89.370 543.074 -3.459 605.625 0.091 0.284 137.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3076.800S 2018-04-18T04:49:27.000+02:00 -100.71154 -100.71098 -18.81909 -18.77635 -14.06620 -14.05321 -14.03244 -14.01661 -14.01394 -10.04749 -10.02229 -10.01738 -9.98283 -9.98158 -9.98105 -9.96893 -9.96585 -9.94141 -9.93238 -9.93133 -9.92179 -9.90539 -9.19055 -9.18998 -7.01645 -7.01578 -7.00251 -7.00216 -7.00199 -7.00167 -1.02155 -0.95746 -0.94350 -0.91710 -0.88777 -0.83483 -0.82308 -0.79619 -0.77428 -0.75402 -0.73307 -0.71029 -0.69014 -0.68008 -0.63354 -0.61763 -0.59410 -0.57406 -0.56300 -0.53440 -0.52614 -0.51164 -0.48678 -0.48553 -0.47836 -0.47219 -0.45874 -0.45262 -0.44885 -0.43022 -0.42064 -0.41338 -0.40534 -0.39968 -0.38922 -0.38676 -0.38255 -0.37109 -0.36161 -0.36038 -0.35209 -0.34226 -0.33162 -0.31880 -0.31695 -0.29946 -0.29454 -0.28092 -0.27786 -0.27427 -0.27105 -0.25802 -0.24922 -0.22959 -0.22783 -0.22356 -0.21619 -0.20622 -0.09732 -0.08140 -0.05825 -0.04247 -0.03315 -0.01520 -0.00013 0.03577 0.04109 0.07139 0.07552 0.07643 0.09023 0.09093 0.09890 0.10499 0.11437 0.12483 0.13375 0.13862 0.14564 0.15350 0.15607 0.15862 0.16125 0.17157 0.17933 0.17936 0.18065 0.18965 0.20114 0.21717 0.21791 0.22803 0.24303 0.25162 0.25467 0.26138 0.26265 0.26390 0.26877 0.27510 0.27841 0.28893 0.29715 0.30193 0.30288 0.31371 0.31703 0.31885 0.32439 0.33592 0.34226 0.34283 0.34751 0.35755 0.37284 0.37571 0.37625 0.38623 0.39465 0.39599 0.40026 0.40439 0.41424 0.41698 0.42007 0.42875 0.44319 0.45393 0.46496 0.47491 0.48698 0.48829 0.49379 0.50060 0.50517 0.50843 0.52749 0.53474 0.54589 0.55916 0.58028 0.59558 0.60137 0.60456 0.61393 0.61842 0.63233 0.64707 0.66327 0.67244 0.67527 0.69441 0.70521 0.71489 0.71553 0.72061 0.73439 0.74755 0.78113 0.80234 0.81045 0.81985 0.82402 0.85088 0.85698 0.86843 0.87818 0.88253 0.90346 0.91486 0.93069 0.93084 0.95283 0.96294 0.97180 0.98487 0.99643 1.03127 1.04251 1.05539 1.05665 1.07038 1.07379 1.10357 1.11358 1.14543 1.16171 1.18919 1.19916 1.25536 1.26593 1.28119 1.29176 1.32188 1.34867 1.37376 1.40534 1.44842 1.47445 1.55729 1.69345 1.75362 5.86156 5.87262 5.89151 5.90157 5.90680 5.91187 8.76713 8.85419 22.24427 22.33333 22.43089 22.48254 22.50472 22.54514 22.55562 22.58390 22.61439 22.63984 22.67826 22.69577 22.76364 31.39372 31.45059 31.50340 31.52414 31.55668 41.50586 41.54615 217.66185 217.76577 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 Cl O O 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 -0.064619 -0.052260 -0.281049 -0.329938 -0.476467 -0.143421 -0.057469 -0.327026 -0.512644 0.212148 0.478692 0.014786 -0.464246 -0.286304 -0.344019 0.246830 -0.008766 -0.055226 -0.026175 -0.288198 -0.221624 -0.671457 0.383701 0.271428 0.333822 0.280314 0.283644 0.232155 0.232158 0.346402 0.215629 0.231969 0.231954 0.307604 0.307672 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 O O N N N N N C C C C C C C C C C C C C -0.064619 -0.052260 -0.281049 -0.329938 -0.092766 -0.143421 -0.057469 0.019376 0.102632 0.212148 0.478692 0.014786 -0.192818 0.047517 -0.063705 0.246830 -0.008766 -0.055226 -0.026175 -0.004553 0.242689 0.008095 0.00000 -1.44635425e+00 -2.23990944e-01 3.93467760e-04 3.23009727e+02 3.16678640e+00 2.86949498e+02 2.85617509e-02 7.21762403e-02 8.93695756e+01 -0.0020 -0.0017 -0.0013 1.1144 3.3574 4.2726 19.8053 30.1097 48.9986 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 19.7860 30.0942 48.9974 50.1910 55.5499 89.1499 100.7887 113.7163 140.9022 148.3798 149.3048 162.9893 192.0021 198.9852 213.5403 224.2035 235.4324 242.4590 273.4199 282.8764 303.6228 344.2164 375.6081 381.0255 410.2699 418.7483 453.6221 467.4482 517.2535 545.6207 568.0936 594.7777 613.8648 651.2495 669.5674 680.2469 687.7395 710.9561 724.4419 751.2412 784.8886 787.5650 794.6294 799.1585 837.0950 842.5983 860.2294 925.1403 925.6127 928.2422 962.0972 977.9101 986.3609 1020.7726 1072.5127 1090.9247 1105.3180 1113.2339 1135.5078 1174.1136 1197.2263 1248.3374 1248.5915 1251.7678 1265.6643 1276.2053 1294.8324 1332.7787 1367.2297 1371.4120 1397.0730 1402.8624 1417.2745 1426.2994 1446.5123 1464.2311 1473.4133 1480.2507 1486.2465 1502.4016 1539.6606 1560.9593 1574.4214 1608.8005 1648.9677 1674.0702 2997.8157 3014.0946 3073.6756 3094.4215 3110.4111 3159.0490 3165.8045 3178.1290 3193.6080 3201.1018 3405.4485 3525.7962 3559.1844 8.9109 3.7371 5.6261 7.2024 2.9937 4.7263 6.5030 3.3473 8.2417 7.4006 10.5075 3.9718 3.4311 5.9223 4.8293 1.2346 6.7901 1.3092 5.1691 6.0193 6.7899 5.1332 10.4551 6.8075 7.6025 5.9981 3.6317 5.7933 5.4827 6.7535 4.8385 8.8801 1.1117 4.5582 8.1943 2.4295 6.8740 2.1634 8.2213 7.9923 4.5323 7.1349 5.8339 1.1117 4.6010 1.4283 1.4847 6.8369 1.3585 1.2047 1.4256 5.9884 6.4907 2.4459 5.6667 1.6200 1.7280 2.2155 1.4534 5.1545 4.8360 1.1368 2.2474 1.4150 3.0251 1.1621 2.1228 2.5935 2.0653 3.5370 3.3716 1.2752 2.6140 3.9151 3.1617 1.0401 1.0647 2.8791 1.0905 5.8216 6.0102 8.1669 7.8834 7.6256 1.7343 1.0696 1.0360 1.0581 1.1067 1.0984 1.1030 1.0933 1.0931 1.0824 1.0939 1.0931 1.0423 1.1006 1.0786 0.0021 0.0020 0.0080 0.0107 0.0054 0.0221 0.0389 0.0255 0.0964 0.0960 0.1380 0.0622 0.0745 0.1382 0.1297 0.0366 0.2217 0.0453 0.2277 0.2838 0.3688 0.3583 0.8691 0.5823 0.7540 0.6197 0.4403 0.7458 0.8643 1.1846 0.9200 1.8509 0.2468 1.1390 2.1645 0.6624 1.9156 0.6443 2.5421 2.6575 1.6451 2.6074 2.1704 0.4183 1.8996 0.5975 0.6473 3.4477 0.6857 0.6116 0.7775 3.3741 3.7206 1.5016 3.8405 1.1359 1.2438 1.6177 1.1041 4.1866 4.0840 1.0437 2.0643 1.3063 2.8552 1.1152 2.0969 2.7143 2.2746 3.9194 3.8773 1.4786 3.0936 4.6927 3.8977 1.3138 1.3619 3.7169 1.4193 7.7421 8.3944 11.7243 11.5134 11.6286 2.7784 1.7662 5.4853 5.6638 6.1604 6.1971 6.2870 6.4284 6.4549 6.4414 6.5732 6.5993 7.1218 8.0608 8.0505 0.0264 0.1298 0.2947 0.0479 0.7689 0.6628 1.2299 0.8298 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