Gaussian 09 GINC-KIMIK2072 CBGUSER 000223716 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.6130999999998 0 1 AuxInfo=1/0/N:15,20,21,16,17,13,19,14,10,11,12,18,1,6,7,8,5,9,3,4,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:29ClOO1O1NN2N2N2NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;;s3s4;;s5s7s10;s2s8s10;s6s10;s2;s5;s14;s14;s1s7s8;s9;s16s19;s17s19;s13;s15;s15;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1128.inp" -scrdir="/scratch/" chk=000223716.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223716 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 35 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 7 7 8 8 9 10 10 10 13 14 14 15 15 15 16 16 17 17 19 19 20 21 18 12 14 9 9 6 11 15 13 11 18 12 18 19 11 12 13 22 16 17 23 24 25 20 26 21 27 20 21 28 29 1.7117 1.3616 1.4229 1.2196 1.2196 1.3746 1.3866 1.4688 1.3525 1.3826 1.3486 1.3531 1.3912 1.4794 1.4514 1.4126 1.434 1.0812 1.3982 1.3982 1.1071 1.1071 1.1083 1.3942 1.0903 1.3942 1.0903 1.4062 1.4062 1.0971 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 11 5 11 12 3 3 4 11 11 12 5 5 7 2 2 8 6 6 10 2 2 16 5 5 5 23 23 24 14 14 20 14 14 21 1 1 7 9 9 20 16 16 19 17 17 19 2 5 5 5 6 7 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 14 11 15 15 13 18 18 4 19 19 12 13 13 7 10 10 8 10 10 10 22 22 16 17 17 23 24 25 24 25 25 20 26 26 21 27 27 7 8 8 20 21 21 19 28 28 19 29 29 118.2121 110.9881 121.4334 127.5785 108.174 113.7729 117.2699 125.0083 117.4959 117.4956 114.9099 105.2554 139.8347 129.7141 105.8784 124.4075 119.9976 117.6568 122.3457 109.7042 123.2444 127.0514 117.8332 117.8233 124.0008 110.6055 110.6056 110.0385 107.9675 108.7832 108.7798 117.7527 120.7076 121.5381 117.7527 120.7073 121.5385 117.4478 115.2581 127.2941 119.1133 119.1132 121.7728 119.3592 120.8683 119.7723 119.3593 120.8682 119.7723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 11 15 6 6 15 15 6 6 6 11 11 11 5 5 18 18 11 11 18 18 12 12 3 3 4 4 12 12 13 13 11 11 13 13 11 11 12 12 2 2 17 17 2 2 16 16 14 14 26 26 14 14 27 27 9 9 21 21 9 9 20 20 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 12 12 14 14 6 6 11 11 11 11 15 15 15 15 15 15 13 13 11 11 18 18 12 12 18 18 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 10 16 17 13 13 7 10 7 10 23 24 25 23 24 25 10 22 5 10 1 8 2 10 1 7 20 21 20 21 5 7 5 7 2 8 2 8 6 22 6 22 20 26 20 26 21 27 21 27 19 28 19 28 19 29 19 29 16 28 16 28 17 29 17 29 0.0026 -179.9998 93.1694 -93.2797 -0.0042 -179.9934 -179.9992 0.0031 -0.0109 179.9915 -59.6598 59.9079 -179.878 120.3529 -120.0793 0.1347 0.0036 -179.9977 179.9982 -0.0045 179.9824 0.01 -179.9987 0.0038 -179.983 -0.01 0.1977 179.9079 -179.9809 -0.2708 179.9975 -0.0004 -0.0008 -179.9987 -179.9969 0.0007 0.0006 179.9982 -0.0017 179.9996 -179.9993 0.002 172.6866 -7.7555 -0.4317 179.1262 -172.686 7.7526 0.4329 -179.1285 0.0163 179.8658 -179.5377 0.3117 -0.0187 -179.8693 179.5388 -0.3117 -179.9161 0.2328 0.3818 -179.4694 179.9174 -0.2304 -0.3805 179.4717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 174 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 29 29 29 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= 10731 NPrTT= 55742 LenC2= 8793 LenP2D= 28341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.26D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00641 0.00782 0.01295 0.01388 0.01614 0.01654 0.01717 0.01763 0.01800 0.01917 0.02007 0.02015 0.02030 0.02050 0.02078 0.02090 0.02106 0.02116 0.02120 0.02141 0.02150 0.02169 0.02199 0.07445 0.07670 0.09887 0.15259 0.15732 0.16000 0.16000 0.16000 0.16001 0.16078 0.16086 0.16862 0.21832 0.22000 0.23994 0.24483 0.24795 0.24895 0.25000 0.25000 0.25000 0.25000 0.25000 0.25036 0.25161 0.26035 0.27188 0.30864 0.32518 0.32906 0.32946 0.33010 0.34004 0.34044 0.34782 0.34806 0.35763 0.35973 0.37210 0.40411 0.40970 0.41982 0.42064 0.42605 0.44244 0.45011 0.45800 0.46054 0.46079 0.47583 0.47882 0.49334 0.52363 0.52961 0.53356 0.55004 0.78076 0.95557 RFO step: Lambda=-1.05805106D-06. 1 2 0.00072440 0.00000046 0.00000036 0.00000015 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 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 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 3.41683 2.62050 2.70877 2.43935 2.43935 2.65472 2.60325 2.76439 2.57167 2.58572 2.53744 2.54982 2.58099 2.80736 2.71906 2.68203 2.70570 2.05454 2.66236 2.66234 2.08300 2.08303 2.08055 2.66049 2.06612 2.66051 2.06613 2.66857 2.66855 2.06473 2.06473 2.08356 1.94317 2.10560 2.23441 1.84973 1.96271 2.04894 2.16768 2.05775 2.05775 1.99414 1.83649 2.45255 2.22875 1.86009 2.19434 2.09418 2.06594 2.12306 1.93529 2.08907 2.25883 2.07210 2.07182 2.13536 1.92187 1.92202 1.88395 1.90494 1.91556 1.91546 2.07625 2.09292 2.11401 2.07626 2.09288 2.11404 2.03082 2.00920 2.24317 2.07327 2.07327 2.13664 2.07092 2.12541 2.08685 2.07092 2.12541 2.08686 0.00002 -3.14157 1.61460 -1.61954 -0.00002 -3.14141 3.14158 0.00008 -0.00023 3.14146 -1.04920 1.05233 -3.14005 2.09263 -2.08903 0.00178 -0.00005 -3.14155 -3.14154 -0.00006 3.14142 0.00015 -3.14159 0.00000 -3.14140 -0.00013 -0.00196 -3.14074 3.14086 0.00208 3.14145 -0.00005 -0.00011 3.14158 -3.14152 0.00008 0.00002 -3.14157 0.00010 3.14159 -3.14144 0.00005 3.05037 -0.09037 0.00487 -3.13587 -3.05038 0.09031 -0.00487 3.13582 -0.00231 3.13921 3.13841 -0.00326 0.00232 -3.13921 -3.13836 0.00330 -3.13873 0.00293 -0.00007 -3.14159 3.13873 -0.00293 0.00006 3.14159 0.00002 -0.00014 0.00007 -0.00009 -0.00009 0.00009 -0.00019 -0.00011 -0.00011 -0.00013 0.00008 0.00005 -0.00002 -0.00012 -0.00014 -0.00010 0.00007 0.00006 0.00012 0.00012 -0.00003 -0.00003 -0.00008 -0.00009 0.00002 -0.00009 0.00002 0.00019 0.00019 0.00004 0.00004 0.00003 0.00004 -0.00011 0.00007 -0.00005 -0.00003 -0.00007 -0.00007 0.00003 0.00003 0.00007 0.00001 -0.00007 -0.00004 0.00002 0.00002 -0.00007 0.00008 -0.00001 -0.00002 0.00007 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00009 0.00009 -0.00018 0.00011 -0.00007 -0.00004 0.00011 -0.00007 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00012 0.00013 -0.00013 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 0.00006 -0.00006 -0.00006 0.00009 -0.00015 0.00000 -0.00004 0.00013 -0.00001 -0.00001 -0.00007 -0.00053 0.00022 -0.00005 -0.00005 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00009 0.00009 0.00000 0.00000 0.00011 -0.00011 -0.00002 0.00013 0.00014 -0.00010 -0.00001 -0.00009 0.00004 0.00004 0.00010 -0.00001 -0.00009 0.00005 0.00006 -0.00011 0.00000 0.00006 -0.00006 -0.00008 0.00012 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00012 -0.00005 -0.00005 -0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00017 -0.00001 0.00018 0.00013 0.00013 -0.00026 0.00015 -0.00002 -0.00012 0.00015 -0.00002 -0.00012 0.00000 0.00000 -0.00005 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00011 -0.00013 0.00013 0.00011 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00015 -0.00007 -0.00015 0.00006 0.00015 0.00007 0.00015 -0.00004 0.00003 0.00005 0.00012 0.00004 -0.00003 -0.00005 -0.00011 0.00012 0.00006 0.00014 0.00008 -0.00012 -0.00006 -0.00014 -0.00008 0.00010 -0.00030 0.00010 -0.00011 -0.00011 0.00020 -0.00037 -0.00032 -0.00019 -0.00023 0.00016 0.00013 -0.00007 -0.00046 -0.00051 -0.00024 0.00022 0.00013 0.00024 0.00024 -0.00009 -0.00010 -0.00023 -0.00025 0.00007 -0.00024 0.00007 0.00041 0.00040 0.00013 0.00013 0.00001 0.00026 -0.00052 0.00026 -0.00035 -0.00009 -0.00021 -0.00025 0.00013 0.00013 0.00019 0.00000 -0.00019 -0.00004 -0.00001 0.00005 -0.00025 0.00027 -0.00002 0.00009 0.00031 -0.00040 0.00007 0.00000 0.00001 0.00003 0.00003 -0.00035 0.00007 0.00011 0.00012 -0.00011 0.00026 -0.00015 -0.00011 0.00025 -0.00014 0.00000 -0.00009 0.00009 0.00033 0.00033 -0.00066 0.00044 -0.00032 -0.00012 0.00044 -0.00032 -0.00012 0.00011 -0.00006 -0.00124 -0.00027 -0.00003 -0.00007 -0.00001 -0.00016 0.00003 -0.00012 -0.00018 -0.00005 -0.00011 -0.00022 -0.00009 -0.00015 0.00021 -0.00002 0.00001 0.00018 0.00064 -0.00047 -0.00027 -0.00010 -0.00065 0.00045 0.00116 0.00138 -0.00137 -0.00115 0.00023 0.00009 0.00027 0.00013 0.00004 -0.00013 -0.00003 -0.00020 -0.00031 -0.00004 -0.00024 0.00002 0.00071 0.00046 -0.00029 -0.00055 -0.00072 -0.00048 0.00029 0.00053 0.00007 0.00017 0.00033 0.00043 -0.00007 -0.00018 -0.00032 -0.00042 0.00036 0.00027 0.00014 0.00004 -0.00036 -0.00026 -0.00014 -0.00004 0.00024 -0.00031 0.00015 -0.00017 -0.00017 0.00029 -0.00053 -0.00032 -0.00023 -0.00010 0.00014 0.00012 -0.00014 -0.00098 -0.00030 -0.00029 0.00017 0.00014 0.00022 0.00021 -0.00007 -0.00007 -0.00023 -0.00026 0.00005 -0.00026 0.00005 0.00050 0.00050 0.00012 0.00012 0.00012 0.00015 -0.00054 0.00039 -0.00021 -0.00019 -0.00022 -0.00034 0.00017 0.00017 0.00029 -0.00001 -0.00028 0.00001 0.00005 -0.00006 -0.00025 0.00033 -0.00008 0.00002 0.00042 -0.00044 0.00009 0.00001 -0.00001 0.00004 0.00004 -0.00023 0.00002 0.00005 0.00007 -0.00012 0.00023 -0.00011 -0.00012 0.00022 -0.00010 -0.00017 -0.00010 0.00027 0.00046 0.00046 -0.00092 0.00059 -0.00034 -0.00025 0.00059 -0.00034 -0.00024 0.00010 -0.00006 -0.00129 -0.00032 -0.00003 -0.00007 -0.00001 -0.00015 0.00003 -0.00011 -0.00017 -0.00009 -0.00012 -0.00021 -0.00013 -0.00017 0.00020 -0.00002 0.00001 0.00017 0.00061 -0.00045 -0.00026 -0.00010 -0.00063 0.00043 0.00105 0.00126 -0.00124 -0.00104 0.00022 0.00008 0.00026 0.00013 0.00004 -0.00013 -0.00003 -0.00019 -0.00029 -0.00004 -0.00023 0.00002 0.00065 0.00031 -0.00036 -0.00070 -0.00065 -0.00033 0.00036 0.00068 0.00004 0.00020 0.00039 0.00055 -0.00004 -0.00021 -0.00037 -0.00054 0.00049 0.00032 0.00028 0.00012 -0.00049 -0.00032 -0.00028 -0.00011 3.41708 2.62020 2.70892 2.43918 2.43918 2.65501 2.60272 2.76407 2.57144 2.58561 2.53758 2.54994 2.58085 2.80637 2.71876 2.68174 2.70587 2.05469 2.66258 2.66256 2.08293 2.08296 2.08033 2.66023 2.06617 2.66025 2.06617 2.66907 2.66905 2.06486 2.06486 2.08369 1.94332 2.10506 2.23480 1.84952 1.96252 2.04872 2.16734 2.05792 2.05792 1.99443 1.83649 2.45227 2.22876 1.86014 2.19428 2.09393 2.06627 2.12298 1.93531 2.08949 2.25839 2.07219 2.07182 2.13535 1.92192 1.92206 1.88372 1.90496 1.91562 1.91552 2.07613 2.09316 2.11390 2.07614 2.09310 2.11394 2.03065 2.00911 2.24343 2.07373 2.07373 2.13572 2.07151 2.12507 2.08660 2.07150 2.12507 2.08661 0.00013 3.14156 1.61331 -1.61986 -0.00005 -3.14148 3.14156 -0.00007 -0.00020 3.14135 -1.04937 1.05225 -3.14017 2.09241 -2.08916 0.00161 0.00015 -3.14157 -3.14153 0.00012 -3.14115 -0.00030 3.14133 -0.00010 3.14116 0.00030 -0.00091 -3.13948 3.13962 0.00104 -3.14151 0.00004 0.00015 -3.14148 -3.14148 -0.00005 0.00000 3.14143 -0.00019 3.14155 3.14151 0.00006 3.05102 -0.09006 0.00451 -3.13657 -3.05104 0.08998 -0.00451 3.13651 -0.00228 3.13941 3.13880 -0.00270 0.00228 -3.13941 -3.13873 0.00276 -3.13825 0.00325 0.00021 -3.14147 3.13825 -0.00325 -0.00022 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000061 0.003294 0.000724 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.167718e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 5 5 6 7 7 8 8 9 10 10 10 13 14 14 15 15 15 16 16 17 17 19 19 20 21 18 12 14 9 9 6 11 15 13 11 18 12 18 19 11 12 13 22 16 17 23 24 25 20 26 21 27 20 21 28 29 1.8081 1.3867 1.4334 1.2908 1.2908 1.4048 1.3776 1.4629 1.3609 1.3683 1.3428 1.3493 1.3658 1.4856 1.4389 1.4193 1.4318 1.0872 1.4089 1.4089 1.1023 1.1023 1.101 1.4079 1.0933 1.4079 1.0933 1.4121 1.4121 1.0926 1.0926 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 12 6 6 11 5 11 12 3 3 4 11 11 12 5 5 7 2 2 8 6 6 10 2 2 16 5 5 5 23 23 24 14 14 20 14 14 21 1 1 7 9 9 20 16 16 19 17 17 19 2 5 5 5 6 7 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 14 11 15 15 13 18 18 4 19 19 12 13 13 7 10 10 8 10 10 10 22 22 16 17 17 23 24 25 24 25 25 20 26 26 21 27 27 7 8 8 20 21 21 19 28 28 19 29 29 119.3794 111.3357 120.6419 128.0224 105.9816 112.4551 117.3959 124.1989 117.9005 117.9006 114.256 105.2234 140.5206 127.698 106.5754 125.7266 119.9878 118.3698 121.6424 110.8839 119.6947 129.4214 118.7228 118.7064 122.3474 110.1152 110.1236 107.9423 109.1448 109.7537 109.7477 118.9605 119.9158 121.1237 118.961 119.9133 121.1256 116.3572 115.1189 128.5239 118.7895 118.7897 122.4206 118.6552 121.7773 119.5675 118.6547 121.7772 119.568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 14 14 12 12 11 15 6 6 15 15 6 6 6 11 11 11 5 5 18 18 11 11 18 18 12 12 3 3 4 4 12 12 13 13 11 11 13 13 11 11 12 12 2 2 17 17 2 2 16 16 14 14 26 26 14 14 27 27 9 9 21 21 9 9 20 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 12 12 14 14 6 6 11 11 11 11 15 15 15 15 15 15 13 13 11 11 18 18 12 12 18 18 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 10 16 17 13 13 7 10 7 10 23 24 25 23 24 25 10 22 5 10 1 8 2 10 1 7 20 21 20 21 5 7 5 7 2 8 2 8 6 22 6 22 20 26 20 26 21 27 21 27 19 28 19 28 19 29 19 29 16 28 16 28 17 29 17 0.0014 180.0015 92.5096 -92.7929 -0.001 -179.9898 179.9991 0.0045 -0.0132 179.9923 -60.1146 60.2942 -179.9114 119.8986 -119.6925 0.1019 -0.0031 -179.9978 -179.9969 -0.0033 -180.0101 0.0089 180.0 -0.0001 180.0112 -0.0075 -0.1125 -179.9511 179.958 0.1193 -180.008 -0.0027 -0.0061 -180.0008 -179.9956 0.0045 0.0014 180.0015 0.0057 179.9998 180.0086 0.0026 174.7731 -5.1777 0.2787 -179.6721 -174.774 5.1743 -0.2789 179.6695 -0.1325 179.8633 179.8177 -0.1865 0.1327 -179.8633 -179.8149 0.189 -179.8362 0.1679 -0.0038 -179.9997 179.8361 -0.1678 0.0037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6130999999998 AuxInfo=1/0/N:15,20,21,16,17,13,19,14,10,11,12,18,1,6,7,8,5,9,3,4,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:29ClOO1O1NN2N2N2NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;;s3s4;;s5s7s10;s2s8s10;s6s10;s2;s5;s14;s14;s1s7s8;s9;s16s19;s17s19;s13;s15;s15;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.975014 0.000000 8.115492 6.286860 0.000000 8.117422 6.286776 2.163691 0.000000 5.122951 4.638575 10.650401 10.650935 0.000000 6.146227 4.415842 10.644798 10.644905 1.374581 0.000000 2.622307 4.192865 9.252150 9.253376 2.506867 3.624790 0.000000 2.626271 2.351047 6.836425 6.837530 4.117610 4.616134 2.455068 0.000000 7.598782 5.630231 1.219607 1.219608 10.039278 10.026794 8.664967 6.219958 0.000000 4.457011 2.373882 8.474266 8.474606 2.265099 2.278850 2.507271 2.423214 7.844464 0.000000 3.874921 3.662975 9.418648 9.419399 1.386613 2.275419 1.382639 2.753404 8.807224 1.451448 0.000000 3.883652 1.361642 7.114564 7.115044 3.566854 3.686393 2.831225 1.353142 6.474417 1.412643 2.414429 0.000000 5.841854 3.153058 9.408471 9.408394 2.208687 1.352455 3.630946 3.837386 8.783263 1.433962 2.293083 2.673537 0.000000 5.089602 1.422875 4.898203 4.898198 5.921097 5.815146 5.025673 2.712047 4.214165 3.675804 4.803077 2.389654 4.572828 0.000000 5.691094 6.076030 11.966673 11.967424 1.468796 2.480456 3.167397 5.273699 11.367700 3.705905 2.562061 4.933672 3.606734 7.316167 0.000000 5.476983 2.416062 4.123675 4.727267 6.668354 6.587395 5.671757 3.376258 3.765881 4.491242 5.542872 3.244645 5.372292 1.398215 8.029723 0.000000 5.478851 2.415936 4.727268 4.123669 6.668948 6.587541 5.673124 3.377792 3.765880 4.491709 5.543757 3.245390 5.372231 1.398214 8.030514 2.469109 0.000000 1.711689 3.601656 8.018420 8.019858 3.633500 4.514774 1.348562 1.391153 7.435945 2.746683 2.287702 2.343350 4.132263 4.103061 4.487276 4.687850 4.689546 0.000000 6.519639 4.151664 2.311328 2.311327 8.582673 8.547917 7.316794 4.861726 1.479437 6.374023 7.374536 5.015823 7.304696 2.734729 9.929608 2.417353 2.417353 6.143069 0.000000 6.197519 3.679492 2.730645 3.573917 8.005852 7.959291 6.821488 4.432446 2.488101 5.825976 6.828952 4.515432 6.734214 2.390427 9.348842 1.394162 2.830302 5.707856 1.406233 0.000000 6.199183 3.679409 3.573914 2.730640 8.006350 7.959412 6.822631 4.433622 2.488098 5.826338 6.829675 4.515970 6.734165 2.390426 9.349525 2.830301 1.394162 5.709257 1.406231 2.457127 0.000000 6.707724 3.183517 9.310921 9.310452 3.243576 2.145095 4.649731 4.469933 8.691106 2.256902 3.348112 3.165315 1.081209 4.572401 4.577671 5.349734 5.349214 5.000427 7.232914 6.676626 6.676207 0.000000 6.402249 6.629062 12.647242 12.493981 2.127838 2.802445 3.922741 5.957035 11.972400 4.289893 3.277864 5.552194 4.007546 7.898030 1.107132 8.738350 8.482599 5.213066 10.529216 10.050530 9.830075 4.882522 0.000000 6.399171 6.628278 12.491371 12.646405 2.127840 2.804070 3.920165 5.954984 11.970717 4.289247 3.276432 5.550956 4.008318 7.896852 1.107133 8.480246 8.738116 5.210434 10.527664 9.827677 10.049971 4.883749 1.791009 0.000000 5.047391 6.357341 11.937704 11.938345 2.121632 3.388730 2.773171 5.142754 11.352385 4.071047 2.694804 5.093099 4.323568 7.470068 1.108315 8.144745 8.145128 4.116752 9.958279 9.401715 9.402056 5.365189 1.801193 1.801155 0.000000 5.544744 2.642971 4.810946 5.702543 6.382003 6.289188 5.525575 3.503112 4.658361 4.339602 5.337310 3.282172 5.142237 2.168088 7.705835 1.090266 3.447559 4.676133 3.418545 2.173131 3.920149 5.142026 8.498570 8.027910 7.846867 0.000000 5.548011 2.642762 5.702543 4.810944 6.383097 6.289453 5.528054 3.505725 4.658361 4.340450 5.338932 3.283470 5.142118 2.168083 7.707287 3.447557 1.090266 4.679138 3.418546 3.920150 2.173134 5.141063 8.031064 8.499299 7.847577 4.332322 0.000000 6.787992 4.580432 2.417454 3.901934 8.738517 8.704591 7.525916 5.223049 2.692396 6.621141 7.575402 5.356747 7.507708 3.398639 10.049796 2.171831 3.927089 6.415379 2.171011 1.097107 3.443380 7.442534 10.816695 10.450053 10.081027 2.527369 5.017071 0.000000 6.790700 4.580313 3.901928 2.417450 8.739329 8.704788 7.527762 5.224826 2.692392 6.621707 7.576562 5.357555 7.507628 3.398638 10.050926 3.927089 2.171831 6.417598 2.171010 3.443381 1.097108 7.441864 10.453113 10.816683 10.081601 5.017072 2.527373 4.335643 0.000000 0.6233712 0.1267825 0.1114317 -14.10939 -14.05804 -14.04093 -14.03723 -10.04736 -10.04169 -10.01002 -10.00709 -9.98015 -9.95914 -9.95807 -9.95180 -9.94998 -9.94996 -9.94677 -9.94675 -9.20774 -7.03345 -7.02004 -7.01820 -1.18026 -1.05110 -1.01013 -1.00652 -0.94403 -0.85471 -0.83638 -0.82394 -0.80315 -0.76445 -0.74272 -0.72804 -0.68968 -0.66461 -0.62597 -0.60901 -0.60069 -0.57945 -0.55260 -0.54259 -0.52596 -0.51007 -0.50338 -0.49024 -0.47813 -0.46090 -0.44588 -0.44274 -0.43757 -0.43538 -0.42556 -0.42316 -0.42036 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97476 1.00923 1.10142 0.89414 1.80279 1.78415 1.80149 0.22645 0.22798 0.22738 0.93383 0.69556 0.90767 0.89442 0.53239 0.93466 1.13224 0.85939 0.94050 0.90522 0.99118 1.17596 1.30108 0.15131 0.36509 0.45399 1.13260 0.85893 0.98241 0.90655 1.27753 1.05290 1.01945 0.37578 0.35376 0.22201 1.13260 0.85893 0.98241 0.90655 1.27731 1.05314 1.01943 0.37566 0.35391 0.22200 1.15924 0.83097 0.83437 0.70916 0.99085 0.92382 1.14170 0.12203 0.04777 0.39282 1.16001 0.83009 0.90974 0.79973 1.08770 0.86450 0.88359 0.14913 0.02030 0.28798 1.15971 0.83038 0.88203 0.73733 1.01936 1.02135 0.89603 0.03182 0.08905 0.28949 1.15969 0.83035 0.87881 0.74078 1.11839 0.91924 0.90776 0.24953 -0.10610 0.31324 1.15949 0.83052 0.90128 0.55738 1.03181 0.98563 0.96792 0.19404 0.28995 0.04408 1.17420 0.81397 0.74664 0.44950 0.90419 0.90629 0.85438 -0.07213 -0.06853 0.25453 1.17432 0.81410 0.76770 0.27033 0.85379 0.89069 0.83008 0.00977 0.03165 0.20552 1.17441 0.81393 0.78584 0.24042 0.87854 0.85754 0.79803 0.05449 0.04611 0.18302 1.17433 0.81410 0.76164 0.55297 0.83986 0.96467 0.80835 0.11476 0.15192 0.22037 1.17447 0.81389 0.78178 0.32803 0.74414 0.81081 0.97378 -0.08187 0.16746 -0.16542 1.17423 0.81439 0.73561 0.70474 0.78377 0.93937 0.97073 0.09238 0.18148 0.20925 1.17433 0.81406 0.75347 0.54376 0.92413 0.77911 0.93586 0.05933 0.22183 0.12432 1.17433 0.81406 0.75346 0.54380 0.92412 0.77914 0.93585 0.05933 0.22193 0.12430 1.17435 0.81430 0.77528 0.49262 0.88146 0.85037 0.82950 0.28839 0.01523 0.23012 1.17436 0.81398 0.76841 0.36021 0.78508 0.84704 0.95595 -0.02958 0.21622 -0.24443 1.17437 0.81404 0.75585 0.55495 0.92713 0.74694 0.94706 0.09351 0.20757 0.11404 1.17437 0.81404 0.75585 0.55494 0.92716 0.74691 0.94707 0.09353 0.20752 0.11407 0.51149 0.20178 0.50648 0.24022 0.50650 0.24022 0.50186 0.23635 0.51079 0.22381 0.51078 0.22380 0.50481 0.20745 0.50481 0.20745 5.1192 -1.7930 -0.0005 5.4241 -145.8599 -133.3067 -119.6794 6.5346 0.0007 -0.0047 -12.9112 -0.3580 13.2693 6.5346 0.0007 -0.0047 335.2757 -86.5670 -0.0091 -44.6413 -3.7588 -0.0009 -16.1010 -29.4890 0.0188 -0.0261 -10401.0019 -1726.4702 -411.9682 142.7074 0.2648 -265.9733 0.0649 0.0032 -0.0426 -1980.8667 -1692.2176 -376.4386 0.1557 0.0082 -61.4749 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 0 297.6130999999998 AuxInfo=1/0/N:15,20,21,16,17,13,19,14,10,11,12,18,1,6,7,8,5,9,3,4,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:29ClOO1O1NN2N2N2NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;;s3s4;;s5s7s10;s2s8s10;s6s10;s2;s5;s14;s14;s1s7s8;s9;s16s19;s17s19;s13;s15;s15;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.052989 0.000000 8.183916 6.389311 0.000000 8.187162 6.389245 2.281605 0.000000 5.149781 4.667958 10.748959 10.749925 0.000000 6.225499 4.475392 10.796385 10.796661 1.404819 0.000000 2.688497 4.213526 9.337690 9.339715 2.464806 3.625705 0.000000 2.689106 2.369387 6.943168 6.944977 4.083518 4.627576 2.439857 0.000000 7.635354 5.682683 1.290849 1.290850 10.094066 10.132561 8.709293 6.282222 0.000000 4.529518 2.409902 8.596754 8.597396 2.258093 2.300255 2.498364 2.417489 7.920592 0.000000 3.929431 3.679148 9.505854 9.507144 1.377581 2.297707 1.368303 2.723132 8.850561 1.438864 0.000000 3.952645 1.386711 7.227180 7.228014 3.558990 3.714833 2.826838 1.349305 6.539911 1.419267 2.400526 0.000000 5.907681 3.198355 9.553026 9.553046 2.208669 1.360870 3.611623 3.832396 8.880691 1.431793 2.280852 2.683527 0.000000 5.179155 1.433420 4.989041 4.989046 5.960504 5.886304 5.068075 2.765505 4.252826 3.725699 4.834247 2.434747 4.628655 0.000000 5.687777 6.097162 12.044736 12.046031 1.462852 2.491634 3.116149 5.227139 11.403961 3.693198 2.553481 4.917225 3.600670 7.346149 0.000000 5.561992 2.445528 4.178619 4.805538 6.724487 6.678888 5.725892 3.438112 3.780691 4.558232 5.589208 3.302404 5.449302 1.408863 8.075112 0.000000 5.567281 2.445311 4.805532 4.178628 6.726182 6.679366 5.729538 3.442145 3.780692 4.559554 5.591623 3.304404 5.449320 1.408851 8.077240 2.468558 0.000000 1.808111 3.599922 8.095546 8.097859 3.584851 4.507998 1.342753 1.365802 7.471163 2.722335 2.253615 2.319913 4.102853 4.131188 4.431096 4.726938 4.731314 0.000000 6.571059 4.197560 2.380749 2.380750 8.636688 8.648464 7.362550 4.922828 1.485588 6.446422 7.417276 5.078070 7.395300 2.767238 9.967644 2.425491 2.425487 6.177472 0.000000 6.264926 3.729181 2.771397 3.650760 8.068156 8.064664 6.877049 4.501061 2.494346 5.904421 6.880434 4.584029 6.828381 2.426488 9.396713 1.407872 2.844682 5.750939 1.412144 0.000000 6.269640 3.729049 3.650753 2.771397 8.069583 8.065071 6.880101 4.504159 2.494340 5.905455 6.882410 4.585484 6.828407 2.426493 9.398556 2.844691 1.407882 5.754554 1.412136 2.475179 0.000000 6.808923 3.275791 9.521220 9.520630 3.239407 2.121295 4.650959 4.509929 8.853544 2.282346 3.348905 3.218271 1.087217 4.676292 4.561153 5.476579 5.475420 5.003382 7.384790 6.828135 6.827215 0.000000 6.386060 6.641197 12.722571 12.561790 2.112823 2.797944 3.861290 5.899971 12.001809 4.266117 3.256914 5.525557 3.992357 7.918398 1.102274 8.774844 8.520568 5.145715 10.559866 10.091379 9.870487 4.853108 0.000000 6.383825 6.640760 12.559281 12.722720 2.112943 2.799300 3.859463 5.898567 12.000669 4.265754 3.255950 5.524773 3.993010 7.917677 1.102293 8.517594 8.776136 5.143865 10.558835 9.867639 10.092257 4.854121 1.796388 0.000000 4.995146 6.329984 11.951576 11.953025 2.084321 3.380884 2.685193 5.049199 11.326358 4.019572 2.650836 5.030805 4.284684 7.450375 1.100980 8.137772 8.140129 4.022689 9.936897 9.392292 9.394349 5.323713 1.802079 1.802029 0.000000 5.647799 2.662876 4.855009 5.785185 6.443294 6.378020 5.590055 3.567573 4.674502 4.405357 5.390567 3.337467 5.213025 2.171808 7.759546 1.093346 3.450151 4.725395 3.428518 2.183755 3.937728 5.252949 8.542622 8.072925 7.853279 0.000000 5.656968 2.662485 5.785198 4.855050 6.446376 6.378861 5.596608 3.574397 4.674525 4.407728 5.394946 3.340919 5.213017 2.171772 7.763414 3.450137 1.093346 4.733087 3.428527 3.937718 2.183786 5.250777 8.077629 8.545673 7.857556 4.337791 0.000000 6.849190 4.629698 2.424721 3.971306 8.802204 8.812187 7.581852 5.290049 2.689826 6.700142 7.627931 5.424322 7.603963 3.431725 10.098820 2.189988 3.936821 6.459542 2.170404 1.092610 3.453262 7.595993 10.858312 10.492533 10.072442 2.548409 5.030021 0.000000 6.856738 4.629506 3.971309 2.424730 8.804486 8.812831 7.586694 5.294661 2.689831 6.701730 7.631046 5.426469 7.603995 3.431727 10.101815 3.936831 2.189997 6.465174 2.170403 3.453267 1.092610 7.594535 10.496628 10.860301 10.075793 5.030031 2.548451 4.335540 0.000000 0.6090942 0.1244812 0.1094241 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10731 NPrTT= 55742 LenC2= 8759 LenP2D= 28176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.55D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1419.76160123852 -1419.73788478436 0.023716454152 -1420.12858984679 -0.390705062427 -1420.14046910177 -0.011879254976 -1420.15684093459 -0.016371832826 -1420.15901212903 -0.002171194440 -1420.15920715047 -0.000195021436 -1420.15922819760 -0.000021047131 -1420.15923189184 -0.000003694245 -1420.15911534899 0.000116542850 -1420.15911511815 0.000000230844 -1420.15911525787 -0.000000139719 -1420.15911554102 -0.000000283153 -1420.15911584555 -0.000000304524 -1420.15911585076 -0.000000005213 -1420.15911585113 -0.000000000371 -1420.15911585123 -0.000000000101 -1420.15911585122 0.000000000010 -1420.15911585 18 1.415479999467e+03 -6.649284978967e+03 2.156109789839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 402653184 MDV= 24466241 LenX= 24466241 LenY= 24411044 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01404632e+00 -7.05421486e-01 -1.89821726e-04 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 17 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011196825 0.039359778 0.000004313 -0.004714185 -0.009059304 0.000004811 -0.042353314 0.008269880 -0.086811958 -0.042403687 0.007978640 0.086812798 -0.005060514 0.023346361 0.000016953 0.012376232 -0.023415418 0.000001428 0.007557683 -0.010361197 -0.000014851 0.009008640 0.004135574 -0.000015882 0.068528311 -0.013427912 -0.000000676 0.013939269 0.007336297 0.000001365 -0.015954922 0.003582275 -0.000000495 0.010849719 0.013761813 -0.000003237 -0.008199181 0.013171843 -0.000003587 0.007298327 -0.006044419 0.000000762 0.005719662 0.000421865 -0.000004480 0.002226962 -0.000019927 -0.000700192 0.002225801 -0.000024781 0.000697258 0.005953457 -0.049164962 0.000028916 0.011860000 -0.001915135 0.000001701 -0.012058098 0.003055997 -0.010291366 -0.012068574 0.003030047 0.010293641 0.003721229 -0.005566408 -0.000001082 -0.003049232 -0.000240672 -0.001411153 -0.003023678 -0.000241170 0.001409522 -0.003998251 -0.005533959 -0.000011394 0.001260971 -0.001088347 -0.000931555 0.001262846 -0.001089745 0.000928904 0.000145277 -0.000131358 0.002930371 0.000146074 -0.000125656 -0.002930835 0.086812798 0.019010190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1420.17879675001 -1420.17880893010 -0.000012180089 -1420.17880595731 0.000002972795 -1420.17881252937 -0.000006572066 -1420.17881277666 -0.000000247288 -1420.17881277486 0.000000001797 -1420.17881278448 -0.000000009615 -1420.17881278759 -0.000000003115 -1420.17881278769 -0.000000000100 -1420.17881278767 0.000000000028 -1420.17881279 10 1.414752620422e+03 -6.616865022409e+03 2.140383544644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 402653184 MDV= 24466241 LenX= 24466241 LenY= 24411044 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.47334 -1.87611 0.41850 -1.30918 -1.84641 2.04758 -0.28410 -0.08863 -0.48121 -0.18488 -2.67728 -0.47964 -0.19740 0.10856 -0.53515 -0.00234 -0.00493 0.01180 -0.03250 -0.08598 -0.00569 -0.00962 0.10081 -0.00119 0.13899 0.00005 0.01656 -0.03931 0.01832 0.00346 0.07716 -0.05983 -0.00530 0.00316 -0.00075 -0.00880 0.01799 -0.04921 0.00394 -0.00650 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74386 1.22398 0.97503 1.00959 1.09995 0.90442 1.80247 1.78293 1.80168 0.22690 0.22867 0.22771 0.92473 0.67240 0.90599 0.91734 0.57214 0.95651 1.13228 0.85938 0.94144 0.90986 0.97984 1.16991 1.30119 0.16196 0.37262 0.45828 1.13277 0.85882 0.99202 0.93034 1.26108 1.04739 0.97613 0.39501 0.37043 0.23883 1.13277 0.85882 0.99201 0.93034 1.26067 1.04773 0.97619 0.39479 0.37062 0.23887 1.15926 0.83095 0.83415 0.71605 0.99128 0.91979 1.13925 0.11676 0.06755 0.39581 1.16013 0.82998 0.91802 0.81753 1.07970 0.84037 0.87968 0.15465 0.02459 0.29165 1.15970 0.83036 0.88357 0.73548 1.02427 1.02259 0.89777 0.02588 0.07654 0.28511 1.15964 0.83040 0.87747 0.72398 1.12967 0.92499 0.91004 0.23485 -0.12743 0.30803 1.15967 0.83046 0.89520 0.64592 1.00329 0.96239 0.94191 0.18442 0.30658 0.04557 1.17419 0.81398 0.74731 0.43898 0.90254 0.90742 0.85915 -0.07477 -0.07404 0.25044 1.17429 0.81407 0.76984 0.24703 0.86143 0.89702 0.83298 0.00652 0.02023 0.20311 1.17443 0.81394 0.78455 0.25756 0.86985 0.85223 0.79684 0.06258 0.04560 0.18299 1.17435 0.81408 0.76262 0.55934 0.83756 0.96498 0.80248 0.10535 0.15468 0.22100 1.17449 0.81394 0.77956 0.33827 0.74062 0.80738 0.96700 -0.06877 0.17035 -0.15514 1.17422 0.81437 0.73722 0.70316 0.79082 0.93783 0.97334 0.09325 0.17461 0.20792 1.17436 0.81408 0.75381 0.55336 0.91637 0.77423 0.93304 0.05604 0.22351 0.11805 1.17436 0.81408 0.75380 0.55345 0.91631 0.77432 0.93303 0.05601 0.22372 0.11805 1.17439 0.81431 0.76651 0.53519 0.87992 0.82833 0.82042 0.28761 0.01652 0.22350 1.17440 0.81401 0.76923 0.36516 0.77432 0.84168 0.95633 -0.05845 0.21098 -0.23983 1.17439 0.81406 0.75697 0.55969 0.91997 0.74670 0.94540 0.09939 0.20623 0.11142 1.17439 0.81406 0.75697 0.55965 0.92003 0.74664 0.94539 0.09944 0.20614 0.11146 0.50910 0.20547 0.50832 0.23799 0.50833 0.23801 0.50488 0.23189 0.50959 0.22777 0.50958 0.22773 0.50536 0.20320 0.50536 0.20319 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 Cl O O O N N N N N C C C C C C C C C C C C H H H H H H H H 0.023685 -0.286765 -0.202804 -0.202813 -0.170838 0.003702 0.058721 0.028355 0.024595 0.054794 0.173471 0.159413 -0.396435 0.432298 -0.606734 -0.316861 -0.317124 -0.346701 0.392181 -0.334212 -0.334162 0.285431 0.253687 0.253665 0.263233 0.262642 0.262684 0.291444 0.291449 0.00000 2.16189711e+00 -9.32422651e-01 1.56281682e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4950 -2.3700 0.0004 5.9843 -148.5411 -135.0704 -119.6763 6.7032 -0.0056 -0.0110 -14.1118 -0.6411 14.7530 6.7032 -0.0056 -0.0110 352.6511 -95.0941 0.0640 -43.4697 -9.5817 0.0183 -16.6770 -30.7946 0.0627 0.0160 -10791.6404 -1778.9805 -421.4923 193.6607 0.2564 -267.1831 0.6285 0.1934 0.4717 -2022.3592 -1719.2261 -384.7679 0.3529 0.0678 -54.4352 0 -1420.1788128 9.561E-9 1.225E-4 -10.4918104,-0.4766543,10.9684647,4.9836544,-0.004195,-0.0081604 C01 [X(C12H8Cl1N5O3)] 2.1618971 -0.9324227 0.0001563 @ -0.000012545 0.000021931 -0.000008046 0.000138600 0.000167027 0.000023196 -0.000019193 -0.000114669 0.000095500 -0.000019066 -0.000114254 -0.000095875 -0.000164533 0.000342223 -0.000003334 -0.000035026 -0.000108008 -0.000006823 0.000140174 -0.000110227 -0.000009130 -0.000072342 0.000077053 -0.000007779 0.000176431 0.000280209 0.000000728 -0.000012673 0.000301979 -0.000007447 0.000011279 -0.000114152 0.000007597 0.000065717 -0.000295121 -0.000019638 0.000208901 -0.000025694 0.000011344 -0.000005706 -0.000081016 -0.000011193 -0.000002337 -0.000050484 -0.000001262 -0.000122875 0.000030771 -0.000138657 -0.000117789 0.000020892 0.000139790 -0.000051661 -0.000070434 0.000030765 -0.000577720 0.000057095 0.000001463 0.000323476 -0.000064494 0.000010724 0.000319510 -0.000063469 -0.000012654 -0.000074958 -0.000034122 -0.000000047 -0.000018086 0.000007243 -0.000023865 -0.000017519 0.000005064 0.000025543 -0.000021882 -0.000084939 -0.000000444 -0.000009560 0.000013939 -0.000034085 -0.000008267 0.000012707 0.000033442 -0.000010218 -0.000003396 -0.000039842 -0.000010130 -0.000003650 0.000040028 297.6130999999998 AuxInfo=1/0/N:15,20,21,16,17,13,19,14,10,11,12,18,1,6,7,8,5,9,3,4,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:29ClOO1O1NN2N2N2NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;;s3s4;;s5s7s10;s2s8s10;s6s10;s2;s5;s14;s14;s1s7s8;s9;s16s19;s17s19;s13;s15;s15;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000223716 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H8ClN5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6130999999998 0 1 AuxInfo=1/0/N:15,20,21,16,17,13,19,14,10,11,12,18,1,6,7,8,5,9,3,4,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:29ClOO1O1NN2N2N2NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;;s3s4;;s5s7s10;s2s8s10;s6s10;s2;s5;s14;s14;s1s7s8;s9;s16s19;s17s19;s13;s15;s15;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1669.inp" -scrdir="/scratch/" chk=000223716-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223716 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 35 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000595 0.000128 0.008681 0.002957 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.724173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.5500500858 234 548 234 78 78 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 29 29 29 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 0 297.6130999999998 AuxInfo=1/0/N:15,20,21,16,17,13,19,14,10,11,12,18,1,6,7,8,5,9,3,4,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:29ClOO1O1NN2N2N2NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;;s3s4;;s5s7s10;s2s8s10;s6s10;s2;s5;s14;s14;s1s7s8;s9;s16s19;s17s19;s13;s15;s15;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.052988 0.000000 8.183915 6.389312 0.000000 8.187162 6.389245 2.281605 0.000000 5.149781 4.667958 10.748959 10.749925 0.000000 6.225499 4.475392 10.796385 10.796661 1.404820 0.000000 2.688497 4.213526 9.337691 9.339715 2.464806 3.625705 0.000000 2.689106 2.369387 6.943168 6.944977 4.083517 4.627576 2.439857 0.000000 7.635353 5.682683 1.290850 1.290850 10.094065 10.132561 8.709293 6.282221 0.000000 4.529517 2.409901 8.596754 8.597396 2.258093 2.300255 2.498364 2.417489 7.920592 0.000000 3.929431 3.679147 9.505854 9.507144 1.377581 2.297707 1.368303 2.723131 8.850561 1.438864 0.000000 3.952645 1.386711 7.227181 7.228014 3.558990 3.714833 2.826838 1.349306 6.539911 1.419267 2.400526 0.000000 5.907680 3.198355 9.553027 9.553047 2.208669 1.360870 3.611623 3.832396 8.880691 1.431794 2.280852 2.683527 0.000000 5.179155 1.433420 4.989041 4.989046 5.960504 5.886304 5.068076 2.765505 4.252825 3.725699 4.834246 2.434747 4.628655 0.000000 5.687776 6.097161 12.044736 12.046031 1.462851 2.491634 3.116148 5.227138 11.403961 3.693198 2.553481 4.917224 3.600669 7.346148 0.000000 5.561991 2.445529 4.178619 4.805538 6.724487 6.678888 5.725892 3.438112 3.780691 4.558232 5.589208 3.302404 5.449302 1.408863 8.075112 0.000000 5.567281 2.445311 4.805533 4.178629 6.726182 6.679366 5.729538 3.442145 3.780692 4.559554 5.591623 3.304404 5.449320 1.408851 8.077239 2.468558 0.000000 1.808110 3.599921 8.095545 8.097859 3.584851 4.507999 1.342754 1.365801 7.471162 2.722335 2.253616 2.319913 4.102854 4.131187 4.431097 4.726937 4.731314 0.000000 6.571059 4.197560 2.380749 2.380750 8.636688 8.648463 7.362550 4.922828 1.485588 6.446422 7.417276 5.078070 7.395300 2.767238 9.967643 2.425491 2.425487 6.177472 0.000000 6.264926 3.729181 2.771396 3.650759 8.068156 8.064664 6.877050 4.501062 2.494345 5.904422 6.880434 4.584029 6.828382 2.426489 9.396713 1.407872 2.844682 5.750939 1.412143 0.000000 6.269640 3.729049 3.650753 2.771397 8.069582 8.065071 6.880101 4.504159 2.494340 5.905455 6.882410 4.585484 6.828407 2.426492 9.398555 2.844691 1.407882 5.754554 1.412136 2.475179 0.000000 6.808923 3.275791 9.521220 9.520631 3.239407 2.121295 4.650959 4.509929 8.853544 2.282346 3.348905 3.218271 1.087217 4.676292 4.561152 5.476579 5.475421 5.003382 7.384790 6.828136 6.827215 0.000000 6.386060 6.641196 12.722571 12.561790 2.112823 2.797945 3.861290 5.899971 12.001808 4.266117 3.256914 5.525557 3.992357 7.918398 1.102274 8.774844 8.520568 5.145716 10.559866 10.091379 9.870487 4.853108 0.000000 6.383825 6.640760 12.559281 12.722720 2.112943 2.799301 3.859462 5.898567 12.000669 4.265754 3.255950 5.524773 3.993010 7.917677 1.102292 8.517594 8.776136 5.143865 10.558835 9.867640 10.092257 4.854120 1.796388 0.000000 4.995145 6.329983 11.951576 11.953025 2.084321 3.380885 2.685193 5.049199 11.326357 4.019572 2.650837 5.030805 4.284684 7.450375 1.100980 8.137772 8.140129 4.022689 9.936897 9.392293 9.394349 5.323712 1.802079 1.802029 0.000000 5.647798 2.662877 4.855009 5.785185 6.443294 6.378020 5.590055 3.567573 4.674502 4.405357 5.390567 3.337467 5.213026 2.171808 7.759546 1.093345 3.450152 4.725394 3.428518 2.183756 3.937728 5.252950 8.542622 8.072926 7.853279 0.000000 5.656968 2.662485 5.785198 4.855051 6.446376 6.378861 5.596609 3.574397 4.674525 4.407728 5.394945 3.340918 5.213017 2.171771 7.763414 3.450137 1.093346 4.733087 3.428527 3.937718 2.183785 5.250777 8.077630 8.545673 7.857556 4.337791 0.000000 6.849190 4.629699 2.424721 3.971305 8.802204 8.812187 7.581852 5.290049 2.689826 6.700142 7.627931 5.424322 7.603963 3.431725 10.098819 2.189987 3.936821 6.459542 2.170403 1.092609 3.453262 7.595993 10.858311 10.492533 10.072442 2.548408 5.030020 0.000000 6.856738 4.629506 3.971309 2.424730 8.804487 8.812831 7.586695 5.294661 2.689830 6.701730 7.631047 5.426470 7.603995 3.431726 10.101815 3.936831 2.189997 6.465174 2.170403 3.453267 1.092610 7.594536 10.496629 10.860301 10.075794 5.030031 2.548451 4.335540 0.000000 C12H8ClN5O3 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 0 297.6130999999998 AuxInfo=1/0/N:15,20,21,16,17,13,19,14,10,11,12,18,1,6,7,8,5,9,3,4,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:29ClOO1O1NN2N2N2NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;;s3s4;;s5s7s10;s2s8s10;s6s10;s2;s5;s14;s14;s1s7s8;s9;s16s19;s17s19;s13;s15;s15;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6090942 0.1244812 0.1094241 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= 10731 NPrTT= 55742 LenC2= 8759 LenP2D= 28176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.55D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 218 218 218 218 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1419.76688884006 -1419.90880767408 -0.141918834014 -1420.14190670029 -0.233099026211 -1420.15556998070 -0.013663280417 -1420.17663693519 -0.021066954492 -1420.17845854561 -0.001821610418 -1420.17880216854 -0.000343622924 -1420.17884421936 -0.000042050822 -1420.17885006494 -0.000005845583 -1420.17879979903 0.000050265915 -1420.17878513991 0.000014659114 -1420.17879998505 -0.000014845139 -1420.17880047678 -0.000000491723 -1420.17880077084 -0.000000294066 -1420.17880079468 -0.000000023843 -1420.17880079698 -0.000000002294 -1420.17880079707 -0.000000000094 -1420.17880079706 0.000000000016 -1420.17880079705 0.000000000001 -1420.17880080 19 1.414752755994e+03 -6.616865479370e+03 2.140383872494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 402653184 MDV= 24465861 LenX= 24465861 LenY= 24410664 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= 27495 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499024. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.35D-14 1.11D-09 XBig12= 6.87D+02 1.32D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.35D-14 1.11D-09 XBig12= 6.32D+02 6.88D+00. 87 vectors produced by pass 2 Test12= 1.35D-14 1.11D-09 XBig12= 1.30D+00 1.62D-01. 87 vectors produced by pass 3 Test12= 1.35D-14 1.11D-09 XBig12= 1.59D-03 5.52D-03. 83 vectors produced by pass 4 Test12= 1.35D-14 1.11D-09 XBig12= 6.29D-07 8.27D-05. 31 vectors produced by pass 5 Test12= 1.35D-14 1.11D-09 XBig12= 7.80D-11 9.62D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.11D-09 XBig12= 1.07D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 465 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.712 29.153 166.298 -0.057 0.099 128.343 523.748 79.621 339.704 -0.176 0.455 314.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1989S Fri Dec 1 16:54:50 2017 -100.71932 -18.85223 -18.80883 -18.80883 -14.21986 -14.10808 -14.06365 -14.04664 -14.04408 -10.05540 -10.04743 -10.01405 -10.01343 -9.98968 -9.96400 -9.95911 -9.95707 -9.95545 -9.95543 -9.95274 -9.95272 -9.19832 -7.02445 -7.01074 -7.00921 -1.11831 -1.04294 -1.00284 -0.96316 -0.95215 -0.86557 -0.83438 -0.80733 -0.80354 -0.76180 -0.74530 -0.72732 -0.69152 -0.66554 -0.63081 -0.61474 -0.60297 -0.58329 -0.55628 -0.54500 -0.52621 -0.50229 -0.49262 -0.47868 -0.47723 -0.46411 -0.44216 -0.44104 -0.43827 -0.43391 -0.42675 -0.42480 -0.42213 -0.41210 -0.38598 -0.37932 -0.37746 -0.37349 -0.35275 -0.35145 -0.30460 -0.29945 -0.28702 -0.28664 -0.27900 -0.27121 -0.27024 -0.26702 -0.26506 -0.26318 -0.24823 -0.24677 -0.24015 -0.14725 -0.10909 -0.08123 -0.07315 -0.06222 -0.03545 -0.02724 0.02849 0.04742 0.05915 0.06195 0.06451 0.08020 0.09027 0.09627 0.10511 0.11529 0.11590 0.13045 0.13490 0.13754 0.14148 0.14845 0.15018 0.16876 0.17872 0.18052 0.19318 0.20288 0.20647 0.21018 0.22173 0.22772 0.23030 0.23048 0.23566 0.26401 0.26550 0.27885 0.28142 0.29321 0.29402 0.29984 0.30401 0.31102 0.31230 0.31890 0.32014 0.33098 0.34261 0.34455 0.35022 0.36147 0.36916 0.37213 0.37975 0.38391 0.39131 0.39370 0.40017 0.42051 0.43670 0.43679 0.44704 0.45414 0.47774 0.49157 0.50167 0.50372 0.51355 0.51603 0.52951 0.53441 0.54304 0.55069 0.56798 0.57696 0.58617 0.59859 0.59993 0.61541 0.62072 0.63167 0.65377 0.65737 0.66505 0.67731 0.67847 0.68684 0.69872 0.70421 0.71677 0.72564 0.73042 0.76590 0.79714 0.81533 0.82353 0.82640 0.85711 0.87376 0.88563 0.88916 0.90336 0.92003 0.94676 0.95915 0.98060 1.01031 1.01720 1.02175 1.02715 1.04445 1.04862 1.09256 1.11911 1.16733 1.16777 1.17819 1.20181 1.23396 1.31200 1.33590 1.35495 1.39814 1.42795 1.43313 1.47254 1.53656 1.73654 1.77242 5.86147 5.88659 5.89143 8.81213 22.23632 22.29321 22.40175 22.47512 22.52267 22.53281 22.53443 22.57381 22.58076 22.65787 22.68594 22.72770 31.33441 31.41284 31.45768 31.49524 31.50769 41.43935 41.52800 41.54658 217.71677 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 Cl O O O N N N N N C C C C C C C C C C C C H H H H H H H H 0.023717 -0.286753 -0.202817 -0.202826 -0.170772 0.003681 0.058766 0.028366 0.024555 0.054729 0.173398 0.159345 -0.396429 0.432429 -0.606791 -0.316893 -0.317158 -0.346667 0.392308 -0.334257 -0.334210 0.285426 0.253699 0.253677 0.263246 0.262646 0.262688 0.291446 0.291452 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 Cl O O O N N N N N C C C C C C C C C C C C 0.023717 -0.286753 -0.202817 -0.202826 -0.170772 0.003681 0.058766 0.028366 0.024555 0.054729 0.173398 0.159345 -0.111003 0.432429 0.163831 -0.054246 -0.054470 -0.346667 0.392308 -0.042811 -0.042758 0.00000 -2.11283675e+00 -1.03925633e+00 6.93651053e-04 2.93711513e+02 2.91534583e+01 1.66298485e+02 -5.67710467e-02 9.87765447e-02 1.28342999e+02 -30.2993 -9.8717 -2.1450 -0.0017 -0.0015 -0.0014 3.0372 21.3238 30.2649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.2686 20.9312 30.2594 64.7265 89.1729 93.5652 106.3818 123.2962 157.9748 192.6699 192.7343 223.6848 258.3360 266.9982 326.4470 345.1732 368.8690 388.0493 389.3788 411.8067 466.3095 508.6111 514.4654 533.1141 611.5354 613.7406 622.7232 645.7367 655.4997 663.4862 681.7168 703.4653 745.5125 756.6010 777.5605 779.7782 811.5921 834.0295 843.9805 859.7151 886.8937 948.2631 981.4386 988.3291 1001.0513 1015.9447 1089.0372 1100.9669 1129.5924 1129.6166 1153.3706 1175.8942 1187.3152 1217.9566 1220.3669 1240.8431 1282.7404 1296.0496 1338.2057 1358.9452 1365.9268 1386.0778 1403.6390 1417.7342 1424.2878 1463.7587 1466.4166 1467.9592 1485.4703 1523.5346 1582.8374 1603.6770 1607.9062 3010.7116 3106.2911 3130.3936 3171.4592 3171.8202 3190.3943 3193.2315 3241.7077 4.8859 6.9066 12.3804 9.3900 3.3060 1.2190 9.3013 5.7962 6.4895 6.1800 6.8553 9.5236 6.9687 6.2037 5.6984 7.3881 16.8345 8.5356 7.4657 2.9345 4.7823 6.9231 6.1705 5.3488 7.9643 8.5987 7.2091 10.2746 5.5028 9.0522 5.7066 6.5785 5.9842 9.3906 7.1394 4.6497 7.7138 1.2428 1.5053 2.1985 4.6680 2.9650 1.3535 1.3661 3.0553 5.4825 3.2360 1.2538 1.4556 2.6003 1.8153 1.9546 2.2255 3.9932 4.0238 9.8244 1.2605 10.0581 7.3527 11.7471 7.9021 5.2609 8.6043 4.5990 1.4514 2.2265 1.0420 2.0507 1.8597 3.9769 9.4106 6.8959 8.4642 1.0330 1.1028 1.1022 1.0903 1.0900 1.0963 1.0975 1.0985 0.0026 0.0018 0.0067 0.0232 0.0155 0.0063 0.0620 0.0519 0.0954 0.1352 0.1500 0.2808 0.2740 0.2606 0.3578 0.5186 1.3496 0.7573 0.6669 0.2932 0.6127 1.0552 0.9622 0.8957 1.7549 1.9083 1.6471 2.5242 1.3931 2.3478 1.5626 1.9180 1.9596 3.1672 2.5432 1.6658 2.9936 0.5093 0.6318 0.9574 2.1634 1.5708 0.7681 0.7862 1.8039 3.3340 2.2613 0.8954 1.0943 1.9549 1.4228 1.5924 1.8484 3.4901 3.5307 8.9123 1.2220 9.9543 7.7579 12.7816 8.6866 5.9551 9.9879 5.4463 1.7348 2.8107 1.3202 2.6036 2.4178 5.4388 13.8912 10.4489 12.8930 5.5166 6.2697 6.3638 6.4610 6.4607 6.5748 6.5936 6.8015 0.0255 0.0020 0.2522 0.0003 1.2509 0.0103 5.1215 1.2094 0.6921 2.3850 0.4501 4.6546 8.9089 0.2653 4.6774 0.0965 5.7342 1.4868 4.6193 0.0640 8.1240 0.1110 4.6621 6.7739 0.0057 14.3483 0.3168 1.6235 18.8184 0.3067 5.0271 13.2040 2.9362 17.9359 18.2573 15.0284 33.5726 0.0012 14.9244 12.3586 152.3286 42.3111 1.6818 0.0660 20.6152 131.0611 5.0418 20.3719 21.7666 106.0162 258.1336 82.0449 15.8325 216.6178 177.5033 133.8141 1.4218 84.2955 400.2586 125.8235 93.7888 30.7826 3.2786 44.8074 1.5356 166.0954 17.8717 63.8697 77.2646 145.9055 388.6293 7.1423 6.2953 36.7797 13.2854 2.9075 1.3210 1.0486 0.5523 6.8422 0.8499 17 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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