Gaussian 09 GINC-KIMIK2028 CBGUSER 000269068 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.12209999999976 0 1 AuxInfo=1/0/N:17,14,24,22,23,20,21,15,16,8,9,13,10,11,7,19,12,6,18,1,2,5,4,3/E:(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s6;s10;s5s11;s7s12;s7;s1s8;s2s9;s11;s3s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20044.inp" -scrdir="/scratch/" chk=000269068.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 000269068 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 15 16 18 6 8 9 12 18 41 7 10 13 14 15 25 26 16 27 28 11 29 12 17 13 30 31 32 33 34 35 36 37 38 39 40 19 20 21 22 42 23 43 24 44 24 45 46 1.7889 1.7905 1.2138 1.4523 1.4847 1.4878 1.4324 1.4105 1.0229 1.4145 1.4047 1.4007 1.4928 1.5324 1.1172 1.117 1.5324 1.1133 1.1182 1.396 1.0939 1.4207 1.4957 1.4017 1.0987 1.1018 1.0994 1.0987 1.1055 1.1104 1.1079 1.1031 1.0993 1.0993 1.0993 1.5018 1.4004 1.4005 1.398 1.0911 1.3976 1.09 1.3988 1.0895 1.3993 1.0892 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 8 12 12 18 4 4 7 6 6 13 4 4 4 15 15 25 4 4 4 16 16 27 6 6 11 10 10 12 5 5 11 7 7 12 7 7 7 31 31 32 1 1 1 8 8 34 2 2 2 9 9 36 11 11 11 38 38 39 3 3 5 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 9 9 18 41 41 7 10 10 13 14 14 15 25 26 25 26 26 16 27 28 27 28 28 11 29 29 12 17 17 11 13 13 12 30 30 31 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 38 39 40 39 40 40 5 19 19 20 21 21 22 42 42 23 43 43 24 44 44 24 45 45 23 46 46 116.019 113.9078 115.6651 126.3907 115.8863 117.7129 117.7627 122.7403 119.4697 118.9129 122.1221 118.9649 116.8075 106.6719 107.8418 109.3592 109.8773 105.6826 115.2996 108.9763 106.6705 110.4646 109.0763 105.8757 121.883 119.3893 118.7259 118.5005 119.4694 122.03 118.8515 121.3738 119.7735 121.4549 118.8816 119.6632 111.7396 111.0352 112.2285 107.3358 107.0914 107.1363 108.2533 107.5794 107.7175 112.4675 111.8848 108.7393 108.0567 107.8342 107.5968 111.8488 113.1627 108.1303 111.7089 111.6306 112.2063 108.5055 106.3213 106.1489 123.562 123.8799 112.5555 118.8906 120.4659 120.6076 119.5327 120.0839 120.3806 119.5405 120.3027 120.1515 120.0741 119.8581 120.0667 120.0717 119.9098 120.0179 120.1697 119.9226 119.907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 18 18 41 41 12 12 41 41 4 4 10 10 4 4 7 7 6 6 14 14 6 6 6 13 13 13 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 29 29 10 10 17 17 10 10 10 12 12 12 5 5 11 11 3 3 5 5 18 18 21 21 18 18 20 20 19 19 42 42 19 19 43 43 20 20 44 44 21 21 45 45 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 18 18 18 18 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 17 17 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 10 7 10 15 25 26 15 25 26 16 27 28 16 27 28 11 13 11 13 3 19 3 19 13 14 13 14 11 29 11 29 12 30 12 30 31 32 33 31 32 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 12 17 12 17 5 13 5 13 38 39 40 38 39 40 7 30 7 30 20 21 20 21 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 46 137.5987 -40.4871 -84.3635 97.5507 81.8223 -155.56 -42.4299 -55.4762 67.1414 -179.7285 -49.2996 -174.1535 71.9595 88.8919 -35.962 -149.849 -175.5282 4.8771 3.277 -176.3176 0.8455 -179.7285 -177.9403 1.4857 -178.7478 1.3937 -0.5972 179.5443 177.9905 -1.5265 -0.0639 -179.5809 0.7758 -179.4095 -179.3612 0.4535 -32.2987 87.5056 -152.6141 147.8429 -92.3528 27.5275 -177.8132 63.4657 -59.2702 60.9725 -57.7486 179.5155 -54.6024 -173.3235 63.9406 -178.9694 62.4902 -59.935 -54.8927 -173.4331 64.1416 61.0833 -57.457 -179.8823 0.5502 -179.615 -179.9297 -0.0949 -179.9758 -0.3746 0.1938 179.7951 -119.844 118.4621 -0.5538 59.9848 -61.7091 179.2749 179.3023 -0.511 -0.2887 179.898 63.9218 -113.9108 -115.502 66.6653 -178.5593 0.8486 -0.7299 178.6781 178.3053 -0.8617 0.5102 -178.6569 0.4264 -179.9687 -178.9797 0.6251 0.0133 -179.6908 179.1817 -0.5224 0.0909 179.7834 -179.5131 0.1793 -0.3126 179.9949 179.3912 -0.3013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 19306 NPrTT= 95834 LenC2= 15431 LenP2D= 46857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00318 0.00343 0.00431 0.00667 0.00779 0.00819 0.00936 0.01226 0.01253 0.01415 0.01486 0.01532 0.01633 0.01684 0.01772 0.01864 0.01941 0.02053 0.02077 0.02089 0.02091 0.02099 0.02104 0.02106 0.02108 0.02111 0.02120 0.02141 0.02485 0.04349 0.04670 0.04899 0.05083 0.05321 0.05476 0.05592 0.05736 0.05749 0.07009 0.07149 0.07242 0.07295 0.09231 0.09593 0.12764 0.12950 0.14917 0.15556 0.15788 0.15928 0.15995 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16016 0.16024 0.16030 0.16081 0.16115 0.16183 0.20422 0.21626 0.21976 0.22038 0.22176 0.22342 0.22947 0.23059 0.23205 0.23743 0.23849 0.24325 0.24590 0.24917 0.24983 0.25074 0.25209 0.26464 0.26887 0.26981 0.29340 0.29561 0.31592 0.31839 0.31998 0.32279 0.32483 0.32659 0.32814 0.32928 0.33094 0.33204 0.33354 0.33450 0.33610 0.33721 0.33742 0.33756 0.33760 0.33784 0.33876 0.34490 0.34682 0.34816 0.34835 0.34881 0.34912 0.35335 0.37637 0.38469 0.40147 0.41717 0.41763 0.41786 0.42888 0.43287 0.43881 0.44877 0.45219 0.45530 0.45689 0.45861 0.45977 0.47654 0.52849 0.57747 0.90237 RFO step: Lambda=-3.61962109D-08. 1 2 0.00133655 0.00000069 0.00000039 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.58113 3.58253 2.40260 2.71354 2.78708 2.78787 2.69136 2.63796 1.92959 2.70435 2.69052 2.67285 2.86981 2.91757 2.09469 2.08448 2.91404 2.08869 2.08330 2.66061 2.07034 2.70104 2.87298 2.67672 2.06383 2.08819 2.09403 2.08408 2.07944 2.07866 2.07887 2.07913 2.09567 2.09575 2.08313 2.85240 2.68099 2.68520 2.66392 2.06881 2.66886 2.07422 2.67462 2.07001 2.67218 2.07020 2.07029 2.09653 2.11397 2.05175 2.25081 2.01197 2.01925 2.12793 2.09008 2.06435 2.07499 2.14308 2.06379 1.98880 1.91060 1.89551 1.88750 1.90818 1.86968 1.95289 1.89449 1.94858 1.91329 1.88803 1.86440 2.14930 2.07723 2.05658 2.05926 2.10243 2.12141 2.05480 2.14112 2.08711 2.13001 2.08830 2.06447 1.93975 1.96500 1.92231 1.87993 1.88945 1.86419 1.90572 1.83200 1.84558 1.96712 1.97405 1.92956 1.90741 1.84396 1.84218 1.95362 1.97714 1.93109 1.96084 1.95532 1.93334 1.88045 1.86427 1.86450 2.15857 2.11798 2.00650 2.04533 2.15880 2.07856 2.10311 2.06095 2.11910 2.10070 2.11126 2.07011 2.09701 2.09159 2.09459 2.09691 2.09099 2.09519 2.08980 2.09780 2.09552 2.40296 -0.69418 -0.96243 2.22361 1.76194 -2.40538 -0.36946 -1.16367 0.95219 2.98811 -1.15606 3.01348 0.96294 1.76728 -0.34637 -2.39691 3.14122 0.01874 -0.05483 3.10588 0.05629 -3.10271 -3.03066 0.09353 3.13531 -0.06260 -0.05010 3.03517 3.11727 -0.03747 0.01852 -3.13623 0.04102 -3.13175 -3.04683 0.06358 -0.60986 1.50091 -2.70376 2.47575 -1.69666 0.38185 -3.13005 1.12445 -1.08031 1.02449 -1.00419 3.07424 -1.00563 -3.03432 1.04411 3.10487 1.06839 -1.12979 -1.07558 -3.11206 0.97294 0.95131 -1.08517 2.99983 0.02364 -3.13139 -3.10495 0.02320 3.12647 -0.03362 -0.00153 3.12157 -2.07899 2.08444 0.00442 1.04868 -1.07107 3.13209 3.12384 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-0.00008 -0.00004 -0.00003 0.00003 -0.00005 0.00010 0.00002 0.00000 0.00007 -0.00002 0.00005 0.00003 -0.00004 0.00011 0.00004 0.00018 0.00010 -0.00009 -0.00008 0.00004 0.00013 0.00000 0.00006 0.00001 0.00006 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00005 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00003 0.00009 -0.00024 -0.00005 0.00007 -0.00001 0.00002 0.00005 -0.00006 0.00000 0.00016 -0.00017 0.00007 -0.00011 0.00005 0.00007 -0.00001 -0.00007 0.00011 -0.00010 -0.00002 0.00004 -0.00005 0.00003 0.00002 0.00013 -0.00015 0.00005 -0.00005 0.00000 0.00005 0.00002 -0.00007 0.00005 -0.00007 0.00002 0.00004 0.00014 -0.00012 0.00007 -0.00016 0.00002 -0.00006 -0.00010 -0.00004 0.00010 0.00004 0.00003 -0.00012 -0.00004 -0.00009 0.00007 0.00014 0.00002 0.00000 0.00002 0.00003 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0.00000 -0.00005 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00004 0.00001 0.00009 0.00006 3.58131 3.58263 2.40251 2.71346 2.78713 2.78801 2.69136 2.63802 1.92960 2.70442 2.69051 2.67286 2.86984 2.91752 2.09467 2.08449 2.91401 2.08869 2.08326 2.66063 2.07034 2.70101 2.87297 2.67672 2.06383 2.08819 2.09402 2.08410 2.07944 2.07866 2.07887 2.07913 2.09568 2.09576 2.08314 2.85238 2.68099 2.68522 2.66395 2.06882 2.66881 2.07421 2.67460 2.07001 2.67221 2.07020 2.07030 2.09655 2.11406 2.05151 2.25076 2.01203 2.01924 2.12795 2.09013 2.06429 2.07499 2.14324 2.06362 1.98887 1.91048 1.89556 1.88757 1.90816 1.86961 1.95300 1.89439 1.94856 1.91333 1.88797 1.86443 2.14932 2.07736 2.05643 2.05931 2.10238 2.12141 2.05485 2.14113 2.08705 2.13006 2.08823 2.06449 1.93978 1.96514 1.92219 1.87999 1.88929 1.86421 1.90566 1.83190 1.84555 1.96722 1.97409 1.92959 1.90729 1.84391 1.84209 1.95369 1.97728 1.93111 1.96085 1.95533 1.93337 1.88043 1.86426 1.86448 2.15860 2.11811 2.00633 2.04541 2.15869 2.07860 2.10309 2.06100 2.11907 2.10067 2.11111 2.07028 2.09699 2.09161 2.09459 2.09692 2.09103 2.09515 2.08982 2.09780 2.09550 2.40458 -0.69285 -0.96146 2.22429 1.76092 -2.40635 -0.37054 -1.16410 0.95181 2.98762 -1.15546 3.01403 0.96353 1.76727 -0.34643 -2.39692 3.14119 0.01884 -0.05477 3.10606 0.05657 -3.10244 -3.03046 0.09371 3.13483 -0.06330 -0.05029 3.03476 3.11764 -0.03715 0.01860 -3.13619 0.04119 -3.13158 -3.04645 0.06396 -0.61007 1.50091 -2.70372 2.47532 -1.69688 0.38168 -3.12949 1.12511 -1.07981 1.02510 -1.00348 3.07478 -1.00498 -3.03356 1.04471 3.10485 1.06845 -1.12993 -1.07564 -3.11203 0.97277 0.95127 -1.08512 2.99968 0.02367 -3.13136 -3.10488 0.02328 3.12655 -0.03367 -0.00146 3.12151 -2.07876 2.08469 0.00466 1.04891 -1.07082 3.13233 3.12365 0.01283 0.00164 -3.10918 0.38814 -2.71953 -2.73648 0.43904 -3.13401 -0.00074 -0.02473 3.10854 3.12734 0.03729 0.02028 -3.06977 0.01058 -3.13390 -3.12240 0.01630 -0.00171 -3.12889 3.08953 -0.03766 0.00828 3.13738 -3.13042 -0.00132 -0.01269 3.14139 3.11447 -0.01464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000009 0.006522 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.101351e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 15 16 18 6 8 9 12 18 41 7 10 13 14 15 25 26 16 27 28 11 29 12 17 13 30 31 32 33 34 35 36 37 38 39 40 19 20 21 22 42 23 43 24 44 24 45 46 1.8951 1.8958 1.2714 1.4359 1.4749 1.4753 1.4242 1.3959 1.0211 1.4311 1.4238 1.4144 1.5186 1.5439 1.1085 1.1031 1.542 1.1053 1.1024 1.4079 1.0956 1.4293 1.5203 1.4165 1.0921 1.105 1.1081 1.1028 1.1004 1.1 1.1001 1.1002 1.109 1.109 1.1023 1.5094 1.4187 1.4209 1.4097 1.0948 1.4123 1.0976 1.4153 1.0954 1.4141 1.0955 1.0956 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 8 12 12 18 4 4 7 6 6 13 4 4 4 15 15 25 4 4 4 16 16 27 6 6 11 10 10 12 5 5 11 7 7 12 7 7 7 31 31 32 1 1 1 8 8 34 2 2 2 9 9 36 11 11 11 38 38 39 3 3 5 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 9 9 18 41 41 7 10 10 13 14 14 15 25 26 25 26 26 16 27 28 27 28 28 11 29 29 12 17 17 11 13 13 12 30 30 31 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 38 39 40 39 40 40 5 19 19 20 21 21 22 42 42 23 43 43 24 44 44 24 45 45 23 46 46 120.1221 121.1213 117.5565 128.9621 115.2771 115.6944 121.9214 119.7528 118.2784 118.8881 122.7896 118.2464 113.9498 109.4691 108.6048 108.1461 109.3306 107.1249 111.8926 108.5462 111.6453 109.6234 108.176 106.8221 123.1458 119.0166 117.8334 117.9869 120.4604 121.548 117.7313 122.6769 119.5829 122.0407 119.6507 118.2853 111.1393 112.5862 110.1403 107.7118 108.2575 106.8102 109.1898 104.966 105.7442 112.7076 113.1046 110.5554 109.2867 105.651 105.5493 111.9342 113.282 110.6435 112.348 112.0314 110.7723 107.742 106.8149 106.8278 123.6771 121.3511 114.9642 117.189 123.6901 119.0929 120.4991 118.0839 121.4153 120.3612 120.9662 118.6084 120.1496 119.8392 120.0109 120.1442 119.8049 120.0457 119.7368 120.195 120.0644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 18 18 41 41 12 12 41 41 4 4 10 10 4 4 7 7 6 6 14 14 6 6 6 13 13 13 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 29 29 10 10 17 17 10 10 10 12 12 12 5 5 11 11 3 3 5 5 18 18 21 21 18 18 20 20 19 19 42 42 19 19 43 43 20 20 44 44 21 21 45 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 18 18 18 18 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 17 17 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 10 7 10 15 25 26 15 25 26 16 27 28 16 27 28 11 13 11 13 3 19 3 19 13 14 13 14 11 29 11 29 12 30 12 30 31 32 33 31 32 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 12 17 12 17 5 13 5 13 38 39 40 38 39 40 7 30 7 30 20 21 20 21 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 137.6796 -39.7737 -55.1432 127.4036 100.952 -137.8183 -21.1685 -66.6733 54.5565 171.2063 -66.2372 172.6597 55.1726 101.2575 -19.8456 -137.3327 179.9789 1.0739 -3.1413 177.9537 3.2249 -177.772 -173.644 5.359 179.64 -3.5868 -2.8706 173.9026 178.6064 -2.1471 1.0609 -179.6926 2.3501 -179.4361 -174.5707 3.6431 -34.9426 85.9957 -154.9142 141.8502 -97.2115 21.8786 -179.3386 64.4262 -61.897 58.6991 -57.5361 176.1407 -57.6186 -173.8539 59.823 177.8962 61.2144 -64.7322 -61.6261 -178.308 55.7454 54.5059 -62.1759 171.8775 1.3542 -179.4157 -177.9007 1.3295 179.1336 -1.9262 -0.0877 178.8525 -119.1175 119.4299 0.253 60.0847 -61.3679 179.4553 178.9828 0.7455 0.0972 -178.14 22.2087 -155.8455 -156.8198 25.1259 -179.5705 -0.0464 -1.4232 178.1009 179.1858 2.1415 1.1665 -175.8778 0.6105 -179.5546 -178.8976 0.9374 -0.098 -179.2696 177.0152 -2.1564 0.4747 179.7569 -179.3599 -0.0777 -0.729 179.9879 178.4406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 343.12209999999976 AuxInfo=1/0/N:17,14,24,22,23,20,21,15,16,8,9,13,10,11,7,19,12,6,18,1,2,5,4,3/E:(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s6;s10;s5s11;s7s12;s7;s1s8;s2s9;s11;s3s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.342866 0.000000 9.742294 8.487908 0.000000 4.095322 4.086867 6.534607 0.000000 8.199779 7.789114 2.314276 5.700053 0.000000 4.829988 4.634396 5.211747 1.452262 4.248679 0.000000 6.149645 5.280939 4.130107 2.454324 3.759043 1.414517 0.000000 2.695465 4.879010 7.601068 1.484718 6.494074 2.491018 3.666681 0.000000 4.747188 2.693566 7.159881 1.487842 6.468610 2.464567 3.232474 2.516261 0.000000 4.651032 5.113731 5.271825 2.507778 3.724824 1.404726 2.434992 2.996109 3.404779 0.000000 5.830296 6.093402 4.337666 3.789685 2.456383 2.448177 2.838335 4.340094 4.631696 1.395989 0.000000 6.964346 6.587888 2.934800 4.267788 1.432359 2.816418 2.444541 5.103562 5.072884 2.420694 1.420671 0.000000 7.082085 6.216454 2.803297 3.737451 2.471194 2.424625 1.400733 4.818790 4.488571 2.782847 2.441439 1.401665 0.000000 6.837585 5.467857 4.716530 2.884989 4.962850 2.544566 1.492785 4.167527 3.378948 3.820008 4.330653 3.796055 2.493127 0.000000 1.788864 4.728801 8.396230 2.569990 6.966218 3.313365 4.688076 1.532405 3.089288 3.255475 4.574002 5.648039 5.676508 5.420491 0.000000 5.057118 1.790517 7.283589 2.551627 6.343442 2.956876 3.841709 3.376276 1.532441 3.353931 4.435454 5.058262 4.795631 4.353790 3.303805 0.000000 6.164650 6.947246 5.151000 5.004414 2.905125 3.805675 4.333662 5.279264 5.790050 2.498032 1.495669 2.551317 3.826371 5.826154 5.147801 5.343396 0.000000 9.457183 8.612586 1.213827 6.636820 1.410489 5.219257 4.401493 7.564258 7.336700 4.954047 3.792757 2.537401 3.001184 5.303241 8.184030 7.300384 4.304675 0.000000 10.578744 9.884676 2.400261 8.033778 2.422810 6.594191 5.873651 8.878264 8.741125 6.147155 4.853099 3.807409 4.477544 6.803416 9.387144 8.590765 4.963987 1.501819 0.000000 11.619154 10.290521 3.095804 8.930251 3.459893 7.504877 6.755658 9.878520 9.461721 7.075814 5.799748 4.780478 5.380507 7.611306 10.326878 9.171555 5.852396 2.499780 1.400423 0.000000 10.780064 10.842634 3.435484 8.632970 3.080087 7.202819 6.590252 9.295034 9.508043 6.638908 5.313957 4.443961 5.235685 7.576642 9.779429 9.421025 5.204656 2.519860 1.400496 2.433058 0.000000 12.741672 11.574692 4.414558 10.246423 4.653515 8.808198 8.109750 11.132954 10.802479 8.282873 6.954070 6.037251 6.727118 8.989498 11.517886 10.459527 6.797271 3.785666 2.417789 1.398011 2.802665 0.000000 11.985614 12.067935 4.657045 9.989904 4.380301 8.553855 7.972989 10.621244 10.843728 7.915507 6.557305 5.776109 6.612198 8.959717 11.032858 10.679579 6.252612 3.798572 2.417608 2.802649 1.397617 2.425348 0.000000 12.909442 12.401462 5.052479 10.723219 5.025018 9.272765 8.643584 11.468750 11.431998 8.653277 7.281638 6.456598 7.254089 9.589584 11.839569 11.150416 6.972072 4.290725 2.789311 2.423032 2.423110 1.398822 1.399340 0.000000 2.885461 5.137307 8.393676 2.098617 7.469588 3.369932 4.350840 1.117173 2.798108 4.074534 5.409299 6.066612 5.613953 4.506615 2.175163 3.910887 6.390773 8.462721 9.819293 10.823757 10.244705 12.102710 11.590136 12.451499 0.000000 2.834670 5.894552 7.315979 2.113827 6.155794 2.618522 3.654921 1.116980 3.447935 2.951925 4.116460 4.841321 4.639826 4.262249 2.181712 4.289462 5.005117 7.225408 8.486519 9.593205 8.757154 10.803711 10.071933 11.018620 1.780543 0.000000 4.517180 2.842093 8.220478 2.128492 7.533520 3.405596 4.209295 2.614034 1.113335 4.302793 5.608357 6.122399 5.523665 4.163844 3.084752 2.186528 6.699684 8.415424 9.825604 10.568876 10.556245 11.908851 11.898459 12.518810 2.478212 3.668302 0.000000 5.793681 2.879531 6.797909 2.102069 6.470708 2.788513 3.046235 3.380590 1.118240 3.943336 4.990680 5.127941 4.295400 2.785936 4.168086 2.172317 6.282804 7.147677 8.596739 9.245900 9.462671 10.620664 10.809699 11.333342 3.547170 4.173581 1.780759 0.000000 3.827851 5.049060 6.314345 2.740327 4.601112 2.162919 3.424747 2.759176 3.531819 1.093947 2.147894 3.410671 3.876793 4.703699 2.517070 3.298354 2.679592 5.906993 7.000320 7.913080 7.407082 9.057304 8.621984 9.374097 3.869483 2.812287 4.247490 4.319120 0.000000 8.104955 6.913172 2.063434 4.610450 2.704489 3.417741 2.157771 5.754009 5.269260 3.881571 3.437157 2.167078 1.098732 2.676550 6.709794 5.645346 4.715117 2.673469 4.162283 4.988335 5.012760 6.349089 6.367503 6.937210 6.455045 5.555408 6.283731 4.881759 4.975517 0.000000 6.301695 5.512213 5.712317 2.548512 5.804753 2.729166 2.158877 3.631440 3.142093 4.100372 4.860769 4.555616 3.365313 1.101794 5.028905 4.412578 6.326719 6.247483 7.738044 8.619989 8.409807 9.985267 9.804469 10.516386 3.739357 3.746385 3.682175 2.655692 4.817369 3.662860 0.000000 7.339651 4.889452 5.036807 3.251709 5.429084 3.057481 2.148296 4.669543 3.244839 4.312657 4.840514 4.309642 3.039912 1.099377 5.793340 4.085796 6.311850 5.694194 7.182755 7.819031 8.106099 9.215547 9.459078 9.953192 4.954283 4.984305 4.027087 2.371845 5.149834 3.128992 1.773257 0.000000 7.705776 6.508519 4.297529 3.897996 4.977110 3.422294 2.162551 5.073158 4.474703 4.568343 4.836099 4.031511 2.648982 1.098748 6.382356 5.430177 6.308082 5.055531 6.521003 7.340873 7.261475 8.694517 8.626709 9.265031 5.380080 4.999420 5.224705 3.840796 5.527469 2.410072 1.769965 1.768531 0.000000 2.369983 3.987982 8.960240 2.911719 7.612550 3.836720 5.170575 2.205742 2.869101 3.902701 5.236984 6.277042 6.231622 5.769936 1.105526 2.879426 5.821760 8.799891 10.028630 10.871524 10.528957 12.085961 11.781379 12.503759 2.532204 3.119218 2.629700 3.980062 3.192860 7.238903 5.375329 5.948528 6.806032 0.000000 2.375276 4.848482 7.887000 2.874915 6.251459 3.124773 4.535570 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3.234025 2.159126 2.883767 4.201321 6.326002 5.918653 5.623829 1.099301 4.184084 4.661803 5.327820 5.038487 6.210752 5.968112 6.493977 7.230701 5.964026 7.236058 6.692913 3.446441 4.975822 6.948982 6.669616 6.790463 6.459174 4.909869 4.811749 5.443205 0.000000 6.579853 7.975553 5.193957 5.667752 2.918874 4.452537 4.852384 5.823224 6.620756 3.225117 2.158191 2.893782 4.205548 6.314993 5.780305 6.323285 1.099343 4.242384 4.705755 5.732454 4.655156 6.556649 5.644801 6.517778 6.909174 5.352221 7.506352 7.095943 3.431744 4.984814 6.792311 6.926875 6.657866 6.573458 4.847852 5.684336 6.092122 1.784424 0.000000 5.447906 6.760643 6.204439 4.969705 3.992066 4.009649 4.841541 4.995405 5.707533 2.605445 2.165271 3.469606 4.606700 6.313264 4.571154 5.164176 1.099329 5.396062 6.051371 6.908674 6.240857 7.813099 7.234004 7.957893 6.105242 4.785621 6.500861 6.371210 2.314513 5.585141 6.673283 6.780826 6.920655 5.224218 3.514213 4.654364 4.717583 1.759606 1.757655 0.000000 8.263110 8.210142 3.195854 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AuxInfo=1/0/N:17,14,24,22,23,20,21,15,16,8,9,13,10,11,7,19,12,6,18,1,2,5,4,3/E:(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s6;s10;s5s11;s7s12;s7;s1s8;s2s9;s11;s3s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.745349 0.000000 10.200491 8.716229 0.000000 4.182398 4.166606 6.688006 0.000000 8.592798 8.259268 2.352326 5.716785 0.000000 5.083920 4.878001 5.341161 1.435944 4.281951 0.000000 6.434703 5.253827 4.254672 2.506605 3.790445 1.431083 0.000000 2.810388 5.076574 7.772817 1.474861 6.548048 2.522454 3.741053 0.000000 4.885305 2.811244 7.306184 1.475278 6.628888 2.535388 3.170137 2.522863 0.000000 4.969486 5.759605 5.358791 2.473495 3.721127 1.423761 2.450647 3.006837 3.668573 0.000000 6.199482 6.788635 4.404738 3.785235 2.442502 2.490271 2.872808 4.372691 4.898650 1.407934 0.000000 7.348170 7.023785 2.997529 4.293468 1.424205 2.858153 2.476425 5.169135 5.231380 2.431865 1.429327 0.000000 7.425178 6.326579 2.908335 3.780958 2.492595 2.450365 1.414413 4.896023 4.506459 2.789642 2.459336 1.416460 0.000000 7.086738 5.095224 4.845154 3.014342 5.006900 2.590017 1.518639 4.276927 3.170503 3.867649 4.386737 3.840626 2.517926 0.000000 1.895053 5.052867 8.748049 2.531314 7.277302 3.487732 4.860220 1.543910 3.160880 3.556593 4.910195 5.954086 5.911377 5.542307 0.000000 5.331214 1.895794 7.563785 2.500169 6.758016 3.152548 3.843990 3.457502 1.542041 3.912316 5.027987 5.452308 4.936082 4.118833 3.487531 0.000000 6.567646 7.908282 5.196663 5.011970 2.887708 3.873920 4.392810 5.316211 6.159854 2.542414 1.520316 2.574539 3.864889 5.905882 5.547806 6.121445 0.000000 9.860521 8.991192 1.271403 6.711282 1.395946 5.289609 4.482025 7.658009 7.494908 4.969416 3.785349 2.545054 3.068666 5.404050 8.498787 7.660986 4.263295 0.000000 10.998263 10.369188 2.427292 8.105513 2.450634 6.671637 5.962096 8.968223 8.936104 6.169703 4.855944 3.834544 4.555058 6.910250 9.725796 9.026519 4.919385 1.509423 0.000000 12.289257 11.100692 2.860421 9.179882 3.698030 7.761873 6.904447 10.149495 9.878143 7.390305 6.126558 5.000710 5.496097 7.671131 10.936734 9.920926 6.262746 2.499620 1.418721 0.000000 10.994113 11.126425 3.698066 8.572722 2.936598 7.150700 6.671554 9.245653 9.554416 6.406016 5.016694 4.326371 5.327997 7.777217 9.899345 9.640228 4.673732 2.583971 1.420948 2.447910 0.000000 13.431618 12.425483 4.258917 10.493913 4.878305 9.065308 8.269835 11.407734 11.230376 8.587844 7.264538 6.250845 6.857084 9.070962 12.142458 11.231112 7.184655 3.809696 2.455612 1.409685 2.825368 0.000000 12.260991 12.452396 4.862340 9.970141 4.332490 8.550831 8.078889 10.614528 10.949939 7.760403 6.359999 5.728574 6.725446 9.162841 11.220633 10.987824 5.855466 3.867321 2.458119 2.824803 1.412298 2.447079 0.000000 13.422450 13.053676 5.091215 10.852851 5.136816 9.417907 8.790529 11.621805 11.721033 8.753343 7.367762 6.559956 7.389375 9.743726 12.274998 11.720616 7.013420 4.348368 2.840624 2.448395 2.449469 1.415349 1.414055 0.000000 2.943496 5.274750 8.459122 2.119829 7.424326 3.337278 4.335039 1.108463 2.757225 4.033041 5.366914 6.037479 5.591937 4.524521 2.162944 3.936961 6.362094 8.454071 9.803491 10.952919 10.127129 12.236969 11.506354 12.493046 0.000000 2.949916 6.069783 7.466987 2.104762 6.108298 2.589041 3.759663 1.103062 3.435478 2.743822 3.953128 4.809594 4.710671 4.480674 2.174367 4.357560 4.778145 7.250595 8.485240 9.731662 8.643430 10.940503 9.987509 11.059706 1.779185 0.000000 4.532289 2.993960 8.332624 2.106038 7.642573 3.429890 4.131376 2.554595 1.105288 4.496292 5.808994 6.229020 5.509418 3.963681 3.053663 2.178153 7.004750 8.528814 9.971553 10.936188 10.552149 12.289135 11.951804 12.757626 2.387814 3.596600 0.000000 5.891705 2.904005 6.906001 2.142811 6.590884 2.829879 2.934209 3.362337 1.102436 4.154072 5.211075 5.243855 4.266689 2.466302 4.217937 2.157277 6.601486 7.275780 8.760944 9.591478 9.518460 10.977052 10.916235 11.583795 3.460965 4.141043 1.772654 0.000000 4.133804 5.887984 6.394866 2.683662 4.589233 2.177298 3.443055 2.739917 3.878369 1.095577 2.150107 3.418314 3.885080 4.758574 2.861995 3.995110 2.711910 5.908151 7.004002 8.268451 7.085277 9.401778 8.383794 9.456112 3.838845 2.473533 4.531420 4.600099 0.000000 8.447099 6.872769 2.166840 4.672881 2.713322 3.442513 2.172948 5.842464 5.234609 3.881567 3.439062 2.159909 1.092132 2.702475 6.928680 5.687275 4.731540 2.750163 4.246876 4.971730 5.238726 6.369144 6.581439 7.066633 6.441135 5.674012 6.225882 4.795950 4.976998 0.000000 6.546230 5.141483 5.796741 2.741108 5.807636 2.779301 2.176632 3.774699 2.908422 4.138482 4.888807 4.568290 3.365220 1.105022 5.156993 4.181400 6.374551 6.298017 7.789517 8.617542 8.562504 10.003942 9.958405 10.613593 3.782072 4.022616 3.440856 2.264094 4.872645 3.660855 0.000000 7.501471 4.352729 5.254084 3.351596 5.557373 3.117135 2.197004 4.736400 3.020283 4.411057 4.971227 4.428901 3.122555 1.108111 5.830698 3.722780 6.477251 5.891175 7.391621 8.037275 8.352706 9.445888 9.718027 10.210076 4.963124 5.147083 3.833392 2.097176 5.247887 3.214988 1.787186 0.000000 8.015952 6.074791 4.335127 4.041778 4.945236 3.452929 2.162379 5.218704 4.267655 4.574593 4.828290 4.003889 2.612198 1.102845 6.547855 5.191077 6.315054 5.078288 6.549025 7.194708 7.503568 8.586831 8.848602 9.333033 5.427659 5.278843 5.019589 3.510954 5.547888 2.370222 1.789113 1.775115 0.000000 2.424692 4.345474 9.313283 2.873577 7.976251 4.023155 5.305707 2.214987 2.957034 4.297676 5.669893 6.625297 6.452650 5.802519 1.100391 3.070781 6.378024 9.149749 10.422044 11.570582 10.686397 12.807397 12.018272 13.015512 2.519179 3.108315 2.622767 4.043069 3.695094 7.422560 5.399912 5.898400 6.867272 0.000000 2.435656 5.272190 8.407856 2.860493 6.744891 3.415383 4.840451 2.219562 3.597971 3.090084 4.325586 5.507832 5.693492 5.772490 1.099980 3.576182 4.761410 8.031266 9.170590 10.400362 9.267822 11.551813 10.547511 11.621567 3.105758 2.554828 3.766396 4.642652 2.198212 6.758361 5.583005 6.055723 6.755812 1.808535 0.000000 5.973886 2.435056 6.723636 2.799137 5.939500 2.915797 3.415893 3.963277 2.203504 3.535367 4.420756 4.723323 4.276139 3.896006 4.082381 1.100090 5.514875 6.798129 8.127872 8.974248 8.782377 10.268144 10.104899 10.783774 4.617427 4.677810 3.106576 2.533025 3.796341 4.995885 4.243261 3.470199 4.888346 3.875905 3.921870 0.000000 4.689006 2.433684 8.266528 2.846036 7.189822 3.596047 4.566833 3.379720 2.220267 4.042979 5.222711 5.899225 5.604953 5.034616 2.924409 1.100229 6.104567 8.219390 9.517161 10.488426 9.998224 11.751564 11.320348 12.134538 3.928463 4.293909 2.536616 3.098473 3.825289 6.460931 5.020762 4.757754 6.120022 2.373165 2.910338 1.809454 0.000000 7.389781 8.120246 5.171066 5.710754 2.892365 4.540963 4.936678 6.154475 6.699855 3.284692 2.196210 2.919718 4.256873 6.438145 6.271910 6.440588 1.108981 4.155966 4.625494 5.875694 4.372453 6.715165 5.453266 6.536234 7.227255 5.733632 7.607727 7.102459 3.476258 5.012408 7.035354 6.879040 6.822050 7.000186 5.402073 5.700617 6.424634 0.000000 7.075589 8.875195 5.202866 5.696123 2.906494 4.533315 4.914137 5.894526 6.946696 3.283086 2.192310 2.923224 4.246789 6.377112 6.249654 7.068675 1.109021 4.171100 4.625116 6.027460 4.143596 6.846155 5.267137 6.527913 6.874942 5.189673 7.759519 7.337907 3.488856 4.995787 6.809605 7.071760 6.645166 7.164556 5.536755 6.495696 7.084646 1.791462 0.000000 5.808835 7.848841 6.253685 4.942624 3.974053 4.054856 4.882147 4.989409 6.111818 2.631381 2.171466 3.482484 4.630784 6.379513 4.962063 6.018561 1.102344 5.357923 6.009444 7.351530 5.686954 8.239359 6.799821 8.001280 6.056005 4.457193 6.843788 6.719968 2.333209 5.591861 6.712273 6.928990 6.922325 5.819708 4.086020 5.548895 5.810414 1.775467 1.775648 0.000000 8.656036 8.784682 3.220470 6.195538 1.021097 4.791321 4.552473 6.881209 7.182246 3.948738 2.549030 2.076757 3.371170 5.875195 7.449738 7.209448 2.404921 2.056047 2.518161 3.862558 2.518680 4.832146 3.847197 4.829177 7.825275 6.376195 8.173854 7.271798 4.631979 3.716796 6.619647 6.425746 5.895554 8.199006 6.801294 6.391496 7.507169 2.227244 2.288262 3.499252 0.000000 12.449010 10.715591 2.515059 9.068534 3.976555 7.691706 6.692021 10.150404 9.631650 7.509199 6.357473 5.101279 5.327850 7.280101 10.997957 9.680210 6.722167 2.650708 2.161860 1.094768 3.429657 2.189647 3.919160 3.449603 10.901390 9.823690 10.694295 9.236831 8.458507 4.640575 8.271541 7.546545 6.736021 11.557048 10.527085 8.727620 10.338994 6.364650 6.610325 7.816147 4.370704 0.000000 10.126549 10.823885 4.047404 8.002517 2.688708 6.616689 6.315009 8.536603 9.092362 5.746599 4.366666 3.921581 5.072488 7.527114 9.146865 9.225599 3.858592 2.840772 2.197472 3.450914 1.097628 3.921739 2.164229 3.433526 9.431052 7.864813 10.043597 9.158253 6.332937 5.184632 8.217827 8.183319 7.353559 9.991599 8.504092 8.437724 9.501399 3.702686 3.180143 4.816159 2.059095 4.344526 0.000000 14.414320 13.059147 4.913573 11.340049 5.828273 9.924373 9.050871 12.317489 11.995820 9.524741 8.232052 7.158822 7.649635 9.746329 13.072577 11.970740 8.213660 4.672833 3.445932 2.173424 3.920760 1.095400 3.440452 2.180367 13.126290 11.891408 13.064207 11.677003 10.367843 7.065549 10.710084 10.051345 9.205581 13.697972 12.496957 10.986385 12.537084 7.711936 7.917170 9.272152 5.851352 2.525452 5.016983 0.000000 12.424239 13.108099 5.822353 10.467222 5.004482 9.077422 8.738522 10.985741 11.527124 8.167792 6.774685 6.335675 7.438459 9.896186 11.518193 11.565773 6.059132 4.755473 3.448691 3.920144 2.175487 3.440883 1.095500 2.179658 11.893709 10.293472 12.496606 11.575752 8.681281 7.401560 10.632113 10.501571 9.633070 12.364663 10.807528 10.717826 11.814938 5.679949 5.359066 6.896701 4.367203 5.014343 2.482677 4.347326 0.000000 14.397921 14.105093 6.161075 11.923983 6.209517 10.490379 9.883211 12.666787 12.801496 9.787704 8.392500 7.633431 8.483598 10.837574 13.289537 12.776363 7.945571 5.443748 3.936176 3.441416 3.441919 2.182469 2.179901 1.095553 13.546746 12.084423 13.837931 12.674521 10.454248 8.158071 11.704982 11.300049 10.415068 14.041062 12.610303 11.830745 13.168416 7.433251 7.423394 8.893205 5.846289 4.358928 4.334128 2.514233 2.511442 0.000000 0.3360878 0.0727317 0.0641154 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= 278 278 278 278 278 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 95834 LenC2= 15188 LenP2D= 46017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.82D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 272 272 273 273 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1840.25298501443 -1840.25873014343 -0.005745128994 -1840.48973703435 -0.231006890925 -1839.83594251339 0.653794520962 -1840.60916911093 -0.773226597540 -1840.65646241739 -0.047293306460 -1840.66145753628 -0.004995118890 -1840.66172238413 -0.000264847854 -1840.66179771265 -0.000075328520 -1840.66180148987 -0.000003777217 -1840.66196860985 -0.000167119977 -1840.66197687532 -0.000008265466 -1840.66197401966 0.000002855658 -1840.66197729959 -0.000003279929 -1840.66197741298 -0.000000113395 -1840.66197741489 -0.000000001913 -1840.66197741500 -0.000000000102 -1840.66197741499 0.000000000008 -1840.66197741 18 1.834412683861e+03 -8.741228241866e+03 2.859394025610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12393645e+00 1.05628551e+00 7.27861841e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018533873 0.032533576 -0.007161718 0.017954274 -0.026499774 0.019827978 0.007930543 -0.062268674 -0.039163809 0.000391600 0.010905906 0.014276557 0.006423379 0.000851132 -0.002061552 0.010850041 -0.007225847 -0.011694018 -0.001560093 0.001690906 0.002062489 -0.001926890 -0.007493988 -0.016544295 -0.000456965 -0.008488605 -0.019801167 0.003070023 0.003336410 0.000129649 -0.001362573 0.000829896 -0.000006321 -0.012025887 0.003512014 0.003990681 -0.005701314 -0.011450392 -0.008309936 0.006602968 -0.005069654 -0.010457243 -0.012914855 -0.021720307 0.015879771 -0.019911222 0.021528834 -0.007252420 -0.003084303 0.006514514 0.005833237 -0.004037912 0.061060515 0.039694956 0.010519260 -0.003751265 -0.001794801 -0.000156243 -0.008637473 0.002826933 0.004345975 0.006681040 -0.002992981 -0.004763147 -0.007202864 0.006270422 -0.004959373 0.009013611 -0.003485742 -0.010673467 0.004103611 0.002553080 -0.002171457 0.003423624 0.004919214 0.003047679 -0.003885323 0.006056225 -0.004324053 0.001397736 0.001408205 0.003144188 0.003806943 0.006282539 -0.005801719 -0.001056697 0.000261839 0.003217880 0.004639165 0.002937818 0.002616659 0.001317707 0.001912675 0.001753275 -0.005496677 0.001794046 -0.004359066 -0.000655576 -0.000040177 -0.001020323 0.001480292 -0.002675561 0.009888563 0.000090411 -0.003749955 0.004602665 0.000335792 -0.002274867 0.000128655 -0.001705198 -0.001378321 -0.004822658 -0.000732846 0.004376560 -0.005172355 0.004140349 -0.001369923 0.002744997 -0.000039114 -0.000268400 -0.002821990 -0.002198122 -0.000636155 0.001600806 -0.002276739 0.000426349 0.002448971 0.002196288 -0.002550660 -0.002246276 -0.002218148 0.002614368 -0.001839108 0.003562897 -0.001619293 -0.003703027 0.001120113 0.000953722 0.062268674 0.011724174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1840.69120952739 -1840.69123432820 -0.000024800803 -1840.69123388048 0.000000447713 -1840.69123447760 -0.000000597116 -1840.69123449559 -0.000000017988 -1840.69123450149 -0.000000005899 -1840.69123450169 -0.000000000202 -1840.69123450170 -0.000000000015 -1840.69123450169 0.000000000012 -1840.69123450 9 1.833379051281e+03 -8.648347075337e+03 2.813515998055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.693001 -100.688844 -18.740486 -14.047875 -14.026670 -10.011044 -9.964518 -9.959103 -9.953137 -9.951474 -9.948467 -9.946814 -9.932208 -9.928294 -9.925860 -9.923562 -9.922846 -9.919950 -9.918077 -9.917278 -9.913901 -9.909771 -9.898601 -9.893340 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0.163536 0.167092 0.174269 0.180450 0.186250 0.193209 0.195779 0.201771 0.203781 0.205614 0.223690 0.232440 0.233758 0.236129 0.242598 0.245522 0.253565 0.255373 0.261750 0.265387 0.269192 0.271737 0.278881 0.285080 0.288120 0.297911 0.305657 0.309748 0.316261 0.320761 0.324735 0.329611 0.336949 0.339553 0.348621 0.353151 0.357522 0.362681 0.364714 0.371349 0.372726 0.379377 0.382443 0.387998 0.388292 0.389841 0.396219 0.398769 0.404199 0.404474 0.411466 0.418919 0.425019 0.426325 0.439349 0.442423 0.445158 0.453236 0.464390 0.475998 0.482059 0.488504 0.501754 0.515237 0.519226 0.525201 0.545284 0.553232 0.564525 0.573122 0.578878 0.586629 0.611694 0.615417 0.621705 0.628485 0.633375 0.639659 0.655531 0.666189 0.678893 0.692404 0.703305 0.705983 0.709241 0.719682 0.727749 0.737627 0.768739 0.782096 0.794309 0.804188 0.824113 0.846737 0.862941 0.870712 0.879898 0.885087 0.895244 0.908868 0.920603 0.926167 0.933914 0.950432 0.957226 0.964830 0.967416 0.978319 0.988542 1.005698 1.024178 1.040629 1.055478 1.059507 1.069350 1.073550 1.085785 1.097096 1.104096 1.116938 1.120365 1.130115 1.145435 1.152254 1.164304 1.170017 1.198912 1.208783 1.232751 1.243330 1.253811 1.272791 1.301049 1.345566 1.361386 1.388841 1.421696 1.433415 1.446030 1.477024 1.574898 1.732323 5.900217 5.901819 5.904696 5.906758 5.920296 5.925208 8.656508 8.689839 22.277680 22.330559 22.481215 22.488540 22.492192 22.540612 22.558091 22.581167 22.584078 22.619024 22.620918 22.635413 22.643732 22.654753 22.664810 22.686244 22.751512 22.762586 22.818735 31.504620 31.564415 41.563102 217.529482 217.568482 137.017145 137.017147 29.117301 22.044350 22.047964 15.956860 15.957500 15.957516 15.955505 15.958435 15.958025 15.956191 15.953764 15.954794 15.954700 15.955760 15.956200 15.955744 15.954965 15.954505 15.955798 15.953125 15.952821 15.955600 21.398459 21.398443 20.479966 20.480039 20.497471 20.497791 20.497382 20.497740 2.429738 1.783567 2.078842 1.513725 1.751028 2.233201 2.341137 1.560705 1.633476 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1.621524 1.517755 1.537301 1.626380 1.450628 1.506080 1.731370 1.826295 1.734290 2.071830 2.020516 1.805021 1.709608 1.976980 1.779381 1.964308 2.306691 1.997117 1.946081 1.987483 2.093733 1.978422 2.259850 2.009184 2.144587 2.050449 2.139259 2.016917 2.017751 1.742725 1.888975 2.304831 2.123868 1.650127 1.886969 2.094794 2.179659 2.197599 1.803460 2.265483 2.340640 1.874083 2.044038 2.100691 2.508933 2.584243 3.157275 2.510155 2.951581 2.421884 2.932308 2.603244 2.140411 2.288136 2.702161 2.739129 2.747710 3.021066 3.122140 2.646634 3.075738 2.455217 2.429131 2.628469 2.559150 2.451298 2.635247 2.963258 2.998727 2.669373 2.988432 2.856690 2.927632 2.974479 2.840106 2.702339 3.045440 2.908282 2.866880 2.844667 3.080153 2.826083 2.950825 2.960357 2.930363 2.868866 2.797530 2.849322 2.741478 2.847045 2.665586 2.712639 2.749107 2.700549 2.805783 2.696678 2.824498 2.822267 2.634990 2.690645 3.000438 3.026074 2.891940 2.895880 2.738565 2.836968 2.721669 2.716604 2.757296 3.086589 2.854705 3.354951 3.305269 2.965905 4.255347 5.055414 16.522489 16.531192 16.521065 16.529050 16.559237 16.564354 34.759741 34.779126 57.410499 57.410564 57.409331 57.408586 57.408116 57.406071 57.406283 57.397489 57.389917 57.395148 57.385073 57.406687 57.395030 57.392142 57.396485 57.394724 57.399180 57.381834 57.387059 80.072025 80.069525 105.844069 561.709666 561.752008 1.833379051281D+03 PT8921.500S 2018-02-28T20:24:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.012796 -0.015964 -0.201252 -0.185361 -0.486226 0.245560 0.374145 -0.410332 -0.382435 -0.471004 0.272562 0.323024 -0.549787 -0.847560 -0.627566 -0.632669 -0.866928 0.099253 0.259518 -0.387794 -0.406158 -0.221241 -0.219038 -0.231087 0.247960 0.249427 0.234202 0.255611 0.194052 0.312973 0.251577 0.230806 0.236892 0.272527 0.260240 0.289325 0.270710 0.234212 0.231432 0.247097 0.339202 0.256770 0.256751 0.236834 0.235982 0.236553 0.00000 -10.01104 -9.96452 -9.95910 -9.95314 -9.95147 -9.94847 -9.94681 -9.93221 -9.92829 -9.92586 -9.92356 -9.92285 -9.91995 -9.91808 -9.91728 -9.91390 -9.90977 -9.89860 -9.89334 -9.17158 -9.16744 -6.99727 -6.99306 -6.98381 -6.98356 -6.97971 -6.97945 -0.95377 -0.87383 -0.86838 -0.79311 -0.78170 -0.77659 -0.76608 -0.72408 -0.70678 -0.69063 -0.69009 -0.68328 -0.66370 -0.64331 -0.60939 -0.59846 -0.57867 -0.56993 -0.55819 -0.55679 -0.52969 -0.52253 -0.49662 -0.47533 -0.46878 -0.45402 -0.44109 -0.43281 -0.42651 -0.42034 -0.41722 -0.40442 -0.39907 -0.39745 -0.38841 -0.38464 -0.38372 -0.37722 -0.37538 -0.37189 -0.36485 -0.36143 -0.36064 -0.35335 -0.34933 -0.34057 -0.33805 -0.33075 -0.32506 -0.31866 -0.31401 -0.31193 -0.30922 -0.27832 -0.26264 -0.25859 -0.25750 -0.25426 -0.24322 -0.23964 -0.22149 -0.21858 -0.20868 -0.17296 -0.08325 -0.05344 -0.04343 -0.03909 -0.03195 -0.02450 0.00894 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0.93391 0.95043 0.95723 0.96483 0.96742 0.97832 0.98854 1.00570 1.02418 1.04063 1.05548 1.05951 1.06935 1.07355 1.08579 1.09710 1.10410 1.11694 1.12037 1.13011 1.14544 1.15225 1.16430 1.17002 1.19891 1.20878 1.23275 1.24333 1.25381 1.27279 1.30105 1.34557 1.36139 1.38884 1.42170 1.43342 1.44603 1.47702 1.57490 1.73232 5.90022 5.90182 5.90470 5.90676 5.92030 5.92521 8.65651 8.68984 22.27768 22.33056 22.48122 22.48854 22.49219 22.54061 22.55809 22.58117 22.58408 22.61902 22.62092 22.63541 22.64373 22.65475 22.66481 22.68624 22.75151 22.76259 22.81874 31.50462 31.56442 41.56310 217.52948 217.56848 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 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22404 0.97403 1.01223 1.08131 0.92950 1.79838 1.78872 1.80025 0.22814 0.22889 0.22797 0.86250 0.73950 0.88646 0.89560 0.70770 0.93474 0.74383 1.22404 0.97400 1.01226 1.08095 0.92893 1.79733 1.78900 1.80107 0.22821 0.22886 0.22794 0.84935 0.74324 0.89618 0.86945 0.70702 0.96454 1.13251 0.85919 0.97120 0.86827 1.31753 1.03104 1.03000 0.44238 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0.51713 0.26862 0.51525 0.25090 0.51558 0.25395 0.51525 0.25069 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 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.063773 -0.066201 -0.267161 -0.216943 -0.481950 0.292372 0.369242 -0.396141 -0.363269 -0.552778 0.281056 0.333666 -0.547521 -0.849259 -0.586566 -0.584856 -0.857647 0.133118 0.243828 -0.343955 -0.358982 -0.223448 -0.237540 -0.228027 0.251621 0.256366 0.234394 0.267719 0.226036 0.313451 0.235328 0.230830 0.245034 0.267871 0.268151 0.283393 0.263501 0.230424 0.229380 0.247236 0.334549 0.274814 0.214245 0.233854 0.230472 0.234062 0.00000 -1.11379586e+00 1.25730956e+00 4.68137020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8310 3.1958 1.1899 4.4321 -154.8384 -164.3539 -161.8608 -10.8760 -11.0087 7.7671 5.5127 -4.0029 -1.5098 -10.8760 -11.0087 7.7671 -583.8005 3.3070 -61.9840 -192.9307 -4.1909 -10.0665 -82.3005 9.2785 -23.3315 40.5071 -16916.3198 -3206.7533 -974.1915 -294.4920 -493.3524 -187.8069 132.8227 -86.2282 106.8617 -3779.8040 -3254.8566 -703.9683 206.4334 -115.0288 31.7864 0 -1840.6912345 4.608E-9 1.652E-5 4.0985344,-2.9760476,-1.1224869,-8.0860557,-8.1847217,5.7746281 C01 [X(C19H22Cl2N2O1)] -1.1137959 1.2573096 0.468137 @ 0.000007857 0.000013740 -0.000001103 0.000007097 -0.000013349 -0.000004756 -0.000001994 0.000066466 0.000023765 -0.000059665 -0.000007441 0.000010711 0.000009095 0.000029470 0.000013399 0.000016483 0.000029261 -0.000014058 0.000020429 0.000000076 0.000005946 0.000029965 0.000020686 0.000015215 0.000033669 -0.000031572 -0.000002532 0.000010527 -0.000011816 -0.000009722 0.000006676 -0.000004507 0.000006741 -0.000016869 -0.000015153 -0.000003297 -0.000012588 0.000008979 0.000001444 -0.000001850 -0.000004647 0.000004840 -0.000027474 -0.000034771 -0.000000950 -0.000016201 0.000023671 -0.000017062 0.000006626 -0.000010293 0.000000357 -0.000005776 -0.000102521 -0.000046511 0.000008144 0.000028265 0.000001989 -0.000002116 0.000001182 0.000000279 -0.000020156 0.000009530 0.000003400 -0.000008591 0.000007138 0.000001731 0.000028496 -0.000003693 -0.000006306 -0.000005336 -0.000019599 0.000002038 -0.000005322 -0.000000680 0.000001545 0.000003858 0.000005587 -0.000001713 -0.000000183 0.000006766 -0.000004589 -0.000002663 0.000009550 0.000004609 -0.000002536 0.000008301 0.000007785 0.000007592 -0.000003573 -0.000000367 -0.000006162 0.000002136 -0.000011396 -0.000003281 0.000000239 -0.000007487 -0.000004156 0.000010972 -0.000014847 0.000007347 0.000004210 0.000003585 -0.000002094 0.000001205 0.000007444 -0.000000042 -0.000008336 0.000002510 0.000001743 -0.000009725 0.000007048 -0.000001283 -0.000002446 0.000006109 -0.000002773 0.000001377 0.000003953 0.000002051 0.000000477 0.000005503 -0.000004599 0.000001963 -0.000002497 -0.000000221 -0.000002604 -0.000000774 0.000009390 -0.000005755 0.000004601 -0.000000416 -0.000000244 -0.000005575 -0.000003149 -0.000001097 0.000007742 0.000000448 0.000002576 0.000001253 343.12209999999976 AuxInfo=1/0/N:17,14,24,22,23,20,21,15,16,8,9,13,10,11,7,19,12,6,18,1,2,5,4,3/E:(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s6;s10;s5s11;s7s12;s7;s1s8;s2s9;s11;s3s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000269068 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.12209999999976 0 1 AuxInfo=1/0/N:17,14,24,22,23,20,21,15,16,8,9,13,10,11,7,19,12,6,18,1,2,5,4,3/E:(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s6;s10;s5s11;s7s12;s7;s1s8;s2s9;s11;s3s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20929.inp" -scrdir="/scratch/" chk=000269068-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 000269068 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000182 0.000048 0.108388 0.024912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.349337e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2160.7608436128 300 688 300 96 96 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 46 46 46 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 0 0 0 0 0 0 0 0 0 0 0 343.12209999999976 AuxInfo=1/0/N:17,14,24,22,23,20,21,15,16,8,9,13,10,11,7,19,12,6,18,1,2,5,4,3/E:(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s6;s10;s5s11;s7s12;s7;s1s8;s2s9;s11;s3s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.745348 0.000000 10.200491 8.716229 0.000000 4.182397 4.166606 6.688007 0.000000 8.592798 8.259268 2.352326 5.716785 0.000000 5.083920 4.878001 5.341161 1.435944 4.281951 0.000000 6.434703 5.253827 4.254672 2.506606 3.790445 1.431083 0.000000 2.810388 5.076574 7.772817 1.474860 6.548048 2.522454 3.741054 0.000000 4.885305 2.811243 7.306184 1.475278 6.628888 2.535388 3.170137 2.522864 0.000000 4.969486 5.759606 5.358790 2.473495 3.721126 1.423762 2.450646 3.006837 3.668574 0.000000 6.199482 6.788635 4.404738 3.785235 2.442502 2.490272 2.872808 4.372691 4.898649 1.407934 0.000000 7.348170 7.023785 2.997529 4.293468 1.424204 2.858154 2.476425 5.169135 5.231380 2.431865 1.429327 0.000000 7.425178 6.326579 2.908335 3.780959 2.492595 2.450365 1.414413 4.896023 4.506459 2.789642 2.459336 1.416460 0.000000 7.086737 5.095224 4.845155 3.014342 5.006900 2.590016 1.518638 4.276927 3.170502 3.867648 4.386736 3.840626 2.517926 0.000000 1.895053 5.052866 8.748049 2.531313 7.277302 3.487732 4.860220 1.543909 3.160881 3.556594 4.910195 5.954086 5.911377 5.542307 0.000000 5.331213 1.895795 7.563786 2.500168 6.758016 3.152548 3.843990 3.457502 1.542041 3.912316 5.027986 5.452308 4.936082 4.118833 3.487530 0.000000 6.567646 7.908282 5.196662 5.011970 2.887708 3.873921 4.392811 5.316211 6.159854 2.542414 1.520317 2.574539 3.864890 5.905882 5.547806 6.121445 0.000000 9.860522 8.991193 1.271403 6.711283 1.395946 5.289609 4.482025 7.658009 7.494909 4.969416 3.785349 2.545054 3.068667 5.404050 8.498788 7.660987 4.263296 0.000000 10.998263 10.369188 2.427292 8.105513 2.450634 6.671637 5.962096 8.968223 8.936104 6.169703 4.855944 3.834544 4.555058 6.910250 9.725796 9.026519 4.919385 1.509423 0.000000 12.289257 11.100692 2.860421 9.179882 3.698030 7.761873 6.904448 10.149495 9.878143 7.390305 6.126558 5.000710 5.496097 7.671131 10.936735 9.920926 6.262746 2.499620 1.418721 0.000000 10.994112 11.126425 3.698066 8.572722 2.936598 7.150700 6.671553 9.245653 9.554416 6.406015 5.016694 4.326371 5.327997 7.777216 9.899345 9.640228 4.673732 2.583971 1.420948 2.447910 0.000000 13.431618 12.425483 4.258917 10.493914 4.878305 9.065309 8.269835 11.407735 11.230376 8.587843 7.264538 6.250845 6.857085 9.070963 12.142458 11.231113 7.184655 3.809696 2.455612 1.409685 2.825369 0.000000 12.260991 12.452396 4.862339 9.970141 4.332490 8.550831 8.078889 10.614528 10.949939 7.760402 6.359999 5.728574 6.725446 9.162841 11.220633 10.987824 5.855466 3.867320 2.458119 2.824803 1.412298 2.447079 0.000000 13.422450 13.053676 5.091215 10.852851 5.136816 9.417907 8.790528 11.621805 11.721033 8.753343 7.367762 6.559956 7.389375 9.743726 12.274998 11.720616 7.013420 4.348367 2.840624 2.448395 2.449470 1.415348 1.414055 0.000000 2.943496 5.274750 8.459123 2.119828 7.424327 3.337277 4.335039 1.108463 2.757225 4.033042 5.366914 6.037480 5.591938 4.524521 2.162943 3.936960 6.362094 8.454071 9.803492 10.952919 10.127129 12.236969 11.506354 12.493046 0.000000 2.949917 6.069783 7.466986 2.104762 6.108298 2.589041 3.759663 1.103062 3.435478 2.743823 3.953128 4.809594 4.710671 4.480673 2.174368 4.357560 4.778145 7.250595 8.485240 9.731662 8.643429 10.940503 9.987509 11.059706 1.779185 0.000000 4.532289 2.993960 8.332624 2.106038 7.642572 3.429889 4.131375 2.554595 1.105288 4.496292 5.808993 6.229020 5.509418 3.963681 3.053663 2.178153 7.004750 8.528814 9.971553 10.936188 10.552148 12.289135 11.951804 12.757626 2.387814 3.596600 0.000000 5.891705 2.904005 6.906001 2.142811 6.590884 2.829878 2.934209 3.362338 1.102436 4.154072 5.211075 5.243855 4.266688 2.466302 4.217937 2.157277 6.601486 7.275780 8.760944 9.591479 9.518460 10.977052 10.916234 11.583794 3.460965 4.141043 1.772654 0.000000 4.133804 5.887984 6.394866 2.683662 4.589233 2.177298 3.443055 2.739916 3.878369 1.095577 2.150108 3.418315 3.885080 4.758573 2.861995 3.995110 2.711910 5.908152 7.004002 8.268452 7.085277 9.401779 8.383794 9.456112 3.838845 2.473533 4.531420 4.600098 0.000000 8.447099 6.872769 2.166840 4.672881 2.713321 3.442513 2.172947 5.842464 5.234609 3.881566 3.439061 2.159908 1.092132 2.702475 6.928680 5.687275 4.731539 2.750163 4.246876 4.971731 5.238726 6.369144 6.581439 7.066633 6.441135 5.674011 6.225882 4.795949 4.976998 0.000000 6.546229 5.141482 5.796742 2.741108 5.807635 2.779300 2.176631 3.774699 2.908422 4.138481 4.888806 4.568289 3.365219 1.105021 5.156993 4.181400 6.374551 6.298017 7.789517 8.617542 8.562504 10.003942 9.958405 10.613593 3.782072 4.022616 3.440855 2.264094 4.872644 3.660855 0.000000 7.501471 4.352729 5.254085 3.351596 5.557373 3.117134 2.197004 4.736400 3.020282 4.411056 4.971226 4.428900 3.122555 1.108112 5.830698 3.722780 6.477251 5.891175 7.391621 8.037275 8.352706 9.445889 9.718027 10.210075 4.963124 5.147083 3.833391 2.097175 5.247887 3.214988 1.787186 0.000000 8.015952 6.074792 4.335127 4.041779 4.945236 3.452929 2.162379 5.218705 4.267656 4.574593 4.828289 4.003889 2.612197 1.102846 6.547856 5.191078 6.315055 5.078288 6.549025 7.194708 7.503568 8.586831 8.848602 9.333032 5.427660 5.278843 5.019589 3.510955 5.547888 2.370222 1.789114 1.775115 0.000000 2.424692 4.345474 9.313283 2.873576 7.976251 4.023155 5.305707 2.214987 2.957034 4.297677 5.669893 6.625297 6.452650 5.802518 1.100391 3.070781 6.378024 9.149750 10.422044 11.570582 10.686396 12.807398 12.018272 13.015512 2.519178 3.108315 2.622766 4.043069 3.695094 7.422560 5.399911 5.898400 6.867273 0.000000 2.435656 5.272190 8.407856 2.860492 6.744890 3.415382 4.840450 2.219561 3.597971 3.090084 4.325586 5.507832 5.693491 5.772489 1.099980 3.576182 4.761410 8.031265 9.170589 10.400361 9.267821 11.551813 10.547511 11.621566 3.105758 2.554829 3.766396 4.642652 2.198211 6.758360 5.583004 6.055723 6.755811 1.808535 0.000000 5.973885 2.435056 6.723635 2.799136 5.939500 2.915797 3.415892 3.963276 2.203503 3.535367 4.420755 4.723322 4.276139 3.896005 4.082380 1.100090 5.514874 6.798130 8.127872 8.974248 8.782376 10.268144 10.104899 10.783774 4.617427 4.677809 3.106576 2.533024 3.796340 4.995885 4.243261 3.470199 4.888346 3.875904 3.921869 0.000000 4.689005 2.433685 8.266528 2.846035 7.189821 3.596046 4.566832 3.379719 2.220266 4.042979 5.222710 5.899224 5.604952 5.034616 2.924408 1.100229 6.104567 8.219390 9.517161 10.488425 9.998223 11.751563 11.320347 12.134538 3.928463 4.293908 2.536616 3.098473 3.825288 6.460931 5.020761 4.757754 6.120022 2.373165 2.910337 1.809454 0.000000 7.389781 8.120246 5.171066 5.710754 2.892365 4.540964 4.936679 6.154474 6.699855 3.284692 2.196210 2.919718 4.256873 6.438145 6.271910 6.440588 1.108981 4.155967 4.625494 5.875694 4.372452 6.715165 5.453266 6.536234 7.227255 5.733632 7.607726 7.102458 3.476258 5.012408 7.035353 6.879040 6.822050 7.000186 5.402072 5.700617 6.424634 0.000000 7.075588 8.875196 5.202866 5.696123 2.906495 4.533316 4.914138 5.894526 6.946696 3.283086 2.192311 2.923224 4.246790 6.377111 6.249654 7.068675 1.109022 4.171100 4.625116 6.027460 4.143596 6.846155 5.267138 6.527914 6.874942 5.189673 7.759519 7.337907 3.488856 4.995787 6.809604 7.071760 6.645166 7.164556 5.536754 6.495695 7.084645 1.791462 0.000000 5.808835 7.848841 6.253684 4.942625 3.974054 4.054857 4.882148 4.989409 6.111818 2.631381 2.171467 3.482484 4.630784 6.379513 4.962063 6.018561 1.102344 5.357923 6.009443 7.351530 5.686954 8.239359 6.799821 8.001279 6.056005 4.457194 6.843788 6.719969 2.333210 5.591861 6.712273 6.928990 6.922326 5.819709 4.086020 5.548895 5.810414 1.775467 1.775647 0.000000 8.656036 8.784682 3.220470 6.195539 1.021098 4.791321 4.552473 6.881209 7.182246 3.948737 2.549030 2.076757 3.371170 5.875195 7.449738 7.209448 2.404921 2.056047 2.518161 3.862558 2.518679 4.832147 3.847197 4.829177 7.825275 6.376194 8.173854 7.271798 4.631979 3.716796 6.619646 6.425746 5.895554 8.199006 6.801294 6.391496 7.507168 2.227244 2.288262 3.499252 0.000000 12.449010 10.715591 2.515058 9.068534 3.976554 7.691706 6.692020 10.150404 9.631650 7.509198 6.357473 5.101278 5.327850 7.280101 10.997957 9.680210 6.722166 2.650707 2.161860 1.094768 3.429657 2.189648 3.919160 3.449603 10.901390 9.823689 10.694295 9.236831 8.458507 4.640575 8.271541 7.546545 6.736021 11.557048 10.527084 8.727620 10.338993 6.364649 6.610325 7.816146 4.370704 0.000000 10.126549 10.823885 4.047404 8.002517 2.688708 6.616690 6.315009 8.536603 9.092362 5.746598 4.366666 3.921581 5.072488 7.527114 9.146865 9.225599 3.858592 2.840771 2.197472 3.450914 1.097628 3.921738 2.164229 3.433526 9.431052 7.864813 10.043597 9.158253 6.332938 5.184631 8.217826 8.183319 7.353559 9.991600 8.504092 8.437724 9.501399 3.702687 3.180144 4.816159 2.059095 4.344525 0.000000 14.414319 13.059147 4.913572 11.340049 5.828273 9.924373 9.050870 12.317489 11.995819 9.524740 8.232052 7.158821 7.649635 9.746329 13.072577 11.970740 8.213659 4.672832 3.445931 2.173423 3.920760 1.095400 3.440452 2.180366 13.126290 11.891408 13.064206 11.677003 10.367843 7.065549 10.710083 10.051344 9.205581 13.697971 12.496956 10.986385 12.537083 7.711936 7.917170 9.272152 5.851352 2.525452 5.016982 0.000000 12.424239 13.108099 5.822352 10.467221 5.004482 9.077422 8.738521 10.985741 11.527124 8.167791 6.774685 6.335674 7.438459 9.896186 11.518193 11.565773 6.059131 4.755472 3.448690 3.920143 2.175487 3.440883 1.095500 2.179658 11.893709 10.293471 12.496605 11.575751 8.681281 7.401560 10.632112 10.501571 9.633070 12.364663 10.807527 10.717825 11.814937 5.679948 5.359066 6.896700 4.367203 5.014342 2.482676 4.347325 0.000000 14.397921 14.105094 6.161075 11.923984 6.209517 10.490379 9.883212 12.666787 12.801496 9.787703 8.392500 7.633431 8.483599 10.837574 13.289537 12.776363 7.945571 5.443748 3.936177 3.441416 3.441920 2.182469 2.179901 1.095553 13.546747 12.084423 13.837931 12.674522 10.454249 8.158072 11.704982 11.300049 10.415069 14.041063 12.610303 11.830745 13.168416 7.433251 7.423394 8.893205 5.846289 4.358929 4.334128 2.514233 2.511442 0.000000 C19H22Cl2N2O 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 0 0 0 0 0 0 0 0 0 0 0 343.12209999999976 AuxInfo=1/0/N:17,14,24,22,23,20,21,15,16,8,9,13,10,11,7,19,12,6,18,1,2,5,4,3/E:(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s6;s10;s5s11;s7s12;s7;s1s8;s2s9;s11;s3s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3360878 0.0727317 0.0641154 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= 19306 NPrTT= 95834 LenC2= 15188 LenP2D= 46017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.82D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 272 273 273 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1840.29566333343 -1840.41805282555 -0.122389492125 -1840.46786593168 -0.049813106123 -1839.88700672539 0.580859206291 -1840.64124774451 -0.754241019126 -1840.68575655174 -0.044508807225 -1840.69072128216 -0.004964730424 -1840.69099782318 -0.000276541019 -1840.69110534373 -0.000107520554 -1840.69111002825 -0.000004684520 -1840.69126729904 -0.000157270789 -1840.69127425614 -0.000006957100 -1840.69126927949 0.000004976655 -1840.69127497986 -0.000005700377 -1840.69127520563 -0.000000225768 -1840.69127520826 -0.000000002623 -1840.69127520824 0.000000000015 -1840.69127520836 -0.000000000117 -1840.69127521 18 1.833378809552e+03 -8.648346644609e+03 2.813515716235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 9.32D+02 2.02D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.57D+02 2.61D+00. 138 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 6.24D-01 8.46D-02. 138 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 2.24D-04 9.83D-04. 92 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 4.92D-08 2.34D-05. 8 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 6.14D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.21D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 654 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.905 -1.341 252.369 -16.638 -21.815 148.626 656.892 -17.082 502.292 -34.603 -70.821 254.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6282.100S 2018-02-28T20:50:54.000+01:00 -100.69301 -100.68885 -18.74049 -14.04787 -14.02666 -10.01105 -9.96452 -9.95910 -9.95314 -9.95147 -9.94846 -9.94682 -9.93222 -9.92830 -9.92586 -9.92357 -9.92285 -9.91995 -9.91807 -9.91728 -9.91390 -9.90978 -9.89860 -9.89334 -9.17160 -9.16745 -6.99728 -6.99307 -6.98382 -6.98357 -6.97971 -6.97945 -0.95377 -0.87383 -0.86837 -0.79312 -0.78170 -0.77660 -0.76609 -0.72408 -0.70678 -0.69063 -0.69009 -0.68328 -0.66370 -0.64331 -0.60939 -0.59846 -0.57867 -0.56993 -0.55819 -0.55679 -0.52969 -0.52253 -0.49661 -0.47533 -0.46878 -0.45402 -0.44109 -0.43282 -0.42651 -0.42034 -0.41722 -0.40443 -0.39907 -0.39745 -0.38841 -0.38464 -0.38373 -0.37722 -0.37539 -0.37189 -0.36485 -0.36143 -0.36064 -0.35335 -0.34933 -0.34057 -0.33806 -0.33075 -0.32507 -0.31866 -0.31401 -0.31193 -0.30922 -0.27832 -0.26265 -0.25860 -0.25751 -0.25427 -0.24322 -0.23964 -0.22149 -0.21858 -0.20869 -0.17295 -0.08325 -0.05344 -0.04343 -0.03909 -0.03195 -0.02450 0.00893 0.03730 0.05411 0.06949 0.07881 0.08593 0.08929 0.09078 0.09553 0.10365 0.10440 0.10910 0.11703 0.11828 0.12794 0.13110 0.13311 0.13541 0.13718 0.14328 0.14922 0.14976 0.15390 0.15824 0.16353 0.16708 0.17428 0.18046 0.18624 0.19320 0.19577 0.20178 0.20377 0.20561 0.22365 0.23246 0.23375 0.23612 0.24261 0.24546 0.25355 0.25534 0.26174 0.26539 0.26921 0.27174 0.27882 0.28506 0.28812 0.29791 0.30566 0.30973 0.31627 0.32074 0.32472 0.32964 0.33695 0.33957 0.34861 0.35316 0.35753 0.36268 0.36470 0.37134 0.37270 0.37938 0.38244 0.38797 0.38829 0.38984 0.39622 0.39875 0.40419 0.40448 0.41146 0.41891 0.42502 0.42634 0.43933 0.44240 0.44513 0.45324 0.46439 0.47601 0.48208 0.48850 0.50174 0.51524 0.51920 0.52519 0.54529 0.55323 0.56453 0.57311 0.57889 0.58662 0.61170 0.61543 0.62171 0.62851 0.63338 0.63964 0.65548 0.66620 0.67889 0.69240 0.70331 0.70598 0.70923 0.71970 0.72776 0.73762 0.76874 0.78209 0.79431 0.80415 0.82412 0.84674 0.86295 0.87072 0.87990 0.88510 0.89524 0.90886 0.92060 0.92617 0.93391 0.95042 0.95723 0.96482 0.96742 0.97832 0.98851 1.00570 1.02418 1.04062 1.05547 1.05951 1.06935 1.07355 1.08578 1.09709 1.10408 1.11693 1.12036 1.13012 1.14544 1.15224 1.16430 1.17002 1.19887 1.20879 1.23277 1.24332 1.25382 1.27280 1.30105 1.34556 1.36139 1.38883 1.42169 1.43342 1.44602 1.47703 1.57488 1.73233 5.90021 5.90181 5.90471 5.90676 5.92026 5.92518 8.65650 8.68983 22.27768 22.33056 22.48121 22.48854 22.49219 22.54061 22.55809 22.58116 22.58408 22.61902 22.62092 22.63541 22.64373 22.65475 22.66480 22.68624 22.75151 22.76258 22.81873 31.50462 31.56442 41.56310 217.52947 217.56847 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 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.063745 -0.066197 -0.267130 -0.216719 -0.481922 0.291879 0.369369 -0.396047 -0.363285 -0.552639 0.280929 0.333711 -0.547387 -0.849361 -0.586553 -0.584857 -0.857606 0.132986 0.243669 -0.343854 -0.358878 -0.223396 -0.237497 -0.228053 0.251600 0.256303 0.234385 0.267717 0.226048 0.313411 0.235333 0.230857 0.245038 0.267846 0.268176 0.283420 0.263499 0.230425 0.229388 0.247219 0.334555 0.274770 0.214219 0.233841 0.230457 0.234078 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 23 24 Cl Cl O N N C C C C C C C C C C C C C C C C C C C -0.063745 -0.066197 -0.267130 -0.216719 -0.147367 0.291879 0.369369 0.111856 0.138816 -0.326592 0.280929 0.333711 -0.233976 -0.138134 -0.050531 -0.037938 -0.150574 0.132986 0.243669 -0.069084 -0.144659 0.010445 -0.007041 0.006025 0.00000 1.09398494e+00 1.22529050e+00 -5.84725705e-01 4.24905182e+02 -1.34076107e+00 2.52368788e+02 -1.66377358e+01 -2.18151686e+01 1.48625959e+02 -0.0011 0.0013 0.0014 2.5774 3.6601 5.7456 16.6792 19.4616 27.9995 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6007 19.3543 27.9890 35.6690 40.8764 50.3462 60.9780 78.3195 92.1075 105.9117 118.9733 143.6895 158.8345 179.8937 194.1276 198.1336 204.4261 226.8964 232.2620 240.3053 259.0442 269.4884 310.8234 318.8508 355.1295 367.1800 389.9757 402.0930 417.1271 446.2629 450.4637 473.0546 488.1088 537.0635 570.2554 613.3115 624.0739 643.3188 653.7935 673.3783 674.7710 686.7600 699.9090 703.2257 725.8904 740.8707 772.3062 778.2557 789.0722 809.6030 853.1549 863.5885 875.2920 931.0296 931.7175 938.9516 982.2180 988.9703 992.8662 997.1959 1004.9389 1014.1520 1019.7417 1025.3707 1033.1123 1037.4803 1040.2838 1047.2463 1074.1545 1086.9276 1116.1652 1121.0153 1171.6160 1173.9633 1184.5047 1192.0249 1215.2007 1242.9393 1249.3893 1255.5247 1256.8384 1280.0505 1292.0241 1303.9543 1318.1994 1348.1503 1355.2169 1362.9344 1381.9687 1385.7539 1391.8735 1399.2342 1411.7268 1432.0836 1451.6126 1452.7682 1453.9487 1466.3946 1468.2210 1478.8182 1480.7621 1481.4156 1491.3715 1496.8833 1518.8733 1572.6925 1581.7832 1607.1746 1609.8321 1625.9213 2954.3621 2967.9706 2983.1471 3017.6921 3022.3653 3048.7046 3052.5315 3056.9187 3074.9199 3078.7018 3085.6119 3088.7056 3112.2535 3132.6645 3134.7891 3139.7010 3143.7023 3145.2158 3158.9794 3170.5276 3176.1867 3544.8563 5.3327 7.7749 4.6236 6.3029 12.4433 7.8290 4.7595 5.0864 2.4480 3.6692 2.4181 5.4171 2.9227 3.4041 1.4950 3.6322 3.6863 3.9977 3.3633 3.6710 1.2028 3.1047 6.2436 3.0106 4.4933 4.1758 4.0291 2.8175 4.7559 3.5371 4.4361 3.9081 4.2994 4.1209 4.0489 5.0822 1.6607 5.2999 2.6347 5.5147 6.0444 5.0130 4.1040 1.5716 4.2079 3.1947 1.2259 1.2109 2.3532 3.9439 1.2684 1.4387 5.3871 1.3615 1.5987 2.2986 1.4331 4.9625 1.5845 1.5620 1.3449 1.5616 2.2868 2.6628 3.3182 2.4144 1.5333 1.5241 2.3103 1.6618 1.5100 2.5987 2.6023 1.0592 1.8300 1.1326 2.1020 1.4129 2.3398 1.5396 1.2448 1.3435 1.5031 1.4952 1.3527 1.3179 1.3091 2.5833 4.0378 4.6012 1.3034 1.3167 3.6885 2.2196 1.4703 1.1107 1.1572 1.0911 1.1464 1.4467 1.2048 1.1566 1.1147 1.4937 2.7463 7.3351 4.2661 5.4628 6.0122 5.9583 1.0399 1.0401 1.0664 1.0606 1.0979 1.0934 1.0571 1.0567 1.0970 1.1010 1.0949 1.0987 1.0878 1.0867 1.0936 1.1083 1.1118 1.0919 1.0956 1.1006 1.0923 1.0753 0.0009 0.0017 0.0021 0.0047 0.0122 0.0117 0.0104 0.0184 0.0122 0.0243 0.0202 0.0659 0.0434 0.0649 0.0332 0.0840 0.0908 0.1213 0.1069 0.1249 0.0476 0.1328 0.3554 0.1803 0.3339 0.3317 0.3610 0.2684 0.4875 0.4150 0.5304 0.5153 0.6035 0.7003 0.7758 1.1263 0.3811 1.2923 0.6635 1.4733 1.6215 1.3930 1.1845 0.4579 1.3064 1.0331 0.4308 0.4321 0.8632 1.5231 0.5439 0.6322 2.4317 0.6953 0.8177 1.1940 0.8146 2.8597 0.9203 0.9151 0.8002 0.9463 1.4011 1.6495 2.0867 1.5311 0.9776 0.9848 1.5705 1.1567 1.1084 1.9241 2.1047 0.8600 1.5128 0.9482 1.8289 1.2861 2.1519 1.4300 1.1586 1.2970 1.4784 1.4978 1.3849 1.4113 1.4166 2.8273 4.5435 5.2058 1.4877 1.5189 4.3311 2.6820 1.8254 1.3811 1.4413 1.3824 1.4560 1.8640 1.5564 1.4955 1.4607 1.9719 3.7329 10.6892 6.2890 8.3136 9.1801 9.2805 5.3479 5.3983 5.5916 5.6906 5.9088 5.9876 5.8037 5.8181 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