Gaussian 09 GINC-KIMIK2069 CBGUSER 000211286 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 351.09949999999975 0 1 AuxInfo=1/0/N:18,15,23,21,9,8,10,11,13,14,22,12,17,24,16,20,19,2,1,7,6,4,3,5/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,14.3,16.3,17.3/rA:50ClClOOONNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s3s10;s3s11;s7;s4s12;s5s16;s15;s5;s1s19;s19;s20;s21;s2s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22032.inp" -scrdir="/scratch/" chk=000211286.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211286 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 35 35 16 16 16 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 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 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 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 R48 R49 R50 R51 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 22 23 23 20 24 13 14 16 47 17 19 8 10 11 9 12 15 9 25 26 27 28 13 29 30 14 31 32 16 33 34 35 36 37 38 18 39 40 17 41 42 43 44 45 46 20 21 22 23 48 24 49 24 50 1.7131 1.7206 1.4424 1.4427 1.4291 0.9839 1.4648 1.3679 1.499 1.501 1.5011 1.4985 1.4951 1.5023 1.5443 1.1115 1.114 1.1139 1.11 1.5372 1.1105 1.1114 1.5364 1.1124 1.1101 1.5447 1.1104 1.1151 1.1043 1.1037 1.1036 1.1042 1.5289 1.113 1.1117 1.5389 1.1168 1.1048 1.102 1.0949 1.097 1.0978 1.4166 1.4009 1.3902 1.3985 1.087 1.4014 1.093 1.3963 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 13 16 17 8 8 10 9 9 12 6 6 6 9 9 25 7 7 7 8 8 27 6 6 6 13 13 29 6 6 6 14 14 31 7 7 7 16 16 33 3 3 3 10 10 35 3 3 3 11 11 37 7 7 7 18 18 39 4 4 4 12 12 17 5 5 5 16 16 42 15 15 15 44 44 45 5 5 20 1 1 19 19 19 23 20 20 24 21 21 24 2 2 22 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 47 19 10 11 11 12 15 15 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 16 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 18 39 40 39 40 40 12 17 41 17 41 41 16 42 43 42 43 43 44 45 46 45 46 46 20 21 21 19 22 22 23 48 48 24 49 49 24 50 50 22 23 23 112.2896 110.6484 118.1777 110.7326 111.0047 109.4737 111.6368 111.6638 111.1105 107.9682 109.7714 113.5158 108.717 110.6685 106.1139 108.6592 109.1005 113.2194 108.8097 110.7845 106.1593 108.5413 108.3946 112.9294 109.6824 109.7688 107.4822 108.5979 112.8473 108.4338 109.7681 109.934 107.2276 107.413 114.233 110.9993 109.0806 109.112 105.9231 110.7095 108.8997 102.3872 111.6978 112.2461 110.4848 110.57 102.3731 108.8952 112.2965 111.798 110.4778 109.8329 108.4222 112.6707 109.152 110.1387 106.5073 109.3988 110.1053 102.7603 112.6055 111.8159 109.7108 103.6039 108.7717 108.6896 111.4219 111.8714 112.0631 111.0212 111.9351 111.1069 107.8182 107.9802 106.7751 113.181 126.3562 120.4624 119.0972 120.4238 120.4789 119.1341 121.1526 119.712 118.224 120.8335 120.9422 119.6597 120.0351 120.3052 118.7589 119.2019 122.0392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 14 13 13 13 47 47 47 19 19 19 17 17 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 15 15 15 9 9 9 15 15 15 9 9 9 12 12 12 6 6 6 25 25 25 26 26 26 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 7 7 7 39 39 39 40 40 40 4 4 4 12 12 12 41 41 41 5 5 21 21 5 5 20 20 1 1 19 19 19 19 48 48 20 20 49 49 21 21 50 50 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 14 14 14 16 16 16 17 17 17 19 19 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 35 36 11 37 38 12 17 41 16 42 43 20 21 9 25 26 9 25 26 13 29 30 13 29 30 14 31 32 14 31 32 8 27 28 8 27 28 16 33 34 16 33 34 18 39 40 18 39 40 7 27 28 7 27 28 7 27 28 3 35 36 3 35 36 3 35 36 3 37 38 3 37 38 3 37 38 4 17 41 4 17 41 4 17 41 44 45 46 44 45 46 44 45 46 5 42 43 5 42 43 5 42 43 1 22 1 22 23 48 23 48 24 49 24 49 24 50 24 50 2 23 2 23 2 22 2 22 58.1717 -65.004 178.0011 -58.226 -178.0408 64.981 66.9025 -57.3516 -174.1692 179.1128 60.4839 -61.7779 -172.2565 7.9861 154.3431 35.9802 -82.5787 -83.8427 157.7944 39.2355 -177.9056 -58.8335 60.1411 59.3859 178.458 -62.5674 177.9015 -60.1601 58.4731 -59.552 62.3863 -178.9804 -75.6342 165.8711 47.899 159.3024 40.8077 -77.1644 141.1026 -97.7747 21.8974 -93.5271 27.5956 147.2677 -74.5007 166.3075 48.6817 160.1441 40.9523 -76.6735 -178.6381 -59.9601 56.3839 -59.6028 59.0752 175.4192 56.5659 175.244 -68.4121 -57.9895 63.5525 -171.7189 -176.2487 -54.7067 70.0219 65.8731 -172.5848 -47.8563 58.1916 171.8479 -63.3162 -65.6058 48.0506 172.8865 176.6767 -69.6669 55.169 166.9408 -70.2814 53.7878 42.6319 165.4096 -70.5211 -72.6512 50.1266 174.1959 -172.5814 66.8776 -52.3949 -53.8381 -174.379 66.3485 62.7602 -57.7808 -177.0533 69.5941 -173.6237 -47.3039 -52.7867 63.9955 -169.6848 -178.011 -61.2288 65.091 0.8201 -179.2663 -179.4065 0.507 179.325 -0.255 -0.4163 -179.9963 179.5746 -0.2194 -0.3378 179.8682 0.1716 -179.7631 179.7577 -0.177 -179.8495 0.0941 -0.0558 179.8879 179.9323 -0.0111 -0.1332 179.9235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 300 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 50 50 50 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= 20910 NPrTT= 102958 LenC2= 17946 LenP2D= 54092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.22D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00311 0.00335 0.00369 0.00382 0.00458 0.00481 0.00577 0.00650 0.00767 0.00972 0.01183 0.01352 0.01843 0.01906 0.02009 0.02027 0.02046 0.02096 0.02105 0.02111 0.02123 0.02129 0.02156 0.02347 0.03079 0.03907 0.04118 0.04269 0.04308 0.04381 0.04662 0.04906 0.05019 0.05175 0.05379 0.05390 0.05434 0.05447 0.05519 0.05616 0.05659 0.05738 0.05841 0.06208 0.06260 0.06811 0.07625 0.08434 0.08736 0.08866 0.09016 0.09093 0.09186 0.09275 0.09418 0.10806 0.10878 0.11614 0.11737 0.12457 0.12783 0.12840 0.12877 0.13252 0.13314 0.14990 0.15734 0.15897 0.15968 0.16003 0.16014 0.16017 0.16044 0.16285 0.16683 0.18072 0.18674 0.19503 0.19633 0.20861 0.21520 0.21741 0.22286 0.22380 0.23451 0.23645 0.24480 0.24920 0.24971 0.25105 0.25799 0.26855 0.27376 0.27586 0.28340 0.28725 0.28827 0.29755 0.30714 0.31381 0.31616 0.31947 0.32126 0.32246 0.32287 0.32328 0.32372 0.32400 0.32426 0.32446 0.32509 0.32533 0.32584 0.32610 0.32863 0.32930 0.33174 0.33204 0.33213 0.33264 0.33302 0.33391 0.33499 0.33920 0.33955 0.34188 0.34352 0.34455 0.34599 0.35174 0.36244 0.38167 0.38364 0.38985 0.40916 0.41655 0.42002 0.44926 0.45681 0.46006 0.48102 0.50542 0.50857 RFO step: Lambda=-1.43741342D-08. 1 2 0.00058059 0.00000017 0.00000006 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 R48 R49 R50 R51 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.43181 3.44099 2.78259 2.78332 2.77792 1.87670 2.80164 2.62686 2.80423 2.81067 2.81267 2.81210 2.80514 2.81465 2.91935 2.09026 2.11171 2.08500 2.10996 2.90469 2.09108 2.11585 2.90524 2.11583 2.08958 2.92973 2.10489 2.08818 2.10093 2.08380 2.08373 2.10066 2.91041 2.09106 2.11367 2.89525 2.08802 2.09104 2.09131 2.08991 2.08800 2.08692 2.68475 2.67889 2.65404 2.66913 2.06543 2.66488 2.06485 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2.81268 2.81215 2.80515 2.81469 2.91939 2.09026 2.11170 2.08497 2.10995 2.90468 2.09109 2.11585 2.90525 2.11581 2.08959 2.92972 2.10489 2.08818 2.10092 2.08380 2.08373 2.10065 2.91042 2.09105 2.11367 2.89525 2.08800 2.09104 2.09131 2.08991 2.08800 2.08693 2.68478 2.67890 2.65405 2.66914 2.06542 2.66490 2.06484 2.65649 2.06598 1.91179 1.87424 2.07443 1.96270 1.96861 1.91285 1.97444 1.98209 1.96904 1.95917 1.89386 1.94666 1.87820 1.91891 1.86301 1.94449 1.90373 1.94400 1.88419 1.92649 1.85777 1.91802 1.90159 1.94840 1.90810 1.90178 1.88536 1.92046 1.93753 1.91150 1.90695 1.90486 1.88189 1.96226 1.96317 1.90489 1.87559 1.88459 1.86951 1.94150 1.91373 1.84124 1.91013 1.94127 1.91495 1.94179 1.84074 1.91392 1.94018 1.91091 1.91525 1.97197 1.87969 1.94097 1.89685 1.91619 1.85346 1.92925 1.93436 1.82350 1.96463 1.91989 1.88648 1.83603 1.91995 1.90883 1.91843 1.93094 1.94653 1.92761 1.95115 1.92567 1.87796 1.89636 1.88331 2.04077 2.17659 2.06583 2.07862 2.07832 2.12622 2.10612 2.09692 2.08015 2.06434 2.10275 2.11608 2.08084 2.09948 2.10287 2.07345 2.08671 2.12301 1.00830 -1.10698 3.11526 -1.00427 -3.10977 1.11229 1.25641 -0.93431 -2.96217 3.10337 1.03808 -1.10544 -3.04959 0.09047 2.69615 0.62270 -1.42463 -1.41295 2.79679 0.74946 -3.06566 -0.97541 1.10534 1.01305 3.10329 -1.09914 3.07169 -1.09831 0.97780 -1.01038 1.10280 -3.10427 -1.41106 2.79384 0.74838 2.59854 0.52026 -1.52520 2.50612 -1.65687 0.41547 -1.49693 0.62327 2.69561 -1.31098 2.87714 0.85311 2.69593 0.60087 -1.42316 3.05225 -1.14104 0.88291 -1.14830 0.94159 2.96555 0.87447 2.96436 -1.29487 -1.02330 1.09407 -3.07035 -3.10958 -0.99220 1.12656 1.11668 -3.04913 -0.93037 1.01608 3.06200 -1.10224 -1.11533 0.93058 3.04953 3.11399 -1.12328 0.99567 3.03236 -1.07729 1.02757 0.86292 3.03646 -1.14187 -1.14843 1.02511 3.12997 -3.12679 1.06597 -1.02990 -1.04159 -3.13201 1.05530 0.97877 -1.11166 3.07566 1.04581 3.11212 -1.01370 -1.12491 0.94139 3.09876 3.03433 -1.18255 0.97481 0.01231 -3.13719 -3.12786 0.00583 3.13765 -0.00267 -0.00549 3.13737 3.13167 -0.00632 -0.00202 -3.14001 0.00145 -3.13906 -3.14141 0.00127 -3.14103 -0.00226 -0.00307 3.13570 3.14129 0.00254 -0.00139 -3.14014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.002813 0.000581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.579308e-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 R48 R49 R50 R51 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 22 23 23 20 24 13 14 16 47 17 19 8 10 11 9 12 15 9 25 26 27 28 13 29 30 14 31 32 16 33 34 35 36 37 38 18 39 40 17 41 42 43 44 45 46 20 21 22 23 48 24 49 24 50 1.816 1.8209 1.4725 1.4729 1.47 0.9931 1.4826 1.3901 1.4839 1.4873 1.4884 1.4881 1.4844 1.4894 1.5449 1.1061 1.1175 1.1033 1.1165 1.5371 1.1066 1.1197 1.5374 1.1196 1.1058 1.5503 1.1139 1.105 1.1118 1.1027 1.1027 1.1116 1.5401 1.1065 1.1185 1.5321 1.1049 1.1065 1.1067 1.1059 1.1049 1.1044 1.4207 1.4176 1.4045 1.4124 1.093 1.4102 1.0927 1.4058 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 13 16 17 8 8 10 9 9 12 6 6 6 9 9 25 7 7 7 8 8 27 6 6 6 13 13 29 6 6 6 14 14 31 7 7 7 16 16 33 3 3 3 10 10 35 3 3 3 11 11 37 7 7 7 18 18 39 4 4 4 12 12 17 5 5 5 16 16 42 15 15 15 44 44 45 5 5 20 1 1 19 19 19 23 20 20 24 21 21 24 2 2 22 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 47 19 10 11 11 12 15 15 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 16 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 18 39 40 39 40 40 12 17 41 17 41 41 16 42 43 42 43 43 44 45 46 45 46 46 20 21 21 19 22 22 23 48 48 24 49 49 24 50 50 22 23 23 109.5345 107.383 118.8534 112.4565 112.7955 109.5977 113.1335 113.5642 112.8244 112.2512 108.51 111.535 107.611 109.9493 106.7421 111.4148 109.0774 111.3808 107.9534 110.378 106.4432 109.8933 108.9547 111.6357 109.3242 108.9634 108.0247 110.0347 111.0122 109.5224 109.26 109.1383 107.8248 112.4293 112.4804 109.1423 107.4654 107.9793 107.1137 111.24 109.6483 105.4959 109.4412 111.2276 109.7183 111.2566 105.4667 109.6581 111.1656 109.4865 109.7356 112.984 107.7031 111.2082 108.6845 109.7856 106.195 110.5397 110.8284 104.4746 112.5648 110.0021 108.0908 105.1969 110.0036 109.3692 109.9178 110.6374 111.5255 110.4428 111.792 110.3325 107.5995 108.6542 107.9068 116.9276 124.7088 118.3636 119.0966 119.0793 121.8225 120.6722 120.1445 119.1833 118.2791 120.478 121.2426 119.2223 120.2904 120.4873 118.7991 119.5613 121.6394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 14 14 14 13 13 13 47 47 47 19 19 19 17 17 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 15 15 15 9 9 9 15 15 15 9 9 9 12 12 12 6 6 6 25 25 25 26 26 26 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 7 7 7 39 39 39 40 40 40 4 4 4 12 12 12 41 41 41 5 5 21 21 5 5 20 20 1 1 19 19 19 19 48 48 20 20 49 49 21 21 50 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 14 14 14 16 16 16 17 17 17 19 19 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 35 36 11 37 38 12 17 41 16 42 43 20 21 9 25 26 9 25 26 13 29 30 13 29 30 14 31 32 14 31 32 8 27 28 8 27 28 16 33 34 16 33 34 18 39 40 18 39 40 7 27 28 7 27 28 7 27 28 3 35 36 3 35 36 3 35 36 3 37 38 3 37 38 3 37 38 4 17 41 4 17 41 4 17 41 44 45 46 44 45 46 44 45 46 5 42 43 5 42 43 5 42 43 1 22 1 22 23 48 23 48 24 49 24 49 24 50 24 50 2 23 2 23 2 22 2 57.7744 -63.4201 178.4965 -57.5416 -178.18 63.7274 71.9788 -53.5398 -169.7288 177.8102 59.4789 -63.3326 -174.7196 5.1919 154.4593 35.6626 -81.64 -80.9721 160.2311 42.9286 -175.6446 -55.8846 63.3371 58.0441 177.8041 -62.9742 175.9914 -62.9323 56.0214 -57.8903 63.186 -177.8603 -80.8318 160.0915 42.8945 148.8873 29.8106 -87.3864 143.574 -94.9458 23.7884 -85.7735 35.7067 154.4409 -75.0771 164.8789 48.9087 154.4878 34.4437 -81.5264 174.8902 -65.3653 50.597 -65.7855 53.959 169.9213 50.1105 169.855 -74.1827 -58.6353 62.6803 -175.9243 -178.17 -56.8543 64.541 63.9766 -174.7078 -53.3124 58.2173 175.441 -63.1519 -63.9034 53.3203 174.7274 178.4199 -64.3565 57.0506 173.7241 -61.743 58.8617 49.4242 173.9571 -65.4382 -65.8172 58.7156 179.3204 -179.1538 61.0745 -59.0107 -59.6738 -179.4455 60.4693 56.083 -63.6888 176.226 59.93 178.319 -58.0745 -64.444 53.945 177.5515 173.8595 -67.7516 55.8549 0.7064 -179.7469 -179.211 0.3357 179.7741 -0.1508 -0.3156 179.7596 179.4297 -0.3629 -0.1171 -179.9097 0.0827 -179.8546 -179.9917 0.071 -179.9671 -0.1289 -0.1761 179.662 179.9828 0.1459 -0.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 351.09949999999975 AuxInfo=1/0/N:18,15,23,21,9,8,10,11,13,14,22,12,17,24,16,20,19,2,1,7,6,4,3,5/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,14.3,16.3,17.3/rA:50ClClOOONNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s3s10;s3s11;s7;s4s12;s5s16;s15;s5;s1s19;s19;s20;s21;s2s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.383400 0.000000 5.342697 7.055411 0.000000 4.801618 8.520574 8.863885 0.000000 2.798393 5.852362 6.633787 2.852153 0.000000 4.373620 7.066483 2.860668 6.468259 4.545990 0.000000 5.118826 8.682085 6.591865 3.699207 3.514016 3.778510 0.000000 3.950439 6.941106 4.264711 5.089384 3.319757 1.498988 2.472038 0.000000 4.842525 8.416468 5.234458 4.846925 3.981781 2.461692 1.498498 1.544265 0.000000 4.741993 6.135484 2.451831 7.324283 4.982739 1.501028 4.893285 2.468421 3.758989 0.000000 3.824666 7.249213 2.449418 6.657679 4.846520 1.501059 4.462621 2.472488 3.161839 2.451231 0.000000 4.328400 8.440137 7.007319 2.427969 2.782309 4.410927 1.495120 3.087764 2.476504 5.521149 4.703239 0.000000 5.716790 6.831004 1.442351 8.727936 6.415068 2.466475 6.181610 3.811287 4.878829 1.537199 2.868359 6.830996 0.000000 5.001883 7.827369 1.442743 8.189251 6.312772 2.466720 5.853363 3.813661 4.444570 2.870871 1.536395 6.203343 2.395921 0.000000 6.530844 10.147995 7.705671 4.356746 4.881179 4.914036 1.502301 3.794709 2.482841 6.091311 5.598164 2.471892 7.264309 6.864020 0.000000 4.687285 8.137464 7.995191 1.429141 2.360974 5.408175 2.450261 3.950035 3.688894 6.249072 5.850830 1.544706 7.691917 7.378996 3.260836 0.000000 4.240552 6.771581 7.525516 2.433654 1.464782 5.091745 3.059603 3.657817 3.981309 5.582151 5.690790 2.565505 7.094917 7.178743 4.189344 1.538903 0.000000 7.548051 10.546853 7.973037 5.574759 5.763040 5.201472 2.480495 4.232036 3.092553 6.182261 6.181671 3.786586 7.292797 7.290527 1.528865 4.331578 4.924314 0.000000 2.702102 4.492151 6.326448 4.122834 1.367884 4.658863 4.565059 3.699873 4.762937 4.681548 4.984820 4.063817 6.062419 6.295329 5.997286 3.662208 2.430837 6.694259 0.000000 1.713056 3.975449 5.630459 4.963044 2.324493 4.545023 5.290936 3.971501 5.161213 4.484654 4.497972 4.718534 5.641577 5.653621 6.775595 4.658437 3.680302 7.559498 1.416567 0.000000 4.009271 3.994440 6.996839 4.937771 2.470962 5.398975 5.321449 4.469332 5.599307 5.121137 5.973933 5.046476 6.507366 7.183836 6.673872 4.388142 2.899501 7.127792 1.400920 2.445692 0.000000 2.697990 2.691644 5.690023 6.286189 3.620205 5.203434 6.524775 4.913017 6.263407 4.761563 5.143660 6.072827 5.707730 6.025228 8.022316 5.978104 4.859217 8.685545 2.436610 1.390199 2.831970 0.000000 4.512692 2.693468 7.038360 6.266465 3.710044 5.958752 6.548627 5.318936 6.627247 5.357228 6.469819 6.330636 6.557349 7.475339 7.937104 5.769197 4.294145 8.312488 2.413705 2.799951 1.398479 2.447458 0.000000 3.985444 1.720637 6.421719 6.821643 4.132523 5.859599 7.051049 5.494501 6.900256 5.180468 6.094277 6.745384 6.170513 6.940601 8.517320 6.420837 5.078825 9.001895 2.771523 2.395711 2.416228 1.401436 1.396343 0.000000 4.556741 6.693425 4.774295 5.289741 3.397788 2.147003 2.697689 1.111509 2.172973 2.545360 3.405076 3.516334 4.012422 4.593131 3.945239 4.018537 3.442615 4.067582 3.610695 4.157533 4.039786 4.982711 4.878936 5.278811 0.000000 2.907370 6.325016 4.555071 4.406026 2.381573 2.195581 2.704211 1.114014 2.200045 2.961191 2.635845 2.747562 4.323138 4.112512 4.177218 3.460018 3.066300 4.882776 2.786953 2.981776 3.784732 4.067834 4.683184 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4.708440 2.842858 2.824670 4.661807 4.666387 1.801341 0.000000 3.401103 7.057608 2.771635 6.244648 4.505810 2.159639 4.754351 2.781714 3.737434 2.727741 1.119649 4.720770 3.298411 2.180083 6.102908 5.691705 5.474868 6.847420 4.593999 4.104941 5.623690 4.796085 6.154444 5.782082 3.654156 2.488908 4.444856 3.491999 3.741655 2.552578 0.000000 4.649954 8.696504 3.430181 6.166366 5.126676 2.130263 4.092895 2.698669 2.882518 3.394480 1.105759 4.209743 3.857501 2.168167 5.180567 5.540170 5.751486 6.018268 5.624907 5.462851 6.669409 6.373379 7.441974 7.297707 3.757262 2.858656 3.455198 2.214659 4.230428 3.751772 1.798410 0.000000 5.470380 9.759745 7.708685 2.623569 3.873851 5.187027 2.169932 4.065240 3.065872 6.464459 5.251321 1.113857 7.648721 6.668255 2.615314 2.163521 3.497708 4.127654 5.205685 5.921073 6.144418 7.294877 7.481713 7.961650 4.664604 3.817352 3.865029 2.908748 6.734165 6.596567 5.336613 4.549665 0.000000 3.828075 8.137829 6.297021 2.758417 2.556763 3.920958 2.121394 2.829592 2.501954 5.056324 3.909141 1.105016 6.284858 5.416097 3.382088 2.163852 2.776540 4.634539 3.738832 4.270636 4.832887 5.618516 6.061763 6.371969 3.552811 2.245465 3.578417 2.455727 5.453546 5.009145 3.768756 3.449171 1.784973 0.000000 7.102611 8.578102 2.122530 9.279511 7.407397 2.744623 6.341761 4.099056 4.954217 2.176295 3.277349 7.170678 1.111764 2.681873 7.227839 8.248517 7.877078 7.194342 7.278108 7.099772 7.694473 7.359118 7.936350 7.769706 4.242029 4.815047 4.734294 5.088194 2.481991 3.096526 3.987675 4.076547 7.829853 6.656491 0.000000 6.673942 7.215033 2.061982 9.578541 7.308147 3.441811 7.118014 4.649196 5.885353 2.192263 3.848167 7.780917 1.102701 3.333268 8.208084 8.627648 7.977381 8.200567 6.849314 6.458862 7.137517 6.386213 7.072390 6.701445 4.656573 5.055110 5.890416 6.124665 2.554562 2.483583 4.085013 4.890113 8.581746 7.144549 1.810863 0.000000 5.533413 8.934343 2.061898 8.398926 6.962971 3.443755 6.560096 4.654358 5.262136 3.847018 2.191710 6.676264 3.332811 1.102661 7.664943 7.885641 7.863640 8.338630 7.069074 6.454945 8.056328 6.936460 8.457306 7.937681 5.503353 4.770343 5.629277 4.713291 4.889316 4.081984 2.487649 2.549488 7.043370 5.798556 3.670209 4.112235 0.000000 6.490507 9.507900 2.122882 8.570026 7.210997 2.752673 5.974985 4.109492 4.518669 3.284890 2.177028 6.471697 2.684656 1.111620 6.865389 7.795033 7.814860 7.295400 7.410074 7.103416 8.229349 7.658528 8.720530 8.447642 4.821034 4.643555 4.544912 4.089524 4.083081 3.993863 3.099758 2.480898 6.849061 5.821429 2.479024 3.671069 1.810905 0.000000 7.264211 10.484555 8.730655 3.948851 4.946043 5.873239 2.108371 4.591061 3.407099 6.993120 6.495540 2.524424 8.267742 7.858662 1.106540 2.879502 3.884184 2.165253 6.114465 7.182203 6.567817 8.434409 7.916328 8.736364 4.681255 4.751816 3.618137 3.837809 6.870221 7.310878 6.801647 5.969554 2.477548 3.597814 8.251299 9.139529 8.498079 7.833749 0.000000 7.476562 11.022202 7.869514 5.025378 5.690955 5.149084 2.162142 4.195511 2.696891 6.431221 5.687007 2.939249 7.479813 6.861071 1.118506 4.008394 4.970409 2.188439 6.804285 7.645783 7.410246 8.876198 8.675458 9.319510 4.499617 4.647260 2.614252 2.830778 6.396317 6.966486 6.240924 5.033051 2.718973 3.719845 7.289202 8.450317 7.498160 6.637714 1.779291 0.000000 6.000799 9.081255 8.969020 2.047872 3.356074 6.250476 2.776817 4.809675 4.214420 7.174390 6.723394 2.190057 8.606879 8.240106 3.014239 1.104931 2.149315 3.957200 4.576433 5.750157 5.034600 7.019945 6.444185 7.293116 4.880304 4.446270 4.873520 4.677491 7.149558 7.132110 6.643716 6.348277 2.531633 3.084686 8.883391 9.358565 8.772581 8.522347 2.318979 3.828117 0.000000 4.905773 6.886038 7.372373 3.426514 2.131845 4.776070 2.677482 3.341983 3.572493 5.277221 5.540405 2.765618 6.803389 7.008129 3.651734 2.174130 1.106531 4.054281 2.772746 4.074519 2.908428 5.121447 4.243654 5.165724 3.037436 2.919683 4.228229 4.398642 5.119920 5.084519 5.359436 5.588196 3.801014 3.061274 7.218789 7.370209 7.687299 7.422390 3.681765 4.651721 2.535806 0.000000 4.991820 6.926938 8.740921 2.726286 2.123916 6.338183 4.049797 4.951135 5.127908 6.817141 6.855766 3.524286 8.327030 8.358413 4.861300 2.183406 1.106676 5.450704 2.789945 4.133502 2.886878 5.182227 4.245307 5.202518 4.790679 4.266702 5.897778 5.760474 6.764346 6.429642 6.461903 6.836167 4.330316 3.798627 8.854088 8.843972 8.889958 8.888784 4.506657 5.819366 2.466990 1.829691 0.000000 9.033850 11.496435 9.128728 6.358367 6.745591 6.314336 3.476448 5.283199 4.144991 7.245927 7.290549 4.618632 8.365334 8.407351 2.187437 5.104089 5.652410 1.105933 7.646231 8.733182 7.805634 9.809370 8.988940 9.904437 5.038146 5.886774 3.640021 4.784591 6.820341 7.830541 7.865056 6.912436 4.738782 5.526395 8.072786 9.174137 9.238642 8.122720 2.505619 2.505494 4.534685 5.009559 6.246851 0.000000 8.083635 10.361900 7.471173 6.408090 6.107916 4.723231 2.825328 3.861334 2.926958 5.567460 5.839369 4.268847 6.630748 6.862103 2.203705 5.028164 5.288843 1.104922 6.825224 7.761557 7.010660 8.732944 8.068654 8.852727 3.552294 4.668128 2.176139 3.726068 5.109351 6.241911 6.489230 5.622381 4.662677 4.903466 6.314394 7.423167 7.773560 6.569226 3.100683 2.574290 4.814735 4.472836 6.073168 1.784066 0.000000 7.892613 9.826039 8.404697 5.577471 5.426972 5.535769 2.787041 4.318869 3.607430 6.252047 6.647573 3.978443 7.550502 7.880675 2.184844 4.167645 4.289491 1.104351 6.156342 7.322594 6.143354 8.308112 7.282322 8.269478 3.829153 4.794332 3.341926 4.539796 5.746663 6.665712 7.046593 6.481831 4.496087 4.801673 7.447568 8.246364 8.756772 7.797076 2.508364 3.107481 3.706154 3.476534 4.833740 1.795545 1.786282 0.000000 3.920729 8.077690 8.393327 0.993104 2.367380 6.271815 4.111975 5.114319 4.986298 7.145125 6.170300 2.737469 8.449315 7.651472 5.036242 2.004867 2.584320 6.270260 3.606649 4.239138 4.659381 5.594814 5.923688 6.295120 5.570737 4.245685 6.009796 5.034518 7.502733 6.787507 5.685284 5.809768 3.004592 2.601241 8.989902 9.162202 7.868489 8.224921 4.673452 5.544706 2.865595 3.597107 2.913763 7.022826 6.854603 6.149959 0.000000 4.978844 4.962795 8.051191 4.857492 2.765066 6.022842 5.053197 4.880996 5.659827 5.967957 6.745183 4.986765 7.443958 8.073402 6.071089 4.125069 2.597983 6.259720 2.181830 3.434595 1.092976 3.928164 2.166813 3.418021 4.387896 4.258088 6.296349 6.467358 5.757866 5.391321 6.270897 7.097799 6.019799 4.960128 8.091930 7.691177 8.704686 8.695273 6.063365 7.081455 4.530412 2.440196 2.354665 7.191923 6.563272 5.481488 4.735673 0.000000 2.913694 2.929768 6.272910 7.076389 4.568678 6.120569 7.520205 5.984588 7.284799 5.665991 5.916472 7.086879 6.444572 6.660020 8.985671 6.944003 5.898551 9.592664 3.456829 2.173282 3.927900 1.092669 3.450928 2.186541 6.137903 5.093886 8.127098 7.523790 6.192195 4.571390 4.889700 6.583480 7.962317 6.242403 7.511490 6.410851 6.771210 7.704148 9.282008 9.601712 7.921718 6.110661 6.186423 10.678886 9.535601 9.236563 6.265603 5.020825 0.000000 5.722521 2.929920 8.322971 7.113829 4.659123 7.029473 7.190421 6.297435 7.451463 6.453304 7.707223 7.204081 7.688631 8.755306 8.310612 6.511359 4.985705 8.353321 3.449634 3.906545 2.178978 3.447050 1.093270 2.175056 5.730525 5.705882 8.017016 8.232679 6.221533 5.636833 7.093833 8.342684 8.273021 6.946430 8.493777 7.582644 9.348434 9.501011 8.445915 9.281602 7.011501 4.782681 4.765262 9.323605 8.446188 7.560020 6.786918 2.496830 4.352500 0.000000 0.1873529 0.1372866 0.0988226 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= 293 293 293 293 293 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 102958 LenC2= 17713 LenP2D= 52995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.87D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 294 294 294 294 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1916.72931880074 -1916.83223782631 -0.102919025570 -1917.10942092016 -0.277183093845 -1917.10734985804 0.002071062119 -1917.13686199213 -0.029512134087 -1917.13820499296 -0.001343000834 -1917.13826819645 -0.000063203488 -1917.13828701191 -0.000018815466 -1917.13843111381 -0.000144101899 -1917.13843544101 -0.000004327199 -1917.13843391979 0.000001521224 -1917.13843654633 -0.000002626541 -1917.13843659429 -0.000000047963 -1917.13843659505 -0.000000000753 -1917.13843659521 -0.000000000167 -1917.13843659532 -0.000000000107 -1917.13843660 16 1.910563717499e+03 -9.597339796678e+03 3.226706314123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. 3.56140034e-01 6.94243788e-01 -7.69355569e-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 47 48 49 50 17 17 8 8 8 7 7 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 1 1 1 1 -0.028483097 0.017653592 0.034353406 0.007679728 -0.047523431 -0.000045268 -0.002363824 -0.016843762 0.009612566 0.018637878 0.013372116 0.020920300 0.003656361 0.010952392 0.000632985 0.015175976 -0.008847328 0.005362050 -0.016249888 0.008982134 0.011856810 -0.012333429 0.003017308 -0.004877667 0.009975218 -0.000953193 -0.011707563 -0.007402249 0.004849015 -0.007986556 -0.007995454 0.007080750 -0.004487374 0.001702574 -0.006149154 -0.008823873 0.006648316 -0.008082143 -0.003143634 -0.000072696 0.000978224 0.010197712 0.009856287 -0.004929449 -0.002867394 -0.000101407 0.002310507 -0.009343326 -0.008024770 0.005642433 -0.003251291 -0.000529675 0.001605221 -0.003756894 -0.005116835 -0.003692279 0.008152984 0.024552436 -0.015887508 -0.024284580 0.001512867 0.003896485 -0.002477620 -0.002389175 -0.004570634 0.003063650 0.005101588 -0.002659008 -0.006028916 -0.003548391 0.025878856 -0.000341662 -0.004789380 0.000990030 0.000963581 -0.004598511 -0.001705914 -0.000807368 0.004892273 -0.003050956 0.005184744 0.000026307 0.002226608 0.003850428 -0.001147124 0.000144722 0.001965757 0.001602373 -0.001039064 0.003914231 0.001800502 -0.002452569 -0.001326879 -0.000508221 -0.002657065 -0.000496467 0.000434387 0.003039595 -0.003004186 0.002008089 0.005030842 -0.005636210 0.000381438 0.003350850 -0.005835505 0.002331405 0.002031835 -0.006929490 -0.001263846 0.007262185 0.001620587 -0.002040199 0.006327599 -0.000826701 -0.002077048 -0.003646585 0.000010411 -0.002410324 -0.000204059 0.003022054 -0.006336363 -0.007675154 0.001096517 0.001051053 0.001869993 -0.001921937 0.002611126 0.004002161 -0.001991452 -0.002113513 0.006555255 -0.002786487 -0.004551909 -0.001417541 -0.001009911 0.004780330 -0.001178212 0.000224176 -0.001846053 -0.005112381 0.003018322 0.001353923 0.002603833 -0.002501882 -0.000118426 -0.000198704 0.000048420 0.000639371 -0.001178451 -0.000573595 0.047523431 0.008739390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1917.16231960962 -1917.16232789419 -0.000008284571 -1917.16232780950 0.000000084694 -1917.16232793929 -0.000000129792 -1917.16232794481 -0.000000005521 -1917.16232794643 -0.000000001614 -1917.16232794649 -0.000000000067 -1917.16232794655 -0.000000000052 -1917.16232795 8 1.909682598503e+03 -9.451042755230e+03 3.153995296816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -100.718558 -100.712510 -18.817658 -18.762150 -18.754020 -13.995890 -13.991928 -9.997749 -9.984778 -9.980415 -9.966898 -9.962219 -9.942218 -9.938561 -9.937863 -9.935257 -9.935192 -9.926577 -9.923231 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0.126740 0.132848 0.134016 0.137822 0.141197 0.146269 0.148110 0.150323 0.159205 0.164829 0.167292 0.170730 0.172611 0.174462 0.179050 0.186876 0.187505 0.189370 0.192244 0.200268 0.201127 0.205235 0.209821 0.211770 0.212743 0.215157 0.226723 0.233769 0.241009 0.244221 0.253625 0.265174 0.269989 0.275453 0.283834 0.286207 0.293753 0.302718 0.306956 0.314317 0.316995 0.320152 0.324698 0.333804 0.336529 0.339971 0.341558 0.349981 0.353638 0.359698 0.367466 0.369645 0.371763 0.376067 0.380461 0.384593 0.387065 0.392009 0.394707 0.398583 0.406713 0.409561 0.416427 0.422016 0.423300 0.436784 0.450415 0.456713 0.459149 0.476274 0.479925 0.483841 0.497036 0.502112 0.508809 0.521341 0.531218 0.538334 0.542045 0.564855 0.582277 0.586511 0.606678 0.617934 0.639568 0.646549 0.647590 0.662778 0.673883 0.684969 0.690057 0.722018 0.731808 0.742081 0.753308 0.769149 0.788808 0.798543 0.807376 0.815378 0.847361 0.857724 0.861387 0.867507 0.877290 0.889271 0.900736 0.904861 0.920299 0.927360 0.930661 0.943224 0.950191 0.959631 0.971979 0.973764 0.992435 0.994962 1.011803 1.018148 1.021331 1.027470 1.035669 1.069082 1.075444 1.087111 1.088071 1.106137 1.111407 1.113940 1.124732 1.126462 1.132385 1.145977 1.159823 1.161969 1.187809 1.188395 1.205630 1.215050 1.223853 1.253392 1.262750 1.285693 1.314231 1.338468 1.365840 1.382777 1.420142 1.444551 1.495266 1.527490 1.585741 1.713111 1.734905 1.806788 5.864049 5.879012 5.891876 5.897434 5.902715 5.908165 8.763483 8.851137 22.230676 22.467767 22.475204 22.487732 22.518041 22.549477 22.556968 22.565717 22.593297 22.607225 22.617151 22.633492 22.643420 22.654495 22.667211 22.676814 22.750555 31.539505 31.546494 41.511121 41.527558 41.555297 217.657445 217.762017 137.016916 137.016897 29.115774 29.118425 29.118346 22.049698 22.049418 15.956215 15.955363 15.956546 15.957601 15.958688 15.954124 15.954882 15.954657 15.958462 15.958534 15.959155 15.957234 15.957757 15.957503 15.957191 15.957251 15.957054 21.398481 21.398139 20.479107 20.478956 20.497780 20.498338 20.497762 20.497648 2.509970 2.522029 2.391507 1.734907 1.877249 1.835560 2.574381 2.408566 1.795804 1.956872 1.487659 1.458816 1.813696 1.810468 1.646896 1.627250 1.519876 1.538835 1.727450 1.579884 1.625736 1.402840 1.493449 1.322705 1.413355 1.245497 1.625184 1.316575 1.203773 1.400857 1.281153 1.458431 1.386886 1.150599 1.530889 1.292663 1.171776 1.220920 1.253483 1.386295 1.808434 1.298862 1.558761 1.439383 1.436438 1.545493 1.272764 1.544306 1.279223 1.336825 1.349659 1.457707 1.713537 1.483389 1.661232 1.431968 1.384003 2.389372 2.098154 2.345605 1.995763 2.032826 1.617700 2.264533 1.945059 2.222681 1.733050 1.693935 1.485046 1.758959 2.674641 2.699424 2.141299 1.909519 1.582723 1.219044 1.751872 1.249432 1.326641 1.433538 1.351818 1.321028 1.385625 1.326910 1.478338 1.377753 1.329800 1.378570 1.451016 1.380759 1.480413 1.393395 1.414840 1.507470 1.417661 1.301494 1.164911 1.513145 1.448567 1.264843 1.243792 1.331404 1.333365 1.484835 1.199767 1.409261 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2.835435 2.786184 2.775751 2.818579 2.867276 2.823856 2.828049 2.958035 2.771167 2.686937 2.695946 2.857201 2.735664 2.756454 3.090566 3.139683 2.879121 2.936173 3.026968 3.095334 3.234903 3.012784 4.067660 3.659913 5.173556 4.806184 5.458433 16.518642 16.516823 16.533106 16.554816 16.561234 16.534369 34.833838 34.894946 57.407001 57.402643 57.409919 57.405869 57.403513 57.407026 57.411778 57.407461 57.399602 57.382570 57.392582 57.378827 57.382811 57.390187 57.394830 57.388872 57.383639 80.072025 80.071700 105.848760 105.847424 105.840885 561.876243 561.992465 1.909682598503D+03 PT10405.600S 2017-11-19T22:27:13.000+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 47 48 49 50 Cl Cl O O O N N 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 H H H H 0.025347 -0.001762 -0.236449 -0.427019 -0.294674 -0.109422 -0.121350 -0.347433 -0.381809 -0.354506 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74384 1.22401 0.97478 1.01002 1.09117 0.92652 1.79478 1.80206 1.79044 0.22821 0.22723 0.22845 0.81869 0.91605 0.76480 0.82332 0.93226 0.73140 0.74383 1.22402 0.97462 1.01035 1.08890 0.92837 1.80162 1.78291 1.80295 0.22772 0.22882 0.22742 0.90548 0.67127 0.92452 0.95223 0.58373 0.96868 1.13243 0.85935 0.95014 0.90133 1.31237 1.06249 1.02553 0.46299 0.30525 0.23497 1.13236 0.85946 0.94601 0.91675 1.30050 1.15034 0.98467 0.51546 0.38297 0.25152 1.13229 0.85939 0.93854 0.91418 1.27484 0.97985 1.18516 0.44429 0.19350 0.37410 1.15941 0.83087 0.83005 0.76257 1.06578 0.94810 0.99053 0.25753 0.11538 0.13451 1.15937 0.83095 0.82334 0.76629 1.04987 0.98273 0.98157 0.24733 0.14019 0.14093 1.17435 0.81409 0.73359 0.63808 0.83049 0.85012 0.94708 0.10916 0.03826 0.21824 1.17435 0.81413 0.73360 0.63292 0.82545 0.85071 0.94873 0.10952 0.05847 0.23442 1.17434 0.81419 0.73427 0.60779 0.90000 0.81064 0.92270 0.12142 0.07618 0.18858 1.17432 0.81417 0.73330 0.61539 0.89705 0.93313 0.80693 0.11034 0.16247 0.09925 1.17434 0.81416 0.73210 0.64842 0.86150 0.95725 0.81580 0.08621 0.22075 0.10772 1.17441 0.81414 0.74430 0.61236 0.89128 0.95506 0.73955 0.11935 0.18584 0.08080 1.17441 0.81415 0.74435 0.61396 0.90835 0.74628 0.93141 0.13234 0.07376 0.18091 1.17436 0.81425 0.73452 0.61716 0.93880 0.81500 0.86624 0.20035 0.11123 0.05500 1.17446 0.81394 0.74454 0.55917 0.88107 0.90680 0.75219 0.06074 0.16064 0.07534 1.17442 0.81408 0.74903 0.63183 0.94967 0.79026 0.84664 0.17101 0.05457 0.13387 1.17426 0.81434 0.72699 0.67808 0.92339 0.91876 0.86272 0.23195 0.21718 0.12470 1.17440 0.81401 0.77454 0.24048 0.86067 0.78227 0.90644 0.08128 -0.09354 -0.08002 1.17443 0.81393 0.73784 0.72872 0.82129 0.93037 0.80213 0.16210 0.07406 0.06646 1.17432 0.81415 0.74968 0.51787 0.83267 0.92617 0.87833 0.19649 0.05694 0.16549 1.17436 0.81406 0.75278 0.51540 0.82807 0.91270 0.88412 0.13697 0.06213 0.11788 1.17437 0.81408 0.75161 0.53546 0.83396 0.89921 0.88430 0.19834 -0.00950 0.13501 1.17446 0.81403 0.74640 0.65490 0.86845 0.76484 0.91084 0.15580 -0.03951 0.06382 0.51494 0.27878 0.51374 0.27086 0.51654 0.26446 0.51524 0.28138 0.51427 0.27595 0.50911 0.29700 0.50814 0.28981 0.51528 0.28208 0.51187 0.25647 0.51388 0.25771 0.51206 0.29747 0.51584 0.27084 0.51578 0.27031 0.51214 0.29754 0.51814 0.27391 0.51304 0.28977 0.51739 0.26441 0.50716 0.25345 0.51273 0.25207 0.50923 0.27932 0.51203 0.27287 0.50960 0.27339 0.48195 0.16494 0.51406 0.22281 0.50643 0.20985 0.51074 0.23115 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 47 48 49 50 Cl Cl O O O N N 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 H H H H -0.028025 -0.047434 -0.246832 -0.440042 -0.296129 -0.094741 -0.122555 -0.353471 -0.382292 -0.350087 -0.346355 -0.418253 -0.317105 -0.319912 -0.326913 -0.128876 -0.315363 -0.672367 0.539460 -0.311320 -0.312103 -0.198477 -0.216840 -0.114038 0.206286 0.215392 0.219003 0.203384 0.209778 0.193892 0.202056 0.202642 0.231657 0.228415 0.190467 0.213317 0.213907 0.190316 0.207953 0.197186 0.218194 0.239392 0.235200 0.211451 0.215097 0.217011 0.353115 0.263128 0.283721 0.258112 0.00000 2.49182409e-01 9.48224767e-01 -1.22760284e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6334 2.4101 -3.1203 3.9932 -164.2688 -172.5721 -156.6400 -8.9089 -7.1746 -3.6085 0.2249 -8.0785 7.8536 -8.9089 -7.1746 -3.6085 4.8131 156.5835 -97.1445 -31.7146 85.0391 -59.9170 -21.2164 21.4762 -78.9848 -24.1480 -6142.7134 -7233.3150 -2117.6892 324.5230 -601.7137 384.4578 368.4901 -495.9019 527.0298 -2459.0936 -1302.9564 -1503.6586 227.2707 -184.7753 145.6665 0 -1917.1623279 4.065E-9 8.981E-6 0.1671718,-6.0061642,5.8389924,-6.6235664,-5.3341561,-2.6828524 C01 [X(C17H26Cl2N2O3)] 0.2491824 0.9482248 -1.2276028 @ -0.000003663 -0.000005644 -0.000000649 0.000003558 -0.000005813 -0.000005693 -0.000002594 0.000002017 -0.000003658 -0.000018223 -0.000015492 0.000010735 0.000011288 -0.000024815 -0.000002357 -0.000001978 0.000015202 -0.000007460 0.000026078 -0.000016987 -0.000016583 0.000010896 -0.000014707 -0.000002453 -0.000029227 0.000000939 0.000019155 -0.000004940 -0.000021346 -0.000011210 0.000000784 -0.000006117 0.000005356 -0.000009788 0.000004148 0.000008837 0.000008587 0.000002499 -0.000025138 -0.000006878 -0.000005148 -0.000011617 -0.000009656 0.000016644 0.000005354 0.000008942 0.000012332 0.000019486 -0.000007563 0.000001901 -0.000005648 0.000008778 0.000013050 0.000006075 -0.000013262 0.000034702 0.000004328 -0.000007469 -0.000006966 0.000009956 0.000006042 0.000004102 -0.000000788 -0.000010433 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-0.000002467 -0.000003101 -0.000005221 0.000002825 -0.000001469 0.000003140 351.09949999999975 AuxInfo=1/0/N:18,15,23,21,9,8,10,11,13,14,22,12,17,24,16,20,19,2,1,7,6,4,3,5/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,14.3,16.3,17.3/rA:50ClClOOONNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s3s10;s3s11;s7;s4s12;s5s16;s15;s5;s1s19;s19;s20;s21;s2s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000211286 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H26Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.09949999999975 0 1 AuxInfo=1/0/N:18,15,23,21,9,8,10,11,13,14,22,12,17,24,16,20,19,2,1,7,6,4,3,5/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,14.3,16.3,17.3/rA:50ClClOOONNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s3s10;s3s11;s7;s4s12;s5s16;s15;s5;s1s19;s19;s20;s21;s2s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22968.inp" -scrdir="/scratch/" chk=000211286-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211286 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 35 35 16 16 16 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 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 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 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| 0.000278 0.000079 0.072089 0.024401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.286289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2470.2025124292 308 704 308 100 100 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 50 50 50 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 0 0 0 0 351.09949999999975 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3.211011 2.431577 0.000000 4.809029 8.736531 7.085976 2.482688 2.942422 4.469346 1.484416 3.201749 2.480647 5.622140 4.708760 0.000000 6.220644 7.569259 1.472484 8.830930 6.757955 2.476024 6.246832 3.816387 4.937846 1.537099 2.864961 6.912629 0.000000 5.530803 8.578339 1.472870 8.100738 6.544330 2.479266 5.880303 3.822057 4.508890 2.866711 1.537389 6.202262 2.405811 0.000000 7.041532 10.209655 7.821943 4.480617 4.941534 4.963080 1.489448 3.782088 2.490996 6.106164 5.670920 2.477347 7.314910 6.962776 0.000000 4.908327 8.322736 8.133123 1.470012 2.395031 5.547664 2.522540 4.154365 3.763088 6.465601 5.880635 1.550348 7.880160 7.413840 3.269635 0.000000 4.421132 6.933061 7.769808 2.471822 1.482562 5.298357 3.059625 3.899748 4.053584 5.890540 5.802437 2.563951 7.385778 7.316779 4.059931 1.532101 0.000000 8.010757 10.438435 8.164587 5.703352 5.771586 5.308526 2.526238 4.214427 3.176153 6.217148 6.321621 3.807193 7.402013 7.492530 1.540124 4.354482 4.763430 0.000000 2.797442 4.642788 6.735388 4.130679 1.390076 5.013886 4.669476 4.065334 4.986492 5.120006 5.299400 4.218522 6.494676 6.634219 6.007970 3.714020 2.473729 6.620478 0.000000 1.816037 4.091699 6.179994 4.976794 2.395713 5.054161 5.544699 4.471561 5.565179 5.019986 5.024104 5.017417 6.183136 6.184162 6.979624 4.773622 3.758019 7.675960 1.420709 0.000000 4.110586 4.110345 7.413567 4.997506 2.487176 5.674844 5.284492 4.701185 5.679490 5.527141 6.234356 5.100152 6.934846 7.503640 6.483757 4.409187 2.917882 6.806862 1.417607 2.437538 0.000000 2.783833 2.788966 6.375527 6.326199 3.702230 5.740248 6.748177 5.380109 6.650827 5.349322 5.747540 6.358636 6.348925 6.681481 8.181124 6.094646 4.939961 8.732964 2.468835 1.404457 2.835245 0.000000 4.629273 2.795986 7.583497 6.344797 3.760440 6.296432 6.535869 5.572909 6.748508 5.827918 6.837993 6.426678 7.085246 7.926594 7.761346 5.812940 4.329339 7.975232 2.459154 2.813288 1.412441 2.458584 0.000000 4.090996 1.820893 7.090891 6.891438 4.209483 6.313843 7.159013 5.856359 7.161508 5.735837 6.609648 6.945014 6.799821 7.541383 8.506577 6.509071 5.144792 8.846314 2.821901 2.416152 2.431018 1.410194 1.405762 0.000000 5.174963 7.068669 4.806174 5.634168 3.868928 2.113709 2.775391 1.106121 2.155012 2.534233 3.392407 3.706016 3.992830 4.581705 3.890264 4.373420 3.850077 3.948611 4.057012 4.657037 4.352829 5.422598 5.159430 5.628449 0.000000 3.536660 6.680096 4.591487 4.544878 2.701671 2.160600 2.693383 1.117470 2.193927 2.935496 2.641858 2.867578 4.310938 4.119388 4.152058 3.607745 3.226409 4.809033 3.088985 3.439327 3.936629 4.469762 4.864352 5.072442 1.784480 0.000000 6.488613 9.410261 5.536432 5.844288 5.180158 2.788076 2.122511 2.157477 1.103333 3.953491 3.717475 3.397279 4.949201 4.768726 2.540613 4.611260 4.875450 2.754564 5.875302 6.491259 6.406310 7.486856 7.413725 7.887806 2.416133 3.084050 0.000000 5.417233 9.307303 5.206164 5.036598 4.624590 2.717476 2.161613 2.198750 1.116544 4.175897 2.894097 2.647077 5.092611 4.122583 3.003081 4.139142 4.667970 3.950245 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4.209743 3.857501 2.168167 5.180567 5.540169 5.751486 6.018268 5.624907 5.462851 6.669409 6.373379 7.441974 7.297707 3.757261 2.858656 3.455198 2.214659 4.230428 3.751772 1.798410 0.000000 5.470380 9.759746 7.708685 2.623568 3.873852 5.187028 2.169931 4.065240 3.065872 6.464459 5.251321 1.113857 7.648722 6.668256 2.615314 2.163521 3.497707 4.127653 5.205684 5.921074 6.144418 7.294877 7.481713 7.961650 4.664604 3.817352 3.865029 2.908748 6.734165 6.596567 5.336614 4.549665 0.000000 3.828076 8.137830 6.297021 2.758417 2.556764 3.920959 2.121394 2.829592 2.501954 5.056324 3.909141 1.105016 6.284859 5.416098 3.382088 2.163852 2.776540 4.634538 3.738832 4.270637 4.832887 5.618516 6.061763 6.371969 3.552811 2.245465 3.578417 2.455727 5.453546 5.009146 3.768757 3.449171 1.784973 0.000000 7.102612 8.578103 2.122529 9.279512 7.407397 2.744623 6.341762 4.099057 4.954217 2.176296 3.277349 7.170679 1.111765 2.681873 7.227839 8.248517 7.877078 7.194342 7.278109 7.099772 7.694474 7.359118 7.936350 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4.544912 4.089524 4.083081 3.993862 3.099758 2.480898 6.849061 5.821429 2.479024 3.671069 1.810904 0.000000 7.264212 10.484556 8.730655 3.948851 4.946044 5.873240 2.108371 4.591062 3.407100 6.993120 6.495540 2.524424 8.267743 7.858663 1.106540 2.879502 3.884184 2.165252 6.114466 7.182204 6.567818 8.434410 7.916329 8.736364 4.681255 4.751817 3.618138 3.837810 6.870222 7.310878 6.801648 5.969554 2.477548 3.597815 8.251300 9.139529 8.498079 7.833749 0.000000 7.476562 11.022203 7.869514 5.025378 5.690955 5.149084 2.162142 4.195511 2.696891 6.431221 5.687007 2.939249 7.479813 6.861071 1.118506 4.008394 4.970408 2.188439 6.804285 7.645784 7.410246 8.876198 8.675458 9.319509 4.499617 4.647260 2.614253 2.830779 6.396317 6.966486 6.240924 5.033052 2.718973 3.719845 7.289202 8.450317 7.498160 6.637714 1.779291 0.000000 6.000800 9.081256 8.969019 2.047872 3.356074 6.250476 2.776817 4.809675 4.214419 7.174389 6.723394 2.190057 8.606879 8.240106 3.014239 1.104931 2.149315 3.957200 4.576433 5.750157 5.034600 7.019946 6.444186 7.293116 4.880304 4.446270 4.873520 4.677491 7.149558 7.132110 6.643716 6.348277 2.531632 3.084686 8.883391 9.358565 8.772580 8.522347 2.318979 3.828117 0.000000 4.905773 6.886038 7.372373 3.426513 2.131844 4.776070 2.677483 3.341983 3.572493 5.277220 5.540405 2.765618 6.803389 7.008130 3.651735 2.174129 1.106530 4.054281 2.772745 4.074519 2.908427 5.121447 4.243654 5.165723 3.037436 2.919683 4.228229 4.398643 5.119921 5.084519 5.359437 5.588196 3.801014 3.061274 7.218790 7.370209 7.687299 7.422390 3.681766 4.651721 2.535806 0.000000 4.991820 6.926938 8.740920 2.726286 2.123916 6.338182 4.049798 4.951134 5.127908 6.817141 6.855765 3.524286 8.327031 8.358413 4.861299 2.183406 1.106676 5.450703 2.789945 4.133502 2.886878 5.182227 4.245308 5.202518 4.790678 4.266702 5.897778 5.760475 6.764346 6.429642 6.461903 6.836166 4.330315 3.798627 8.854088 8.843972 8.889957 8.888784 4.506657 5.819365 2.466990 1.829690 0.000000 9.033850 11.496435 9.128728 6.358366 6.745591 6.314336 3.476448 5.283199 4.144991 7.245927 7.290549 4.618632 8.365335 8.407352 2.187437 5.104089 5.652409 1.105932 7.646230 8.733182 7.805634 9.809370 8.988940 9.904437 5.038146 5.886774 3.640021 4.784591 6.820341 7.830541 7.865056 6.912436 4.738782 5.526395 8.072786 9.174136 9.238642 8.122720 2.505618 2.505493 4.534684 5.009559 6.246851 0.000000 8.083636 10.361900 7.471173 6.408089 6.107916 4.723231 2.825327 3.861334 2.926958 5.567460 5.839369 4.268847 6.630748 6.862104 2.203705 5.028164 5.288842 1.104922 6.825223 7.761557 7.010660 8.732944 8.068654 8.852726 3.552294 4.668128 2.176139 3.726068 5.109352 6.241910 6.489230 5.622380 4.662677 4.903465 6.314394 7.423167 7.773560 6.569227 3.100683 2.574290 4.814734 4.472836 6.073168 1.784066 0.000000 7.892613 9.826039 8.404696 5.577470 5.426972 5.535769 2.787041 4.318869 3.607430 6.252047 6.647573 3.978443 7.550502 7.880676 2.184845 4.167645 4.289490 1.104351 6.156341 7.322594 6.143354 8.308111 7.282321 8.269477 3.829153 4.794332 3.341926 4.539796 5.746664 6.665712 7.046593 6.481830 4.496086 4.801673 7.447568 8.246363 8.756772 7.797077 2.508364 3.107481 3.706154 3.476534 4.833739 1.795545 1.786282 0.000000 3.920729 8.077691 8.393327 0.993104 2.367381 6.271815 4.111975 5.114318 4.986297 7.145124 6.170300 2.737468 8.449315 7.651472 5.036241 2.004866 2.584319 6.270259 3.606649 4.239138 4.659381 5.594814 5.923689 6.295120 5.570736 4.245684 6.009796 5.034518 7.502733 6.787507 5.685284 5.809768 3.004592 2.601240 8.989902 9.162202 7.868488 8.224920 4.673452 5.544706 2.865595 3.597107 2.913763 7.022825 6.854603 6.149959 0.000000 4.978844 4.962795 8.051191 4.857493 2.765066 6.022841 5.053197 4.880995 5.659826 5.967956 6.745182 4.986765 7.443957 8.073402 6.071090 4.125069 2.597983 6.259719 2.181829 3.434595 1.092976 3.928163 2.166813 3.418021 4.387895 4.258087 6.296348 6.467359 5.757865 5.391321 6.270897 7.097798 6.019799 4.960128 8.091930 7.691176 8.704685 8.695272 6.063365 7.081455 4.530413 2.440195 2.354666 7.191923 6.563272 5.481488 4.735673 0.000000 2.913694 2.929768 6.272911 7.076389 4.568678 6.120569 7.520206 5.984587 7.284799 5.665991 5.916472 7.086879 6.444572 6.660021 8.985671 6.944002 5.898551 9.592664 3.456829 2.173281 3.927900 1.092669 3.450927 2.186541 6.137902 5.093885 8.127098 7.523791 6.192195 4.571391 4.889701 6.583479 7.962317 6.242403 7.511490 6.410851 6.771210 7.704148 9.282008 9.601712 7.921718 6.110660 6.186423 10.678886 9.535601 9.236562 6.265603 5.020824 0.000000 5.722521 2.929921 8.322972 7.113830 4.659122 7.029473 7.190422 6.297435 7.451463 6.453303 7.707223 7.204081 7.688631 8.755306 8.310613 6.511359 4.985706 8.353321 3.449634 3.906545 2.178979 3.447050 1.093270 2.175056 5.730525 5.705882 8.017017 8.232679 6.221533 5.636834 7.093833 8.342683 8.273021 6.946430 8.493778 7.582644 9.348433 9.501011 8.445916 9.281602 7.011501 4.782681 4.765263 9.323605 8.446188 7.560020 6.786918 2.496830 4.352500 0.000000 C17H26Cl2N2O3 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 0 0 0 0 351.09949999999975 AuxInfo=1/0/N:18,15,23,21,9,8,10,11,13,14,22,12,17,24,16,20,19,2,1,7,6,4,3,5/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,14.3,16.3,17.3/rA:50ClClOOONNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s3s10;s3s11;s7;s4s12;s5s16;s15;s5;s1s19;s19;s20;s21;s2s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1873529 0.1372866 0.0988226 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= 20910 NPrTT= 102958 LenC2= 17713 LenP2D= 52995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.87D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 294 294 294 294 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1916.78235728100 -1916.87210445627 -0.089747175271 -1917.13130278065 -0.259198324379 -1917.13057851633 0.000724264320 -1917.16085047084 -0.030271954516 -1917.16244104183 -0.001590570984 -1917.16250842324 -0.000067381408 -1917.16253387770 -0.000025454465 -1917.16229196043 0.000241917273 -1917.16229569882 -0.000003738392 -1917.16229447171 0.000001227107 -1917.16229744857 -0.000002976856 -1917.16229749677 -0.000000048203 -1917.16229749762 -0.000000000843 -1917.16229749788 -0.000000000263 -1917.16229749794 -0.000000000064 -1917.16229750 16 1.909682740383e+03 -9.451043257606e+03 3.153995707296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652372 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= 740000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 3.41D+02 1.03D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 7.75D+01 2.20D+00. 150 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 5.28D-01 1.16D-01. 150 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 6.69D-04 2.53D-03. 90 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.19D-07 2.46D-05. 7 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 1.15D-11 2.17D-07. 1 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 3.04D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 698 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.134 -32.850 204.546 20.213 13.967 208.652 418.096 -64.797 312.896 49.735 38.486 395.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9828.300S 2017-11-19T23:08:24.000+01:00 -100.71854 -100.71251 -18.81764 -18.76214 -18.75402 -13.99590 -13.99193 -9.99773 -9.98476 -9.98041 -9.96688 -9.96222 -9.94221 -9.93856 -9.93786 -9.93526 -9.93519 -9.92658 -9.92323 -9.92000 -9.91918 -9.91774 -9.91681 -9.88954 -9.19730 -9.19149 -7.02333 -7.01740 -7.00940 -7.00868 -7.00338 -7.00315 -0.99692 -0.93177 -0.92735 -0.84555 -0.83399 -0.83250 -0.80011 -0.76437 -0.72072 -0.69940 -0.69515 -0.69171 -0.68170 -0.66032 -0.63103 -0.60277 -0.58493 -0.58245 -0.56364 -0.55280 -0.54489 -0.51655 -0.50032 -0.49964 -0.47099 -0.45373 -0.45067 -0.44804 -0.43892 -0.43245 -0.43018 -0.42208 -0.41665 -0.41306 -0.40785 -0.40698 -0.39814 -0.38801 -0.38275 -0.37643 -0.36973 -0.36303 -0.35995 -0.35525 -0.35184 -0.34591 -0.34500 -0.33118 -0.32859 -0.32386 -0.31832 -0.31170 -0.31145 -0.30660 -0.30383 -0.30115 -0.29151 -0.28224 -0.27923 -0.27605 -0.27494 -0.25248 -0.24510 -0.22766 -0.21200 -0.19915 -0.17143 -0.16616 -0.06771 -0.05326 -0.04550 -0.00851 0.02321 0.05269 0.05799 0.07170 0.07447 0.07709 0.08313 0.08838 0.09074 0.09475 0.10197 0.10715 0.11063 0.11431 0.11818 0.12020 0.12674 0.13286 0.13402 0.13782 0.14120 0.14627 0.14811 0.15032 0.15922 0.16483 0.16729 0.17073 0.17261 0.17447 0.17905 0.18688 0.18751 0.18938 0.19226 0.20028 0.20113 0.20525 0.20982 0.21178 0.21276 0.21516 0.22675 0.23377 0.24103 0.24422 0.25365 0.26520 0.27001 0.27548 0.28384 0.28621 0.29381 0.30279 0.30697 0.31433 0.31701 0.32017 0.32470 0.33381 0.33651 0.34001 0.34156 0.35001 0.35368 0.35970 0.36749 0.36967 0.37177 0.37608 0.38044 0.38461 0.38703 0.39203 0.39471 0.39860 0.40673 0.40958 0.41644 0.42205 0.42333 0.43680 0.45041 0.45672 0.45916 0.47629 0.47993 0.48387 0.49704 0.50211 0.50881 0.52136 0.53125 0.53834 0.54204 0.56487 0.58228 0.58654 0.60671 0.61793 0.63957 0.64657 0.64759 0.66279 0.67387 0.68496 0.69006 0.72202 0.73178 0.74208 0.75331 0.76914 0.78879 0.79854 0.80737 0.81537 0.84734 0.85772 0.86139 0.86751 0.87730 0.88926 0.90076 0.90487 0.92030 0.92736 0.93066 0.94322 0.95019 0.95963 0.97197 0.97376 0.99244 0.99496 1.01181 1.01814 1.02133 1.02747 1.03567 1.06908 1.07546 1.08712 1.08808 1.10614 1.11142 1.11395 1.12474 1.12648 1.13240 1.14598 1.15983 1.16199 1.18784 1.18838 1.20563 1.21504 1.22386 1.25339 1.26276 1.28573 1.31427 1.33848 1.36585 1.38277 1.42014 1.44453 1.49526 1.52749 1.58574 1.71310 1.73491 1.80683 5.86405 5.87904 5.89186 5.89744 5.90272 5.90816 8.76348 8.85114 22.23069 22.46776 22.47521 22.48774 22.51804 22.54949 22.55696 22.56571 22.59330 22.60722 22.61716 22.63349 22.64342 22.65449 22.66722 22.67681 22.75057 31.53949 31.54649 41.51114 41.52756 41.55531 217.65745 217.76203 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 47 48 49 50 Cl Cl O O O N N 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 H H H H -0.028144 -0.047474 -0.246834 -0.440055 -0.296197 -0.094822 -0.122756 -0.353488 -0.382245 -0.349944 -0.346354 -0.418256 -0.317109 -0.319925 -0.326715 -0.128977 -0.315113 -0.672410 0.539431 -0.310894 -0.312381 -0.198596 -0.216785 -0.113952 0.206331 0.215386 0.218974 0.203433 0.209738 0.193890 0.202014 0.202655 0.231695 0.228434 0.190460 0.213316 0.213911 0.190323 0.207899 0.197195 0.218200 0.239369 0.235118 0.211447 0.215090 0.217029 0.353112 0.263170 0.283742 0.258070 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 O O N N C C C C C C C C C C C C C C C C C -0.028144 -0.047474 -0.246834 -0.086944 -0.296197 -0.094822 -0.122756 0.068229 0.040161 0.053683 0.058314 0.041872 0.086666 0.084308 0.078379 0.089223 0.159374 -0.028844 0.539431 -0.310894 -0.049210 0.085146 0.041284 -0.113952 0.00000 9.33555395e-01 -6.25271467e-01 -1.09827929e+00 2.62134141e+02 -3.28501504e+01 2.04546113e+02 2.02132740e+01 1.39666477e+01 2.08652471e+02 -9.5419 -5.9093 0.0014 0.0015 0.0019 2.7829 10.9802 14.9181 21.6097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4297 14.6988 21.5804 26.3738 32.0803 51.1275 67.4278 71.3588 82.2857 98.8926 115.2579 143.0933 156.5736 159.9307 165.3172 181.7793 189.7789 221.7315 241.4466 245.4152 274.0123 284.7279 310.3556 324.6433 330.3233 347.7208 363.4018 386.5144 390.2796 394.9738 415.6397 426.6425 436.4211 450.7905 471.5974 479.5862 512.5056 525.3256 545.7344 570.1504 606.1877 645.5039 694.3140 719.2789 755.5247 784.2649 795.1892 799.8647 801.1164 810.1666 819.1565 838.2768 843.2164 861.3363 895.4991 916.4009 930.0265 938.6966 957.4904 991.8881 998.5101 1027.6175 1028.8895 1036.6327 1051.3300 1054.1137 1065.1319 1070.9052 1083.7513 1087.6001 1094.5643 1104.9740 1109.8974 1130.6587 1132.8520 1146.6576 1162.5377 1189.0482 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