Gaussian 09 GINC-KIMIK2079 CBGUSER 000211298 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 371.1321999999997 0 1 AuxInfo=1/0/N:20,18,17,12,10,11,25,23,15,7,8,9,13,24,14,19,26,16,22,21,2,1,5,6,3,4/E:(5,6)(10,11)/CRV:7.3,8.3,14.3,17.3,19.3,20.3/rA:58ClClOONNCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s8;s10s11;s6s9;s6;s6;s3s14;s15;s17;s4s16;s18;s4;s1s21;s21;s22;s23;s2s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-830.inp" -scrdir="/scratch/" chk=000211298.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 000211298 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 35 35 16 16 14 14 12 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 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 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 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 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 R52 R53 R54 R55 R56 R57 R58 R59 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 23 23 24 24 25 25 22 26 16 55 19 21 7 8 9 13 14 15 10 27 28 11 29 30 13 31 32 12 33 34 12 35 36 37 38 39 40 16 41 42 17 43 44 19 45 18 46 47 20 48 49 50 51 52 53 54 22 23 24 25 56 26 57 26 58 1.7121 1.7214 1.4313 0.9806 1.4564 1.3707 1.5004 1.4998 1.4994 1.4986 1.4956 1.5016 1.5378 1.1113 1.1115 1.5384 1.1114 1.1124 1.5451 1.1146 1.11 1.5337 1.1084 1.1045 1.5336 1.1047 1.1085 1.1053 1.1062 1.1136 1.1106 1.5432 1.1101 1.1146 1.5385 1.1119 1.1124 1.5373 1.1188 1.5344 1.1091 1.1069 1.5267 1.1068 1.1093 1.1005 1.1128 1.0957 1.0957 1.0959 1.4157 1.4012 1.3911 1.397 1.0931 1.4007 1.0924 1.3969 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|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 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 16 19 7 7 8 13 13 14 5 5 5 10 10 27 5 5 5 11 11 29 5 5 5 13 13 31 7 7 7 12 12 33 8 8 8 12 12 35 10 10 10 11 11 37 6 6 6 9 9 39 6 6 6 16 16 41 6 6 6 17 17 43 3 3 3 14 14 19 15 15 15 18 18 46 17 17 17 20 20 48 4 4 4 16 16 50 18 18 18 52 52 53 4 4 22 1 1 21 21 21 25 22 22 26 23 23 26 2 2 24 3 4 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 55 21 8 9 9 14 15 15 10 27 28 27 28 28 11 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 9 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 14 19 45 19 45 45 18 46 47 46 47 47 20 48 49 48 49 49 16 50 51 50 51 51 52 53 54 53 54 54 22 23 23 21 24 24 25 56 56 26 57 57 26 58 58 24 25 25 111.4025 119.0828 111.2461 110.8076 111.2986 111.8143 111.6561 110.9477 109.9566 107.6854 112.6698 109.5964 109.7949 107.0425 109.9924 112.6979 107.447 109.8313 109.21 107.5547 106.5739 111.4015 113.5856 110.0648 110.0285 105.2194 110.9549 109.3217 109.73 109.5745 110.5954 106.5585 111.2132 109.6255 109.2423 110.5727 109.5437 106.5232 109.8294 110.2144 110.1753 110.1933 110.1688 106.2045 109.1719 108.6698 113.5169 109.2741 109.9579 106.1426 106.8704 114.1158 110.7528 109.5123 109.3859 106.1653 110.6666 112.4498 108.54 109.4525 109.2376 106.3591 110.3913 110.9322 102.0204 112.2533 111.5597 109.2326 112.2352 109.9571 108.8782 109.5764 110.055 105.943 111.7898 109.9579 109.1217 109.8745 110.0611 105.8615 111.6379 110.8677 100.3088 112.5938 110.2291 110.5602 111.1487 111.7164 111.6103 107.3875 107.3495 107.3938 113.3326 126.3462 120.3201 119.2172 120.3212 120.4616 119.3697 120.6208 120.0083 118.2892 120.7715 120.9392 119.5251 120.089 120.3858 118.7624 119.2047 122.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 55 55 55 21 21 21 19 19 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 6 6 6 41 41 41 42 42 42 6 6 6 43 43 43 44 44 44 3 3 3 14 14 14 45 45 45 15 15 15 46 46 46 47 47 47 17 17 17 48 48 48 49 49 49 4 4 23 23 4 4 22 22 1 1 21 21 21 21 56 56 22 22 57 57 23 23 58 58 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 16 16 16 19 19 19 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 14 19 45 16 50 51 22 23 10 27 28 10 27 28 11 29 30 11 29 30 13 31 32 13 31 32 9 39 40 9 39 40 16 41 42 16 41 42 17 43 44 17 43 44 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 12 35 36 6 39 40 6 39 40 6 39 40 11 37 38 11 37 38 11 37 38 10 37 38 10 37 38 10 37 38 3 19 45 3 19 45 3 19 45 18 46 47 18 46 47 18 46 47 4 50 51 4 50 51 4 50 51 20 48 49 20 48 49 20 48 49 52 53 54 52 53 54 52 53 54 1 24 1 24 25 56 25 56 26 57 26 57 26 58 26 58 2 25 2 25 2 24 2 24 52.1227 -72.9598 170.8066 -90.687 35.7232 152.5536 -174.3979 5.989 59.4805 178.8409 -63.3478 -176.1409 -56.7805 61.0308 -59.1104 63.8109 -177.8846 176.7887 -60.2899 58.0146 97.3451 -142.5815 -23.9764 -138.3062 -18.2328 100.3722 -75.0721 165.8261 47.9803 159.9498 40.8479 -76.9979 140.2808 -98.5103 21.2136 -94.3491 26.8598 146.5838 -73.3226 49.4271 166.8146 161.2186 -76.0317 41.3557 -57.5413 63.4191 179.9439 -175.7278 -54.7674 61.7575 66.9642 -172.0754 -55.5505 56.9514 179.539 -64.0835 -67.6393 54.9483 171.3257 174.6377 -62.7747 53.6028 -179.3605 -60.6348 55.4909 59.7072 178.4329 -65.4414 -55.7993 62.9263 179.0521 55.4131 177.0012 -66.119 -65.398 56.1901 173.0698 177.4245 -60.9874 55.8924 -55.1757 -176.7764 66.3604 -177.2152 61.184 -55.6792 65.6823 -55.9184 -172.7817 162.6549 -73.0177 49.9633 38.5692 162.8966 -74.1225 -77.3955 46.9319 169.9128 -66.7925 55.4535 171.1124 168.731 -69.023 46.6359 52.651 174.897 -69.4441 76.0576 -49.4034 -173.3719 -47.9694 -173.4304 62.601 -172.2513 62.2877 -61.6809 -179.0522 -56.7299 58.97 58.4858 -179.1919 -63.4919 -57.6291 64.6932 -179.6068 -179.9187 60.1498 -60.107 57.7113 -62.2203 177.523 -58.4821 -178.4137 61.3296 -0.0151 -179.9769 179.6239 -0.3379 -179.9401 0.4647 0.4715 -179.1238 -179.9339 0.1672 0.0274 -179.8714 -0.2978 179.8036 179.3 -0.5986 -179.9367 0.1479 -0.038 -179.9535 -179.9274 -0.0124 -0.0292 179.8859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 337 348 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 58 58 58 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= 26106 NPrTT= 127900 LenC2= 21431 LenP2D= 63151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.18D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 337 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00257 0.00283 0.00305 0.00335 0.00406 0.00415 0.00443 0.00490 0.00538 0.00574 0.00739 0.00758 0.00936 0.00994 0.01385 0.01503 0.01975 0.02019 0.02087 0.02107 0.02120 0.02122 0.02129 0.02132 0.02157 0.02169 0.02856 0.03344 0.03453 0.03518 0.03968 0.04041 0.04200 0.04254 0.04379 0.04417 0.04685 0.04765 0.04834 0.04901 0.04917 0.05002 0.05253 0.05367 0.05395 0.05489 0.05498 0.05499 0.05550 0.05661 0.05794 0.05827 0.06094 0.06595 0.07098 0.07507 0.07888 0.07939 0.07962 0.08363 0.08412 0.08516 0.08794 0.08921 0.09068 0.09138 0.09173 0.09274 0.09433 0.11586 0.11945 0.12230 0.12327 0.12377 0.12567 0.12674 0.12911 0.12965 0.14343 0.15154 0.15786 0.15918 0.15991 0.15995 0.16001 0.16012 0.16019 0.16040 0.17802 0.18237 0.19441 0.19865 0.20471 0.21198 0.21451 0.21868 0.21973 0.22259 0.22473 0.22819 0.23423 0.24473 0.24957 0.25007 0.25197 0.26179 0.26738 0.27440 0.27809 0.27960 0.28259 0.28316 0.28675 0.28696 0.29068 0.29188 0.29784 0.30956 0.31171 0.31764 0.31941 0.32166 0.32199 0.32272 0.32287 0.32334 0.32357 0.32416 0.32443 0.32461 0.32492 0.32530 0.32545 0.32665 0.32687 0.32759 0.32769 0.32807 0.32937 0.32942 0.33001 0.33024 0.33130 0.33184 0.33199 0.33382 0.33680 0.33893 0.33982 0.34149 0.34162 0.34465 0.34512 0.34599 0.34904 0.35406 0.39152 0.40469 0.41826 0.42383 0.45003 0.45628 0.46089 0.48718 0.50914 0.53112 0.58126 RFO step: Lambda=-2.92592794D-08. 1 2 0.00086175 0.00000040 0.00000020 0.00000002 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 R52 R53 R54 R55 R56 R57 R58 R59 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 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 3.43018 3.44315 2.78881 1.87523 2.81124 2.63988 2.80663 2.80944 2.80117 2.81067 2.79882 2.81367 2.91449 2.08921 2.12408 2.91504 2.12204 2.08933 2.92242 2.08987 2.11539 2.92063 2.09234 2.09264 2.92054 2.09231 2.09263 2.09115 2.09759 2.08753 2.10783 2.92727 2.10658 2.09118 2.92005 2.11403 2.09332 2.90129 2.08884 2.91839 2.09577 2.09752 2.91721 2.09794 2.09203 2.08724 2.08460 2.08921 2.09127 2.09121 2.68529 2.68235 2.65730 2.66832 2.06711 2.66258 2.06491 2.65761 2.06628 1.89221 2.08784 1.94158 1.96745 1.97416 1.98213 1.98561 1.96864 1.94261 1.90168 1.93161 1.91499 1.90296 1.86851 1.93525 1.94176 1.88972 1.90147 1.92493 1.86970 1.94857 1.88909 1.96244 1.90994 1.89529 1.85580 1.93040 1.89819 1.90992 1.91202 1.93194 1.88038 1.93305 1.90956 1.89655 1.93204 1.91114 1.88041 1.92065 1.93017 1.90737 1.93009 1.90718 1.86743 1.95827 1.88284 1.95956 1.90668 1.89240 1.86111 1.95340 1.96279 1.90645 1.88030 1.88791 1.86972 1.98459 1.93586 1.88133 1.91036 1.89039 1.85609 1.93526 1.95258 1.81478 1.96087 1.91237 1.88116 1.98546 1.92010 1.88519 1.90514 1.91184 1.85126 1.96864 1.90416 1.89469 1.91132 1.92150 1.86027 1.93606 1.92328 1.83119 1.94830 1.89445 1.92691 1.94547 1.94018 1.93690 1.88088 1.88004 1.87748 2.04154 2.17722 2.06426 2.08648 2.07113 2.12557 2.10732 2.08857 2.08660 2.06563 2.10132 2.11619 2.08068 2.09780 2.10461 2.07281 2.08755 2.12282 0.96809 -1.23592 3.02189 -1.81313 0.35346 2.42770 -2.75092 0.41080 1.02974 -3.13941 -1.08935 -3.01465 -0.90061 1.14945 -1.03070 1.08841 3.13854 3.01729 -1.14678 0.90334 1.38882 -2.79117 -0.74648 -2.67270 -0.56950 1.47519 -1.36779 2.81440 0.76879 2.63180 0.53080 -1.51480 2.47862 -1.68500 0.38840 -1.51259 0.60697 2.68037 -1.32379 0.83812 2.86348 2.66916 -1.45212 0.57325 -0.98424 1.11622 -3.11707 -3.09047 -0.99001 1.05989 1.15148 -3.03125 -0.98135 0.99169 3.12614 -1.10825 -1.15094 0.98351 3.03230 3.08474 -1.06400 0.98480 3.10634 -1.08973 0.93210 1.01539 3.10250 -1.15885 -1.00348 1.08364 3.10547 0.93913 3.07670 -1.15515 -1.15304 0.98452 3.03586 3.05901 -1.08662 0.96472 -0.94572 -3.08332 1.14869 -3.06699 1.07859 -0.97259 1.14552 -0.99209 -3.04327 2.96157 -1.12222 0.96829 0.79513 2.99453 -1.19815 -1.22055 0.97885 3.06935 -1.11209 1.03142 3.04473 2.99543 -1.14425 0.86906 0.97869 3.12220 -1.14767 1.10092 -1.05135 3.10410 -1.08906 3.04186 0.91412 3.08557 0.93330 -1.19444 3.13408 -1.02099 0.99974 0.98239 3.11050 -1.15195 -1.03758 1.09053 3.11126 3.13843 1.03958 -1.04921 1.01436 -1.08449 3.10991 -1.02554 -3.12439 1.07001 0.01906 -3.12529 -3.14131 -0.00248 3.13316 0.03191 0.01193 -3.08932 3.13030 -0.00145 -0.00856 -3.14031 -0.01011 -3.13738 3.09119 -0.03608 -3.13552 0.01056 -0.00385 -3.14096 -3.13846 -0.00139 -0.01125 3.12582 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00002 -0.00001 0.00003 0.00004 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00005 -0.00004 0.00006 -0.00006 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 -0.00004 0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00004 0.00002 0.00006 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00005 -0.00038 -0.00041 -0.00045 -0.00014 -0.00020 -0.00022 0.00006 0.00014 0.00003 0.00005 0.00005 0.00024 0.00027 0.00027 -0.00005 -0.00007 -0.00007 -0.00031 -0.00034 -0.00033 0.00089 0.00083 0.00083 0.00110 0.00103 0.00103 0.00036 0.00029 0.00030 -0.00036 -0.00043 -0.00042 0.00028 0.00016 0.00018 0.00095 0.00083 0.00084 0.00075 0.00062 0.00064 0.00006 -0.00007 -0.00005 0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 -0.00037 -0.00023 -0.00036 -0.00032 -0.00018 -0.00031 -0.00025 -0.00012 -0.00024 -0.00006 -0.00002 -0.00003 -0.00006 -0.00002 -0.00003 -0.00006 -0.00002 -0.00003 0.00006 0.00002 0.00004 0.00006 0.00002 0.00003 0.00005 0.00001 0.00002 -0.00013 -0.00013 -0.00019 -0.00013 -0.00013 -0.00019 -0.00001 -0.00001 -0.00007 -0.00019 -0.00023 -0.00021 -0.00011 -0.00015 -0.00014 -0.00007 -0.00011 -0.00010 0.00012 0.00014 0.00019 0.00007 0.00009 0.00015 0.00021 0.00023 0.00028 -0.00030 -0.00028 -0.00026 -0.00025 -0.00023 -0.00021 -0.00031 -0.00029 -0.00026 -0.00011 -0.00011 -0.00011 -0.00015 -0.00015 -0.00015 -0.00016 -0.00016 -0.00016 0.00001 0.00008 -0.00006 0.00000 -0.00007 -0.00003 0.00002 0.00006 0.00005 0.00003 -0.00001 -0.00004 -0.00002 0.00003 -0.00006 -0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00006 0.00001 0.00001 -0.00004 3.43020 3.44313 2.78882 1.87524 2.81125 2.63990 2.80660 2.80937 2.80108 2.81055 2.79866 2.81349 2.91448 2.08920 2.12409 2.91504 2.12205 2.08932 2.92248 2.08989 2.11543 2.92065 2.09235 2.09264 2.92055 2.09231 2.09263 2.09115 2.09760 2.08755 2.10785 2.92735 2.10661 2.09119 2.92008 2.11403 2.09334 2.90127 2.08884 2.91837 2.09578 2.09752 2.91724 2.09794 2.09203 2.08725 2.08459 2.08921 2.09128 2.09121 2.68528 2.68234 2.65730 2.66830 2.06711 2.66258 2.06493 2.65763 2.06629 1.89215 2.08786 1.94160 1.96760 1.97422 1.98233 1.98578 1.96889 1.94259 1.90168 1.93160 1.91502 1.90296 1.86851 1.93525 1.94175 1.88973 1.90145 1.92494 1.86971 1.94865 1.88905 1.96250 1.90987 1.89526 1.85579 1.93042 1.89818 1.90990 1.91201 1.93196 1.88038 1.93304 1.90956 1.89654 1.93205 1.91113 1.88042 1.92066 1.93019 1.90735 1.93010 1.90716 1.86742 1.95834 1.88293 1.95956 1.90665 1.89231 1.86106 1.95353 1.96282 1.90648 1.88012 1.88791 1.86970 1.98462 1.93585 1.88138 1.91026 1.89044 1.85608 1.93532 1.95254 1.81486 1.96089 1.91225 1.88118 1.98546 1.92007 1.88517 1.90513 1.91188 1.85129 1.96866 1.90418 1.89465 1.91132 1.92148 1.86030 1.93602 1.92331 1.83124 1.94827 1.89452 1.92685 1.94545 1.94019 1.93689 1.88089 1.88005 1.87748 2.04157 2.17718 2.06426 2.08650 2.07115 2.12554 2.10733 2.08853 2.08662 2.06569 2.10129 2.11617 2.08069 2.09779 2.10461 2.07283 2.08758 2.12277 0.96771 -1.23633 3.02143 -1.81327 0.35326 2.42747 -2.75086 0.41095 1.02977 -3.13936 -1.08930 -3.01440 -0.90034 1.14972 -1.03075 1.08834 3.13847 3.01698 -1.14712 0.90301 1.38971 -2.79035 -0.74565 -2.67160 -0.56847 1.47622 -1.36744 2.81469 0.76909 2.63143 0.53037 -1.51523 2.47891 -1.68484 0.38857 -1.51164 0.60780 2.68122 -1.32305 0.83874 2.86412 2.66922 -1.45219 0.57320 -0.98420 1.11626 -3.11705 -3.09044 -0.98999 1.05989 1.15149 -3.03124 -0.98136 0.99168 3.12614 -1.10825 -1.15093 0.98353 3.03233 3.08475 -1.06398 0.98482 3.10597 -1.08996 0.93175 1.01507 3.10232 -1.15916 -1.00373 1.08352 3.10523 0.93907 3.07667 -1.15518 -1.15310 0.98450 3.03583 3.05895 -1.08664 0.96469 -0.94565 -3.08330 1.14873 -3.06693 1.07861 -0.97255 1.14556 -0.99209 -3.04324 2.96144 -1.12235 0.96810 0.79501 2.99440 -1.19834 -1.22056 0.97884 3.06928 -1.11228 1.03119 3.04452 2.99531 -1.14440 0.86893 0.97862 3.12209 -1.14777 1.10104 -1.05120 3.10429 -1.08898 3.04195 0.91426 3.08577 0.93353 -1.19416 3.13378 -1.02127 0.99948 0.98214 3.11027 -1.15216 -1.03789 1.09025 3.11100 3.13832 1.03947 -1.04932 1.01421 -1.08464 3.10976 -1.02571 -3.12455 1.06984 0.01907 -3.12522 -3.14138 -0.00248 3.13309 0.03188 0.01195 -3.08926 3.13035 -0.00142 -0.00857 -3.14034 -0.01013 -3.13735 3.09113 -0.03610 -3.13556 0.01057 -0.00387 -3.14093 -3.13840 -0.00138 -0.01123 3.12578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.003502 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.484313e-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 R52 R53 R54 R55 R56 R57 R58 R59 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 23 23 24 24 25 25 22 26 16 55 19 21 7 8 9 13 14 15 10 27 28 11 29 30 13 31 32 12 33 34 12 35 36 37 38 39 40 16 41 42 17 43 44 19 45 18 46 47 20 48 49 50 51 52 53 54 22 23 24 25 56 26 57 26 58 1.8152 1.822 1.4758 0.9923 1.4876 1.397 1.4852 1.4867 1.4823 1.4873 1.4811 1.4889 1.5423 1.1056 1.124 1.5426 1.1229 1.1056 1.5465 1.1059 1.1194 1.5455 1.1072 1.1074 1.5455 1.1072 1.1074 1.1066 1.11 1.1047 1.1154 1.549 1.1148 1.1066 1.5452 1.1187 1.1077 1.5353 1.1054 1.5443 1.109 1.11 1.5437 1.1102 1.1071 1.1045 1.1031 1.1056 1.1067 1.1066 1.421 1.4194 1.4062 1.412 1.0939 1.409 1.0927 1.4063 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 16 19 7 7 8 13 13 14 5 5 5 10 10 27 5 5 5 11 11 29 5 5 5 13 13 31 7 7 7 12 12 33 8 8 8 12 12 35 10 10 10 11 11 37 6 6 6 9 9 39 6 6 6 16 16 41 6 6 6 17 17 43 3 3 3 14 14 19 15 15 15 18 18 46 17 17 17 20 20 48 4 4 4 16 16 50 18 18 18 52 52 53 4 4 22 1 1 21 21 21 25 22 22 26 23 23 26 2 2 24 3 4 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 55 21 8 9 9 14 15 15 10 27 28 27 28 28 11 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 9 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 14 19 45 19 45 45 18 46 47 46 47 47 20 48 49 48 49 49 16 50 51 50 51 51 52 53 54 53 54 54 22 23 23 21 24 24 25 56 56 26 57 57 26 58 58 24 25 25 108.4154 119.6243 111.2444 112.7267 113.111 113.5677 113.7672 112.7947 111.3033 108.9584 110.6728 109.7208 109.0316 107.0579 110.8816 111.2546 108.2729 108.946 110.2905 107.126 111.645 108.237 112.4395 109.4314 108.5919 106.3295 110.6038 108.7582 109.4303 109.5507 110.6922 107.7378 110.7554 109.4098 108.6642 110.6978 109.5 107.7395 110.0452 110.5907 109.2842 110.5861 109.2732 106.9959 112.2004 107.8786 112.2743 109.2449 108.4263 106.634 111.9217 112.4596 109.2316 107.7331 108.1691 107.127 113.7088 110.9164 107.7921 109.4558 108.3116 106.346 110.8824 111.8745 103.979 112.3497 109.571 107.7825 113.7587 110.0138 108.0137 109.1563 109.5405 106.0692 112.795 109.1001 108.5578 109.5107 110.0936 106.5858 110.9283 110.196 104.9196 111.6294 108.5441 110.4038 111.4672 111.1639 110.9763 107.7668 107.7182 107.5715 116.9715 124.7458 118.2731 119.5464 118.6669 121.7865 120.7403 119.6662 119.5535 118.3517 120.3971 121.2488 119.2144 120.1953 120.5851 118.7633 119.6076 121.6286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 55 55 55 21 21 21 19 19 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 6 6 6 41 41 41 42 42 42 6 6 6 43 43 43 44 44 44 3 3 3 14 14 14 45 45 45 15 15 15 46 46 46 47 47 47 17 17 17 48 48 48 49 49 49 4 4 23 23 4 4 22 22 1 1 21 21 21 21 56 56 22 22 57 57 23 23 58 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 16 16 16 19 19 19 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 14 19 45 16 50 51 22 23 10 27 28 10 27 28 11 29 30 11 29 30 13 31 32 13 31 32 9 39 40 9 39 40 16 41 42 16 41 42 17 43 44 17 43 44 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 12 35 36 6 39 40 6 39 40 6 39 40 11 37 38 11 37 38 11 37 38 10 37 38 10 37 38 10 37 38 3 19 45 3 19 45 3 19 45 18 46 47 18 46 47 18 46 47 4 50 51 4 50 51 4 50 51 20 48 49 20 48 49 20 48 49 52 53 54 52 53 54 52 53 54 1 24 1 24 25 56 25 56 26 57 26 57 26 58 26 58 2 25 2 25 2 24 2 55.4674 -70.813 173.1413 -103.8849 20.2516 139.0969 -157.6162 23.5372 58.9996 -179.875 -62.4152 -172.7265 -51.6011 65.8586 -59.055 62.3614 179.8248 172.8779 -65.7057 51.7577 79.5734 -159.9225 -42.7702 -153.1344 -32.6302 84.522 -78.3688 161.253 44.0486 150.7908 30.4126 -86.7918 142.0147 -96.5434 22.2536 -86.6649 34.777 153.574 -75.8478 48.0205 164.0654 152.9315 -83.2003 32.8446 -56.3925 63.9549 -178.5947 -177.0708 -56.7234 60.727 65.9747 -173.6779 -56.2274 56.8199 179.1146 -63.4983 -65.9439 56.3508 173.7379 176.7428 -60.9625 56.4246 177.9802 -62.4368 53.4056 58.1774 177.7603 -66.3972 -57.495 62.088 177.9305 53.8084 176.2817 -66.1853 -66.0643 56.409 173.942 175.2681 -62.2586 55.2745 -54.1855 -176.6615 65.8148 -175.7254 61.7986 -55.7251 65.6332 -56.8427 -174.3664 169.6857 -64.2982 55.4787 45.5578 171.574 -68.6491 -69.9321 56.084 175.8609 -63.718 59.0959 174.4504 171.6253 -65.5608 49.7937 56.0748 178.8887 -65.7568 63.0783 -60.2377 177.8517 -62.3983 174.2857 52.3751 176.7899 53.4739 -68.4366 179.5696 -58.4985 57.2807 56.2868 178.2187 -66.0021 -59.449 62.4829 178.2621 179.8187 59.5636 -60.1152 58.1186 -62.1366 178.1847 -58.7592 -179.0143 61.3069 1.0921 -179.0661 -179.984 -0.1421 179.5166 1.828 0.6838 -177.0048 179.353 -0.083 -0.4903 -179.9263 -0.5791 -179.7586 177.1121 -2.0674 -179.6518 0.6053 -0.2208 -179.9638 -179.8205 -0.0797 -0.6443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 371.1321999999997 AuxInfo=1/0/N:20,18,17,12,10,11,25,23,15,7,8,9,13,24,14,19,26,16,22,21,2,1,5,6,3,4/E:(5,6)(10,11)/CRV:7.3,8.3,14.3,17.3,19.3,20.3/rA:58ClClOONNCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s8;s10s11;s6s9;s6;s6;s3s14;s15;s17;s4s16;s18;s4;s1s21;s21;s22;s23;s2s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1963557 0.0991406 0.0701145 -13.97707 -9.98469 -9.96904 -9.96580 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0.01205 -0.00945 -0.00355 -0.00734 0.00078 0.01082 0.00488 -0.05804 0.08956 0.04146 0.01841 -0.02268 0.00997 -0.00871 0.00407 -0.04622 0.02750 0.08012 -0.04418 0.03276 -0.06116 0.07830 -0.00345 -0.00344 0.01604 0.00143 0.01421 0.00822 -0.02888 0.00312 -0.07238 -0.02181 0.01798 -0.02466 0.01326 -0.00962 -0.00680 -0.00554 0.00030 0.02039 -0.02363 0.03972 -0.00077 0.00389 -0.01099 -0.01814 0.00763 0.00629 0.00017 0.00154 -0.00645 -0.20293 0.09614 -0.16078 0.17797 -0.01590 -0.09139 -0.03230 -0.01107 -0.05630 0.03161 -0.07667 0.28205 -0.35887 0.31945 0.33468 0.03899 0.12865 -0.08100 -0.01216 0.20364 0.18666 0.16512 -0.03847 -0.01168 0.25891 0.07495 -0.06209 -0.04950 0.02618 0.00135 -0.25592 -0.01080 -0.27960 0.02371 -0.05946 0.09062 0.18038 0.25974 -0.05303 0.23482 -0.05387 -0.05257 0.12139 0.03982 -0.13365 -0.04612 -0.07841 0.10080 -0.06394 -0.11258 0.11781 0.11287 0.22750 -0.31713 0.11661 -0.17470 -0.82202 -0.16585 0.26915 -1.03496 -0.11757 0.11583 -0.43893 0.07880 0.08377 0.11432 0.05337 0.46082 -0.33872 -0.89684 0.53887 1.34923 0.81627 0.96215 -0.05683 -1.86754 -0.88352 0.35248 0.59338 -0.40159 0.18992 0.10818 -0.08081 0.64539 0.22452 -0.37403 0.33853 0.00843 -0.22541 -0.28491 -0.46553 0.49075 0.44147 0.09328 0.22676 -0.50132 0.36683 -0.34300 0.05224 -0.32428 0.36216 0.33588 0.25831 0.24895 0.09460 -0.06512 0.45871 -0.03339 -0.07232 -0.01003 0.74636 -0.46236 2.05986 -0.79739 2.02917 0.58929 1.19429 -0.53907 -0.80342 0.73625 -0.01431 -0.62657 -0.21921 0.39490 0.24539 -0.12129 0.37293 0.22721 0.41257 -1.13506 0.04174 -0.20999 0.00425 0.10312 0.07001 0.03635 0.08606 0.06171 0.07213 -0.26208 0.06622 -0.19747 0.14955 0.43604 -0.47394 -0.64538 -0.13454 -0.39010 1.03025 -1.49520 0.62593 0.43645 0.55366 0.75128 -0.30447 0.44409 1.11400 0.31889 0.31688 0.31890 -0.08690 0.53127 0.62096 -0.03600 0.54872 -0.50555 0.16924 0.10318 0.37491 0.41446 0.22795 0.88227 1.40098 0.45358 0.70476 -0.84729 0.75610 -0.47985 -1.25110 -0.56700 0.42587 -0.15910 -0.39169 -1.87577 0.31646 1.34723 1.41783 -1.10743 0.14663 1.03656 1.82853 0.17370 0.11217 -0.00509 -0.22406 -0.59468 0.00532 -0.00624 0.05029 0.09929 -0.04164 -0.04869 -0.23992 0.09383 -0.07719 0.02959 0.01223 -0.11963 0.04269 0.04338 -0.08345 0.00349 0.00183 0.02011 0.00142 -0.04854 0.02246 -0.00449 -0.00048 0.00728 0.00280 0.00673 -0.01038 -0.07058 0.00594 -0.00089 0.01356 -0.07273 -0.04813 0.02111 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.2453 1.2812 -1.0876 1.6984 -174.7599 -175.4997 -175.5086 3.0462 -3.1180 2.1905 0.4962 -0.2436 -0.2525 3.0462 -3.1180 2.1905 32.8118 186.6352 -259.1112 -38.1162 60.3187 -102.1238 -18.1239 64.4342 -100.8938 8.3928 -7479.3665 -7602.2722 -5255.0924 613.6958 -2119.7361 600.6106 1872.4669 -2225.1900 1992.2423 -2676.9476 -2144.1980 -2251.9017 668.3345 -842.6265 248.4984 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 0 0 0 0 0 0 0 0 371.1321999999997 AuxInfo=1/0/N:20,18,17,12,10,11,25,23,15,7,8,9,13,24,14,19,26,16,22,21,2,1,5,6,3,4/E:(5,6)(10,11)/CRV:7.3,8.3,14.3,17.3,19.3,20.3/rA:58ClClOONNCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s8;s10s11;s6s9;s6;s6;s3s14;s15;s17;s4s16;s18;s4;s1s21;s21;s22;s23;s2s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1879854 0.0882817 0.0652139 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= 316 316 316 317 318 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 26106 NPrTT= 127900 LenC2= 21020 LenP2D= 61698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.88D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 312 312 312 312 313 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1959.23239118771 -1959.36529581867 -0.132904630955 -1959.73249241463 -0.367196595962 -1959.72594039041 0.006552024219 -1959.75769218142 -0.031751791008 -1959.76088147891 -0.003189297495 -1959.76097709447 -0.000095615557 -1959.76099872770 -0.000021633227 -1959.76093915449 0.000059573209 -1959.76094885927 -0.000009704778 -1959.76094595440 0.000002904870 -1959.76095011717 -0.000004162775 -1959.76095019429 -0.000000077112 -1959.76095019586 -0.000000001576 -1959.76095019630 -0.000000000439 -1959.76095019628 0.000000000021 -1959.76095019625 0.000000000027 -1959.76095020 17 1.952792395585e+03 -1.017935989832e+04 3.480531885441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 402653184 MDV= 402416219 LenX= 402416219 LenY= 402300178 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. -9.65275289e-02 5.04048587e-01 -4.27910542e-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 51 52 53 54 55 56 57 58 17 17 8 8 7 7 6 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 1 1 1 1 1 1 1 1 1 1 -0.039465842 -0.012912927 -0.016558993 0.020290847 -0.030213307 0.031665921 0.021629697 0.007359111 0.021893739 -0.002418506 0.003253443 -0.003158438 0.013793507 -0.014130541 -0.007441749 -0.013886883 0.008007118 0.014004024 -0.006772649 0.009275412 0.008529443 -0.009868735 0.008023914 0.006827463 -0.011902370 0.004954728 0.010373189 -0.002497650 0.004175222 -0.004524374 -0.000407167 -0.003278567 0.005176843 -0.005222218 -0.002804618 -0.001384465 0.010678284 0.000842216 -0.010057516 0.000579290 -0.002097161 -0.012703551 0.003201248 -0.003074769 -0.003982292 -0.001540346 0.004977015 -0.008287274 0.001264739 0.001846686 0.003073052 0.000906101 -0.004528619 -0.000195856 -0.013116763 0.007614299 -0.021988564 0.003406708 0.000059124 -0.004090157 -0.006403765 -0.008084944 0.003605850 0.033247679 0.006163772 0.014955365 0.005588970 0.007094179 -0.003616740 -0.000979637 -0.004526503 0.002531731 0.007359308 0.000945056 0.003003831 -0.010290283 0.016352315 -0.016845470 0.000664583 -0.002388972 0.000430497 0.004079717 -0.004139829 -0.000822853 0.002555085 -0.001732897 -0.003800716 -0.000195206 -0.000252783 -0.004790968 -0.007830265 0.001154952 -0.004435153 -0.001505459 0.000555623 -0.003227343 0.001631132 -0.000100819 0.000991789 0.000374178 -0.000174040 -0.002613986 0.001025844 -0.002154208 0.000653537 0.001111871 0.001299434 -0.000941402 -0.001324674 -0.000376238 -0.000065190 0.002565434 -0.000490172 -0.001005237 0.003135338 -0.004184319 0.003683770 0.000604944 -0.001141499 0.002827629 0.000390713 0.003932539 -0.001408471 0.002370801 0.004664387 -0.003370941 -0.002884840 -0.001798180 0.003809285 -0.001797891 -0.001939094 -0.001575069 -0.008249226 -0.007869736 -0.000927685 0.001157418 0.001339938 -0.000102874 0.000473549 0.001957728 -0.000194769 0.000604871 0.001989425 0.001288521 -0.001160538 0.001352878 0.000804231 0.002673030 0.001948767 -0.000611330 0.007123505 0.007702477 0.003482863 0.005112846 -0.000843838 -0.004680683 -0.001604733 0.006972914 0.000468518 -0.005596087 -0.003691305 -0.001989569 -0.003474435 -0.005649090 0.005553777 0.000018875 -0.000653907 0.000711611 -0.000223515 -0.000432105 0.000200829 0.000999570 -0.000149686 0.000852370 0.039465842 0.008144890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1959.78658571267 -1959.78661407015 -0.000028357481 -1959.78661347756 0.000000592591 -1959.78661431990 -0.000000842344 -1959.78661433308 -0.000000013180 -1959.78661434224 -0.000000009160 -1959.78661434263 -0.000000000391 -1959.78661434267 -0.000000000036 -1959.78661434 8 1.951857495660e+03 -1.001804956907e+04 3.400372778441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 402653184 MDV= 402416219 LenX= 402416219 LenY= 402300178 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.711997 -100.708687 -18.808031 -18.772726 -13.993152 -13.978256 -9.991640 -9.979580 -9.975976 -9.962797 -9.961128 -9.937328 -9.932702 -9.929375 -9.925733 -9.922106 -9.913683 -9.909543 -9.906840 -9.906115 -9.893078 -9.889769 -9.884964 -9.884735 -9.882467 -9.882082 -9.190784 -9.187671 -7.016866 -7.013547 -7.002824 -7.002172 -6.999590 -6.999355 -0.985072 -0.938983 -0.842547 -0.828692 -0.827818 -0.794694 -0.758779 -0.721034 -0.716690 -0.708120 -0.693204 -0.674058 -0.670294 -0.661817 -0.645347 -0.614213 -0.582375 -0.576214 -0.564875 -0.552415 -0.545336 -0.536909 -0.525253 -0.503166 -0.491211 -0.482286 -0.466150 -0.456217 -0.445405 -0.442890 -0.433457 -0.432017 -0.421761 -0.407888 -0.404384 -0.400566 -0.397294 -0.394996 -0.389750 -0.384696 -0.377374 -0.372765 -0.368728 -0.365119 -0.362580 -0.356405 -0.349217 -0.347612 -0.343975 -0.339582 -0.328386 -0.327446 -0.322861 -0.320565 -0.311077 -0.305226 -0.299939 -0.293810 -0.293182 -0.288696 -0.285409 -0.282480 -0.279245 -0.276572 -0.273946 -0.272335 -0.265903 -0.263472 -0.261477 -0.241324 -0.235116 -0.205693 -0.166986 -0.155245 -0.062857 -0.049701 -0.040485 -0.004722 0.022191 0.047388 0.073000 0.074326 0.077063 0.081591 0.083130 0.090588 0.098367 0.100185 0.105980 0.108588 0.111707 0.112771 0.116520 0.119086 0.122512 0.129136 0.131117 0.138954 0.140311 0.143178 0.147240 0.150392 0.152300 0.154556 0.161623 0.164094 0.168726 0.172251 0.174368 0.175999 0.182102 0.187092 0.187909 0.189837 0.191208 0.196894 0.198958 0.204361 0.207005 0.208279 0.211771 0.215298 0.218792 0.222102 0.224190 0.233798 0.236648 0.241339 0.245799 0.250176 0.254434 0.257726 0.261069 0.264970 0.274095 0.276396 0.285236 0.287778 0.293404 0.303779 0.305524 0.309551 0.313121 0.322933 0.327027 0.331885 0.335023 0.337283 0.338342 0.343299 0.349101 0.354725 0.356977 0.363299 0.364762 0.368214 0.373488 0.379928 0.380908 0.384817 0.388319 0.391891 0.394257 0.400760 0.403370 0.413490 0.417442 0.423473 0.429323 0.435615 0.437585 0.443880 0.449548 0.457429 0.461978 0.469106 0.475894 0.489815 0.493910 0.496066 0.504046 0.507771 0.511428 0.523066 0.541525 0.548700 0.557587 0.564017 0.573460 0.584396 0.594055 0.599431 0.603396 0.623107 0.633579 0.650094 0.666837 0.681600 0.695386 0.701387 0.719586 0.726102 0.738485 0.753241 0.780208 0.792463 0.796998 0.802293 0.831750 0.846859 0.851335 0.862028 0.871666 0.874225 0.883835 0.893786 0.906073 0.908092 0.916297 0.930788 0.937097 0.949337 0.955080 0.960711 0.971123 0.974464 0.979390 0.996458 1.008070 1.014908 1.019307 1.025780 1.028229 1.038186 1.058045 1.066730 1.079227 1.087300 1.091305 1.098554 1.110777 1.112010 1.125168 1.128162 1.143303 1.149163 1.153309 1.160947 1.171197 1.176436 1.182274 1.187514 1.208392 1.220981 1.236295 1.261104 1.266760 1.279934 1.298043 1.312464 1.336578 1.362341 1.385222 1.411555 1.425442 1.436893 1.438738 1.480263 1.554851 1.628284 1.716354 1.808883 5.866169 5.877207 5.900648 5.902279 5.909885 5.954529 8.763991 8.853203 22.233185 22.464793 22.486347 22.489922 22.503975 22.554312 22.556508 22.586180 22.594183 22.610053 22.616630 22.618448 22.638276 22.652492 22.667820 22.672368 22.676119 22.682452 22.683180 22.755510 31.548558 31.567701 41.497557 41.556271 217.657875 217.763964 137.016916 137.016901 29.116172 29.118416 22.049514 22.049169 15.956544 15.955454 15.956579 15.959126 15.957443 15.954176 15.954894 15.954520 15.957138 15.958456 15.957673 15.958251 15.957375 15.958428 15.957813 15.958851 15.958768 15.957530 15.957690 15.957736 21.398436 21.398126 20.478924 20.478984 20.497805 20.498281 20.497721 20.497618 2.497543 2.549495 1.706805 1.806427 1.797452 2.582874 2.401952 1.582836 1.410791 1.538662 1.953219 1.897505 1.478353 1.480571 1.667790 1.592380 1.546300 1.466277 1.695720 1.426451 1.611464 1.563311 1.338653 1.359609 1.499293 1.201386 1.370813 1.402956 1.305345 1.440199 1.481802 1.114291 1.359141 1.219340 1.180901 1.460587 1.099172 1.183152 1.111404 1.251848 1.107943 1.246835 1.199680 1.228202 1.615639 1.650071 1.310235 1.521189 1.309823 1.274361 1.225712 1.480226 1.290373 1.275325 1.350773 1.957840 1.932180 1.148204 1.309417 1.426652 1.490109 1.264871 1.423457 2.338244 1.252348 2.209981 2.085703 1.475603 1.404051 1.837959 2.012484 1.994147 1.724738 1.662876 1.485228 1.760601 2.660971 2.678071 1.995752 1.807279 1.306496 1.039987 1.313610 1.465290 1.552194 1.407469 1.241898 1.292928 1.261513 1.245754 1.123332 1.266240 1.259737 1.216914 1.240938 1.185283 1.231214 1.360600 1.380974 1.433739 1.330842 1.313032 1.473861 1.550459 1.274334 1.147425 1.426129 1.069199 1.320971 1.518249 1.078518 1.301936 1.354731 1.327330 1.369030 1.275644 1.533596 1.369944 1.373915 1.324106 1.353438 1.377156 1.448720 1.349922 1.426032 1.558088 1.655508 1.368026 1.612836 1.420338 1.553513 1.511900 1.732132 1.363766 1.262529 1.340580 1.446046 1.505212 1.531961 1.537289 1.377817 1.510228 1.598281 1.418227 1.574302 1.761443 1.631057 1.818047 1.742626 1.762537 1.706406 1.691216 1.946214 1.737785 1.957301 1.690172 1.926699 1.752457 2.052756 2.196609 1.801066 1.735992 1.922532 2.289887 2.070854 2.133021 2.133914 2.107287 2.189086 2.022222 2.162854 2.082134 2.068334 2.132135 2.113009 2.363872 2.225804 2.226312 2.022536 2.341734 2.253966 2.064323 2.052581 2.179012 2.199378 2.094580 2.854297 2.052015 2.110291 2.185968 2.633603 2.182991 1.809271 1.976128 2.410522 2.786490 3.138095 2.474002 3.125950 2.434574 2.420571 2.257662 2.400968 2.522237 2.798793 2.504612 2.473733 2.718517 2.739384 2.689841 2.781059 2.923038 2.739353 2.880899 2.805872 2.790779 2.733708 2.898078 2.922376 2.893248 3.016721 2.943894 2.948765 2.934987 2.944245 3.005055 2.979514 2.948244 2.976444 2.997189 3.079640 2.957388 2.955659 2.727773 2.690334 2.810178 2.612777 2.595656 3.348132 2.715987 2.872072 2.696907 2.685011 2.708616 2.685940 2.689545 2.871126 2.855580 2.777057 3.015316 2.729634 2.760945 2.708222 2.734141 2.829685 2.821656 2.824169 2.894299 2.841623 2.915377 3.017252 2.905244 3.029612 2.822241 2.879056 3.064389 3.043860 3.032985 4.106624 3.803160 4.743674 5.424394 16.518944 16.516379 16.536963 16.546191 16.550817 16.543090 34.833235 34.894341 57.407702 57.411886 57.408638 57.406337 57.414024 57.405647 57.404737 57.406716 57.412627 57.399211 57.397080 57.393349 57.384222 57.390219 57.397018 57.376914 57.378773 57.388372 57.376256 57.383581 80.071957 80.071803 105.848828 105.840750 561.871368 561.988600 1.951857495660D+03 PT16011.400S 2017-11-19T22:33:39.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74382 1.22403 0.97461 1.00938 1.09176 0.92260 1.78648 1.80252 1.79971 0.22789 0.22688 0.22724 0.72422 0.92555 0.88823 0.59964 0.91871 0.88155 0.74381 1.22405 0.97426 1.01006 1.08669 0.92481 1.79964 1.79534 1.79412 0.22727 0.22758 0.22789 0.88737 0.83312 0.81536 0.87610 0.78620 0.77351 1.13227 0.85953 0.94136 0.89544 1.21838 1.22409 1.02682 0.46008 0.41951 0.25459 1.13226 0.85937 0.93932 0.90616 1.19510 1.09133 1.17111 0.37529 0.27106 0.32692 1.15951 0.83073 0.83522 0.79904 1.02137 0.98448 0.97096 0.21619 0.15757 0.11607 1.15949 0.83077 0.83253 0.79949 1.00326 0.91829 1.06118 0.19258 0.08098 0.24755 1.17436 0.81417 0.73260 0.62886 0.89165 0.93243 0.79721 0.11965 0.19570 0.09257 1.17436 0.81419 0.73280 0.63092 0.90216 0.80652 0.91353 0.11363 0.08837 0.18130 1.17434 0.81408 0.73197 0.65615 0.81914 0.86955 0.94061 0.07558 0.07020 0.21702 1.17428 0.81422 0.72409 0.61977 0.87303 0.87634 0.91604 0.12092 0.09907 0.18026 1.17427 0.81421 0.72325 0.62159 0.87334 0.91520 0.87749 0.10460 0.17322 0.12419 1.17428 0.81427 0.72462 0.60524 0.91528 0.87673 0.87198 0.21325 0.11616 0.08861 1.17439 0.81408 0.73614 0.62373 0.81157 0.86802 0.93494 0.10553 0.06279 0.23611 1.17433 0.81413 0.73132 0.66269 0.85423 0.94393 0.83814 0.06381 0.18259 0.15008 1.17437 0.81414 0.73224 0.64290 0.93486 0.78208 0.90255 0.19698 0.05969 0.12673 1.17447 0.81398 0.75292 0.51242 0.85487 0.92316 0.76673 0.06382 0.18087 0.05593 1.17430 0.81419 0.72621 0.61607 0.88725 0.91117 0.86200 0.14732 0.18854 0.05052 1.17428 0.81430 0.72608 0.58882 0.87767 0.92198 0.86204 0.13840 0.18778 0.04304 1.17440 0.81404 0.74846 0.63334 0.93447 0.75343 0.90815 0.17630 0.05238 0.16145 1.17423 0.81434 0.72627 0.67638 0.91959 0.91683 0.88317 0.22814 0.21945 0.14606 1.17436 0.81396 0.77520 0.21333 0.90073 0.85703 0.81118 -0.03933 -0.09104 0.08630 1.17429 0.81391 0.74217 0.67800 0.81471 0.92197 0.88680 0.02030 0.12596 0.17592 1.17428 0.81412 0.74898 0.50441 0.88171 0.92614 0.84837 0.07395 0.18756 0.16205 1.17433 0.81403 0.75004 0.50592 0.88616 0.91094 0.83978 0.02857 0.17287 0.11704 1.17434 0.81406 0.74981 0.53113 0.91472 0.87162 0.84535 0.17346 0.00446 0.16248 1.17433 0.81402 0.75063 0.61442 0.90625 0.87333 0.83033 0.04412 0.03772 0.11564 0.51675 0.28051 0.51452 0.30217 0.51473 0.31221 0.51522 0.27568 0.51088 0.23866 0.51460 0.29485 0.51176 0.28425 0.51547 0.29401 0.51525 0.29321 0.51194 0.28727 0.51651 0.27111 0.51452 0.29413 0.51613 0.27930 0.51337 0.27527 0.51293 0.25743 0.51038 0.26258 0.51607 0.28251 0.51494 0.28622 0.51102 0.25587 0.51492 0.29122 0.51385 0.29127 0.51544 0.29938 0.51114 0.27196 0.51557 0.24716 0.50670 0.25619 0.51546 0.26639 0.51521 0.27518 0.51498 0.27293 0.49089 0.15372 0.50870 0.18732 0.50877 0.21427 0.51240 0.22970 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 51 52 53 54 55 56 57 58 Cl Cl O O N N C 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 H H H H H H H H H H 0.025196 -0.007185 -0.432076 -0.267910 -0.091139 -0.126135 -0.379201 -0.357782 -0.368646 -0.398031 -0.401363 -0.400434 -0.367303 -0.415261 -0.366534 -0.099176 -0.377578 -0.334395 -0.356417 -0.704458 0.498274 -0.354023 -0.321579 -0.199670 -0.241420 -0.160791 0.202740 0.183309 0.173055 0.209093 0.250459 0.190552 0.203982 0.190519 0.191546 0.200790 0.212382 0.191347 0.204570 0.211364 0.229632 0.227042 0.201424 0.198839 0.233116 0.193861 0.194880 0.185175 0.216905 0.237265 0.237110 0.218150 0.209619 0.212086 0.355390 0.303983 0.276958 0.257898 0.00000 -13.97826 -9.99164 -9.97958 -9.97598 -9.96280 -9.96113 -9.93733 -9.93270 -9.92937 -9.92573 -9.92211 -9.91368 -9.90954 -9.90684 -9.90612 -9.89308 -9.88977 -9.88496 -9.88473 -9.88247 -9.88208 -9.19078 -9.18767 -7.01687 -7.01355 -7.00282 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0.21166 0.51065 0.23070 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 51 52 53 54 55 56 57 58 Cl Cl O O N N C 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 H H H H H H H H H H -0.024943 -0.051988 -0.443268 -0.275790 -0.078182 -0.126001 -0.351984 -0.367539 -0.353305 -0.397566 -0.389009 -0.398125 -0.374877 -0.418991 -0.367793 -0.088376 -0.362227 -0.332282 -0.337197 -0.691561 0.462873 -0.299106 -0.315405 -0.199163 -0.228663 -0.109238 0.198300 0.170598 0.167286 0.216884 0.232233 0.178371 0.203760 0.189213 0.191222 0.201475 0.212290 0.188621 0.205878 0.210305 0.227937 0.225349 0.202758 0.196357 0.223489 0.190856 0.193136 0.181615 0.212070 0.233122 0.245417 0.216129 0.206771 0.209538 0.352643 0.295963 0.281464 0.258656 0.00000 -2.98436392e-01 9.46306531e-01 -6.22840555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7585 2.4053 -1.5831 2.9777 -176.1057 -175.1463 -177.0965 5.7593 -2.9223 1.4717 0.0105 0.9699 -0.9804 5.7593 -2.9223 1.4717 -52.8125 203.9483 -252.8788 -60.8919 91.2036 -108.5683 -45.4678 68.2061 -110.1187 14.4814 -9361.6554 -7575.0417 -5089.1379 1102.6330 -2422.9394 938.5718 1693.4035 -2515.2960 1805.6872 -3017.4849 -2444.1710 -2259.8589 683.1157 -946.3030 358.7321 0 -1959.7866143 9.278E-9 1.148E-5 0.0077931,0.7210779,-0.728871,4.2818621,-2.1726866,1.0941425 C01[X(C20H32Cl2N2O2)] -0.2984364 0.9463065 -0.6228406 @ -0.000002103 -0.000001740 -0.000002048 -0.000009735 0.000000877 0.000001675 0.000014194 0.000002858 0.000004720 -0.000011931 0.000003976 0.000003131 -0.000016232 -0.000005204 -0.000021821 -0.000044861 0.000030870 0.000046023 -0.000002853 -0.000001501 -0.000004491 -0.000005239 0.000011177 0.000001432 0.000000108 0.000004694 0.000011289 0.000012377 0.000006795 -0.000005335 0.000012224 -0.000004599 0.000002761 -0.000010215 -0.000006719 -0.000006511 0.000061127 0.000020795 -0.000010039 -0.000016633 -0.000010768 -0.000048852 0.000022442 -0.000045886 -0.000003827 0.000010226 -0.000007348 0.000023967 -0.000002207 -0.000003410 -0.000001532 0.000000708 0.000002393 0.000009597 -0.000012435 0.000017978 0.000010516 0.000002785 0.000002732 -0.000005043 0.000016765 -0.000030897 0.000011135 0.000001206 0.000000775 0.000002323 -0.000011545 -0.000004414 0.000005353 0.000004091 0.000021113 0.000001519 -0.000008072 0.000004611 0.000000553 -0.000002390 -0.000015570 0.000003861 0.000002950 -0.000003338 -0.000002362 0.000005016 0.000000849 -0.000003010 0.000001959 0.000001011 -0.000007504 -0.000001049 -0.000000001 -0.000005201 -0.000005084 -0.000007486 -0.000000501 0.000002214 0.000006664 -0.000009119 0.000001705 0.000001183 -0.000002867 0.000002770 0.000000444 -0.000006451 -0.000001315 -0.000001331 -0.000007845 -0.000001786 0.000000118 -0.000007661 0.000002414 0.000002682 -0.000008171 0.000004278 0.000000315 -0.000006251 -0.000009595 -0.000003199 -0.000010128 -0.000011070 0.000000243 0.000000752 0.000002002 0.000002352 0.000011137 0.000001493 0.000003309 0.000000610 -0.000000752 -0.000002313 -0.000002327 0.000001918 0.000006348 0.000007311 -0.000008304 0.000004379 -0.000003740 -0.000001291 -0.000003041 -0.000002308 0.000001944 0.000002997 0.000005587 0.000002147 0.000000989 0.000002554 -0.000001271 0.000002231 0.000004825 0.000002927 -0.000001594 -0.000000689 0.000010328 -0.000002413 -0.000001469 0.000004733 0.000003308 0.000006688 0.000004086 0.000000939 0.000003364 0.000005378 0.000003054 0.000004413 -0.000010917 -0.000009684 0.000004171 -0.000000984 0.000002717 0.000000210 -0.000004830 -0.000005841 0.000000587 -0.000003818 0.000000523 0.000005042 371.1321999999997 AuxInfo=1/0/N:20,18,17,12,10,11,25,23,15,7,8,9,13,24,14,19,26,16,22,21,2,1,5,6,3,4/E:(5,6)(10,11)/CRV:7.3,8.3,14.3,17.3,19.3,20.3/rA:58ClClOONNCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s8;s10s11;s6s9;s6;s6;s3s14;s15;s17;s4s16;s18;s4;s1s21;s21;s22;s23;s2s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000211298 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H32Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.1321999999997 0 1 AuxInfo=1/0/N:20,18,17,12,10,11,25,23,15,7,8,9,13,24,14,19,26,16,22,21,2,1,5,6,3,4/E:(5,6)(10,11)/CRV:7.3,8.3,14.3,17.3,19.3,20.3/rA:58ClClOONNCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s8;s10s11;s6s9;s6;s6;s3s14;s15;s17;s4s16;s18;s4;s1s21;s21;s22;s23;s2s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1970.inp" -scrdir="/scratch/" chk=000211298-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 000211298 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 35 35 16 16 14 14 12 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 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 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 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 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| 0.000509 0.000090 0.070400 0.022655 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.596111e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2706.0326534588 340 776 340 108 108 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 58 58 58 1.00e+00 60 F C20H32Cl2N2O2 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 0 0 0 0 0 0 0 0 371.1321999999997 AuxInfo=1/0/N:20,18,17,12,10,11,25,23,15,7,8,9,13,24,14,19,26,16,22,21,2,1,5,6,3,4/E:(5,6)(10,11)/CRV:7.3,8.3,14.3,17.3,19.3,20.3/rA:58ClClOONNCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s8;s10s11;s6s9;s6;s6;s3s14;s15;s17;s4s16;s18;s4;s1s21;s21;s22;s23;s2s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1879854 0.0882817 0.0652139 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= 26106 NPrTT= 127900 LenC2= 21020 LenP2D= 61698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.88D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 312 312 312 313 313 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1959.29016191761 -1959.16466020665 0.125501710952 -1959.55486344760 -0.390203240942 -1957.05784153471 2.497021912888 -1959.65124761771 -2.593406083000 -1959.77495654002 -0.123708922309 -1959.78466328877 -0.009706748755 -1959.78651699906 -0.001853710290 -1959.78667481828 -0.000157819219 -1959.78669368474 -0.000018866457 -1959.78652230255 0.000171382184 -1959.78652962707 -0.000007324515 -1959.78652631256 0.000003314510 -1959.78653146219 -0.000005149635 -1959.78653158132 -0.000000119126 -1959.78653158261 -0.000000001286 -1959.78653158279 -0.000000000187 -1959.78653158277 0.000000000027 -1959.78653158 18 1.951857783238e+03 -1.001804998356e+04 3.400373015278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 402653184 MDV= 402415651 LenX= 402415651 LenY= 402299610 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652260 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= 680000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 4.31D+02 1.04D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 1.13D+02 2.78D+00. 174 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 8.08D-01 1.47D-01. 174 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 8.52D-04 3.63D-03. 86 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 1.27D-07 2.49D-05. 6 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 1.38D-11 2.29D-07. 2 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 3.29D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 790 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.432 3.412 272.682 -4.275 5.811 177.531 518.060 -3.679 450.091 -4.778 17.264 292.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15739.500S 2017-11-19T23:39:41.000+01:00 -100.71199 -100.70869 -18.80801 -18.77273 -13.99316 -13.97824 -9.99164 -9.97958 -9.97598 -9.96280 -9.96112 -9.93733 -9.93270 -9.92938 -9.92574 -9.92211 -9.91369 -9.90952 -9.90683 -9.90611 -9.89308 -9.88977 -9.88497 -9.88473 -9.88247 -9.88208 -9.19078 -9.18767 -7.01686 -7.01355 -7.00282 -7.00217 -6.99959 -6.99936 -0.98507 -0.93898 -0.84255 -0.82869 -0.82781 -0.79469 -0.75878 -0.72103 -0.71669 -0.70812 -0.69320 -0.67406 -0.67029 -0.66182 -0.64535 -0.61421 -0.58238 -0.57621 -0.56488 -0.55241 -0.54534 -0.53691 -0.52525 -0.50317 -0.49121 -0.48228 -0.46615 -0.45621 -0.44540 -0.44289 -0.43346 -0.43201 -0.42176 -0.40788 -0.40438 -0.40057 -0.39729 -0.39499 -0.38975 -0.38470 -0.37737 -0.37276 -0.36873 -0.36512 -0.36258 -0.35640 -0.34921 -0.34761 -0.34398 -0.33959 -0.32838 -0.32744 -0.32286 -0.32056 -0.31108 -0.30522 -0.29994 -0.29381 -0.29318 -0.28870 -0.28541 -0.28248 -0.27924 -0.27657 -0.27395 -0.27233 -0.26590 -0.26347 -0.26147 -0.24133 -0.23512 -0.20569 -0.16699 -0.15524 -0.06286 -0.04970 -0.04049 -0.00472 0.02220 0.04739 0.07301 0.07433 0.07707 0.08159 0.08314 0.09060 0.09837 0.10019 0.10598 0.10859 0.11171 0.11277 0.11652 0.11909 0.12252 0.12915 0.13112 0.13896 0.14031 0.14318 0.14724 0.15039 0.15230 0.15456 0.16162 0.16410 0.16872 0.17225 0.17437 0.17600 0.18210 0.18710 0.18791 0.18984 0.19121 0.19690 0.19896 0.20436 0.20701 0.20828 0.21178 0.21530 0.21879 0.22210 0.22419 0.23380 0.23664 0.24134 0.24580 0.25018 0.25443 0.25773 0.26107 0.26497 0.27409 0.27639 0.28524 0.28778 0.29341 0.30378 0.30552 0.30955 0.31314 0.32292 0.32703 0.33189 0.33503 0.33730 0.33834 0.34331 0.34912 0.35473 0.35698 0.36330 0.36477 0.36822 0.37349 0.37994 0.38090 0.38481 0.38833 0.39191 0.39426 0.40078 0.40336 0.41351 0.41744 0.42348 0.42932 0.43562 0.43760 0.44388 0.44955 0.45743 0.46198 0.46911 0.47590 0.48983 0.49391 0.49607 0.50406 0.50778 0.51143 0.52306 0.54153 0.54870 0.55759 0.56404 0.57345 0.58444 0.59405 0.59944 0.60341 0.62311 0.63359 0.65009 0.66682 0.68161 0.69539 0.70140 0.71963 0.72611 0.73847 0.75326 0.78024 0.79248 0.79701 0.80231 0.83176 0.84686 0.85136 0.86203 0.87168 0.87424 0.88384 0.89380 0.90607 0.90809 0.91630 0.93079 0.93710 0.94935 0.95508 0.96071 0.97112 0.97447 0.97939 0.99646 1.00807 1.01491 1.01931 1.02578 1.02822 1.03818 1.05805 1.06673 1.07923 1.08730 1.09131 1.09855 1.11078 1.11201 1.12517 1.12816 1.14330 1.14916 1.15331 1.16094 1.17121 1.17644 1.18227 1.18750 1.20839 1.22099 1.23629 1.26110 1.26676 1.27993 1.29804 1.31247 1.33658 1.36235 1.38523 1.41156 1.42544 1.43690 1.43875 1.48026 1.55486 1.62831 1.71637 1.80888 5.86615 5.87719 5.90063 5.90230 5.90990 5.95452 8.76399 8.85321 22.23318 22.46480 22.48635 22.48992 22.50398 22.55431 22.55651 22.58618 22.59419 22.61005 22.61664 22.61845 22.63828 22.65250 22.66782 22.67237 22.67612 22.68246 22.68319 22.75551 31.54855 31.56772 41.49755 41.55629 217.65787 217.76396 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 51 52 53 54 55 56 57 58 Cl Cl O O N N C 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 H H H H H H H H H H -0.024922 -0.051984 -0.443270 -0.275778 -0.078098 -0.126063 -0.351908 -0.367592 -0.353152 -0.397405 -0.388879 -0.398429 -0.375076 -0.418835 -0.367799 -0.088271 -0.362138 -0.332292 -0.337370 -0.691531 0.462923 -0.299151 -0.315455 -0.199180 -0.228668 -0.109252 0.198268 0.170556 0.167284 0.216879 0.232219 0.178335 0.203710 0.189188 0.191208 0.201458 0.212324 0.188696 0.205928 0.210296 0.227906 0.225300 0.202766 0.196349 0.223461 0.190854 0.193112 0.181611 0.212054 0.233150 0.245434 0.216121 0.206764 0.209535 0.352652 0.296014 0.281480 0.258663 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 25 26 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C -0.024922 -0.051984 -0.090618 -0.275778 -0.078098 -0.126063 0.016916 0.016570 0.057402 -0.004507 0.003788 0.002591 0.041148 0.034371 0.031317 0.135190 0.021827 0.061373 0.141215 -0.059110 0.462923 -0.299151 -0.019441 0.082299 0.029995 -0.109252 0.00000 -9.79374680e-01 -6.33383414e-01 1.09128266e-01 3.32431796e+02 3.41209753e+00 2.72681577e+02 -4.27457780e+00 5.81062236e+00 1.77530955e+02 -5.9894 -2.8409 -0.0008 -0.0006 0.0008 3.1211 14.3614 15.7881 17.4641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9152 15.4852 17.4012 19.9369 25.3764 35.2335 46.3613 53.4794 63.1907 72.2114 83.6471 101.3271 117.8010 138.2828 152.6121 164.5576 175.7751 189.1180 200.9280 223.7904 230.8250 232.8817 249.6314 271.6503 287.1249 304.1087 312.2999 320.2767 333.9730 364.6968 370.2524 380.4217 384.7865 392.9738 405.1650 424.0488 441.2784 446.5386 461.1833 482.0905 504.0950 545.3880 554.5154 571.9891 601.2998 635.1408 685.0783 700.8301 734.3578 755.0378 776.5360 782.4130 799.2895 804.3778 808.9774 816.1699 821.0524 852.7215 855.8797 860.8201 879.6828 906.7502 908.9815 933.9326 938.8542 944.1040 956.2208 968.2882 990.5026 998.3295 1025.9667 1034.7363 1047.3986 1048.4749 1056.0502 1069.1424 1081.0740 1083.7613 1094.7014 1107.1769 1113.0411 1118.3279 1121.9810 1139.9249 1147.9644 1152.4013 1157.6387 1166.2190 1203.7146 1221.2935 1222.9953 1230.1086 1247.4316 1249.5862 1255.4428 1260.2505 1261.5252 1264.6857 1270.5162 1284.3021 1288.7627 1297.3221 1301.7399 1325.2973 1327.4332 1333.9077 1340.8175 1347.4023 1349.6336 1351.1556 1353.8989 1356.2790 1359.1839 1367.9881 1373.9635 1375.4196 1386.4900 1388.6779 1397.7117 1450.6543 1455.2149 1458.5501 1459.2588 1461.5444 1462.3690 1465.4802 1469.7085 1471.0541 1474.3402 1474.6264 1477.2905 1478.6869 1485.0199 1488.8388 1566.1364 1591.5462 2814.0119 2828.0666 2864.2762 2866.7104 2906.9006 2914.9283 2961.9775 2965.8107 2969.6840 2971.7498 2984.0204 2984.2867 3002.8058 3016.1902 3016.6548 3024.4445 3025.7458 3027.7067 3029.0750 3034.8130 3035.0949 3044.2586 3045.0147 3051.7230 3053.5907 3068.2314 3071.0996 3094.3227 3155.4457 3176.6136 3181.2870 3543.3737 4.7475 4.5665 4.6219 4.3099 5.4471 4.6836 4.2031 4.0193 2.5474 2.7646 3.7922 5.4377 2.4906 5.0750 8.0993 6.0316 3.4795 8.5781 2.8995 1.4622 3.0724 1.6664 2.0983 2.9369 2.8681 2.3908 2.8675 3.1854 6.1905 4.8223 1.8087 1.4482 3.3290 3.3076 2.6518 2.7379 3.1984 2.7430 2.4852 2.6042 4.7412 4.1548 2.5293 2.2404 4.1077 5.0900 5.4967 4.3785 1.4188 2.3298 4.6093 1.2844 2.1254 1.5952 1.6686 1.8584 2.5013 1.4739 2.5293 1.3824 1.6797 2.5518 2.3160 1.4839 2.2963 1.4579 1.3056 2.6016 2.4257 2.1563 4.0708 2.7655 2.2077 2.1047 2.1599 2.2527 1.9921 2.3966 1.8515 2.2630 1.9034 2.1869 2.4361 1.5315 1.3519 1.4471 2.2375 1.7108 1.5551 2.4165 1.3395 1.7014 1.3641 1.3826 1.4137 1.4210 1.2872 1.1988 1.2943 1.1894 1.2615 1.3331 1.3109 1.4738 1.2755 1.3962 1.4641 1.5151 1.2909 1.5054 3.1213 1.4480 1.4566 1.3396 1.3868 1.3448 4.9032 1.2152 1.3771 1.0926 1.1675 1.3184 1.0923 1.1171 1.5276 1.0905 1.0890 1.0836 1.0877 1.0582 1.0444 1.0933 1.0817 1.0848 7.8729 7.4231 1.0716 1.0703 1.0700 1.0705 1.0695 1.0689 1.0616 1.0621 1.0575 1.0400 1.0607 1.0620 1.0926 1.0905 1.0628 1.0884 1.0870 1.0869 1.0905 1.0921 1.1001 1.1031 1.0879 1.0910 1.1036 1.1007 1.0991 1.1071 1.0890 1.0962 1.0938 1.0657 0.0005 0.0006 0.0008 0.0010 0.0021 0.0034 0.0053 0.0068 0.0060 0.0085 0.0156 0.0329 0.0204 0.0572 0.1111 0.0962 0.0633 0.1808 0.0690 0.0431 0.0964 0.0532 0.0770 0.1277 0.1393 0.1303 0.1648 0.1925 0.4068 0.3779 0.1461 0.1235 0.2904 0.3010 0.2565 0.2901 0.3669 0.3222 0.3114 0.3566 0.7098 0.7281 0.4582 0.4319 0.8750 1.2098 1.5200 1.2671 0.4508 0.7825 1.6376 0.4633 0.8000 0.6081 0.6434 0.7294 0.9935 0.6314 1.0916 0.6035 0.7658 1.2361 1.1274 0.7626 1.1926 0.7656 0.7034 1.4371 1.4022 1.2662 2.5246 1.7445 1.4269 1.3632 1.4192 1.5171 1.3717 1.6585 1.3073 1.6344 1.3893 1.6115 1.8069 1.1725 1.0497 1.1323 1.7667 1.3709 1.3276 2.1236 1.1805 1.5169 1.2506 1.2720 1.3128 1.3297 1.2069 1.1297 1.2310 1.1559 1.2345 1.3220 1.3088 1.5252 1.3242 1.4637 1.5508 1.6206 1.3854 1.6193 3.3710 1.5694 1.5854 1.4771 1.5425 1.4990 5.5534 1.3807 1.5850 1.3547 1.4566 1.6525 1.3704 1.4060 1.9247 1.3799 1.3859 1.3816 1.3930 1.3558 1.3429 1.4084 1.4055 1.4168 11.3774 11.0783 4.9994 5.0434 5.1721 5.1835 5.3248 5.3512 5.4877 5.5042 5.4950 5.4112 5.5647 5.5725 5.8044 5.8451 5.6982 5.8660 5.8634 5.8703 5.8949 5.9263 5.9708 6.0234 5.9430 5.9862 6.0630 6.1052 6.1078 6.2457 6.3885 6.5174 6.5220 7.8838 0.1700 0.0961 0.0165 0.1166 0.1210 0.0297 0.5069 0.5789 0.0515 0.6726 0.9499 0.6731 0.2580 0.4280 1.1887 0.1815 1.5181 1.0335 0.8967 1.0846 8.2879 0.2260 0.2419 2.3521 1.8900 4.7143 0.2192 2.3933 8.5871 6.3637 37.5289 127.6022 28.4179 21.1906 31.3018 9.4298 2.8580 2.5270 2.8581 1.9526 4.3176 4.8384 6.0972 0.7342 26.3063 13.1291 36.5848 9.6781 8.7975 13.3835 40.4998 6.8268 6.4622 1.1290 20.5494 9.7224 11.9037 3.5308 6.8980 21.7439 1.4948 23.5291 6.7632 11.8840 38.7941 19.1133 2.4251 20.8004 5.7155 25.1919 64.1024 6.9902 33.8872 18.9508 8.7056 43.7125 8.3637 57.5798 7.1011 62.0342 9.3165 4.6647 8.1568 9.0293 13.0632 4.9805 34.6802 7.5129 5.0495 117.5829 8.6137 25.6756 7.8718 20.8512 85.9593 24.8369 4.6761 25.8199 16.4509 4.4462 3.8631 5.9573 2.0879 7.5867 10.0055 2.8150 0.2730 2.3033 9.5997 1.8623 22.4395 0.7610 6.7947 8.4771 7.7128 3.9006 3.6556 10.8274 0.3326 7.2891 71.3791 121.1192 9.8044 9.5336 145.5324 8.0401 8.3611 7.2088 4.7940 2.7185 9.9755 2.8774 0.1188 28.3736 16.5938 7.5803 60.0828 101.4618 106.1999 78.6713 43.4150 144.6792 11.9987 38.7038 46.6585 68.2782 36.9157 37.0612 8.8725 23.2301 20.6002 13.2513 55.9381 21.3327 56.0767 14.4732 39.6142 18.2083 49.4875 78.7186 98.5300 91.2005 48.0158 6.9952 1.1915 0.9223 0.4039 7.0116 17 17 8 8 7 7 6 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 1 1 1 1 1 1 1 1 1 1 -0.07 -0.06 0.13 -0.03 0.08 -0.01 0.02 -0.02 -0.08 0.00 -0.06 -0.03 0.04 -0.03 -0.01 0.03 -0.03 -0.01 0.09 -0.03 0.07 0.04 -0.02 -0.09 0.06 -0.02 -0.04 0.05 -0.04 0.10 0.01 -0.03 -0.08 0.05 -0.03 0.01 0.04 -0.02 -0.02 0.01 -0.05 -0.04 0.02 -0.03 0.02 0.03 -0.05 -0.06 -0.02 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