Gaussian 09 GINC-KIMIK2033 CBGUSER 000282803 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:42CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7s11;s8s12;s9;s10s15;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6507.inp" -scrdir="/scratch/" chk=000282803.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282803 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 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 2 3 6 17 4 7 18 5 8 19 5 9 20 10 21 11 12 22 13 23 24 14 25 26 15 27 28 16 29 30 13 31 32 14 33 34 35 36 37 38 16 39 40 41 42 1.5582 1.5512 1.5441 1.1094 1.5615 1.5383 1.1141 1.5493 1.5339 1.1178 1.5579 1.5399 1.1108 1.533 1.1189 1.5402 1.5368 1.1199 1.5359 1.1069 1.1051 1.5337 1.1084 1.1078 1.5316 1.1081 1.1058 1.5317 1.1083 1.1078 1.5405 1.1051 1.105 1.5346 1.1045 1.1052 1.1053 1.1068 1.1058 1.107 1.5331 1.1054 1.1063 1.1055 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 1 4 4 7 1 1 1 5 5 8 2 2 2 5 5 9 3 3 3 4 4 10 1 1 1 11 11 12 2 2 2 13 13 23 3 3 3 14 14 25 4 4 4 15 15 27 5 5 5 16 16 29 6 6 6 13 13 31 6 6 6 14 14 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 16 16 39 10 10 10 15 15 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 3 6 17 6 17 17 4 7 18 7 18 18 5 8 19 8 19 19 5 9 20 9 20 20 4 10 21 10 21 21 11 12 22 12 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 16 39 40 39 40 40 15 41 42 41 42 42 104.7661 110.2145 110.2207 112.659 109.9421 108.9822 106.5292 112.4204 107.7959 112.6552 109.6703 107.6618 102.8048 114.3813 108.2967 115.892 107.948 107.1783 105.2358 109.6781 110.9822 114.0202 108.6012 108.3227 103.5758 115.1196 107.8138 115.4369 107.5371 106.9486 109.8728 110.5782 108.3427 112.4186 107.8902 107.5931 111.1122 110.5007 109.7238 109.4797 110.0667 105.8241 114.6564 108.369 109.273 108.8051 109.509 105.855 112.4654 109.858 109.3173 108.9234 110.062 106.0099 114.1424 108.6388 109.2771 108.9527 109.6996 105.7905 111.6686 110.2797 109.2933 109.5425 110.0642 105.8267 109.0489 110.4317 110.6705 110.2397 110.2896 106.139 112.5471 109.6222 109.2523 109.8127 109.4621 105.9267 111.353 109.6862 109.8531 110.0265 109.7857 105.9956 109.9549 110.041 110.2476 110.2839 110.1074 106.1436 110.4001 109.9641 110.018 110.2959 109.9342 106.1438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 3 3 3 6 6 6 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 3 3 3 17 17 17 1 1 1 7 7 7 18 18 18 1 1 1 4 4 4 18 18 18 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 2 2 2 9 9 9 20 20 20 2 2 2 5 5 5 20 20 20 3 3 3 4 4 4 21 21 21 1 1 1 12 12 12 22 22 22 1 1 1 11 11 11 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 9 9 9 39 39 39 40 40 40 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 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 4 7 18 4 7 18 4 7 18 5 8 19 5 8 19 5 8 19 11 12 22 11 12 22 11 12 22 5 9 20 5 9 20 5 9 20 13 23 24 13 23 24 13 23 24 4 10 21 4 10 21 4 10 21 14 25 26 14 25 26 14 25 26 3 10 21 3 10 21 3 10 21 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 16 39 40 16 39 40 16 39 40 15 41 42 15 41 42 15 41 42 7 35 36 7 35 36 7 35 36 8 37 38 8 37 38 8 37 38 10 41 42 10 41 42 10 41 42 17.6203 141.4748 -100.0266 -103.8198 20.0347 138.5333 135.8476 -100.2978 18.2007 -36.4779 -162.967 77.6009 83.3411 -43.148 -162.5802 -154.8942 78.6167 -40.8154 -64.7917 170.5372 52.852 178.5905 53.9194 -63.7659 56.2836 -68.3875 173.9273 7.9444 -115.1115 125.2367 -115.7645 121.1796 1.5278 124.3449 1.289 -118.3628 39.9192 -81.8166 161.8676 160.2978 38.562 -77.7538 -78.6582 159.606 43.2902 41.4782 168.4365 -72.2995 166.9917 -66.05 53.214 -72.8544 54.104 173.3679 41.3771 -80.3688 164.729 -77.995 160.2592 45.357 161.4352 39.6894 -75.2129 -30.5177 -157.2761 83.4592 89.7122 -37.0463 -156.3109 -149.4151 83.8264 -35.4382 163.7763 42.2783 -73.6556 46.0709 -75.4271 168.639 -74.9568 163.5452 47.6113 -79.8683 158.3424 43.3684 40.8006 -80.9886 164.0374 160.3891 38.5998 -76.3742 45.3831 -76.6588 167.4028 168.9849 46.943 -68.9954 -72.5416 165.4166 49.4781 -62.289 176.4332 59.2019 174.5033 53.2255 -64.0058 55.8551 -65.4226 177.346 -59.9335 177.5431 61.8786 62.396 -60.1274 -175.792 178.3179 55.7944 -59.8701 -49.9134 -171.9455 71.9285 71.5943 -50.4378 -166.5638 -173.1388 64.8291 -51.2969 -58.6786 179.651 62.9062 63.3508 -58.3196 -175.0645 179.174 57.5036 -59.2412 -52.8629 -174.7898 68.6464 68.7534 -53.1735 -169.7373 -175.8705 62.2026 -54.3612 15.3051 137.7213 -106.3879 137.7701 -99.8137 16.0772 -106.2699 16.1463 132.0371 59.9047 -178.2604 -61.9763 -178.7007 -56.8658 59.4183 -61.8174 60.0175 176.3016 61.5295 -176.7395 -60.0294 -176.9451 -55.2141 61.496 -60.1389 61.5921 178.3022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10490 LenP2D= 35064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.02D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00352 0.00467 0.00519 0.00573 0.00610 0.00616 0.01360 0.01422 0.01769 0.01888 0.02157 0.02428 0.02775 0.02954 0.03278 0.03381 0.03521 0.03723 0.03807 0.04024 0.04039 0.04077 0.04129 0.04181 0.04331 0.04429 0.04555 0.04647 0.04682 0.04721 0.04788 0.04824 0.04854 0.04991 0.05118 0.05165 0.05307 0.05431 0.05591 0.05664 0.05807 0.05881 0.06013 0.06292 0.06707 0.06791 0.07140 0.07532 0.07897 0.07901 0.07944 0.07952 0.08019 0.08128 0.08226 0.08416 0.08540 0.08609 0.08788 0.09170 0.09755 0.10235 0.11497 0.11936 0.11997 0.12118 0.12742 0.14360 0.15411 0.16611 0.17381 0.17879 0.18813 0.19713 0.20546 0.22478 0.23123 0.24854 0.25684 0.26412 0.26669 0.27148 0.27407 0.27780 0.27880 0.28117 0.28371 0.28478 0.28679 0.28771 0.29059 0.29088 0.30285 0.31645 0.31703 0.31770 0.32233 0.32533 0.32679 0.32755 0.32782 0.32832 0.32844 0.32918 0.32920 0.32935 0.32950 0.32982 0.33034 0.33057 0.33063 0.33090 0.33098 0.33117 0.33122 0.33130 0.33163 0.33279 0.33653 RFO step: Lambda=-3.96859333D-07. 1 2 3 0.00196017 0.00000234 0.00000000 0.00000198 0.00000103 0.00000103 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 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 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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 2.97880 2.94820 2.93309 2.09816 2.97167 2.93239 2.09729 2.94628 2.92663 2.09918 2.96038 2.93756 2.09727 2.92607 2.09826 2.92948 2.91683 2.09922 2.92686 2.09547 2.09322 2.92595 2.09783 2.09516 2.91955 2.09742 2.09470 2.92300 2.09787 2.09518 2.95678 2.09598 2.09404 2.92265 2.09543 2.10008 2.09127 2.09474 2.09306 2.09647 2.92089 2.09322 2.09825 2.09305 2.09640 1.82921 1.93274 1.93609 1.96775 1.92731 1.87190 1.84677 1.95408 1.89384 2.00310 1.89462 1.86878 1.78347 1.98744 1.88513 2.05374 1.87500 1.87090 1.83143 1.94157 1.92908 1.96115 1.91820 1.88280 1.78862 2.04466 1.87488 1.99886 1.88191 1.86670 1.91670 1.94428 1.88618 1.97945 1.87693 1.85583 1.92667 1.92547 1.91577 1.91315 1.92643 1.85518 1.99080 1.88904 1.91993 1.88389 1.92302 1.85123 1.97428 1.90870 1.90076 1.89050 1.93264 1.85293 1.98996 1.89233 1.91542 1.88319 1.92497 1.85231 1.95647 1.90436 1.90155 1.91814 1.92437 1.85609 1.92159 1.92141 1.91382 1.92855 1.91326 1.86438 1.94442 1.92845 1.88866 1.92521 1.91782 1.85689 1.93384 1.91192 1.92297 1.93049 1.90189 1.86141 1.92053 1.92262 1.91694 1.92999 1.90726 1.86570 1.92667 1.91366 1.92553 1.93030 1.90459 1.86212 0.26873 2.46280 -1.76164 -1.85793 0.33614 2.39489 2.34885 -1.74026 0.31849 -0.64860 -2.88192 1.32546 1.45499 -0.77833 -2.85413 -2.73463 1.31524 -0.76056 -1.11619 2.95907 0.92649 3.12381 0.91588 -1.11669 0.99860 -1.20934 3.04128 0.21316 -1.91177 2.28020 -1.95048 2.20777 0.11655 2.24299 0.11806 -1.97316 0.73109 -1.38606 2.85845 2.83663 0.71949 -1.31919 -1.34254 2.82350 0.78482 0.78017 2.98366 -1.20003 2.97059 -1.10911 0.99038 -1.20141 1.00208 3.10158 0.77968 -1.31734 2.95050 -1.30629 2.87987 0.86452 2.86358 0.76655 -1.24879 -0.61415 -2.84698 1.36087 1.49794 -0.73489 -2.81022 -2.68852 1.36183 -0.71350 2.90654 0.79798 -1.21981 0.85895 -1.24961 3.01578 -1.25816 2.91646 0.89867 -1.30771 2.87754 0.86151 0.78779 -1.31014 2.95701 2.87166 0.77373 -1.24230 0.76147 -1.36735 2.89621 2.94939 0.82057 -1.19905 -1.28699 2.86738 0.84775 -1.04558 3.10719 1.06086 3.06453 0.93411 -1.11222 1.00544 -1.12497 3.11189 -1.09093 3.04573 1.01920 1.03352 -1.11302 -3.13954 3.07120 0.92467 -1.10186 -0.90329 -3.03789 1.20280 1.19662 -0.93798 -2.98048 -3.07245 1.07614 -0.96637 -1.01921 3.13165 1.08112 1.09964 -1.03269 -3.08321 3.12479 0.99246 -1.05807 -0.93216 -3.06297 1.17430 1.17089 -0.95992 -3.00583 -3.09625 1.05613 -0.98978 0.30918 2.45756 -1.78380 2.43010 -1.70470 0.33713 -1.81254 0.33585 2.37768 1.02954 -3.12990 -1.08900 -3.12746 -1.00372 1.03718 -1.07723 1.04651 3.08741 1.03443 -3.12778 -1.08451 -3.12080 -0.99983 1.04345 -1.07174 1.04924 3.09251 -0.00003 0.00002 -0.00003 -0.00002 -0.00005 0.00012 -0.00003 -0.00002 0.00004 0.00003 -0.00006 0.00005 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00001 -0.00003 0.00005 0.00003 -0.00004 0.00003 0.00000 -0.00004 -0.00002 0.00002 0.00007 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00005 -0.00001 0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 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0.00003 0.00001 -0.00028 -0.00011 0.00100 -0.00050 -0.00003 -0.00019 -0.00017 -0.00002 -0.00014 0.00021 0.00031 -0.00017 -0.00020 -0.00033 0.00108 -0.00061 0.00002 0.00009 -0.00027 -0.00020 0.00010 0.00018 0.00017 0.00001 -0.00026 0.00042 -0.00011 0.00001 -0.00001 -0.00007 -0.00025 -0.00013 0.00037 -0.00007 -0.00016 0.00014 -0.00015 -0.00198 -0.00093 -0.00232 -0.00111 -0.00006 -0.00145 -0.00198 -0.00093 -0.00232 0.00091 0.00053 0.00095 0.00028 -0.00010 0.00032 0.00093 0.00054 0.00097 0.00112 0.00011 0.00076 0.00185 0.00084 0.00149 0.00156 0.00056 0.00121 0.00223 0.00296 0.00242 0.00157 0.00230 0.00176 0.00190 0.00264 0.00209 0.00035 0.00004 -0.00021 0.00103 0.00072 0.00046 0.00147 0.00116 0.00091 0.00047 0.00004 0.00048 0.00083 0.00040 0.00084 0.00034 -0.00009 0.00035 -0.00041 -0.00062 -0.00004 -0.00092 -0.00113 -0.00055 -0.00060 -0.00081 -0.00023 -0.00166 -0.00149 -0.00142 -0.00187 -0.00170 -0.00163 -0.00234 -0.00217 -0.00210 0.00025 -0.00040 -0.00031 0.00054 -0.00011 -0.00002 0.00110 0.00045 0.00054 0.00242 0.00226 0.00249 0.00182 0.00166 0.00188 0.00177 0.00161 0.00184 -0.00305 -0.00364 -0.00371 -0.00206 -0.00265 -0.00272 -0.00256 -0.00315 -0.00322 -0.00077 -0.00105 -0.00086 -0.00224 -0.00252 -0.00232 -0.00164 -0.00193 -0.00173 -0.00261 -0.00318 -0.00310 -0.00204 -0.00261 -0.00253 -0.00190 -0.00247 -0.00239 0.00090 0.00074 0.00089 0.00113 0.00098 0.00113 0.00077 0.00061 0.00076 0.00064 0.00045 0.00082 0.00110 0.00092 0.00129 0.00102 0.00083 0.00121 -0.00012 -0.00007 -0.00008 0.00011 0.00015 0.00015 -0.00021 -0.00016 -0.00017 0.00408 0.00526 0.00500 0.00526 0.00643 0.00618 0.00492 0.00609 0.00584 -0.00050 -0.00039 -0.00060 -0.00048 -0.00037 -0.00058 -0.00065 -0.00053 -0.00074 -0.00110 -0.00083 -0.00102 -0.00097 -0.00070 -0.00089 -0.00133 -0.00107 -0.00125 2.97907 2.94839 2.93298 2.09805 2.97108 2.93286 2.09723 2.94604 2.92668 2.09937 2.95997 2.93797 2.09727 2.92586 2.09848 2.92946 2.91690 2.09927 2.92682 2.09538 2.09318 2.92572 2.09791 2.09517 2.91945 2.09745 2.09479 2.92283 2.09797 2.09515 2.95646 2.09584 2.09409 2.92290 2.09546 2.09990 2.09129 2.09487 2.09304 2.09645 2.92083 2.09328 2.09824 2.09302 2.09632 1.82898 1.93259 1.93615 1.96721 1.92740 1.87264 1.84678 1.95420 1.89335 2.00386 1.89512 1.86785 1.78373 1.98750 1.88517 2.05387 1.87492 1.87051 1.83150 1.94168 1.92968 1.96046 1.91807 1.88286 1.78815 2.04489 1.87527 1.99870 1.88195 1.86669 1.91764 1.94437 1.88555 1.97963 1.87651 1.85557 1.92573 1.92624 1.91563 1.91349 1.92654 1.85508 1.99138 1.88899 1.91961 1.88379 1.92316 1.85091 1.97451 1.90875 1.90061 1.89086 1.93217 1.85290 1.98998 1.89248 1.91547 1.88322 1.92498 1.85203 1.95637 1.90536 1.90106 1.91811 1.92418 1.85592 1.92157 1.92128 1.91403 1.92886 1.91310 1.86419 1.94410 1.92953 1.88805 1.92523 1.91791 1.85662 1.93364 1.91202 1.92315 1.93066 1.90190 1.86116 1.92095 1.92251 1.91696 1.92998 1.90719 1.86545 1.92653 1.91403 1.92546 1.93013 1.90473 1.86198 0.26675 2.46186 -1.76396 -1.85904 0.33608 2.39344 2.34688 -1.74119 0.31617 -0.64770 -2.88140 1.32642 1.45527 -0.77844 -2.85381 -2.73370 1.31578 -0.75959 -1.11507 2.95917 0.92725 3.12566 0.91672 -1.11520 1.00016 -1.20878 3.04248 0.21540 -1.90881 2.28262 -1.94891 2.21007 0.11831 2.24490 0.12069 -1.97107 0.73144 -1.38601 2.85824 2.83766 0.72020 -1.31873 -1.34107 2.82466 0.78573 0.78064 2.98370 -1.19955 2.97141 -1.10871 0.99122 -1.20106 1.00199 3.10193 0.77927 -1.31797 2.95046 -1.30721 2.87873 0.86397 2.86298 0.76574 -1.24902 -0.61581 -2.84848 1.35945 1.49607 -0.73659 -2.81185 -2.69086 1.35966 -0.71560 2.90679 0.79758 -1.22012 0.85949 -1.24972 3.01577 -1.25707 2.91691 0.89921 -1.30529 2.87981 0.86399 0.78960 -1.30848 2.95889 2.87343 0.77535 -1.24046 0.75841 -1.37099 2.89250 2.94733 0.81793 -1.20177 -1.28955 2.86423 0.84454 -1.04635 3.10613 1.06000 3.06229 0.93159 -1.11454 1.00380 -1.12690 3.11016 -1.09354 3.04254 1.01610 1.03148 -1.11562 3.14111 3.06930 0.92220 -1.10425 -0.90239 -3.03715 1.20369 1.19776 -0.93700 -2.97935 -3.07168 1.07675 -0.96560 -1.01857 3.13210 1.08194 1.10074 -1.03177 -3.08192 3.12580 0.99329 -1.05686 -0.93228 -3.06304 1.17423 1.17100 -0.95977 -3.00568 -3.09645 1.05597 -0.98995 0.31326 2.46282 -1.77880 2.43536 -1.69826 0.34331 -1.80761 0.34194 2.38352 1.02904 -3.13030 -1.08960 -3.12794 -1.00410 1.03660 -1.07788 1.04597 3.08667 1.03332 -3.12862 -1.08553 -3.12178 -1.00053 1.04255 -1.07308 1.04817 3.09125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000018 0.008980 0.001960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.479474e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 2 3 6 17 4 7 18 5 8 19 5 9 20 10 21 11 12 22 13 23 24 14 25 26 15 27 28 16 29 30 13 31 32 14 33 34 35 36 37 38 16 39 40 41 42 1.5763 1.5601 1.5521 1.1103 1.5725 1.5518 1.1098 1.5591 1.5487 1.1108 1.5666 1.5545 1.1098 1.5484 1.1104 1.5502 1.5435 1.1109 1.5488 1.1089 1.1077 1.5483 1.1101 1.1087 1.545 1.1099 1.1085 1.5468 1.1101 1.1087 1.5647 1.1091 1.1081 1.5466 1.1089 1.1113 1.1067 1.1085 1.1076 1.1094 1.5457 1.1077 1.1103 1.1076 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2 2 2 3 3 6 1 1 1 4 4 7 1 1 1 5 5 8 2 2 2 5 5 9 3 3 3 4 4 10 1 1 1 11 11 12 2 2 2 13 13 23 3 3 3 14 14 25 4 4 4 15 15 27 5 5 5 16 16 29 6 6 6 13 13 31 6 6 6 14 14 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 16 16 39 10 10 10 15 15 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 3 6 17 6 17 17 4 7 18 7 18 18 5 8 19 8 19 19 5 9 20 9 20 20 4 10 21 10 21 21 11 12 22 12 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 16 39 40 39 40 40 15 41 42 41 42 42 104.8059 110.738 110.93 112.7441 110.4269 107.2519 105.8124 111.9603 108.509 114.769 108.5539 107.0734 102.1855 113.872 108.0102 117.6708 107.4294 107.1945 104.9334 111.2439 110.5283 112.3656 109.905 107.8764 102.4805 117.1507 107.423 114.5262 107.8255 106.9539 109.819 111.399 108.0703 113.414 107.5404 106.3313 110.3901 110.3212 109.7653 109.6155 110.3761 106.2943 114.0643 108.234 110.004 107.939 110.1811 106.0678 113.118 109.3604 108.9056 108.3178 110.732 106.1649 114.0162 108.4225 109.7452 107.899 110.2929 106.1298 112.0976 109.1118 108.951 109.9014 110.2581 106.3461 110.0988 110.0889 109.6537 110.4977 109.6219 106.8214 111.4073 110.492 108.2122 110.3062 109.8832 106.3918 110.8007 109.545 110.1781 110.6088 108.9703 106.6512 110.0385 110.158 109.8328 110.5805 109.278 106.897 110.3899 109.6444 110.3247 110.5978 109.1251 106.6919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 3 3 3 6 6 6 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 3 3 3 17 17 17 1 1 1 7 7 7 18 18 18 1 1 1 4 4 4 18 18 18 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 2 2 2 9 9 9 20 20 20 2 2 2 5 5 5 20 20 20 3 3 3 4 4 4 21 21 21 1 1 1 12 12 12 22 22 22 1 1 1 11 11 11 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 9 9 9 39 39 39 40 40 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 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 4 7 18 4 7 18 4 7 18 5 8 19 5 8 19 5 8 19 11 12 22 11 12 22 11 12 22 5 9 20 5 9 20 5 9 20 13 23 24 13 23 24 13 23 24 4 10 21 4 10 21 4 10 21 14 25 26 14 25 26 14 25 26 3 10 21 3 10 21 3 10 21 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 16 39 40 16 39 40 16 39 40 15 41 42 15 41 42 15 41 42 7 35 36 7 35 36 7 35 36 8 37 38 8 37 38 8 37 38 10 41 42 10 41 42 10 41 15.3969 141.1079 -100.9343 -106.4517 19.2593 137.2171 134.5794 -99.7095 18.2482 -37.1623 -165.1221 75.9434 83.3647 -44.5951 -163.5296 -156.6826 75.3577 -43.5768 -63.9528 169.542 53.084 178.9814 52.4762 -63.9818 57.2154 -69.2898 174.2522 12.2134 -109.5365 130.6457 -111.7542 126.4959 6.6781 128.5141 6.7642 -113.0536 41.8882 -79.4152 163.7772 162.5269 41.2235 -75.5842 -76.9221 161.7745 44.9669 44.7007 170.9512 -68.7565 170.202 -63.5475 56.7448 -68.8356 57.4149 177.7072 44.6725 -75.4782 169.0511 -74.8451 165.0042 49.5335 164.0708 43.9201 -71.5506 -35.1884 -163.1201 77.972 85.8256 -42.106 -161.0139 -154.041 78.0273 -40.8806 166.5326 45.721 -69.8899 49.2142 -71.5974 172.7917 -72.0875 167.1009 51.4899 -74.9263 164.8711 49.3608 45.1369 -75.0656 169.424 164.5342 44.3317 -71.1786 43.6288 -78.3434 165.9407 168.9876 47.0154 -68.7005 -73.7392 164.2886 48.5727 -59.9075 178.0288 60.7827 175.5844 53.5207 -63.7254 57.6077 -64.456 178.2979 -62.5056 174.5072 58.3958 59.2161 -63.7711 180.1174 175.9667 52.9795 -63.1319 -51.7544 -174.0581 68.9151 68.5615 -53.7421 -170.7689 -176.0382 61.6582 -55.3687 -58.3964 179.4302 61.9437 63.0047 -59.1686 -176.6551 179.037 56.8636 -60.6229 -53.409 -175.4953 67.2826 67.0869 -54.9995 -172.2216 -177.4018 60.5118 -56.7103 17.7144 140.8078 -102.2039 139.2345 -97.6721 19.3162 -103.8507 19.2427 136.231 58.9885 -179.3303 -62.395 -179.1903 -57.5091 59.4262 -61.7208 59.9604 176.8957 59.2683 -179.2087 -62.1377 -178.8089 -57.2859 59.785 -61.4063 60.1167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 192.17119999999994 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3.507494 3.539801 3.020773 2.419726 3.021503 0.000000 3.339492 2.220050 3.386344 1.109829 2.206744 3.975180 2.641640 4.732977 2.169634 3.026050 4.693403 5.230006 4.142924 5.183528 2.910361 3.550589 4.268539 2.898685 3.772695 0.000000 2.685039 2.846155 2.168039 2.179900 1.110352 2.841376 3.491791 2.868118 3.506787 2.152473 4.158900 3.518647 4.464605 3.030337 3.907055 3.503636 3.764506 3.850988 3.071957 2.399256 0.000000 2.170882 2.728484 2.846347 3.255427 2.865033 1.110857 2.672910 3.292029 4.745897 4.262866 2.162208 2.140263 2.912453 2.699348 5.653997 5.460427 3.069682 3.759876 3.884977 3.473835 2.197061 0.000000 3.007062 2.198335 3.952080 2.761183 3.441486 2.772722 1.108873 5.025709 4.137410 4.799780 2.804727 4.241025 2.186685 4.854800 5.245032 5.670394 3.834406 3.069588 4.682259 2.452934 3.048925 2.259216 0.000000 3.532683 2.190303 4.620908 3.011222 4.263314 3.852559 1.107685 5.954157 3.840462 5.556803 3.534964 5.394937 2.195569 6.105408 5.187554 5.998276 4.021132 2.391570 4.999683 2.808590 4.288974 3.742240 1.773642 0.000000 2.963209 4.378033 2.169508 4.603338 3.563117 3.462896 5.530903 1.110124 5.189612 4.202612 4.740545 2.835609 5.644505 2.165311 5.720411 4.818327 2.933668 4.776056 2.360950 5.544626 3.902883 4.038696 5.737397 6.475950 0.000000 3.548171 4.640322 2.191457 4.286579 2.856206 3.972650 5.792534 1.108708 4.902994 2.956530 5.485448 3.510822 6.284712 2.193413 5.009266 3.816673 4.006213 5.250357 2.569614 5.059570 3.111315 4.073947 5.730482 6.698664 1.772828 0.000000 3.332365 2.704237 2.985806 2.189122 2.929249 4.801778 4.114699 4.399991 1.109907 3.381905 5.596017 5.738810 5.141829 5.581617 2.167176 2.775380 3.593640 2.356708 2.335319 3.080600 3.956849 4.981951 4.662739 4.274494 4.686077 4.686180 0.000000 4.154259 2.891098 4.151188 2.182139 3.537197 5.377509 3.775349 5.670211 1.108466 3.996988 5.923085 6.605436 5.083539 6.595294 2.197286 3.504229 4.610590 2.590183 3.851853 2.432685 4.314452 5.310173 4.235722 3.515744 6.146376 5.973830 1.773591 0.000000 4.595958 4.393012 3.559613 2.977751 2.171738 5.148400 5.240725 4.205559 3.437018 1.110143 6.446903 5.705035 6.505629 4.828650 2.812685 2.163440 5.553348 5.111378 3.900325 2.969371 2.361957 4.551443 4.842377 5.700742 5.177599 3.834012 4.099548 4.284216 0.000000 4.263374 4.635938 2.840448 3.558925 2.187878 4.862668 5.749696 2.947366 3.973840 1.108723 6.347333 4.989816 6.734986 3.812980 3.505817 2.193485 5.047091 5.300305 3.102915 4.025917 2.559257 4.532437 5.506994 6.424865 3.824675 2.267412 4.185747 5.032872 1.773576 0.000000 2.926395 3.684901 4.329599 5.084536 5.162102 2.181574 3.425292 4.671931 6.184832 6.670237 1.109144 2.732154 2.204506 4.205650 7.492553 7.483201 2.671213 4.034208 4.940698 5.573247 4.974078 3.067830 3.845482 4.303076 4.699022 5.764391 5.982843 6.508840 7.234019 6.929863 0.000000 3.483580 3.948271 4.750587 5.092217 5.117974 2.178725 3.193148 5.084821 6.462126 6.602290 1.108120 2.897227 2.208338 4.261250 7.651793 7.660885 3.772658 4.634234 5.615001 5.256339 4.581465 2.406397 3.102757 4.094781 5.453715 6.060152 6.557607 6.763345 6.913835 6.887777 1.774808 0.000000 3.519168 4.751904 4.039034 5.478965 4.731081 2.188093 4.797706 3.514847 6.809956 5.924531 2.792893 1.108854 4.300535 2.196037 7.670409 7.143348 3.822314 5.554851 4.993904 5.903173 4.159076 2.503309 4.590515 5.893390 3.826037 4.362120 6.754537 7.487090 6.389218 5.768646 2.950900 2.667994 0.000000 2.806327 4.306723 3.328822 5.191383 4.525265 2.184336 4.774737 2.802544 6.239266 5.731104 2.866793 1.111317 4.230789 2.186631 7.188147 6.653744 2.643369 4.833471 3.997305 5.905934 4.373310 3.071401 4.947508 5.834383 2.638293 3.828750 5.905920 6.946354 6.460414 5.587750 2.569597 3.340282 1.782640 0.000000 3.950011 3.510977 5.414917 4.801822 5.524992 3.444038 2.196276 6.311209 5.913910 7.029436 2.207862 4.742698 1.106654 5.957652 7.294603 7.773834 4.161284 3.838757 6.022034 4.783236 5.243558 3.591371 2.556892 2.499580 6.678507 7.269494 6.101147 5.820121 7.266008 7.638315 2.804524 2.358098 4.866500 5.056018 0.000000 3.082393 2.748245 4.611112 4.288457 5.071739 3.187077 2.168131 5.606983 5.105021 6.575000 2.203785 4.450698 1.108491 5.615195 6.600160 7.067897 2.908676 2.662770 4.955644 4.640363 5.128991 3.756231 3.088870 2.530100 5.753349 6.611981 5.000823 5.049542 7.049511 7.175772 2.345455 3.023189 4.913356 4.461080 1.773641 0.000000 4.023864 5.443281 3.539750 5.643132 4.363221 3.502378 6.106388 2.184402 6.688686 5.001691 4.768239 2.196511 6.066698 1.107602 7.135106 6.151982 4.343940 6.195392 4.308868 6.264623 4.043356 3.714407 5.921888 7.187256 2.451990 2.537215 6.511390 7.628382 5.629052 4.415561 4.881276 4.992604 2.530059 2.533479 6.877009 6.531589 0.000000 3.406528 4.481320 2.931053 4.440435 3.152195 2.781121 4.991243 2.193897 5.683135 3.872099 4.199458 2.176761 5.270272 1.109405 6.087462 5.255962 4.146030 5.428496 3.951053 4.841676 2.513888 2.479273 4.578445 6.031255 3.088232 2.507583 5.784252 6.573199 4.265874 3.492501 4.709936 4.355065 2.518019 3.096788 6.016729 5.942193 1.778134 0.000000 5.501223 4.756632 4.744609 3.540434 4.040494 6.800633 5.934761 5.939775 2.189372 3.507746 7.746339 7.671733 7.243269 7.158069 1.107683 2.195391 5.974289 4.625743 4.178178 3.884033 4.991039 6.673945 6.183519 5.897501 6.404548 5.788752 2.499270 2.521023 3.805070 4.359930 8.290795 8.582774 8.634328 8.012960 8.086231 7.259588 8.024400 7.094514 0.000000 5.224340 4.352931 4.541633 2.853290 3.334894 6.226563 5.240483 5.740139 2.187189 2.784649 7.192278 7.185227 6.702759 6.664300 1.110347 2.180640 5.979223 4.587129 4.394225 2.740795 3.996881 5.825666 5.193078 5.224303 6.470064 5.594317 3.090905 2.541307 2.601315 3.807603 7.933694 7.857562 8.008063 7.753810 7.427319 6.978121 7.596367 6.345067 1.781792 0.000000 5.630805 5.442245 4.345847 4.050823 3.539668 6.655170 6.673906 4.982979 3.502248 2.184309 7.958962 7.113837 7.915643 6.142804 2.195543 1.107592 6.277593 5.736033 4.024235 4.416363 4.308330 6.383395 6.619591 6.993703 5.602748 4.401682 3.780389 4.361647 2.459485 2.531494 8.540231 8.654221 8.004249 7.580634 8.815432 8.164105 6.806346 5.928829 2.528320 2.527724 0.000000 4.411207 4.439937 3.127328 3.403876 2.917472 5.647472 5.882474 3.861264 2.780225 2.194377 6.906460 6.065948 6.920521 5.249585 2.177929 1.109368 4.841327 4.569364 2.486160 4.174554 3.938304 5.657103 6.066926 6.297217 4.248701 3.499601 2.560974 3.789051 3.089320 2.518512 7.315552 7.737668 7.074662 6.328625 7.923720 7.002105 5.931924 5.340221 2.522521 3.093604 1.778567 0.000000 0.8178039 0.4515059 0.3190132 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= 209 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10470 LenP2D= 34974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.94D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -624.020001696028 -624.117754992760 -0.097753296732 -624.422028923088 -0.304273930328 -624.423943021940 -0.001914098851 -624.426771799290 -0.002828777351 -624.426816720947 -0.000044921657 -624.426819512157 -0.000002791209 -624.426516769276 0.000302742881 -624.426517631818 -0.000000862542 -624.426517636418 -0.000000004600 -624.426517652218 -0.000000015800 -624.426517653293 -0.000000001075 -624.426517653355 -0.000000000062 -624.426517653350 0.000000000005 -624.426517653 14 6.212999737666e+02 -3.906166453810e+03 1.431443484148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92289510e-03 1.70003745e-02 2.05100435e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.000246949 -0.000580533 -0.001506232 -0.000591052 0.004989739 -0.000167228 -0.003429231 0.002780808 -0.004251265 0.000637476 0.002099333 -0.000074590 0.005314754 -0.001083715 0.004001332 0.003890686 -0.002700633 -0.001125254 0.002020967 0.004209603 0.001232501 -0.003782330 -0.006592146 -0.005162551 -0.004258272 0.002041648 -0.000195633 -0.001998366 -0.006168709 0.006111331 0.003124278 -0.003171214 0.002887450 -0.000182849 0.000320009 0.006589176 0.004795476 0.012233254 -0.001456585 0.002830030 -0.007161304 0.002227738 -0.006627580 0.003003604 -0.004241774 -0.005268251 -0.002451949 -0.000473527 0.003146745 -0.000962445 0.000891513 -0.000862000 -0.000250381 0.003638784 0.001501996 0.000985299 0.003523319 0.000022365 0.001419333 -0.001938977 -0.001489835 0.000508047 -0.004868945 0.002293489 -0.001611749 -0.005234499 -0.000092908 -0.001113036 0.000943910 -0.000609381 0.001686078 0.000213765 0.001370968 -0.000797746 -0.000397071 -0.000426158 -0.001363040 -0.000910912 -0.000371354 -0.001369665 -0.000487520 0.001404515 0.001918194 -0.000237394 -0.001968245 0.000617551 0.000376766 -0.000170618 -0.000916402 0.001137083 0.000061448 -0.002650561 -0.001941077 0.000951707 -0.001413630 0.001895976 0.002208654 0.000071170 0.002222885 -0.000553684 0.000698591 -0.003679088 0.000859935 0.001861014 -0.000182862 -0.001873944 0.001254961 -0.000945574 -0.000701784 -0.001952942 -0.000315639 0.000906915 0.001534282 0.001593319 -0.001504312 0.000707280 -0.001221215 0.000355929 -0.000571787 0.002789102 -0.000988222 -0.001229114 0.000794143 0.000298992 0.001172904 -0.002054681 0.012233254 0.002791229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -624.430695449754 -624.430753152399 -0.000057702645 -624.430752748416 0.000000403983 -624.430803536159 -0.000050787743 -624.430804304704 -0.000000768544 -624.430804294006 0.000000010698 -624.430804330639 -0.000000036634 -624.430804331354 -0.000000000715 -624.430804331375 -0.000000000021 -624.430804331410 -0.000000000035 -624.430804331 10 6.208711641709e+02 -3.889716058674e+03 1.423475088136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.12036 0.53262 0.60284 -0.37175 1.29831 0.73686 0.25144 0.52475 0.30815 0.43036 0.15599 0.41854 -0.89699 0.75929 -0.40936 0.01780 -0.25499 -0.76455 -0.04498 -0.97150 -0.04214 0.35108 1.19230 -0.03201 0.69915 -1.21148 1.74069 -0.41878 -1.30996 0.77359 0.31669 -0.92242 -0.22167 -0.39361 -0.06645 -0.06441 -0.26169 -0.12242 0.22301 -0.10280 -0.15585 0.08380 0.13025 -0.57261 -0.49096 -0.24984 -0.04843 -0.08510 0.00973 -0.07089 0.02894 0.03690 0.02727 0.01370 0.08011 -0.02839 0.00997 -0.06223 -0.02665 -0.03841 -0.03922 -0.03239 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.17435 0.81398 0.71735 0.62218 0.86969 0.85003 0.88826 0.04455 0.04642 0.20375 1.17436 0.81400 0.72045 0.59378 0.85711 0.86751 0.87787 0.03481 0.07345 0.06131 1.17434 0.81399 0.71681 0.63403 0.86877 0.85951 0.88351 0.10258 0.03063 0.07263 1.17436 0.81399 0.71908 0.63503 0.85759 0.86502 0.87993 0.04245 0.04085 0.12799 1.17434 0.81402 0.71750 0.62285 0.87067 0.85265 0.88579 0.10739 0.01110 0.07131 1.17431 0.81406 0.72158 0.55482 0.86622 0.86302 0.89168 0.00872 -0.01841 0.11308 1.17431 0.81415 0.72414 0.63790 0.86003 0.90273 0.88958 0.10157 0.20374 0.18224 1.17429 0.81418 0.72061 0.65341 0.88705 0.87709 0.89307 0.13765 0.13288 0.17221 1.17431 0.81418 0.72352 0.63557 0.86124 0.90490 0.88651 0.08210 0.21423 0.18613 1.17429 0.81418 0.72047 0.65713 0.86228 0.90569 0.88986 0.07833 0.18918 0.17757 1.17431 0.81418 0.72169 0.64320 0.88180 0.85451 0.91343 0.16193 0.09032 0.24587 1.17430 0.81417 0.72095 0.65644 0.88294 0.86481 0.90860 0.14523 0.09272 0.21258 1.17431 0.81422 0.72200 0.62628 0.86914 0.86965 0.90928 0.10288 0.13974 0.18161 1.17430 0.81423 0.72209 0.62957 0.86128 0.89693 0.89422 0.08434 0.16318 0.17768 1.17430 0.81424 0.72290 0.62917 0.88110 0.86170 0.91004 0.13196 0.07421 0.18381 1.17430 0.81426 0.72286 0.62729 0.89082 0.86528 0.89667 0.15370 0.08260 0.17459 0.51955 0.25273 0.51992 0.27622 0.51933 0.27162 0.51890 0.26615 0.51989 0.27237 0.51971 0.27305 0.51582 0.28843 0.51551 0.28028 0.51435 0.29157 0.51511 0.28810 0.51561 0.28426 0.51570 0.27933 0.51440 0.29173 0.51516 0.28806 0.51490 0.28221 0.51639 0.27599 0.51472 0.28961 0.51326 0.29450 0.51558 0.28982 0.51566 0.28552 0.51533 0.28623 0.51474 0.28554 0.51518 0.29029 0.51367 0.29836 0.51548 0.28481 0.51466 0.28846 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 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 -0.230558 -0.074653 -0.156787 -0.156294 -0.127631 0.010926 -0.490399 -0.462449 -0.482691 -0.468971 -0.501240 -0.472737 -0.409090 -0.417831 -0.383444 -0.402373 0.227720 0.203858 0.209054 0.214949 0.207742 0.207235 0.195752 0.204208 0.194080 0.196793 0.200131 0.204968 0.193870 0.196772 0.202890 0.207615 0.195675 0.192239 0.194605 0.198825 0.198435 0.199715 0.194526 0.187970 0.199710 0.196883 0.00000 -8.41256017e-03 1.67300323e-02 5.71549698e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0214 0.0425 0.0145 0.0498 -101.4646 -100.8783 -98.8492 -0.0862 0.0598 0.1662 -1.0672 -0.4809 1.5482 -0.0862 0.0598 0.1662 -0.5680 2.4450 -1.6714 -0.2493 -0.2025 1.4493 1.9864 0.7325 -0.9011 0.4338 -3116.1055 -1676.8944 -356.5846 -5.0453 1.4677 -10.7316 2.5957 -9.1135 3.1140 -801.4768 -563.7617 -344.0592 2.6222 -2.6574 -3.8513 0 -624.4308043 4.173E-9 4.63E-5 -0.7934613,-0.3575598,1.1510211,-0.0641008,0.0444965,0.1235317 C01 [X(C16H26)] -0.0084126 0.01673 0.0057155 @ 0.000113658 -0.000024690 -0.000095451 -0.000207606 -0.000101133 0.000057390 -0.000061384 0.000100283 0.000070310 0.000173842 0.000003537 -0.000025261 -0.000047923 -0.000003759 -0.000058440 -0.000009166 0.000061990 -0.000048516 0.000093954 0.000045773 0.000057610 0.000106323 0.000008006 0.000061443 -0.000102877 -0.000093880 -0.000036274 0.000005736 0.000068592 -0.000045287 -0.000045045 0.000002596 -0.000039132 0.000014180 0.000018923 -0.000017886 0.000005495 -0.000069047 0.000062464 -0.000076863 -0.000037229 -0.000055585 0.000080832 -0.000021935 0.000005568 0.000021423 -0.000006469 0.000041348 -0.000037249 0.000014241 0.000008523 0.000064689 -0.000013579 0.000009869 -0.000017229 0.000008452 -0.000029272 -0.000017211 -0.000014744 0.000017434 -0.000012715 0.000012483 0.000027557 -0.000016221 0.000010426 -0.000006860 0.000004706 0.000025438 0.000003525 -0.000010589 0.000000245 0.000010548 -0.000012258 -0.000034404 -0.000002636 -0.000020694 0.000000890 -0.000017004 0.000025980 -0.000019739 -0.000044627 -0.000006077 0.000026841 0.000022189 -0.000026380 -0.000027381 0.000027013 -0.000009778 -0.000001141 0.000020128 0.000039728 0.000035996 0.000044671 -0.000010287 -0.000014667 0.000035445 0.000028446 0.000020153 -0.000005538 -0.000004129 -0.000006932 0.000028769 0.000054589 0.000014920 -0.000053109 -0.000030314 0.000023285 -0.000026933 -0.000009198 -0.000001112 0.000014328 0.000008584 -0.000027755 0.000012002 -0.000013433 0.000014856 -0.000010309 -0.000025365 0.000007413 -0.000000355 -0.000004923 0.000008060 -0.000018712 -0.000007249 -0.000013803 -0.000000945 192.17119999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:42CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7s11;s8s12;s9;s10s15;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000282803 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H26)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:42CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7s11;s8s12;s9;s10s15;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7029.inp" -scrdir="/scratch/" chk=000282803-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282803 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 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 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 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 (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| 0.000190 0.000048 0.027606 0.005361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.749428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.9389589263 212 488 212 61 61 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 42 42 42 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 0 192.17119999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:42CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7s11;s8s12;s9;s10s15;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.576312 0.000000 1.560119 2.485081 0.000000 2.511681 1.572542 2.437337 0.000000 2.427269 2.489314 1.559106 1.566567 0.000000 1.552125 2.574205 2.591417 3.487882 3.172370 0.000000 2.592715 1.551754 3.775555 2.631639 3.571432 2.749103 0.000000 2.605394 3.899551 1.548704 3.899140 2.659310 2.989087 4.992408 0.000000 3.528451 2.580851 3.207853 1.554487 2.593035 4.809018 3.778113 4.677764 0.000000 3.886868 3.901980 2.651731 2.620219 1.548409 4.640901 5.004919 3.317463 2.981747 0.000000 2.538472 3.059396 3.947184 4.354670 4.478161 1.550211 2.572173 4.455072 5.610511 6.008553 0.000000 2.557295 3.943681 3.001101 4.654076 3.887888 1.543518 4.292474 2.547571 5.880337 5.109366 2.585971 0.000000 2.876094 2.545887 4.373350 3.957878 4.622263 2.583838 1.548828 5.313049 5.054162 6.151339 1.564658 3.964035 0.000000 3.011573 4.367444 2.598349 4.573754 3.364287 2.532804 5.034602 1.548344 5.691554 4.203972 3.936333 1.546599 5.113341 0.000000 4.677552 3.959227 3.903617 2.586351 3.005072 5.868252 5.109529 5.125014 1.544961 2.539211 6.874231 6.751277 6.455221 6.230488 0.000000 4.564848 4.359723 3.354114 3.030757 2.596088 5.661655 5.645000 4.198583 2.532291 1.546787 6.920129 6.215043 6.850012 5.389530 1.545668 0.000000 1.110301 2.228890 2.208135 3.366647 3.391299 2.159641 3.188905 2.995118 4.067780 4.738766 2.714819 2.843909 3.068973 3.495883 5.296621 5.203840 0.000000 2.197097 1.109837 3.066144 2.194380 3.287502 3.405685 2.156604 4.509012 2.524562 4.534145 3.643845 4.691493 2.894682 5.170508 4.049672 4.645566 2.348800 0.000000 2.177062 2.824166 1.110838 2.695704 2.168477 3.511912 4.314139 2.156288 2.887950 2.863660 4.699579 3.908321 4.939794 3.507494 3.539802 3.020774 2.419726 3.021502 0.000000 3.339492 2.220051 3.386344 1.109829 2.206744 3.975180 2.641640 4.732978 2.169634 3.026050 4.693404 5.230006 4.142924 5.183529 2.910361 3.550589 4.268540 2.898685 3.772696 0.000000 2.685039 2.846156 2.168039 2.179900 1.110352 2.841376 3.491792 2.868118 3.506787 2.152473 4.158901 3.518647 4.464605 3.030337 3.907055 3.503636 3.764506 3.850988 3.071957 2.399256 0.000000 2.170883 2.728484 2.846347 3.255428 2.865033 1.110858 2.672911 3.292029 4.745897 4.262867 2.162209 2.140264 2.912453 2.699349 5.653997 5.460428 3.069682 3.759877 3.884977 3.473835 2.197061 0.000000 3.007062 2.198335 3.952080 2.761183 3.441486 2.772722 1.108874 5.025709 4.137410 4.799779 2.804728 4.241026 2.186685 4.854800 5.245032 5.670394 3.834407 3.069589 4.682259 2.452934 3.048924 2.259216 0.000000 3.532683 2.190303 4.620908 3.011222 4.263314 3.852558 1.107684 5.954156 3.840462 5.556803 3.534964 5.394938 2.195569 6.105407 5.187554 5.998276 4.021132 2.391570 4.999683 2.808590 4.288973 3.742239 1.773642 0.000000 2.963209 4.378033 2.169507 4.603339 3.563117 3.462896 5.530903 1.110124 5.189611 4.202612 4.740546 2.835609 5.644504 2.165312 5.720411 4.818327 2.933668 4.776056 2.360949 5.544626 3.902883 4.038697 5.737397 6.475950 0.000000 3.548170 4.640322 2.191456 4.286580 2.856206 3.972650 5.792534 1.108708 4.902994 2.956531 5.485447 3.510821 6.284711 2.193412 5.009266 3.816673 4.006213 5.250356 2.569614 5.059570 3.111314 4.073947 5.730481 6.698663 1.772828 0.000000 3.332365 2.704237 2.985807 2.189122 2.929249 4.801778 4.114698 4.399992 1.109907 3.381905 5.596017 5.738810 5.141829 5.581617 2.167177 2.775381 3.593640 2.356708 2.335319 3.080601 3.956849 4.981951 4.662739 4.274494 4.686077 4.686180 0.000000 4.154259 2.891098 4.151188 2.182139 3.537197 5.377509 3.775349 5.670211 1.108466 3.996988 5.923086 6.605436 5.083539 6.595295 2.197286 3.504229 4.610591 2.590183 3.851853 2.432685 4.314453 5.310173 4.235722 3.515744 6.146375 5.973830 1.773591 0.000000 4.595958 4.393012 3.559612 2.977750 2.171737 5.148400 5.240724 4.205559 3.437018 1.110143 6.446903 5.705035 6.505628 4.828650 2.812686 2.163439 5.553348 5.111378 3.900325 2.969371 2.361956 4.551443 4.842376 5.700741 5.177598 3.834012 4.099548 4.284216 0.000000 4.263374 4.635938 2.840449 3.558926 2.187878 4.862668 5.749696 2.947366 3.973840 1.108724 6.347333 4.989816 6.734986 3.812980 3.505818 2.193485 5.047092 5.300305 3.102915 4.025917 2.559258 4.532437 5.506994 6.424865 3.824675 2.267412 4.185748 5.032872 1.773577 0.000000 2.926395 3.684900 4.329598 5.084536 5.162102 2.181574 3.425292 4.671931 6.184832 6.670238 1.109144 2.732155 2.204506 4.205650 7.492554 7.483202 2.671213 4.034208 4.940698 5.573247 4.974078 3.067831 3.845483 4.303076 4.699022 5.764391 5.982843 6.508841 7.234018 6.929864 0.000000 3.483580 3.948271 4.750586 5.092217 5.117974 2.178724 3.193148 5.084821 6.462126 6.602290 1.108119 2.897228 2.208338 4.261250 7.651793 7.660885 3.772658 4.634234 5.615000 5.256339 4.581465 2.406396 3.102757 4.094781 5.453715 6.060151 6.557607 6.763345 6.913835 6.887777 1.774808 0.000000 3.519167 4.751904 4.039033 5.478966 4.731081 2.188093 4.797706 3.514847 6.809956 5.924531 2.792892 1.108854 4.300534 2.196037 7.670409 7.143348 3.822314 5.554851 4.993904 5.903173 4.159076 2.503309 4.590515 5.893389 3.826037 4.362119 6.754537 7.487090 6.389217 5.768646 2.950900 2.667994 0.000000 2.806328 4.306724 3.328822 5.191384 4.525266 2.184337 4.774738 2.802544 6.239267 5.731105 2.866793 1.111317 4.230789 2.186632 7.188148 6.653745 2.643370 4.833472 3.997305 5.905935 4.373311 3.071402 4.947509 5.834384 2.638293 3.828750 5.905920 6.946354 6.460414 5.587751 2.569597 3.340282 1.782640 0.000000 3.950012 3.510977 5.414917 4.801822 5.524993 3.444038 2.196276 6.311209 5.913910 7.029436 2.207862 4.742699 1.106654 5.957652 7.294603 7.773835 4.161284 3.838758 6.022033 4.783236 5.243558 3.591371 2.556893 2.499580 6.678507 7.269493 6.101146 5.820121 7.266008 7.638315 2.804524 2.358098 4.866500 5.056019 0.000000 3.082393 2.748245 4.611111 4.288457 5.071739 3.187077 2.168130 5.606983 5.105020 6.575000 2.203785 4.450699 1.108491 5.615195 6.600160 7.067897 2.908676 2.662770 4.955643 4.640363 5.128991 3.756231 3.088870 2.530100 5.753348 6.611980 5.000822 5.049542 7.049510 7.175772 2.345455 3.023189 4.913356 4.461080 1.773641 0.000000 4.023863 5.443282 3.539750 5.643133 4.363221 3.502379 6.106389 2.184402 6.688686 5.001691 4.768239 2.196512 6.066698 1.107602 7.135107 6.151981 4.343940 6.195392 4.308868 6.264623 4.043356 3.714407 5.921888 7.187256 2.451990 2.537214 6.511389 7.628382 5.629052 4.415561 4.881276 4.992604 2.530059 2.533480 6.877009 6.531589 0.000000 3.406528 4.481320 2.931053 4.440436 3.152195 2.781121 4.991244 2.193897 5.683135 3.872099 4.199458 2.176762 5.270272 1.109405 6.087463 5.255962 4.146031 5.428497 3.951053 4.841676 2.513888 2.479273 4.578445 6.031254 3.088232 2.507582 5.784253 6.573200 4.265874 3.492501 4.709936 4.355065 2.518019 3.096789 6.016729 5.942192 1.778134 0.000000 5.501223 4.756632 4.744609 3.540434 4.040494 6.800633 5.934761 5.939775 2.189372 3.507745 7.746340 7.671733 7.243269 7.158069 1.107682 2.195392 5.974290 4.625742 4.178178 3.884033 4.991039 6.673945 6.183519 5.897501 6.404548 5.788752 2.499270 2.521022 3.805070 4.359931 8.290795 8.582773 8.634328 8.012960 8.086230 7.259588 8.024400 7.094514 0.000000 5.224340 4.352931 4.541633 2.853289 3.334893 6.226563 5.240483 5.740139 2.187188 2.784648 7.192277 7.185227 6.702758 6.664299 1.110347 2.180640 5.979223 4.587129 4.394225 2.740794 3.996880 5.825665 5.193077 5.224302 6.470063 5.594316 3.090905 2.541307 2.601315 3.807603 7.933694 7.857561 8.008062 7.753811 7.427318 6.978120 7.596366 6.345066 1.781793 0.000000 5.630804 5.442245 4.345847 4.050823 3.539668 6.655170 6.673906 4.982979 3.502248 2.184309 7.958962 7.113837 7.915643 6.142805 2.195543 1.107591 6.277593 5.736033 4.024235 4.416363 4.308330 6.383396 6.619591 6.993703 5.602748 4.401682 3.780389 4.361646 2.459486 2.531495 8.540231 8.654220 8.004249 7.580634 8.815432 8.164104 6.806346 5.928829 2.528320 2.527724 0.000000 4.411208 4.439938 3.127329 3.403877 2.917472 5.647472 5.882475 3.861264 2.780225 2.194378 6.906461 6.065949 6.920521 5.249586 2.177929 1.109369 4.841328 4.569364 2.486161 4.174555 3.938304 5.657104 6.066927 6.297218 4.248701 3.499601 2.560974 3.789052 3.089320 2.518512 7.315553 7.737668 7.074662 6.328626 7.923720 7.002105 5.931924 5.340221 2.522522 3.093605 1.778567 0.000000 C16H26 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 0 192.17119999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:42CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7s11;s8s12;s9;s10s15;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8178038 0.4515059 0.3190132 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= 11026 NPrTT= 54370 LenC2= 10470 LenP2D= 34974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.94D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 210 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -624.044416982962 -624.140278182254 -0.095861199292 -624.426379354678 -0.286101172424 -624.427905461988 -0.001526107311 -624.430654223539 -0.002748761551 -624.430697518500 -0.000043294961 -624.430700216740 -0.000002698240 -624.430798980931 -0.000098764191 -624.430799703178 -0.000000722247 -624.430799704407 -0.000000001229 -624.430799719083 -0.000000014676 -624.430799719916 -0.000000000834 -624.430799719942 -0.000000000025 -624.430799719942 -0.000000000001 -624.430799720 14 6.208712026165e+02 -3.889716013796e+03 1.423475052534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738097. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.21D-15 1.00D-09 XBig12= 1.39D+02 1.68D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.21D-15 1.00D-09 XBig12= 6.31D+00 2.51D-01. 126 vectors produced by pass 2 Test12= 9.21D-15 1.00D-09 XBig12= 1.30D-02 8.13D-03. 126 vectors produced by pass 3 Test12= 9.21D-15 1.00D-09 XBig12= 3.16D-06 1.27D-04. 51 vectors produced by pass 4 Test12= 9.21D-15 1.00D-09 XBig12= 2.68D-10 1.10D-06. 3 vectors produced by pass 5 Test12= 9.21D-15 1.00D-09 XBig12= 1.86D-14 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 558 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.766 0.707 163.395 0.285 0.273 128.996 255.169 -0.335 252.360 2.066 -0.815 248.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3694.700S 2018-03-26T11:39:00.000+02:00 -9.88318 -9.88251 -9.88251 -9.88250 -9.88237 -9.88122 -9.88082 -9.88063 -9.88053 -9.88041 -9.87973 -9.87959 -9.87928 -9.87885 -9.87854 -9.87851 -0.77384 -0.73337 -0.71179 -0.69184 -0.66225 -0.65032 -0.62803 -0.62177 -0.56018 -0.54254 -0.53448 -0.52647 -0.50261 -0.48854 -0.46218 -0.44567 -0.42373 -0.41426 -0.39859 -0.38904 -0.38243 -0.37993 -0.37550 -0.36616 -0.35790 -0.33903 -0.33521 -0.32701 -0.31339 -0.31057 -0.30400 -0.30045 -0.29649 -0.29029 -0.28674 -0.28333 -0.27881 -0.27285 -0.27048 -0.25000 -0.24714 -0.23777 -0.23183 -0.23033 -0.22540 0.07376 0.07697 0.08933 0.09663 0.10016 0.10586 0.10905 0.11298 0.12513 0.12713 0.13477 0.13606 0.13905 0.14234 0.14906 0.15909 0.16348 0.16606 0.16753 0.17083 0.17751 0.18547 0.18794 0.18931 0.19359 0.19726 0.19810 0.20305 0.20792 0.20942 0.21396 0.22008 0.22779 0.22949 0.23742 0.24364 0.24957 0.25388 0.25537 0.25719 0.26244 0.27399 0.28053 0.29092 0.29309 0.29878 0.30910 0.32179 0.32512 0.33690 0.34328 0.34642 0.35172 0.36379 0.37505 0.37717 0.38204 0.39656 0.40087 0.40491 0.42105 0.42468 0.43275 0.43575 0.44571 0.46246 0.47151 0.47797 0.48411 0.48677 0.49051 0.50162 0.51054 0.51258 0.52908 0.53654 0.54585 0.55807 0.57252 0.57433 0.58238 0.59982 0.62604 0.65804 0.66738 0.70639 0.72924 0.75694 0.75933 0.77248 0.80253 0.81514 0.84903 0.87036 0.87845 0.91042 0.93231 0.95277 0.96594 0.98055 0.99001 1.00455 1.00978 1.03674 1.04815 1.05686 1.06464 1.08948 1.09442 1.10729 1.11120 1.13015 1.14208 1.14955 1.15188 1.16362 1.18103 1.18118 1.19154 1.20325 1.20939 1.22501 1.24379 1.26086 1.27488 1.34852 1.37938 1.39480 1.41361 1.42416 1.43388 1.51673 1.52477 1.62998 1.67308 22.44857 22.52122 22.58296 22.59936 22.62269 22.64706 22.65304 22.66345 22.68424 22.69019 22.70482 22.71414 22.72648 22.73656 22.75461 22.76926 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 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 -0.230629 -0.074622 -0.156799 -0.156297 -0.127556 0.010930 -0.490379 -0.462420 -0.482711 -0.468988 -0.501257 -0.472737 -0.409057 -0.417832 -0.383430 -0.402371 0.227732 0.203848 0.209038 0.214956 0.207726 0.207236 0.195748 0.204204 0.194073 0.196791 0.200129 0.204971 0.193871 0.196769 0.202894 0.207618 0.195679 0.192237 0.194599 0.198816 0.198434 0.199713 0.194526 0.187965 0.199707 0.196875 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 C C C C C C C C C C C C C C C C -0.002896 0.129227 0.052239 0.058658 0.080170 0.218165 -0.090426 -0.071555 -0.077611 -0.078348 -0.090745 -0.084821 -0.015642 -0.019686 -0.000939 -0.005789 0.00000 8.22096906e-03 -1.67792481e-02 5.73751385e-03 1.79765519e+02 7.07190361e-01 1.63395463e+02 2.84681397e-01 2.72757025e-01 1.28995776e+02 -19.2935 -5.3742 -0.0008 -0.0006 -0.0005 15.2935 64.8635 96.2957 121.7727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.6689 96.2609 121.7639 132.9663 187.0221 213.0525 249.0441 267.1114 277.6586 318.1456 331.2059 359.9378 370.7117 402.3576 439.2530 446.6890 453.7521 507.6083 548.5133 582.2468 604.8650 613.5351 685.9146 745.2357 775.6105 792.0388 826.1804 832.8382 847.4311 854.5204 866.9787 872.9284 888.1056 894.5759 909.1430 937.9169 945.4736 975.7040 991.3488 1002.6559 1030.1981 1043.8161 1053.6553 1059.4887 1062.6787 1069.3016 1081.7419 1090.3360 1099.5255 1107.4457 1122.3019 1129.9479 1134.5462 1142.9348 1164.9798 1183.1096 1190.1027 1204.4074 1224.7466 1227.6916 1236.3492 1238.6934 1257.9294 1266.7421 1280.1164 1282.0466 1288.7112 1296.2166 1299.6497 1309.8957 1311.6604 1317.9986 1323.9103 1327.7249 1332.3107 1333.2479 1336.6388 1340.7093 1342.7643 1346.4932 1348.3252 1360.0076 1362.5764 1376.1541 1457.0519 1461.3130 1465.2402 1465.8170 1467.9485 1471.1767 1475.5935 1476.2001 1480.9893 1481.8920 2936.9314 2945.0590 2947.9196 2951.5415 2955.7535 2959.3027 2960.6602 2961.4714 2963.3930 2965.2899 2967.3372 2970.3583 2971.1802 2976.5753 2979.5212 2981.5881 3008.1504 3010.0450 3012.1769 3015.8667 3017.8613 3023.9776 3028.0425 3030.8737 3035.8031 3043.4652 2.5780 3.0218 2.7699 2.3199 2.3655 2.0898 2.5651 2.7923 2.4247 2.7151 1.8302 2.3329 2.0950 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