Gaussian 09 GINC-KIMIK2024 CBGUSER 000212873 EM64L-G09RevD.01 17-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 250.18739999999985 0 1 AuxInfo=1/0/N:19,20,17,18,16,15,11,12,13,8,9,10,5,6,7,14,4,3,2,1/E:(1,2)(3,4)(7,8,9)(10,11,12)(13,14,15)/CRV:16.3,19.1/rA:49OO1NCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s4;s1;s3s15;s3;s3;s17;s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30393.inp" -scrdir="/scratch/" chk=000212873.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 000212873 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 15 14 16 17 18 8 9 10 14 8 11 12 21 9 11 13 22 10 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 16 36 37 38 39 19 40 41 20 42 43 44 45 46 47 48 49 1.3767 1.4607 1.2097 1.4968 1.5001 1.5031 1.5459 1.5465 1.5466 1.5321 1.5434 1.5444 1.5443 1.1129 1.5443 1.5442 1.5442 1.1128 1.5442 1.5442 1.5442 1.1128 1.1054 1.1051 1.1038 1.1064 1.1064 1.1042 1.1037 1.1038 1.1037 1.1039 1.104 1.1037 1.5352 1.1024 1.106 1.112 1.1112 1.5297 1.1141 1.1111 1.5288 1.1194 1.1104 1.0944 1.0988 1.0954 1.095 1.0984 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 16 17 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 24 4 4 4 6 6 26 4 4 4 7 7 28 5 5 5 6 6 30 5 5 5 7 7 32 6 6 6 7 7 34 1 1 2 1 1 1 16 16 36 3 3 3 15 15 38 3 3 3 19 19 40 3 3 3 20 20 42 17 17 17 44 44 45 18 18 18 47 47 48 1 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 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 15 17 18 18 9 10 14 10 14 14 11 12 21 12 21 21 11 13 22 13 22 22 12 13 23 13 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 7 34 35 34 35 35 2 4 4 16 36 37 36 37 37 15 38 39 38 39 39 19 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 118.341 111.7313 110.7921 111.4219 109.7235 109.7211 108.9863 109.8613 109.3453 109.1842 109.5071 109.5083 109.2189 109.489 109.5529 109.5509 109.4647 109.4766 109.2229 109.5381 109.5801 109.5444 109.4619 109.4751 109.22 109.5419 109.5804 109.5475 109.0521 110.3789 110.4344 110.6735 110.6724 105.602 109.0081 110.5648 109.9565 110.3178 110.5499 106.4274 109.0132 109.9918 110.5487 110.5665 110.3347 106.3689 109.5316 110.2747 110.2205 110.3272 110.2252 106.2205 109.5328 110.2354 110.2677 110.2362 110.3084 106.2189 109.5696 110.2681 110.2252 110.2575 110.2216 106.2567 121.3699 109.8047 128.8251 109.0097 101.5975 109.2675 113.1335 112.9404 110.24 107.7865 113.6741 109.964 109.7232 109.7144 105.9495 110.2308 107.7753 112.8783 108.9838 110.2453 106.5663 109.7106 108.6495 112.7651 109.1749 110.3422 106.0746 111.0331 110.701 112.1177 107.9008 107.9286 106.9652 110.7968 110.7951 112.1739 107.8279 108.0579 107.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 9 9 10 10 11 11 11 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 11 11 11 21 21 21 11 11 11 13 13 13 22 22 22 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 12 12 12 13 13 13 23 23 23 10 10 10 13 13 13 23 23 23 10 10 10 12 12 12 23 23 23 1 1 1 36 36 36 37 37 37 3 3 3 40 40 40 41 41 41 3 3 3 42 42 42 43 43 43 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 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 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 4 16 36 37 15 38 39 15 38 39 19 40 41 19 40 41 20 42 43 20 42 43 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 1 2 1 2 1 2 4 24 25 4 24 25 4 24 25 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 4 26 27 4 26 27 4 26 27 5 30 31 5 30 31 5 30 31 7 34 35 7 34 35 7 34 35 4 28 29 4 28 29 4 28 29 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 3 38 39 3 38 39 3 38 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 -0.5097 179.3077 83.9109 -156.4258 -39.9477 -152.0717 86.0825 -32.5041 83.0448 -38.801 -157.3876 72.9374 -168.2321 -50.828 -162.5301 -43.6996 73.7045 -157.6609 -38.3766 78.9171 77.2806 -163.4351 -46.1413 -60.4012 177.8141 61.4174 60.3908 -61.3939 -177.7906 179.8958 58.1111 -58.2856 60.4303 -61.0019 -178.2326 -60.2769 178.2909 61.0602 179.9136 58.4814 -58.7493 -60.4274 178.1897 61.019 60.2813 -61.1016 -178.2724 -179.8111 58.806 -58.3648 179.2484 -0.9517 59.3113 -120.8887 -60.9137 118.8862 60.0346 -178.3593 -61.6398 -60.032 61.5741 178.2937 -179.9979 -58.3918 58.3278 -60.1611 61.4384 178.401 59.9172 -178.4832 -61.5206 -179.9241 -58.3245 58.6381 60.1644 -178.3736 -61.4082 -59.9132 61.5488 178.5142 179.9269 -58.6112 58.3543 -60.1019 61.4805 178.9231 59.9794 -178.4382 -60.9956 179.9205 -58.497 58.9456 60.1915 -61.3765 -178.3735 -59.8522 178.5799 61.5828 179.9499 58.382 -58.6151 -60.2608 61.2725 178.2781 59.7756 -178.6912 -61.6855 179.9952 -58.4715 58.5342 60.1039 -178.8638 -61.4726 -59.9794 61.053 178.4441 -179.9217 -58.8893 58.5018 -60.1966 178.342 61.3515 59.8458 -61.6157 -178.6061 -179.9499 58.5886 -58.4018 60.2611 -61.2785 -178.2757 -59.7732 178.6872 61.69 -179.9975 58.4629 -58.5343 -146.4944 -22.2321 93.7798 101.2703 -134.4673 -18.4554 -24.8395 99.4228 -144.5653 170.3932 50.5686 -68.7909 52.3035 -67.5211 173.1194 -64.3286 175.8468 56.4874 170.2166 50.5764 -68.9292 51.2555 -68.3848 172.1097 -64.9492 175.4105 55.905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 15931 NPrTT= 79113 LenC2= 13848 LenP2D= 43510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.26D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00251 0.00358 0.00378 0.00464 0.00498 0.00600 0.00925 0.00930 0.00931 0.01071 0.01080 0.01083 0.01511 0.01870 0.02692 0.02725 0.02853 0.03882 0.04074 0.04097 0.04165 0.04386 0.04444 0.04495 0.04550 0.04572 0.04622 0.04634 0.04680 0.04770 0.04829 0.04894 0.04951 0.05008 0.05231 0.05252 0.05389 0.05426 0.05482 0.05525 0.05533 0.05601 0.05652 0.05740 0.06065 0.06142 0.06219 0.06624 0.07147 0.07166 0.07607 0.07727 0.07732 0.07737 0.07752 0.07754 0.07776 0.07838 0.08508 0.08678 0.08725 0.08816 0.09031 0.09385 0.09455 0.09480 0.09546 0.11744 0.12661 0.12818 0.12916 0.14532 0.14746 0.14878 0.15538 0.15941 0.16002 0.16016 0.16074 0.16212 0.18592 0.19330 0.20870 0.22088 0.22927 0.24186 0.24608 0.24647 0.24717 0.25027 0.25241 0.25328 0.25635 0.25768 0.25794 0.25935 0.27687 0.27955 0.28119 0.28244 0.28396 0.29350 0.29545 0.29558 0.30180 0.31410 0.31824 0.32227 0.32288 0.32304 0.32307 0.32344 0.32463 0.32566 0.32838 0.32996 0.33021 0.33057 0.33095 0.33139 0.33224 0.33246 0.33258 0.33261 0.33271 0.33272 0.33273 0.33351 0.33382 0.33482 0.33819 0.33869 0.33916 0.34263 0.34378 0.34386 0.35020 0.40955 0.51234 0.87476 RFO step: Lambda=-4.51456185D-08. 1 2 0.00074518 0.00000040 0.00000022 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 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 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 2.64849 2.82301 2.37243 2.80155 2.80871 2.81750 2.93807 2.95444 2.96134 2.88789 2.93121 2.93451 2.93392 2.09343 2.93408 2.93434 2.93440 2.09395 2.93373 2.93521 2.93430 2.09402 2.09028 2.09208 2.09504 2.08877 2.09044 2.09448 2.09511 2.09494 2.09470 2.09492 2.09473 2.09455 2.91218 2.07911 2.08548 2.10592 2.08632 2.91092 2.08869 2.11642 2.91062 2.08937 2.11475 2.09022 2.08604 2.08877 2.09025 2.08615 2.08876 2.02601 1.98793 1.96113 1.97785 1.90869 1.90555 1.91258 1.89374 1.93635 1.90659 1.91300 1.91171 1.90231 1.91069 1.91364 1.91243 1.91484 1.91012 1.90008 1.91026 1.91528 1.91321 1.91397 1.91102 1.89932 1.90969 1.91548 1.91431 1.91831 1.91352 1.91345 1.93024 1.92725 1.86025 1.91496 1.91199 1.91207 1.91952 1.92975 1.87512 1.91374 1.90957 1.91235 1.92920 1.91982 1.87881 1.90957 1.92039 1.92102 1.92180 1.91966 1.87119 1.91041 1.92150 1.92043 1.91843 1.92126 1.87157 1.91085 1.92090 1.91909 1.92161 1.91852 1.87263 2.13334 1.94813 2.20146 1.93378 1.82841 1.90010 1.94112 1.93134 1.92629 1.90844 1.95865 1.91524 1.90653 1.90214 1.87187 1.97211 1.87616 1.94508 1.89316 1.91599 1.85653 1.97153 1.88162 1.93618 1.90159 1.91683 1.85154 1.92758 1.92218 1.95278 1.89837 1.87702 1.88425 1.92616 1.92246 1.95461 1.89775 1.87823 1.88293 0.01431 3.13291 1.47135 -2.71695 -0.65640 -2.50367 1.66113 -0.41820 1.50037 -0.61802 -2.69735 1.27640 -2.91861 -0.89073 -2.73593 -0.64775 1.38013 -2.64964 -0.54762 1.47263 1.34928 -2.83189 -0.81163 -1.03278 3.12517 1.08869 1.03682 -1.08841 -3.12490 3.12436 0.99913 -1.03736 1.02887 -1.07998 -3.13277 -1.04806 3.12627 1.07348 3.14054 1.03169 -1.02110 -1.03206 3.13262 1.07661 1.04685 -1.07165 -3.12766 -3.12330 1.04138 -1.01463 3.03404 -0.13163 0.92467 -2.24100 -1.16224 1.95528 1.04656 -3.12140 -1.06664 -1.05003 1.06520 3.11996 3.14099 -1.02697 1.02779 -1.04864 1.06490 3.12325 1.04856 -3.12108 -1.06273 -3.13613 -1.02260 1.03576 1.04953 -3.12304 -1.06391 -1.04846 1.06215 3.12129 3.13550 -1.03708 1.02206 -1.03994 1.06435 3.13235 1.05626 -3.12263 -1.05464 -3.13611 -1.03182 1.03618 1.04787 -1.06482 -3.12320 -1.04825 3.12225 1.06388 3.13476 1.02207 -1.03630 -1.05041 1.06403 3.12329 1.04859 -3.12015 -1.06089 -3.13315 -1.01870 1.04056 1.04144 -3.13510 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0.00001 -0.00008 -0.00010 -0.00008 0.00007 0.00000 0.00009 0.00002 -0.00005 0.00004 -0.00001 -0.00007 0.00001 0.00023 0.00051 0.00028 0.00056 0.00030 0.00059 0.00001 0.00008 -0.00006 0.00001 0.00009 -0.00006 0.00001 0.00009 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00002 0.00004 -0.00001 0.00003 0.00005 0.00000 0.00001 0.00001 0.00005 0.00001 0.00001 0.00005 0.00003 0.00002 0.00006 0.00002 -0.00002 0.00003 0.00000 -0.00004 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00068 0.00062 0.00046 0.00040 0.00035 0.00018 0.00055 0.00049 0.00033 -0.00044 -0.00037 -0.00037 -0.00041 -0.00035 -0.00035 -0.00052 -0.00046 -0.00046 -0.00098 -0.00097 -0.00092 -0.00087 -0.00085 -0.00080 -0.00075 -0.00073 -0.00069 2.64847 2.82294 2.37245 2.80153 2.80875 2.81756 2.93807 2.95453 2.96140 2.88778 2.93120 2.93452 2.93394 2.09343 2.93410 2.93437 2.93438 2.09397 2.93375 2.93523 2.93430 2.09404 2.09029 2.09208 2.09503 2.08879 2.09043 2.09448 2.09511 2.09495 2.09470 2.09492 2.09472 2.09456 2.91220 2.07912 2.08549 2.10589 2.08630 2.91091 2.08867 2.11639 2.91064 2.08940 2.11476 2.09024 2.08605 2.08879 2.09026 2.08615 2.08875 2.02605 1.98800 1.96091 1.97780 1.90868 1.90555 1.91258 1.89368 1.93630 1.90672 1.91299 1.91171 1.90234 1.91069 1.91364 1.91241 1.91484 1.91013 1.90009 1.91025 1.91526 1.91320 1.91397 1.91100 1.89934 1.90969 1.91550 1.91429 1.91834 1.91358 1.91349 1.93022 1.92725 1.86014 1.91496 1.91198 1.91202 1.91955 1.92977 1.87513 1.91376 1.90953 1.91234 1.92926 1.91983 1.87877 1.90957 1.92041 1.92103 1.92181 1.91966 1.87113 1.91042 1.92148 1.92043 1.91845 1.92128 1.87153 1.91086 1.92092 1.91908 1.92162 1.91853 1.87260 2.13343 1.94814 2.20137 1.93369 1.82871 1.90003 1.94104 1.93137 1.92621 1.90845 1.95860 1.91545 1.90653 1.90207 1.87177 1.97209 1.87613 1.94501 1.89319 1.91602 1.85659 1.97168 1.88151 1.93623 1.90148 1.91690 1.85146 1.92760 1.92213 1.95282 1.89833 1.87704 1.88425 1.92629 1.92238 1.95460 1.89771 1.87821 1.88295 0.01387 3.13274 1.47149 -2.71677 -0.65619 -2.50401 1.66081 -0.41850 1.50023 -0.61813 -2.69744 1.27525 -2.91974 -0.89184 -2.73737 -0.64918 1.37872 -2.64948 -0.54758 1.47254 1.34958 -2.83170 -0.81158 -1.03276 3.12517 1.08876 1.03677 -1.08849 -3.12490 3.12446 0.99921 -1.03721 1.02884 -1.08003 -3.13281 -1.04806 3.12626 1.07348 3.14046 1.03159 -1.02118 -1.03200 3.13263 1.07670 1.04687 -1.07169 -3.12763 -3.12331 1.04131 -1.01462 3.03427 -0.13112 0.92495 -2.24044 -1.16194 1.95586 1.04656 -3.12132 -1.06670 -1.05002 1.06529 3.11990 3.14100 -1.02688 1.02773 -1.04865 1.06493 3.12323 1.04855 -3.12106 -1.06275 -3.13617 -1.02259 1.03572 1.04954 -3.12301 -1.06393 -1.04844 1.06219 3.12128 3.13553 -1.03702 1.02206 -1.03993 1.06436 3.13239 1.05628 -3.12262 -1.05458 -3.13608 -1.03179 1.03624 1.04789 -1.06484 -3.12316 -1.04824 3.12221 1.06389 3.13478 1.02205 -1.03627 -1.05042 1.06405 3.12327 1.04859 -3.12012 -1.06090 -3.13317 -1.01870 1.04052 1.04140 -3.13514 -1.06275 -1.05411 1.05253 3.12492 3.13686 -1.03968 1.03271 -1.04893 3.12179 1.06403 1.04739 -1.06508 -3.12284 -3.13450 1.03621 -1.02155 1.05051 -1.06354 -3.12286 -1.04762 3.12151 1.06220 3.13353 1.01948 -1.03983 -3.03463 -0.88506 1.15481 1.22211 -2.91151 -0.87164 -0.92540 1.22417 -3.01915 3.12128 1.02422 -1.07154 1.04293 -1.05413 3.13329 -0.97902 -3.07608 1.11134 3.11964 1.02404 -1.07142 1.02919 -1.06642 3.12131 -0.99178 -3.08739 1.10034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.005061 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.961534e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 15 14 16 17 18 8 9 10 14 8 11 12 21 9 11 13 22 10 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 16 36 37 38 39 19 40 41 20 42 43 44 45 46 47 48 49 1.4015 1.4939 1.2554 1.4825 1.4863 1.491 1.5548 1.5634 1.5671 1.5282 1.5511 1.5529 1.5526 1.1078 1.5526 1.5528 1.5528 1.1081 1.5525 1.5532 1.5528 1.1081 1.1061 1.1071 1.1086 1.1053 1.1062 1.1084 1.1087 1.1086 1.1085 1.1086 1.1085 1.1084 1.5411 1.1002 1.1036 1.1144 1.104 1.5404 1.1053 1.12 1.5402 1.1056 1.1191 1.1061 1.1039 1.1053 1.1061 1.1039 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 16 17 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 24 4 4 4 6 6 26 4 4 4 7 7 28 5 5 5 6 6 30 5 5 5 7 7 32 6 6 6 7 7 34 1 1 2 1 1 1 16 16 36 3 3 3 15 15 38 3 3 3 19 19 40 3 3 3 20 20 42 17 17 17 44 44 45 18 18 18 47 47 48 1 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 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 15 17 18 18 9 10 14 10 14 14 11 12 21 12 21 21 11 13 22 13 22 22 12 13 23 13 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 7 34 35 34 35 35 2 4 4 16 36 37 36 37 37 15 38 39 38 39 39 19 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.082 113.9001 112.3642 113.3224 109.3601 109.1802 109.5829 108.5034 110.9447 109.2396 109.6069 109.5327 108.9946 109.4747 109.6436 109.5743 109.7124 109.4416 108.8666 109.4496 109.7374 109.6186 109.6623 109.4931 108.823 109.4172 109.7491 109.6818 109.9108 109.6369 109.6327 110.5949 110.4235 106.5843 109.7194 109.5489 109.5534 109.9806 110.5666 107.4364 109.6492 109.4104 109.5698 110.5351 109.9974 107.6478 109.4104 110.0301 110.0665 110.1108 109.9884 107.2111 109.4585 110.0937 110.0326 109.9179 110.0802 107.233 109.4835 110.0597 109.9559 110.1 109.9229 107.2936 122.2313 111.6198 126.1341 110.7977 104.7599 108.8678 111.2179 110.6578 110.3684 109.3458 112.2223 109.735 109.2361 108.9847 107.2505 112.9935 107.496 111.445 108.4701 109.7781 106.3713 112.9604 107.8088 110.9348 108.9531 109.8261 106.0856 110.4424 110.1326 111.8863 108.7685 107.5454 107.9595 110.361 110.1491 111.991 108.7329 107.6144 107.8841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 9 9 10 10 11 11 11 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 11 11 11 21 21 21 11 11 11 13 13 13 22 22 22 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 12 12 12 13 13 13 23 23 23 10 10 10 13 13 13 23 23 23 10 10 10 12 12 12 23 23 23 1 1 1 36 36 36 37 37 37 3 3 3 40 40 40 41 41 41 3 3 3 42 42 42 43 43 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 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 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 4 16 36 37 15 38 39 15 38 39 19 40 41 19 40 41 20 42 43 20 42 43 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 1 2 1 2 1 2 4 24 25 4 24 25 4 24 25 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 4 26 27 4 26 27 4 26 27 5 30 31 5 30 31 5 30 31 7 34 35 7 34 35 7 34 35 4 28 29 4 28 29 4 28 29 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 3 38 39 3 38 39 3 38 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 0.8198 179.5027 84.3024 -155.6698 -37.6089 -143.4498 95.1756 -23.9612 85.9647 -35.4098 -154.5467 73.1322 -167.2239 -51.0348 -156.7575 -37.1136 79.0755 -151.8131 -31.3764 84.3757 77.3082 -162.2551 -46.503 -59.1739 179.0593 62.3772 59.4056 -62.3612 -179.0433 179.0128 57.246 -59.4361 58.95 -61.8782 -179.4945 -60.0497 179.1221 61.5057 179.9397 59.1114 -58.5049 -59.1328 179.4861 61.6851 59.9801 -61.4009 -179.2019 -178.952 59.6669 -58.1341 173.8379 -7.5416 52.9797 -128.3998 -66.5913 112.0292 59.9632 -178.843 -61.114 -60.1622 61.0316 178.7606 179.9652 -58.8411 58.8879 -60.0825 61.0142 178.9491 60.0783 -178.825 -60.8901 -179.6872 -58.5905 59.3444 60.1339 -178.9371 -60.9573 -60.0722 60.8568 178.8366 179.6509 -59.4201 58.5597 -59.5839 60.983 179.4704 60.5194 -178.9137 -60.4263 -179.6858 -59.1188 59.3685 60.0383 -61.0095 -178.9459 -60.0601 178.892 60.9556 179.6084 58.5606 -59.3758 -60.1843 60.9647 178.9515 60.0798 -178.7713 -60.7845 -179.5163 -58.3673 59.6195 59.6699 -179.6282 -60.8889 -60.3947 60.3072 179.0465 179.7293 -59.5688 59.1705 -60.099 178.8654 60.9634 60.0118 -61.0238 -178.9258 -179.592 59.3724 -58.5296 60.1899 -60.9346 -178.9258 -60.0244 178.851 60.8598 179.5383 58.4137 -59.5775 -173.9102 -50.7455 66.1394 69.9985 -166.8368 -49.9519 -53.0532 70.1115 -173.0036 178.8611 58.7049 -61.3736 59.7791 -60.377 179.5445 -56.0638 -176.22 63.7015 178.7988 58.7285 -61.3349 59.0177 -61.0526 178.8841 -56.7821 -176.8524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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8.768281 8.025656 8.787407 10.269560 10.873194 10.286593 6.522484 4.528053 3.404095 1.105286 2.546880 2.161771 2.753170 10.854340 9.822893 10.881180 8.916089 8.402227 7.615900 7.629847 8.431982 8.944579 9.985240 11.348868 11.905312 11.028981 10.016231 11.364534 4.662081 4.717811 3.904575 3.604476 0.000000 5.159022 5.680372 2.163474 7.002645 9.151815 8.332201 9.347342 7.833571 6.853824 8.059915 9.031426 9.975020 9.228682 5.788016 4.184836 2.716394 1.119964 2.932691 2.189671 3.891938 9.819362 8.473704 10.128342 8.170084 7.363921 6.297387 6.495427 7.764573 8.399679 8.648650 10.081616 10.946476 10.277259 9.000171 10.261213 4.506474 4.658938 2.952819 2.591667 1.781515 0.000000 3.901354 3.180360 2.110393 5.443211 7.504306 7.661412 7.785771 5.964764 6.160896 6.315453 8.029851 8.147767 8.292652 3.941000 2.827597 2.500168 3.398864 1.105648 4.625460 2.168180 8.027001 8.276219 8.472639 5.801121 5.686353 5.900564 6.144455 6.300211 6.174689 7.858528 9.133994 9.239195 8.064387 8.315934 9.368152 3.612955 2.260025 2.421599 3.574911 3.620275 3.769244 0.000000 5.054548 4.496127 2.160466 6.585725 8.550075 8.503820 9.061100 7.051879 6.994877 7.664149 8.858355 9.393806 9.351706 5.171999 3.986945 2.952584 2.671724 1.119077 4.185781 2.189490 9.026616 8.949767 9.842801 7.050531 6.548988 6.491436 6.957123 7.633731 7.680294 8.493949 9.962401 10.448005 9.431019 9.360276 10.408747 4.687172 3.790762 2.736127 3.732730 2.640546 2.707574 1.777762 0.000000 6.238250 7.422285 3.473963 8.414279 10.764698 9.551931 10.442691 9.535210 8.134767 9.166662 10.543412 11.356205 10.213696 7.264602 5.180064 4.132607 2.187795 4.634925 1.106099 5.047622 11.579955 9.580459 11.060503 9.906866 9.259042 7.787947 7.473371 8.591265 9.556590 10.312989 11.538139 12.295310 11.702477 9.726219 11.234229 4.939200 5.807325 4.862647 3.628304 2.502727 2.506293 5.530833 4.816300 0.000000 5.407004 6.678754 2.779870 7.772490 10.256753 9.214591 9.675960 8.974970 7.756301 8.300687 10.240254 10.656868 9.657740 6.526922 4.166319 3.571880 2.182182 4.003211 1.103884 4.194287 11.110210 9.411980 10.175301 9.204422 8.869531 7.617733 7.060716 7.657734 8.547336 10.170685 11.254831 11.640140 10.881309 9.139362 10.720802 3.702291 4.663856 4.555071 3.341843 2.500861 3.106700 4.764183 4.588396 1.796586 0.000000 4.633602 6.131414 2.827634 6.820034 9.210425 7.902342 8.726478 8.049909 6.505351 7.487218 8.977135 9.710047 8.479125 5.770630 3.754292 2.907126 2.205436 4.279878 1.105332 5.037100 10.089437 7.959955 9.320356 8.471851 7.888168 6.279624 5.773150 6.866375 7.939887 8.849513 9.952878 10.627490 10.092115 7.960761 9.500682 3.445979 4.581295 3.773181 2.173593 3.098935 2.576872 4.892141 4.662586 1.783915 1.786834 0.000000 6.274526 5.555469 3.477105 7.903042 9.892904 10.164273 10.164861 8.342352 8.662387 8.663310 10.498033 10.497804 10.753915 6.395952 4.998998 4.601392 4.159168 2.186628 5.395619 1.106113 10.331848 10.772736 10.773360 8.037822 8.039339 8.381941 8.600441 8.601248 8.383555 10.294677 11.599499 11.599206 10.294238 10.740677 11.833870 5.459448 4.350857 4.712863 5.524174 3.654257 4.704784 2.503995 2.509763 6.059421 5.291781 6.092920 0.000000 5.441326 5.323688 2.782490 7.408845 9.654021 9.652790 9.482019 8.141741 8.138661 7.935343 10.215610 10.053723 10.052459 5.888901 4.019622 3.942368 3.630050 2.182299 4.472033 1.103945 10.254155 10.250506 9.973224 7.888290 8.034187 8.037212 7.884264 7.672495 7.680407 10.164522 11.304254 11.155867 9.883115 9.882385 11.154504 4.170448 3.437772 4.451017 4.784251 3.316237 4.507842 2.512994 3.106676 5.286223 4.083970 5.105842 1.796246 0.000000 6.348725 6.238893 2.831125 8.324126 10.533289 10.376020 10.591402 9.013328 8.827070 9.080066 10.925282 11.129334 10.980541 6.811523 4.926223 4.268655 2.958789 2.206598 4.004135 1.105324 11.102134 10.843336 11.194595 8.890863 8.713618 8.523419 8.568169 8.829971 8.968527 10.711967 12.030465 12.218536 11.067046 10.809957 12.080963 5.140381 4.611876 4.664872 4.925436 2.181859 3.678845 3.104530 2.574483 4.517542 3.852317 4.886022 1.784706 1.786022 0.000000 0.8277056 0.1355781 0.1285841 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= 250 250 250 250 250 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15931 NPrTT= 79113 LenC2= 13663 LenP2D= 42749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.28D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -868.760307254712 -868.931561687848 -0.171254433136 -869.143480387910 -0.211918700062 -868.176117821938 0.967362565972 -869.123241906292 -0.947124084354 -869.239512189394 -0.116270283102 -869.239996008977 -0.000483819583 -869.240225264015 -0.000229255038 -869.240246863229 -0.000021599214 -869.240148108573 0.000098754656 -869.240149001664 -0.000000893092 -869.240148814703 0.000000186962 -869.240149181951 -0.000000367249 -869.240149218304 -0.000000036353 -869.240149218764 -0.000000000459 -869.240149218814 -0.000000000050 -869.240149218823 -0.000000000010 -869.240149219 17 8.653060547153e+02 -5.409086767299e+03 1.981839190634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41303775e-01 -5.80471287e-01 3.16627268e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014321948 -0.019318612 -0.004992892 0.028210480 0.062707412 0.002593033 -0.003987085 -0.000731998 0.019131676 0.013707531 0.010509457 -0.000670480 -0.003232690 0.007687585 0.002186172 -0.001045063 -0.005542404 0.006778348 -0.004170284 -0.002492359 -0.007588966 -0.001061140 0.003616473 0.000536645 -0.000725496 -0.007642513 0.001970700 -0.001896486 -0.006289777 -0.004326318 -0.002030420 0.000598741 0.002750142 -0.002876299 0.001743713 -0.000953824 -0.001411417 -0.002703882 -0.000260342 -0.034524019 -0.046694011 0.000387546 -0.001949598 -0.004506505 -0.004401478 0.012971012 -0.001006984 -0.005117035 0.003562830 0.004919363 -0.010589122 -0.006827856 -0.001231293 -0.014380782 0.003042418 -0.001067400 -0.001675993 0.000732848 0.002775938 -0.001766132 0.001212222 -0.002458391 -0.000712193 0.000622208 0.001648967 -0.001965094 0.001498707 0.000933274 0.002032013 -0.000186226 -0.000500645 -0.001830011 0.000606364 -0.000976764 0.001741379 0.000709600 0.002690005 0.002236012 -0.000843416 0.000329056 -0.001185169 -0.000139260 -0.000137605 0.001514996 -0.000098819 0.003181119 -0.001017099 0.002492463 0.001224189 0.002144101 -0.003311339 -0.000857617 -0.000476405 -0.002913537 -0.001145254 0.001435295 0.001526375 0.001966131 -0.002338964 0.002315201 -0.002250095 -0.000849318 -0.003140844 0.000789340 0.000827279 0.006702360 0.001766336 -0.000476504 0.003167385 -0.001333346 0.003475479 -0.000258030 0.003479364 0.001038821 0.000228472 0.005074616 -0.001665242 -0.004655288 -0.003780538 -0.000415481 -0.002729935 0.000560662 0.003796675 0.008637106 -0.004028946 0.003694218 0.000173413 -0.001825240 0.004862014 0.005488332 -0.002899312 0.004641633 0.000782743 0.002698940 -0.003172468 -0.003622167 -0.005099198 0.001874745 -0.000775286 0.007262542 0.001354309 -0.001848813 -0.002175083 -0.003428264 0.006192692 0.000532550 0.003252345 0.062707412 0.008706376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.251843359488 -869.251863777514 -0.000020418026 -869.251863671738 0.000000105776 -869.251863859070 -0.000000187332 -869.251863863078 -0.000000004007 -869.251863867872 -0.000000004794 -869.251863868226 -0.000000000354 -869.251863868265 -0.000000000039 -869.251863868 8 8.647090113620e+02 -5.346706783896e+03 1.950988846975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796238 -18.751854 -13.984594 -10.015004 -9.943402 -9.918022 -9.917969 -9.916473 -9.912729 -9.896026 -9.895535 -9.893223 -9.890146 -9.888429 -9.884122 -9.883148 -9.883121 -9.882355 -9.881102 -9.877563 -0.996955 -0.919209 -0.832093 -0.787907 -0.712081 -0.690191 -0.689163 -0.685240 -0.682304 -0.638595 -0.596868 -0.595468 -0.584703 -0.555343 -0.542204 -0.520458 -0.518221 -0.503782 -0.484596 -0.465520 -0.436767 -0.429289 -0.414553 -0.409749 -0.398334 -0.397061 -0.396122 -0.391867 -0.386437 -0.385570 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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0.000003702 0.000003547 -0.000020200 -0.000010356 -0.000003370 -0.000010447 -0.000013260 -0.000015378 -0.000012739 -0.000009631 0.000014265 -0.000004991 -0.000009997 -0.000001012 -0.000011726 -0.000000676 0.000003187 -0.000008752 0.000001796 250.18739999999985 AuxInfo=1/0/N:19,20,17,18,16,15,11,12,13,8,9,10,5,6,7,14,4,3,2,1/E:(1,2)(3,4)(7,8,9)(10,11,12)(13,14,15)/CRV:16.3,19.1/rA:49OO1NCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s4;s1;s3s15;s3;s3;s17;s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000212873 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:19,20,17,18,16,15,11,12,13,8,9,10,5,6,7,14,4,3,2,1/E:(1,2)(3,4)(7,8,9)(10,11,12)(13,14,15)/CRV:16.3,19.1/rA:49OO1NCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s4;s1;s3s15;s3;s3;s17;s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5100.inp" -scrdir="/scratch/" chk=000212873-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 000212873 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000625 0.000096 0.070453 0.024626 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.545043e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1661.7570285835 258 596 258 77 77 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:19,20,17,18,16,15,11,12,13,8,9,10,5,6,7,14,4,3,2,1/E:(1,2)(3,4)(7,8,9)(10,11,12)(13,14,15)/CRV:16.3,19.1/rA:49OO1NCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s4;s1;s3s15;s3;s3;s17;s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327489 0.000000 3.789299 4.263538 0.000000 2.424447 2.484790 5.887381 0.000000 4.964059 4.367071 8.226597 2.542807 0.000000 4.332250 4.903121 7.709107 2.548161 2.534814 0.000000 4.399924 4.810915 8.157161 2.549898 2.535687 2.535888 0.000000 3.771098 2.830361 6.798225 1.554759 1.551129 2.974966 2.974976 0.000000 2.883862 3.604615 6.158287 1.563424 2.977359 1.552650 2.974965 2.544244 0.000000 2.985548 3.478230 6.712136 1.567072 2.978120 2.975942 1.552464 2.544389 2.540684 0.000000 5.201318 5.079423 8.415231 2.984106 1.552879 1.552788 2.974057 2.536531 2.539348 3.590970 0.000000 5.257197 4.989492 8.826857 2.984614 1.552565 2.973029 1.553248 2.535118 3.589315 2.538789 2.535638 0.000000 4.664964 5.464771 8.346529 2.988899 2.972429 1.552815 1.552765 3.587606 2.535139 2.535751 2.535376 2.535204 0.000000 1.401518 1.255434 4.464592 1.528204 3.890268 3.909106 3.893558 2.519009 2.547123 2.523765 4.386475 4.371752 4.388345 0.000000 1.493872 2.742244 2.467060 3.808215 6.307337 5.788640 5.829342 4.973948 4.292858 4.348317 6.606473 6.641554 6.150880 2.457014 0.000000 2.498271 3.295496 1.482517 4.534657 6.892751 6.236153 6.815467 5.535252 4.687985 5.436713 6.988529 7.509369 6.911426 3.218832 1.541060 0.000000 4.925485 5.585152 1.486307 7.011613 9.314319 8.540769 9.275631 7.947841 7.020848 7.900409 9.314476 9.991989 9.274982 5.692733 3.724284 2.488455 0.000000 4.453250 4.125798 1.490959 6.222773 8.364080 8.281202 8.590217 6.847432 6.744529 7.121557 8.749410 9.041669 8.964998 4.729373 3.207563 2.470400 2.487314 0.000000 5.220720 6.428515 2.524005 7.463686 9.868262 8.757775 9.488996 8.608132 7.302270 8.166966 9.742352 10.404126 9.357227 6.267475 4.102263 3.156161 1.540393 3.824441 0.000000 5.621891 5.299150 2.527237 7.483245 9.643636 9.657752 9.730212 8.109274 8.124806 8.211277 10.139417 10.207721 10.221006 5.958203 4.244047 3.791081 3.194878 1.540236 4.335849 0.000000 5.882230 4.935628 8.933142 3.500842 1.107793 3.499906 3.500092 2.179854 3.978443 3.978451 2.189803 2.188632 3.976531 4.691262 7.144411 7.657037 10.030429 8.923769 10.695015 10.186763 0.000000 4.950653 5.733593 8.100868 3.506845 3.500930 1.108072 3.500717 3.975907 2.179728 3.975217 2.191143 3.978193 2.189633 4.716922 6.344884 6.619485 8.768160 8.788532 8.880439 10.208029 4.349596 0.000000 5.052083 5.597686 8.821295 3.508925 3.501640 3.501270 1.108108 3.975494 3.974533 2.179024 3.979289 2.191724 2.190431 4.694669 6.408520 7.535572 9.966696 9.283084 10.087037 10.325142 4.349319 4.349203 0.000000 4.071904 2.688722 6.919670 2.190133 2.199223 3.985173 3.374099 1.106130 3.508680 2.793828 3.506966 2.791733 4.340384 2.735421 5.100614 5.800436 8.186723 6.785725 8.930975 7.912522 2.518047 5.028835 4.191868 0.000000 4.023396 2.805270 6.552911 2.190786 2.197750 3.374356 3.985995 1.107081 2.795497 3.510754 2.791850 3.505343 4.340950 2.753522 5.070687 5.327514 7.609144 6.513700 8.394586 7.852394 2.516224 4.192649 5.029373 1.774318 0.000000 3.196978 3.600611 5.880477 2.198487 3.372140 2.194583 3.985128 2.792844 1.108646 3.509678 2.788011 4.339545 3.503533 2.784104 4.398786 4.430258 6.623002 6.409173 7.030211 7.874554 4.190228 2.511315 5.028312 3.797548 2.586251 0.000000 2.542183 3.969596 5.807444 2.196085 3.983117 2.199606 3.365168 3.505508 1.105331 2.779325 3.508277 4.334776 2.785691 2.777993 3.900253 4.341159 6.582393 6.610238 6.651766 7.942342 5.027612 2.520170 4.180731 4.353784 3.798930 1.784724 0.000000 2.656679 3.854270 6.394927 2.198096 3.983752 3.364842 2.199700 3.505633 2.777573 1.106212 4.335433 3.508556 2.785400 2.755911 3.960848 5.144897 7.518659 6.996683 7.596000 8.031102 5.027867 4.179695 2.520614 3.797607 4.355781 3.787219 2.557205 0.000000 3.353680 3.379484 6.843035 2.201750 3.371421 3.985054 2.194413 2.791128 3.508819 1.108352 4.339823 2.786510 3.503827 2.746688 4.491762 5.713988 8.149327 7.075094 8.509360 8.027286 4.188259 5.028152 2.510935 2.582940 3.797767 4.363414 3.788674 1.787611 0.000000 5.409012 5.096533 8.245790 3.376361 2.195449 2.196407 3.985080 2.786172 2.790264 4.343203 1.108687 3.504260 3.504791 4.550666 6.705753 6.849602 9.051315 8.522397 9.574765 9.969100 2.520697 2.523238 5.032640 3.796045 2.582735 2.579460 3.801818 5.060025 5.066236 0.000000 6.220279 6.152265 9.502327 3.995339 2.195850 2.194766 3.367743 3.504689 3.506580 4.339753 1.108596 2.783981 2.782931 5.448565 7.654380 8.064453 10.379360 9.857016 10.756486 11.243786 2.526063 2.526568 4.192073 4.362102 3.802105 3.797398 4.362044 5.060320 5.063154 1.784804 0.000000 6.267391 6.077087 9.873617 3.995481 2.195827 3.366659 2.194166 3.503724 4.338242 3.505469 2.783983 1.108466 2.782121 5.436337 7.684787 8.525850 10.999683 10.120866 11.367373 11.306149 2.525556 4.190862 2.526019 3.802566 4.360589 5.063129 5.059447 4.361540 3.795390 3.794121 2.572022 0.000000 5.500919 4.941448 8.954870 3.377013 2.195131 3.983835 2.196343 2.783984 4.341019 2.788693 3.504255 1.108586 3.504366 4.526146 6.764906 7.739106 10.217927 9.031443 10.704585 10.088128 2.519136 5.031366 2.523137 2.582105 3.793860 5.065562 5.058999 3.801843 2.576826 4.358173 3.794017 1.784870 0.000000 4.491038 5.742577 8.125889 3.384765 3.983662 2.195624 2.196096 4.340401 2.783812 2.785011 3.504176 3.504519 1.108484 4.555082 5.915111 6.714674 8.982100 8.900546 8.890430 10.112729 5.030173 2.519316 2.521171 5.066416 5.067225 3.793905 2.575673 2.575666 3.795510 4.359291 3.792496 3.792110 4.359520 0.000000 5.772790 6.477003 9.440571 3.997703 3.363768 2.194217 2.193748 4.334595 3.503072 3.503187 2.780926 2.780666 1.108389 5.449108 7.259165 7.996707 10.343598 10.050881 10.404736 11.317834 4.186196 2.525754 2.525914 5.062933 5.063164 4.356494 3.797463 3.796975 4.356137 3.791821 2.567814 2.566872 3.791310 1.785421 0.000000 2.068719 3.747278 2.816697 4.466463 7.005868 6.252971 6.158687 5.780655 4.835061 4.712971 7.243472 7.161767 6.426868 3.297105 1.100216 2.193763 3.871956 3.803371 3.853622 4.586696 7.915105 6.745309 6.595060 5.921640 5.992941 5.076740 4.227614 4.085521 4.876328 7.438157 8.239773 8.166596 7.300726 6.012213 7.522054 0.000000 2.125050 2.429751 2.673988 4.051192 6.422567 6.324641 6.061095 4.996910 4.868225 4.520399 6.960238 6.720973 6.627299 2.584215 1.103587 2.189231 4.119555 2.907371 4.720979 3.753070 7.161777 7.009165 6.597646 4.884665 5.115592 4.993885 4.656396 4.288403 4.396824 7.076428 8.017585 7.807515 6.666933 6.505162 7.725773 1.809305 0.000000 2.672971 2.789308 2.165508 4.170561 6.309787 5.862823 6.629060 4.923333 4.332911 5.326169 6.410672 7.117411 6.724232 2.910663 2.179076 1.114405 3.073188 2.598847 4.002958 4.105711 6.973822 6.267363 7.462834 5.220355 4.536276 3.880809 4.234800 5.252245 5.615791 6.143185 7.505277 8.125521 7.360049 6.695668 7.778002 3.095174 2.590922 0.000000 2.787241 4.077425 2.126523 4.797605 7.141852 6.091581 6.938682 5.925897 4.599825 5.676564 7.006541 7.753761 6.798454 3.718773 2.168115 1.104030 2.526816 3.381956 2.747400 4.635508 7.974154 6.302270 7.658388 6.359696 5.722933 4.313704 4.072401 5.264442 6.133266 6.854746 8.036298 8.704230 8.120458 6.485089 7.853337 2.458981 3.088410 1.786196 0.000000 5.832264 6.259532 2.102034 7.909979 10.187349 9.558879 10.205316 8.768280 8.025656 8.787406 10.269560 10.873194 10.286593 6.522483 4.528053 3.404095 1.105286 2.546881 2.161771 2.753169 10.854339 9.822893 10.881180 8.916089 8.402226 7.615899 7.629847 8.431982 8.944579 9.985239 11.348867 11.905311 11.028981 10.016231 11.364534 4.662080 4.717811 3.904574 3.604475 0.000000 5.159022 5.680372 2.163474 7.002646 9.151815 8.332201 9.347342 7.833571 6.853824 8.059915 9.031426 9.975020 9.228682 5.788016 4.184836 2.716394 1.119963 2.932692 2.189670 3.891938 9.819361 8.473704 10.128343 8.170084 7.363921 6.297387 6.495426 7.764572 8.399680 8.648650 10.081616 10.946476 10.277260 9.000171 10.261213 4.506474 4.658938 2.952819 2.591668 1.781515 0.000000 3.901353 3.180360 2.110393 5.443211 7.504306 7.661412 7.785770 5.964763 6.160895 6.315452 8.029851 8.147767 8.292651 3.940999 2.827597 2.500167 3.398864 1.105647 4.625459 2.168181 8.027001 8.276219 8.472639 5.801120 5.686352 5.900563 6.144455 6.300210 6.174689 7.858528 9.133993 9.239195 8.064387 8.315933 9.368151 3.612955 2.260025 2.421598 3.574910 3.620275 3.769244 0.000000 5.054548 4.496128 2.160466 6.585725 8.550075 8.503821 9.061100 7.051879 6.994877 7.664149 8.858355 9.393807 9.351707 5.172000 3.986945 2.952585 2.671723 1.119077 4.185780 2.189490 9.026616 8.949768 9.842801 7.050531 6.548988 6.491436 6.957123 7.633730 7.680295 8.493949 9.962402 10.448005 9.431020 9.360276 10.408748 4.687172 3.790762 2.736128 3.732729 2.640546 2.707574 1.777763 0.000000 6.238250 7.422285 3.473963 8.414280 10.764698 9.551931 10.442691 9.535210 8.134766 9.166661 10.543412 11.356205 10.213696 7.264601 5.180064 4.132607 2.187795 4.634925 1.106099 5.047621 11.579954 9.580459 11.060503 9.906865 9.259042 7.787946 7.473370 8.591265 9.556589 10.312989 11.538139 12.295309 11.702477 9.726219 11.234229 4.939199 5.807325 4.862646 3.628305 2.502726 2.506293 5.530832 4.816299 0.000000 5.407004 6.678754 2.779870 7.772490 10.256753 9.214591 9.675959 8.974969 7.756301 8.300686 10.240254 10.656868 9.657740 6.526922 4.166319 3.571880 2.182182 4.003211 1.103885 4.194287 11.110210 9.411980 10.175301 9.204422 8.869531 7.617732 7.060715 7.657733 8.547336 10.170685 11.254831 11.640139 10.881309 9.139362 10.720802 3.702291 4.663856 4.555070 3.341843 2.500861 3.106700 4.764183 4.588396 1.796586 0.000000 4.633602 6.131413 2.827633 6.820034 9.210425 7.902342 8.726477 8.049908 6.505350 7.487218 8.977135 9.710047 8.479125 5.770629 3.754292 2.907125 2.205435 4.279878 1.105332 5.037099 10.089436 7.959955 9.320356 8.471850 7.888168 6.279624 5.773150 6.866375 7.939887 8.849513 9.952878 10.627489 10.092115 7.960761 9.500682 3.445978 4.581294 3.773179 2.173593 3.098934 2.576871 4.892140 4.662586 1.783915 1.786834 0.000000 6.274526 5.555469 3.477106 7.903042 9.892904 10.164274 10.164860 8.342351 8.662387 8.663310 10.498033 10.497804 10.753915 6.395952 4.998998 4.601393 4.159168 2.186628 5.395619 1.106114 10.331848 10.772736 10.773360 8.037821 8.039338 8.381941 8.600440 8.601247 8.383555 10.294677 11.599499 11.599205 10.294238 10.740677 11.833870 5.459447 4.350857 4.712862 5.524174 3.654257 4.704784 2.503996 2.509763 6.059421 5.291782 6.092920 0.000000 5.441326 5.323688 2.782490 7.408845 9.654021 9.652790 9.482018 8.141740 8.138660 7.935343 10.215610 10.053724 10.052458 5.888900 4.019622 3.942368 3.630050 2.182299 4.472033 1.103945 10.254154 10.250506 9.973224 7.888289 8.034187 8.037211 7.884263 7.672494 7.680407 10.164522 11.304254 11.155867 9.883115 9.882385 11.154504 4.170447 3.437772 4.451016 4.784251 3.316238 4.507841 2.512994 3.106676 5.286222 4.083970 5.105841 1.796246 0.000000 6.348725 6.238892 2.831125 8.324126 10.533289 10.376020 10.591401 9.013327 8.827070 9.080065 10.925282 11.129335 10.980541 6.811523 4.926223 4.268656 2.958789 2.206599 4.004135 1.105323 11.102134 10.843336 11.194595 8.890863 8.713618 8.523419 8.568168 8.829971 8.968527 10.711967 12.030466 12.218535 11.067047 10.809957 12.080963 5.140381 4.611876 4.664872 4.925436 2.181860 3.678845 3.104531 2.574483 4.517542 3.852317 4.886022 1.784706 1.786022 0.000000 C17H29NO2 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 0 250.18739999999985 AuxInfo=1/0/N:19,20,17,18,16,15,11,12,13,8,9,10,5,6,7,14,4,3,2,1/E:(1,2)(3,4)(7,8,9)(10,11,12)(13,14,15)/CRV:16.3,19.1/rA:49OO1NCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s4;s1;s3s15;s3;s3;s17;s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8277056 0.1355781 0.1285841 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= 15931 NPrTT= 79113 LenC2= 13663 LenP2D= 42749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.28D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -868.779716538961 -868.942056044501 -0.162339505539 -869.092184808917 -0.150128764417 -867.620722616861 1.471462192057 -869.075764337025 -1.455041720164 -869.249001565873 -0.173237228847 -869.251263303565 -0.002261737692 -869.251902906256 -0.000639602691 -869.251947789654 -0.000044883398 -869.251458946317 0.000488843337 -869.251458653979 0.000000292338 -869.251459844429 -0.000001190449 -869.251460675361 -0.000000830932 -869.251461261026 -0.000000585665 -869.251461264491 -0.000000003465 -869.251461264815 -0.000000000324 -869.251461264909 -0.000000000095 -869.251461264900 0.000000000009 -869.251461265 18 8.647110773607e+02 -5.346708752675e+03 1.950989185466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072898. IVT= 221872 IEndB= 221872 NGot= 939524096 MDV= 381138059 LenX= 381138059 LenY= 381071054 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= 33411 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566865229. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.83D+02 4.86D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 7.54D+01 3.09D+00. 147 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 9.60D-02 2.31D-02. 147 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.52D-05 3.51D-04. 66 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.51D-09 3.16D-06. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 6.02D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 657 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.908 -0.240 178.063 0.866 1.991 159.575 309.272 -3.584 310.818 -0.284 13.947 274.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4698.300S 2017-11-17T23:39:14.000+01:00 -18.79623 -18.75184 -13.98458 -10.01499 -9.94340 -9.91802 -9.91795 -9.91647 -9.91272 -9.89599 -9.89551 -9.89321 -9.89012 -9.88842 -9.88409 -9.88313 -9.88310 -9.88235 -9.88110 -9.87756 -0.99695 -0.91921 -0.83209 -0.78788 -0.71208 -0.69020 -0.68916 -0.68524 -0.68230 -0.63859 -0.59687 -0.59548 -0.58470 -0.55534 -0.54220 -0.52046 -0.51822 -0.50378 -0.48459 -0.46548 -0.43676 -0.42928 -0.41455 -0.40974 -0.39832 -0.39705 -0.39610 -0.39186 -0.38643 -0.38556 -0.37627 -0.36116 -0.35699 -0.35485 -0.35374 -0.34220 -0.33993 -0.33884 -0.33365 -0.32561 -0.31584 -0.31004 -0.30613 -0.29863 -0.28687 -0.28619 -0.28407 -0.28282 -0.28112 -0.27908 -0.27746 -0.25509 -0.24777 -0.23825 -0.23776 -0.21474 -0.15838 -0.03970 0.04798 0.07617 0.08624 0.08839 0.09283 0.10527 0.10663 0.10764 0.11378 0.11790 0.11906 0.12229 0.12294 0.12869 0.13372 0.13482 0.14443 0.14734 0.14896 0.15285 0.15882 0.16078 0.16205 0.16831 0.17363 0.17630 0.18196 0.18592 0.18925 0.19133 0.19200 0.19629 0.19754 0.19936 0.20301 0.20490 0.20792 0.21164 0.21642 0.21784 0.22187 0.23054 0.23097 0.23498 0.23579 0.23844 0.26179 0.26705 0.27382 0.27673 0.27811 0.27988 0.28464 0.29470 0.29995 0.30064 0.30592 0.30954 0.31138 0.32046 0.32985 0.33824 0.34650 0.35284 0.36191 0.36286 0.38321 0.38835 0.39372 0.39724 0.40371 0.40903 0.41726 0.42858 0.43360 0.44090 0.45389 0.45980 0.46362 0.46762 0.47092 0.47340 0.47889 0.49798 0.49911 0.50646 0.51088 0.51744 0.52289 0.53684 0.54343 0.55000 0.55583 0.56433 0.59820 0.61758 0.68419 0.70407 0.71246 0.71998 0.72118 0.75079 0.77181 0.77545 0.81050 0.82136 0.82894 0.83768 0.86074 0.87289 0.88297 0.89805 0.90935 0.91550 0.92652 0.93576 0.94804 0.95205 0.96562 0.97685 0.99047 1.00080 1.01959 1.04800 1.05168 1.05523 1.05822 1.07018 1.07164 1.07997 1.09178 1.10298 1.11677 1.12392 1.13263 1.14634 1.15211 1.16686 1.19069 1.19768 1.20088 1.20917 1.21698 1.23147 1.24516 1.25118 1.27462 1.28688 1.30316 1.36249 1.38073 1.38458 1.38692 1.42142 1.47830 1.49389 1.51207 1.53324 1.71834 1.79872 22.41102 22.49516 22.53162 22.53816 22.55977 22.59791 22.60311 22.62694 22.63736 22.64538 22.65301 22.68188 22.68438 22.69109 22.69967 22.70703 22.72929 31.54312 41.53295 41.57303 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270366 -0.229785 -0.111535 0.280481 -0.098803 -0.098842 -0.098826 -0.534377 -0.529573 -0.526147 -0.447809 -0.448718 -0.450717 0.143292 -0.307424 -0.367389 -0.326450 -0.337331 -0.672593 -0.670012 0.199232 0.199171 0.200389 0.225169 0.215674 0.201395 0.231985 0.227299 0.207198 0.195028 0.195850 0.196185 0.196278 0.196788 0.196751 0.237866 0.228827 0.237039 0.213981 0.206948 0.188836 0.231426 0.190570 0.207309 0.227890 0.208470 0.208562 0.225263 0.205541 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 O O N C C C C C C C C C C C C C C C C C -0.270366 -0.229785 -0.111535 0.280481 0.100429 0.100329 0.101563 -0.093534 -0.096193 -0.091650 -0.056931 -0.056254 -0.057177 0.143292 0.159269 0.083631 0.069334 0.084665 -0.028923 -0.030646 0.00000 -8.16165252e-02 6.05074253e-01 -1.31006728e-01 2.27908373e+02 -2.40351549e-01 1.78062672e+02 8.66029503e-01 1.99125977e+00 1.59575087e+02 -46.0659 -13.7283 -3.7787 -0.0003 0.0004 0.0009 10.0403 14.2320 24.8334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.6919 12.8219 23.5525 49.1679 67.3249 77.4866 87.0664 114.6020 141.5366 181.7358 202.6132 228.3899 256.3504 274.2722 291.0142 295.0933 298.3755 317.9226 332.9533 369.5652 386.6266 392.8782 398.8965 416.4919 419.6039 440.0911 457.8632 470.1248 514.6531 636.1509 641.3048 661.8987 695.8959 718.5966 745.7276 761.8643 792.0276 794.2377 801.1875 806.7310 808.0525 852.6842 866.2979 872.9968 877.0676 910.7326 922.8984 936.3634 942.9120 965.2121 974.7949 978.2685 988.7429 1028.5234 1037.1668 1049.1878 1052.1215 1054.4737 1069.2519 1076.2553 1080.0841 1084.9888 1100.0906 1101.3058 1104.7810 1108.5056 1113.0236 1126.4523 1172.7447 1178.5783 1180.7090 1194.5310 1207.0748 1247.3685 1249.5866 1263.4034 1280.2230 1281.3600 1288.8841 1290.3448 1291.2630 1298.4162 1304.3740 1312.1705 1313.5250 1324.8106 1325.7111 1340.0769 1342.9587 1351.0357 1355.0281 1359.9771 1362.1084 1370.6379 1381.1154 1385.0205 1387.5132 1444.6625 1450.4693 1453.0996 1461.5277 1461.9115 1463.0741 1464.0095 1466.7894 1472.0678 1479.6746 1484.2438 1485.1712 1488.3679 1491.5988 1612.5563 2854.6816 2867.8744 2914.7055 2962.5963 2964.2062 2965.6647 2973.7202 2976.1140 2981.1106 2982.2908 2984.7955 2994.3672 2997.3852 3008.3909 3019.7728 3022.1033 3028.6615 3029.5342 3032.3326 3037.2235 3041.9120 3049.0846 3050.8123 3053.8353 3073.2232 3075.2346 3090.0293 3091.2933 3125.3572 3.4892 3.9042 3.9445 5.5428 2.6969 2.1293 3.4712 3.0493 2.7919 1.6109 1.3485 2.2994 2.2721 1.9287 1.9685 2.2714 2.8008 2.3019 3.9314 3.2695 3.6879 4.5986 3.0904 1.7389 1.9299 2.3031 1.9892 3.0516 3.8275 3.8293 3.8355 4.1460 7.9381 3.3247 2.8214 3.5673 1.2636 1.1494 1.5902 2.5838 2.2889 3.6330 1.6099 1.5738 1.5570 2.5295 2.9073 2.1598 2.3007 2.3115 2.2242 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