Gaussian 09 GINC-KIMIK2027 CBGUSER 000244324 EM64L-G09RevD.01 24-Jan-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 336.25829999999974 0 1 AuxInfo=1/0/N:27,17,25,26,15,16,21,22,23,24,13,14,18,20,11,7,19,8,9,12,10,5,6,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,19.3,20.3,21.3,26.1/rA:53OO1NNCCCCC3C3CC3CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s3s5;s3;s5;s2s3s6;s5;s4s9;s8;s8;s13;s14;s15s16;s9;s11;s12;s18;s20s21;s19;s19;s23;s24;s25s26;s7;s7;s8;s11;s11;s4;s13;s13;s14;s14;s15;s15;s16;s16;s1;s17;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-601.inp" -scrdir="/scratch/" chk=000244324.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 000244324 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 4 4 4 5 5 5 5 6 7 7 8 8 8 9 9 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 6 42 10 7 8 10 6 12 33 6 7 9 11 10 28 29 13 14 30 12 18 19 31 32 20 15 34 35 16 36 37 17 38 39 17 40 41 43 44 21 45 23 24 22 46 22 47 48 25 49 26 50 27 51 27 52 53 1.4143 0.9945 1.2161 1.4917 1.492 1.3811 1.4857 1.4268 1.0188 1.5906 1.5597 1.5143 1.5337 1.5591 1.1125 1.1097 1.5432 1.542 1.1211 1.4256 1.3842 1.5047 1.118 1.1099 1.3937 1.5329 1.1102 1.1063 1.5331 1.1046 1.1124 1.5356 1.1065 1.1066 1.5356 1.1066 1.1067 1.1053 1.108 1.4063 1.0881 1.4033 1.404 1.4029 1.0854 1.3966 1.0874 1.0904 1.3963 1.0918 1.3978 1.0875 1.3991 1.0892 1.398 1.0887 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 6 7 7 8 6 6 12 6 6 6 7 7 9 1 1 1 4 4 5 3 3 3 5 5 28 3 3 3 13 13 14 5 5 12 2 2 3 5 5 5 19 19 31 4 4 9 8 8 8 15 15 34 8 8 8 16 16 36 13 13 13 17 17 38 14 14 14 17 17 40 15 15 15 16 16 43 9 9 21 11 11 23 12 12 22 18 18 22 20 20 21 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 1 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 42 8 10 10 12 33 33 7 9 11 9 11 11 4 5 10 5 10 10 5 28 29 28 29 29 13 14 30 14 30 30 12 18 18 3 6 6 19 31 32 31 32 32 9 20 20 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 17 40 41 40 41 41 16 43 44 43 44 44 21 45 45 23 24 24 22 46 46 22 47 47 21 48 48 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 110.5316 120.1137 113.9983 125.4612 108.0268 115.7684 117.9048 103.2229 102.2921 113.3557 110.639 114.3243 112.0481 109.6627 112.4728 110.4388 106.6487 111.4134 106.1237 106.6499 109.3585 110.5624 110.86 111.9071 107.5075 109.8682 109.9146 107.4176 110.8851 109.4426 109.2413 110.172 129.8953 119.9313 127.7515 124.331 107.8529 114.7114 108.2495 109.333 109.1927 110.2208 104.6316 111.238 127.1467 121.5086 110.0515 109.5245 110.5324 110.0359 110.7269 105.8878 110.0214 110.5084 109.6344 110.6829 110.1296 105.7837 111.2402 109.6037 110.076 109.8516 109.9388 105.9953 111.3213 110.1072 109.5159 109.9348 109.8177 106.0041 111.4631 110.0208 109.5398 110.0031 109.5018 106.1702 118.8944 120.979 120.1266 120.4122 120.1482 119.4364 117.5999 121.4317 120.9644 120.7334 119.4131 119.8535 121.3289 119.0232 119.6479 120.2374 119.4717 120.2906 120.1155 120.2306 119.6527 120.2039 119.8201 119.9759 120.2627 119.7993 119.9379 119.7413 120.107 120.1508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D172 D173 D174 D175 D176 42 42 42 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 12 12 12 33 33 33 6 6 33 33 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 6 6 6 7 7 7 9 9 9 1 1 4 4 5 5 3 3 3 14 14 14 30 30 30 3 3 3 13 13 13 30 30 30 5 5 18 18 5 5 12 12 5 5 31 31 32 32 4 4 9 9 8 8 8 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 9 9 45 45 11 11 24 24 11 11 23 23 12 12 46 46 18 18 47 47 19 19 49 49 19 19 50 50 23 23 51 51 24 24 52 52 1 1 1 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 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 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 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 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 18 18 18 18 19 19 19 19 19 19 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 5 10 5 28 29 5 28 29 13 14 30 13 14 30 2 6 2 6 1 5 10 1 5 10 9 20 9 20 1 4 10 1 4 10 1 4 10 3 28 29 3 28 29 3 28 29 12 18 12 18 12 18 19 31 32 19 31 32 19 31 32 2 3 2 3 2 3 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 4 20 4 20 21 45 21 45 23 24 23 24 23 24 22 46 22 46 17 38 39 17 38 39 17 38 39 17 40 41 17 40 41 17 40 41 16 43 44 16 43 44 16 43 44 15 43 44 15 43 44 15 43 44 22 47 22 47 25 49 25 49 26 50 26 50 21 48 21 48 20 48 20 48 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 53 87.5103 -153.9967 -35.645 -165.3437 74.7216 -43.4655 7.5622 -112.3725 129.4404 106.2082 -131.51 -12.7588 -65.8297 56.4521 175.2033 -175.1253 2.0249 -2.6619 174.4883 108.91 -13.131 -128.5115 -25.8072 -147.8483 96.7712 10.8718 -172.874 144.476 -39.2697 135.2178 -104.5327 14.3566 -109.8357 10.4138 129.3031 10.9995 131.249 -109.8616 -13.2492 105.7118 -134.273 -122.0448 -3.0839 116.9313 110.3321 -130.7069 -10.6917 -4.2443 176.2045 105.16 -74.3912 -125.9798 54.469 83.7625 -38.432 -151.8579 -34.1824 -156.377 90.1971 -161.0817 76.7238 -36.7021 44.5329 -132.7386 -77.5985 105.1301 166.698 -10.5735 179.654 58.5635 -57.7299 57.95 -63.1406 -179.434 -62.6301 176.2793 59.9859 -179.5571 57.9189 -58.299 -57.8802 179.5958 63.3779 62.8192 -59.7048 -175.9228 -3.8256 179.6761 175.777 -0.7212 179.8864 -0.1473 0.3726 -179.6611 -75.2999 105.3532 46.3819 -132.965 160.7913 -18.5556 -175.2562 4.0179 0.6481 179.9221 -56.3094 -177.9901 65.8037 64.4742 -57.2065 -173.4126 -178.8109 59.5085 -56.6977 56.2574 -65.927 177.8893 178.6784 56.494 -59.6897 -64.7039 173.1117 56.928 55.2568 177.5644 -66.0867 176.793 -60.8994 55.4495 -66.9358 55.3717 171.7207 -55.2502 -177.5679 66.1155 67.0339 -55.2839 -171.6005 -176.7063 60.9759 -55.3407 0.0099 179.9618 -179.9567 -0.0048 -179.9318 -0.1153 -0.5803 179.2362 179.8007 0.1978 0.4474 -179.1554 -0.2571 179.7584 -179.5348 0.4808 -0.0697 179.9146 179.9785 -0.0371 0.2479 -179.8876 -179.5671 0.2974 0.018 -179.8358 179.6232 -0.2307 0.2209 179.8827 -179.6434 0.0184 -0.3537 179.9847 179.5 -0.1617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 20197 LenP2D= 62829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.92D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00374 0.00459 0.00499 0.00553 0.00582 0.00666 0.00732 0.00782 0.01006 0.01216 0.01343 0.01467 0.01649 0.01782 0.01850 0.01875 0.02056 0.02077 0.02081 0.02089 0.02092 0.02110 0.02112 0.02117 0.02122 0.02123 0.02130 0.02146 0.02184 0.02191 0.02450 0.03577 0.03684 0.03800 0.03943 0.04019 0.04172 0.04771 0.04773 0.04814 0.05206 0.05278 0.05386 0.05506 0.05525 0.05618 0.05932 0.06008 0.06583 0.06646 0.07025 0.07926 0.07962 0.08028 0.08101 0.08108 0.08134 0.08210 0.08297 0.08353 0.08696 0.10113 0.10699 0.11526 0.12020 0.12029 0.13342 0.13492 0.14475 0.15425 0.15723 0.15980 0.15987 0.15997 0.15999 0.15999 0.16001 0.16002 0.16008 0.16011 0.16137 0.18647 0.19720 0.21129 0.21988 0.21999 0.22026 0.22479 0.22787 0.23700 0.24196 0.24499 0.24785 0.25195 0.25419 0.26367 0.26827 0.27160 0.27365 0.27875 0.28417 0.28647 0.28818 0.29220 0.29674 0.30801 0.31498 0.31745 0.31880 0.32285 0.32358 0.32554 0.32629 0.32703 0.32818 0.32895 0.32947 0.32965 0.32969 0.32984 0.33059 0.33107 0.33175 0.33430 0.34752 0.34796 0.34920 0.34964 0.35030 0.35068 0.35093 0.35118 0.35314 0.35623 0.36567 0.39204 0.40508 0.41586 0.41803 0.41834 0.43756 0.44445 0.44793 0.45250 0.45494 0.45803 0.45944 0.46202 0.46886 0.48252 0.49299 0.83463 RFO step: Lambda=-1.23899001D-07. 1 2 3 0.00142845 0.00000114 0.00000000 0.00000076 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 D172 D173 D174 D175 D176 2.75061 1.89133 2.40893 2.80551 2.80986 2.58120 2.77996 2.65538 1.92705 2.98250 2.97908 2.88764 2.94805 2.91783 2.09127 2.08659 2.93026 2.93114 2.09735 2.69212 2.64801 2.88140 2.08654 2.09135 2.66543 2.92384 2.08969 2.08989 2.92434 2.09258 2.09072 2.92393 2.09173 2.09905 2.92480 2.09861 2.09188 2.09249 2.09577 2.68573 2.07258 2.68312 2.68435 2.67861 2.06993 2.67389 2.06905 2.07152 2.66848 2.06905 2.67171 2.07555 2.67370 2.07111 2.67172 2.07133 2.07089 1.84150 2.13059 1.97184 2.17916 1.93964 2.08830 2.15191 1.75949 1.79686 2.00046 1.93740 1.98417 1.96720 1.95104 2.01608 1.89227 1.79621 1.96237 1.84382 1.84457 1.92597 1.91552 1.93024 1.94870 1.89865 1.94616 1.94143 1.84801 1.94607 1.88882 1.88901 1.89573 2.28678 2.09962 2.25472 2.13881 1.88925 2.05134 1.85916 1.86069 1.92023 1.89282 1.87148 1.91165 2.25533 2.11599 1.93032 1.89406 1.91256 1.91867 1.93329 1.87368 1.93317 1.91376 1.89263 1.92941 1.91799 1.87563 1.94535 1.91101 1.91318 1.92587 1.90510 1.86142 1.94400 1.91191 1.91295 1.90506 1.92601 1.86205 1.93811 1.92414 1.90552 1.92202 1.90510 1.86743 2.08067 2.11111 2.09140 2.11816 2.10198 2.06233 2.05766 2.11914 2.10635 2.09444 2.09477 2.09398 2.11789 2.07898 2.08630 2.10994 2.07254 2.10069 2.11489 2.08337 2.08457 2.10053 2.08946 2.09319 2.09434 2.09296 2.09580 2.08423 2.09981 2.09907 1.73258 -2.50468 -0.44023 -2.91999 1.27590 -0.81629 0.27944 -1.80785 2.38314 2.09648 -2.00235 0.04595 -1.11001 1.07435 3.12264 -3.10779 0.00332 0.09353 -3.07855 1.80519 -0.36911 -2.34486 -0.87908 -3.05338 1.25405 0.22088 -2.94274 2.88551 -0.27811 2.51302 -1.63917 0.42185 -1.76771 0.36328 2.42430 0.37493 2.50593 -1.71624 -0.42004 1.66444 -2.50194 -2.31420 -0.22972 1.88709 1.72938 -2.46933 -0.35252 -0.25463 2.93729 1.61508 -1.47619 -2.41939 0.77253 1.31353 -0.84847 -2.84267 -0.69767 -2.85967 1.42932 -2.92191 1.19928 -0.79492 0.65837 -2.45519 -1.50768 1.66194 2.82922 -0.28435 -3.12711 1.05010 -0.99088 0.97431 -1.13167 3.11054 -1.10138 3.07583 1.03485 3.12535 0.99130 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-0.00126 -0.00135 -0.00093 -0.00093 -0.00102 -0.00107 -0.00107 -0.00116 0.00119 0.00119 0.00120 0.00096 0.00096 0.00097 0.00131 0.00131 0.00132 0.00060 0.00067 0.00094 0.00100 0.00052 0.00058 0.00113 0.00103 0.00102 0.00101 0.00090 0.00090 0.00115 0.00104 0.00104 0.00169 0.00151 0.00161 0.00143 0.00135 0.00116 0.00003 -0.00002 0.00004 0.00000 -0.00006 0.00000 -0.00003 -0.00009 -0.00002 0.00003 0.00002 0.00005 0.00005 0.00004 0.00007 0.00004 0.00003 0.00006 -0.00003 -0.00021 -0.00009 -0.00026 0.00004 0.00014 0.00011 0.00021 0.00124 0.00101 0.00123 0.00099 0.00150 0.00127 0.00002 0.00000 0.00023 0.00022 0.00001 0.00001 -0.00001 0.00008 0.00007 0.00006 0.00005 0.00005 0.00003 -0.00004 -0.00010 -0.00007 -0.00002 -0.00009 -0.00006 -0.00004 -0.00011 -0.00008 0.00005 0.00004 0.00000 0.00012 0.00011 0.00007 0.00011 0.00009 0.00006 -0.00007 -0.00008 -0.00005 -0.00003 -0.00005 -0.00002 -0.00009 -0.00010 -0.00007 0.00006 0.00000 -0.00003 -0.00009 0.00004 -0.00020 0.00027 0.00003 0.00003 0.00016 -0.00020 -0.00006 -0.00006 -0.00004 -0.00004 -0.00002 -0.00009 -0.00011 -0.00003 -0.00005 -0.00019 -0.00015 0.00006 0.00009 0.00004 0.00006 -0.00010 -0.00007 0.00002 0.00018 -0.00001 0.00014 0.00005 -0.00010 0.00003 -0.00013 2.75087 1.89137 2.40902 2.80555 2.80984 2.58120 2.77996 2.65546 1.92700 2.98238 2.97910 2.88778 2.94817 2.91757 2.09123 2.08661 2.93031 2.93114 2.09735 2.69207 2.64807 2.88141 2.08654 2.09135 2.66544 2.92386 2.08968 2.08989 2.92436 2.09258 2.09071 2.92393 2.09174 2.09902 2.92480 2.09860 2.09189 2.09248 2.09577 2.68569 2.07257 2.68316 2.68432 2.67861 2.06991 2.67391 2.06905 2.07151 2.66849 2.06901 2.67171 2.07554 2.67370 2.07111 2.67174 2.07132 2.07088 1.84134 2.13046 1.97198 2.17916 1.93977 2.08873 2.15232 1.75969 1.79691 2.00060 1.93763 1.98384 1.96700 1.95117 2.01556 1.89240 1.79639 1.96210 1.84415 1.84461 1.92590 1.91558 1.93034 1.94850 1.89871 1.94613 1.94143 1.84799 1.94614 1.88877 1.88903 1.89585 2.28665 2.09963 2.25469 2.13884 1.88926 2.05116 1.85914 1.86052 1.92042 1.89294 1.87156 1.91161 2.25540 2.11598 1.93031 1.89410 1.91252 1.91870 1.93332 1.87363 1.93311 1.91380 1.89264 1.92943 1.91803 1.87558 1.94530 1.91110 1.91315 1.92584 1.90513 1.86140 1.94402 1.91190 1.91299 1.90511 1.92596 1.86200 1.93814 1.92415 1.90551 1.92199 1.90513 1.86740 2.08068 2.11106 2.09144 2.11812 2.10195 2.06242 2.05766 2.11909 2.10640 2.09442 2.09483 2.09394 2.11792 2.07902 2.08624 2.10988 2.07249 2.10078 2.11483 2.08340 2.08460 2.10053 2.08945 2.09320 2.09435 2.09294 2.09579 2.08424 2.09982 2.09905 1.73015 -2.50713 -0.44249 -2.92051 1.27528 -0.81699 0.27893 -1.80848 2.38245 2.09563 -2.00313 0.04518 -1.11086 1.07357 3.12187 -3.10842 0.00289 0.09291 -3.07897 1.80572 -0.36815 -2.34426 -0.88067 -3.05453 1.25254 0.22025 -2.94318 2.88708 -0.27634 2.51176 -1.64043 0.42050 -1.76864 0.36235 2.42328 0.37387 2.50486 -1.71740 -0.41885 1.66563 -2.50074 -2.31324 -0.22877 1.88805 1.73069 -2.46802 -0.35120 -0.25403 2.93795 1.61602 -1.47518 -2.41887 0.77312 1.31466 -0.84744 -2.84164 -0.69667 -2.85876 1.43022 -2.92077 1.20032 -0.79388 0.66007 -2.45368 -1.50607 1.66337 2.83056 -0.28318 -3.12707 1.05008 -0.99084 0.97431 -1.13172 3.11054 -1.10141 3.07575 1.03482 3.12538 0.99132 -1.05181 -0.97338 -3.10744 1.13261 1.10218 -1.03188 -3.07501 0.03829 -3.08352 3.13585 0.01404 3.07978 -0.06178 -0.00650 3.13513 -1.51779 1.66497 0.61312 -2.48730 2.65529 -0.44513 -3.12930 0.02146 -0.01177 3.13899 -0.97287 -3.10867 1.13821 1.11844 -1.01736 -3.05367 -3.09689 1.05049 -0.98582 0.96853 -1.14085 3.10492 3.09344 0.98405 -1.05335 -1.12231 3.05149 1.01408 0.97367 3.10875 -1.12778 3.10096 -1.04714 0.99952 -1.14209 0.99299 3.03965 -0.97041 -3.10675 1.13126 1.14295 -0.99339 -3.03857 -3.09931 1.04753 -0.99765 -0.00269 3.13908 3.13887 -0.00255 -3.11421 0.01957 -0.01289 3.12090 3.11764 0.00485 0.01593 -3.09686 0.00244 -3.13355 3.13493 -0.00106 0.00476 3.14074 -3.13700 -0.00103 0.00093 3.13832 -3.13273 0.00466 -0.00697 -3.13372 3.10580 -0.02095 0.00834 3.13694 -3.12904 -0.00045 -0.00535 -3.13395 3.12138 -0.00722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.007152 0.001428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.269235e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 4 4 4 5 5 5 5 6 7 7 8 8 8 9 9 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 6 42 10 7 8 10 6 12 33 6 7 9 11 10 28 29 13 14 30 12 18 19 31 32 20 15 34 35 16 36 37 17 38 39 17 40 41 43 44 21 45 23 24 22 46 22 47 48 25 49 26 50 27 51 27 52 53 1.4556 1.0009 1.2748 1.4846 1.4869 1.3659 1.4711 1.4052 1.0198 1.5783 1.5765 1.5281 1.56 1.544 1.1067 1.1042 1.5506 1.5511 1.1099 1.4246 1.4013 1.5248 1.1042 1.1067 1.4105 1.5472 1.1058 1.1059 1.5475 1.1073 1.1064 1.5473 1.1069 1.1108 1.5477 1.1105 1.107 1.1073 1.109 1.4212 1.0968 1.4198 1.4205 1.4175 1.0954 1.415 1.0949 1.0962 1.4121 1.0949 1.4138 1.0983 1.4149 1.096 1.4138 1.0961 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 6 7 7 8 6 6 12 6 6 6 7 7 9 1 1 1 4 4 5 3 3 3 5 5 28 3 3 3 13 13 14 5 5 12 2 2 3 5 5 5 19 19 31 4 4 9 8 8 8 15 15 34 8 8 8 16 16 36 13 13 13 17 17 38 14 14 14 17 17 40 15 15 15 16 16 43 9 9 21 11 11 23 12 12 22 18 18 22 20 20 21 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 1 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 42 8 10 10 12 33 33 7 9 11 9 11 11 4 5 10 5 10 10 5 28 29 28 29 29 13 14 30 14 30 30 12 18 18 3 6 6 19 31 32 31 32 32 9 20 20 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 17 40 41 40 41 41 16 43 44 43 44 44 21 45 45 23 24 24 22 46 46 22 47 47 21 48 48 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 105.51 122.0738 112.9782 124.8568 111.133 119.6506 123.2951 100.8114 102.9525 114.6181 111.0051 113.6843 112.7125 111.7862 115.5126 108.4189 102.9152 112.4357 105.6432 105.6862 110.3497 109.7511 110.5946 111.6523 108.7846 111.5068 111.2357 105.8829 111.5017 108.2212 108.2326 108.6175 131.0229 120.2995 129.1858 122.5449 108.2461 117.5333 106.5222 106.6097 110.021 108.4509 107.2276 109.5295 129.2211 121.2375 110.5992 108.5216 109.5814 109.9316 110.7694 107.3542 110.7624 109.6506 108.4395 110.5473 109.8925 107.4656 111.4603 109.4926 109.6171 110.344 109.1543 106.6514 111.3832 109.5444 109.6042 109.1518 110.3525 106.6875 111.0453 110.2453 109.1785 110.1236 109.1542 106.9957 119.2139 120.9579 119.8282 121.3619 120.4344 118.1627 117.8952 121.4179 120.6848 120.0028 120.0212 119.9759 121.3463 119.1169 119.536 120.8905 118.7476 120.3605 121.1744 119.3682 119.4372 120.3514 119.7173 119.9309 119.9966 119.9177 120.0802 119.4175 120.3103 120.2679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 D171 D172 D173 D174 D175 42 42 42 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 12 12 12 33 33 33 6 6 33 33 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 6 6 6 7 7 7 9 9 9 1 1 4 4 5 5 3 3 3 14 14 14 30 30 30 3 3 3 13 13 13 30 30 30 5 5 18 18 5 5 12 12 5 5 31 31 32 32 4 4 9 9 8 8 8 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 9 9 45 45 11 11 24 24 11 11 23 23 12 12 46 46 18 18 47 47 19 19 49 49 19 19 50 50 23 23 51 51 24 24 52 1 1 1 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 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 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 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 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 18 18 18 18 19 19 19 19 19 19 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 5 10 5 28 29 5 28 29 13 14 30 13 14 30 2 6 2 6 1 5 10 1 5 10 9 20 9 20 1 4 10 1 4 10 1 4 10 3 28 29 3 28 29 3 28 29 12 18 12 18 12 18 19 31 32 19 31 32 19 31 32 2 3 2 3 2 3 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 4 20 4 20 21 45 21 45 23 24 23 24 23 24 22 46 22 46 17 38 39 17 38 39 17 38 39 17 40 41 17 40 41 17 40 41 16 43 44 16 43 44 16 43 44 15 43 44 15 43 44 15 43 44 22 47 22 47 25 49 25 49 26 50 26 50 21 48 21 48 20 48 20 48 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 99.2695 -143.5073 -25.2231 -167.303 73.1037 -46.77 16.0109 -103.5824 136.5439 120.1197 -114.726 2.6327 -63.5989 61.5555 178.9141 -178.0631 0.1902 5.359 -176.3877 103.43 -21.1483 -134.3507 -50.3675 -174.9457 71.8519 12.6557 -168.6063 165.3275 -15.9345 143.9853 -93.9176 24.1701 -101.2825 20.8145 138.9023 21.482 143.579 -98.3332 -24.0664 95.3654 -143.3504 -132.594 -13.1622 108.1221 99.086 -141.4822 -20.198 -14.5895 168.2942 92.5371 -84.5792 -138.6207 44.263 75.2595 -48.6139 -162.8728 -39.9736 -163.847 81.8941 -167.4132 68.7135 -45.5455 37.7221 -140.6719 -86.3837 95.2224 162.1021 -16.2918 -179.1701 60.1665 -56.7731 55.8237 -64.8397 178.2207 -63.1045 176.2321 59.2925 179.0695 56.7973 -60.2675 -55.7733 -178.0455 64.8897 63.1482 -59.124 -176.1889 2.1956 -176.661 179.676 0.8195 176.4558 -3.5477 -0.3788 179.6177 -87.0344 95.3381 35.0586 -142.569 152.0511 -25.5765 -179.2968 1.2296 -0.6879 179.8385 -55.7421 -178.1144 65.2148 64.0777 -58.2945 -174.9654 -177.4419 60.1859 -56.485 55.4949 -65.36 177.9031 177.2422 56.3872 -60.3496 -64.3013 174.8437 58.1069 55.784 178.1159 -64.6171 177.665 -60.0031 57.2639 -65.4429 56.889 174.156 -55.5964 -177.9989 64.8191 65.4882 -56.9142 -174.0963 -177.5725 60.025 -57.157 -0.1577 179.8555 179.8457 -0.141 -178.4337 1.1329 -0.7539 178.8127 178.6261 0.2688 0.9239 -177.4334 0.1431 -179.5373 179.6207 -0.0596 0.2782 179.9573 -179.735 -0.056 0.0639 179.8215 -179.4957 0.2619 -0.4013 -179.5525 177.9548 -1.1964 0.4768 179.7232 -179.2802 -0.0339 -0.3097 -179.5564 178.8401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.5805 -0.2014 1.8471 1.9466 -150.8033 -164.8536 -150.5442 -4.5488 3.7545 -1.4228 4.5970 -9.4532 4.8562 -4.5488 3.7545 -1.4228 -29.2913 -10.8472 -20.5795 5.1521 2.3130 -5.5671 -28.9554 -32.1515 9.6878 20.2434 -7399.0623 -4069.0683 -1298.2221 -338.3742 -7.1197 -83.5461 136.3081 85.0146 159.5415 -1867.5136 -1437.7717 -868.7457 -2.3456 51.9228 -76.0039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:27,17,25,26,15,16,21,22,23,24,13,14,18,20,11,7,19,8,9,12,10,5,6,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,19.3,20.3,21.3,26.1/rA:53OO1NNCCCCC3C3CC3CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s3s5;s3;s5;s2s3s6;s5;s4s9;s8;s8;s13;s14;s15s16;s9;s11;s12;s18;s20s21;s19;s19;s23;s24;s25s26;s7;s7;s8;s11;s11;s4;s13;s13;s14;s14;s15;s15;s16;s16;s1;s17;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2716563 0.1521391 0.1190953 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= 308 308 311 311 311 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 20138 LenP2D= 62498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.17D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 307 308 308 308 308 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1149.98160948897 -1150.00290508321 -0.021295594242 -1150.32102271609 -0.318117632882 -1150.25989141005 0.061131306045 -1150.47478514429 -0.214893734241 -1150.48818775339 -0.013402609100 -1150.48987675819 -0.001689004801 -1150.49031511128 -0.000438353090 -1150.49032716546 -0.000012054176 -1150.49064061568 -0.000313450229 -1150.49065407586 -0.000013460176 -1150.49064851170 0.000005564165 -1150.49065526729 -0.000006755591 -1150.49065548634 -0.000000219056 -1150.49065549439 -0.000000008051 -1150.49065549493 -0.000000000533 -1150.49065549500 -0.000000000072 -1150.49065549508 -0.000000000083 -1150.49065550 18 1.145526960069e+03 -7.827210555305e+03 2.956779777591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28397296e-01 -7.92465180e-02 7.26689530e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001038411 -0.017687736 -0.019821283 0.033601509 0.023352633 -0.066213134 -0.006740818 -0.009273828 0.008828084 -0.006136704 -0.008085900 0.019717560 -0.004709450 0.015886225 -0.005552569 0.002892268 0.015176939 0.009686929 0.005236821 0.009472719 0.003806417 -0.009258524 -0.000530918 -0.007323027 0.000449247 0.005249302 -0.017004655 -0.030603820 -0.027098658 0.065989964 -0.010720053 -0.016102632 -0.005944479 0.016014392 0.001153916 -0.004895139 0.000378896 -0.006221065 -0.000083091 -0.002517506 0.003993770 -0.003448957 0.007257974 -0.003647689 -0.001480104 0.001619074 0.008582913 -0.001075023 0.006563348 0.002769256 -0.000439735 -0.000377125 -0.004072128 0.005636794 -0.010244841 -0.001515223 -0.000281368 -0.003097365 0.003368566 -0.002198076 -0.004302181 -0.003890220 0.011831399 -0.011004853 0.004588033 -0.002423588 0.000561659 0.001959775 -0.008322408 -0.000450359 -0.000305057 0.002491345 0.005876505 -0.000603228 -0.007750497 0.004255107 -0.004002631 0.010345852 0.009943209 -0.003551160 0.000189866 0.001005922 -0.002411054 -0.002353617 0.000058983 0.001343934 -0.003644760 -0.000963337 -0.000398534 -0.007461187 0.002764457 0.005481202 0.005494121 0.003243780 0.003604311 0.001156007 0.001113710 0.002951544 -0.004934681 -0.001059951 0.002688806 0.002066443 -0.000748366 0.000974568 0.001525191 -0.001611001 -0.000306445 0.002517869 0.001422302 -0.002407096 0.004446345 0.000676531 -0.000713156 -0.000141191 -0.000799656 0.000875505 0.002431435 0.000237187 -0.001182377 0.002560219 0.000059223 0.000773406 -0.000092163 0.001971275 0.003392157 0.001667388 0.001484084 0.000698349 0.000775178 -0.001214347 -0.000525274 -0.000828193 0.001758611 -0.003751351 0.004264327 -0.002312557 0.004212936 -0.004559939 -0.003357135 -0.000602656 0.004325919 -0.003750452 0.001122846 0.000650071 -0.001023933 -0.000650247 0.000143953 -0.004829730 -0.000175894 0.004471207 0.002944490 0.000025020 -0.003757936 0.002057624 -0.001993132 0.004411370 0.005347465 -0.001993344 0.000599550 0.066213134 0.010391321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.50911617796 -1150.50913065132 -0.000014473359 -1150.50913033282 0.000000318506 -1150.50913075169 -0.000000418876 -1150.50913077212 -0.000000020431 -1150.50913078061 -0.000000008484 -1150.50913078139 -0.000000000779 -1150.50913078135 0.000000000033 -1150.50913078133 0.000000000025 -1150.50913078 9 1.144641218223e+03 -7.786637618552e+03 2.936931912920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766174 -18.740806 -14.038125 -14.015795 -9.998008 -9.995568 -9.944288 -9.942888 -9.941445 -9.938871 -9.914970 -9.907568 -9.906030 -9.905937 -9.905897 -9.905170 -9.904731 -9.903994 -9.903532 -9.901040 -9.899306 -9.895752 -9.891165 -9.889629 -9.888864 -9.887056 -9.883439 -0.966587 -0.931750 -0.880645 -0.859435 -0.778833 -0.764040 -0.758042 -0.734537 -0.693176 -0.682476 -0.672959 -0.668881 -0.666105 -0.650266 -0.642548 -0.618304 -0.577632 -0.560349 -0.546160 -0.545642 -0.543738 -0.529669 -0.512444 -0.502692 -0.491899 -0.479808 -0.458358 -0.457349 -0.454630 -0.441402 -0.433167 -0.417637 -0.408547 -0.406671 -0.404032 -0.391588 -0.387624 -0.385726 -0.384847 -0.378813 -0.372376 -0.367768 -0.365321 -0.357600 -0.348857 -0.345480 -0.340400 -0.333730 -0.331632 -0.325034 -0.321926 -0.316378 -0.312011 -0.304583 -0.303112 -0.296608 -0.293083 -0.289411 -0.285583 -0.276468 -0.272567 -0.265705 -0.262834 -0.241657 -0.226016 -0.221979 -0.217860 -0.210427 -0.207811 -0.172988 -0.040679 -0.039400 -0.034456 -0.029744 -0.017788 0.052023 0.061076 0.074766 0.079027 0.084837 0.087673 0.094759 0.097021 0.100524 0.104119 0.110875 0.112446 0.115232 0.121397 0.125536 0.129749 0.131872 0.134639 0.136796 0.141639 0.145239 0.148097 0.150210 0.154781 0.163611 0.167191 0.168225 0.175943 0.177943 0.182723 0.188067 0.188880 0.194605 0.196362 0.198208 0.199567 0.200809 0.207710 0.213525 0.214493 0.219244 0.221348 0.224979 0.229974 0.235610 0.238691 0.244296 0.253978 0.254973 0.263985 0.270764 0.276372 0.280887 0.288847 0.289353 0.294257 0.301017 0.306377 0.310009 0.313552 0.317391 0.323612 0.332890 0.334340 0.343650 0.349452 0.352272 0.353875 0.356177 0.360372 0.366365 0.367493 0.371987 0.376919 0.379243 0.383745 0.386781 0.387679 0.392290 0.399854 0.403049 0.409516 0.411667 0.414680 0.417556 0.426277 0.432118 0.435263 0.443658 0.446930 0.453734 0.457307 0.462995 0.469508 0.474520 0.481919 0.483263 0.489559 0.495249 0.504503 0.509605 0.516341 0.518938 0.524242 0.529653 0.541155 0.552652 0.570844 0.574704 0.593750 0.597901 0.602403 0.615241 0.624005 0.630609 0.632737 0.638547 0.657170 0.664246 0.669196 0.677795 0.687891 0.700603 0.703134 0.706548 0.716352 0.724266 0.741273 0.751188 0.773152 0.786605 0.801518 0.808928 0.823671 0.844829 0.862778 0.870105 0.871670 0.896012 0.909240 0.912666 0.916113 0.922712 0.930832 0.934955 0.944114 0.959072 0.967471 0.974017 0.980292 0.993831 1.007142 1.013948 1.031650 1.035090 1.046966 1.061650 1.071517 1.085005 1.100794 1.104015 1.118859 1.120363 1.122665 1.131674 1.147220 1.150037 1.165640 1.171805 1.188907 1.197970 1.207461 1.220898 1.233853 1.243666 1.249744 1.265923 1.273998 1.301398 1.310478 1.328708 1.377129 1.391957 1.414055 1.462715 1.466068 1.477407 1.495573 1.535693 1.587672 1.617260 1.759949 1.803336 22.304891 22.377258 22.461362 22.507346 22.536428 22.555911 22.563227 22.582167 22.589173 22.605892 22.611317 22.630998 22.651009 22.670638 22.675568 22.682157 22.688371 22.689214 22.703040 22.723577 22.756463 22.785765 22.799965 31.533279 31.572153 41.563880 41.586436 29.116816 29.117613 22.044807 22.044914 15.958256 15.954528 15.956669 15.954093 15.959386 15.956534 15.955244 15.955768 15.951983 15.955288 15.955505 15.955075 15.955788 15.955704 15.956405 15.955018 15.954382 15.956180 15.958377 15.956954 15.958316 15.958480 15.956617 2.250625 2.567149 1.991612 1.997530 1.477888 1.575211 1.387897 1.482418 1.549331 1.561966 1.601800 1.673999 1.402544 1.681172 1.662642 1.545266 1.473698 1.601558 1.367438 1.449244 1.500739 1.514375 1.423705 1.452330 1.252790 1.364929 1.286839 1.393367 1.418015 1.314868 1.236456 1.230152 1.281837 1.278107 1.241806 1.414213 1.159830 1.046157 1.250809 1.303513 1.234334 1.349834 1.413195 1.592287 1.746689 1.265952 1.382721 1.171425 1.242158 1.435557 1.364369 1.370614 1.248919 1.371308 1.230621 1.265363 1.351132 1.682952 1.704037 1.164659 1.417182 1.350250 1.382001 2.107412 1.152279 1.313562 1.274215 2.207629 1.911752 1.635676 1.453920 1.446568 1.538173 1.932181 1.646547 1.596726 1.449040 1.348650 1.248692 1.468825 1.447039 1.235799 1.546214 1.326118 1.116055 1.324915 1.142992 1.256197 1.276006 1.177345 1.587814 1.182490 1.171951 1.225766 1.313266 1.508098 1.240938 1.182801 1.454779 1.361258 1.396512 1.535545 1.619850 1.463852 1.502916 1.466983 1.685645 1.500316 1.387912 1.292380 1.651593 1.404421 1.533186 1.378075 1.360517 1.549193 1.461839 1.437412 1.461616 1.357033 1.432700 1.182424 1.236112 1.663944 1.678470 1.287777 1.464394 1.507345 1.626998 1.450357 1.391055 1.523933 1.686689 1.638431 1.682916 1.958629 1.770566 1.584228 1.341794 1.953450 1.835137 1.908875 1.719301 1.634870 1.916683 1.687369 1.919110 1.786099 2.075243 1.808762 1.855563 1.705930 1.790509 1.844703 1.939789 1.789457 1.847083 2.059715 2.033100 2.148718 2.097545 2.061509 2.163067 1.906404 2.044485 2.060950 1.943827 2.186146 2.213739 2.198948 2.063066 2.226131 2.105478 2.177052 2.105519 2.218193 2.102606 2.424570 1.852148 2.330739 2.165863 2.156965 2.254627 2.081143 2.250686 2.018379 2.002856 3.039450 2.533483 1.919953 2.979961 2.285042 1.902863 2.238966 2.224217 2.122370 2.074197 2.320950 1.642053 2.304453 2.116105 2.256077 2.174080 2.482379 2.366612 2.574777 2.520978 2.630251 2.675673 2.983085 2.633728 2.798888 2.894259 2.635385 2.935135 2.918992 2.835778 2.678951 2.934461 2.951146 2.927026 3.018992 2.765404 2.926532 3.001318 2.999859 2.943768 2.881488 2.815998 2.969192 2.843195 2.950333 2.921754 2.889631 2.898271 2.793583 2.677109 2.735517 2.671202 2.808250 2.874120 2.769177 2.723597 2.616940 2.671864 2.715918 2.840574 2.764970 2.794049 2.858211 2.921900 2.759384 2.852979 3.002906 2.784122 2.829980 2.912166 2.871412 3.287196 2.945572 3.051512 2.990771 3.055021 3.115325 3.825612 4.225450 5.218897 5.166996 57.409402 57.406401 57.413944 57.413656 57.410204 57.406115 57.408679 57.403349 57.406896 57.408741 57.411422 57.400349 57.398614 57.392742 57.372508 57.389136 57.397338 57.399650 57.389886 57.392478 57.395491 57.384203 57.384593 80.073098 80.070351 105.844674 105.841077 1.144641218223D+03 PT12285.700S 2018-01-24T18:01:04.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13226 0.85948 0.93838 0.91420 1.27858 1.16202 1.03126 0.46060 0.39418 0.24926 1.13240 0.85927 0.96551 0.84325 1.19520 1.09177 1.13645 0.36994 0.36930 0.28273 1.15923 0.83097 0.81867 0.73720 0.99712 1.10841 0.96019 0.17175 0.35024 0.02660 1.15925 0.83093 0.82585 0.77906 0.94661 1.16104 0.97241 0.12429 0.41497 0.13547 1.17430 0.81364 0.71981 0.58632 0.88208 0.88269 0.83776 -0.06180 -0.02546 -0.03277 1.17446 0.81368 0.73630 0.60036 0.87276 0.78669 0.83633 0.09717 0.12233 0.11739 1.17434 0.81401 0.72754 0.72014 0.85957 0.90059 0.86676 0.11962 0.19295 0.13850 1.17440 0.81407 0.73287 0.58271 0.78198 0.88442 0.91178 -0.02328 0.01705 0.12745 1.17429 0.81379 0.74999 0.37236 0.88318 0.83791 0.90401 -0.08189 0.09977 -0.04081 1.17443 0.81395 0.78654 0.19670 0.87556 0.79885 0.85552 0.06194 0.15254 0.08433 1.17421 0.81404 0.71676 0.75075 0.88947 0.85427 0.95171 0.12072 0.11798 0.31200 1.17440 0.81383 0.76662 0.33985 0.89607 0.84148 0.84007 -0.06983 0.09223 0.11805 1.17425 0.81416 0.72118 0.64380 0.85106 0.90318 0.91998 0.03537 0.16238 0.18293 1.17425 0.81418 0.72059 0.64356 0.89014 0.85553 0.92957 0.11198 0.09401 0.20075 1.17428 0.81422 0.72197 0.62570 0.88432 0.87539 0.90538 0.13092 0.08824 0.18994 1.17428 0.81423 0.72234 0.62318 0.85848 0.90104 0.90535 0.05456 0.16293 0.18827 1.17428 0.81428 0.72350 0.61861 0.89159 0.86356 0.90792 0.13710 0.07115 0.19654 1.17433 0.81401 0.74948 0.53583 0.90674 0.83151 0.90174 0.09948 0.23847 0.17549 1.17437 0.81383 0.75760 0.38186 0.89817 0.78618 0.91434 -0.14962 0.14570 -0.21300 1.17428 0.81409 0.74482 0.53535 0.90242 0.84788 0.90548 0.09314 0.22678 0.15097 1.17434 0.81415 0.74985 0.51305 0.89851 0.83042 0.90367 0.06875 0.16671 0.14793 1.17440 0.81413 0.75589 0.52182 0.91679 0.81704 0.88260 0.15111 0.17160 0.01171 1.17435 0.81396 0.75337 0.53666 0.91227 0.78625 0.93549 0.02026 0.21022 0.21647 1.17436 0.81399 0.75098 0.54429 0.91842 0.79406 0.92007 0.13429 0.22600 0.18690 1.17438 0.81407 0.75449 0.52223 0.92043 0.77938 0.92376 0.07587 0.19547 0.08317 1.17438 0.81412 0.75509 0.51223 0.91090 0.78447 0.92712 0.01324 0.22913 0.11449 1.17438 0.81414 0.75401 0.52932 0.92741 0.78848 0.90803 0.15015 0.22230 -0.01028 0.51222 0.23738 0.51252 0.23701 0.51277 0.29181 0.50201 0.22932 0.51337 0.25316 0.49848 0.21990 0.50971 0.26569 0.51410 0.25226 0.51533 0.27617 0.50650 0.24356 0.51510 0.28366 0.51515 0.29246 0.51541 0.29319 0.51508 0.28242 0.47385 0.15288 0.51644 0.28488 0.51343 0.28586 0.52032 0.24313 0.51883 0.23919 0.51987 0.25389 0.51894 0.25503 0.51463 0.21758 0.52131 0.23766 0.51958 0.24957 0.51999 0.25211 0.51980 0.24845 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420229 -0.245835 -0.160381 -0.349885 0.223429 -0.157461 -0.514002 -0.003442 0.287391 0.199639 -0.701916 0.187219 -0.408293 -0.434547 -0.410366 -0.404667 -0.398526 -0.427074 0.490578 -0.395210 -0.267392 -0.217077 -0.359311 -0.463356 -0.243263 -0.235172 -0.257921 0.250397 0.250470 0.195422 0.268669 0.233472 0.281622 0.224600 0.233645 0.208502 0.249942 0.201245 0.192399 0.191398 0.202505 0.373270 0.198679 0.200714 0.236550 0.241980 0.226238 0.226030 0.267792 0.241024 0.230853 0.227906 0.231747 0.00000 -9.99557 -9.94429 -9.94289 -9.94145 -9.93887 -9.91497 -9.90757 -9.90603 -9.90594 -9.90590 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0.17594 0.17794 0.18272 0.18807 0.18888 0.19460 0.19636 0.19821 0.19957 0.20081 0.20771 0.21353 0.21449 0.21924 0.22135 0.22498 0.22997 0.23561 0.23869 0.24430 0.25398 0.25497 0.26398 0.27076 0.27637 0.28089 0.28885 0.28935 0.29426 0.30102 0.30638 0.31001 0.31355 0.31739 0.32361 0.33289 0.33434 0.34365 0.34945 0.35227 0.35387 0.35618 0.36037 0.36636 0.36749 0.37199 0.37692 0.37924 0.38374 0.38678 0.38768 0.39229 0.39985 0.40305 0.40952 0.41167 0.41468 0.41756 0.42628 0.43212 0.43526 0.44366 0.44693 0.45373 0.45731 0.46299 0.46951 0.47452 0.48192 0.48326 0.48956 0.49525 0.50450 0.50961 0.51634 0.51894 0.52424 0.52965 0.54116 0.55265 0.57084 0.57470 0.59375 0.59790 0.60240 0.61524 0.62401 0.63061 0.63274 0.63855 0.65717 0.66425 0.66920 0.67779 0.68789 0.70060 0.70313 0.70655 0.71635 0.72427 0.74127 0.75119 0.77315 0.78660 0.80152 0.80893 0.82367 0.84483 0.86278 0.87010 0.87167 0.89601 0.90924 0.91267 0.91611 0.92271 0.93083 0.93495 0.94411 0.95907 0.96747 0.97402 0.98029 0.99383 1.00714 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13234 0.85940 0.94398 0.92260 1.22258 1.17745 1.04293 0.41875 0.41640 0.27984 1.13251 0.85919 0.96831 0.87233 1.19883 1.08670 1.09314 0.38661 0.40349 0.29421 1.15921 0.83097 0.82032 0.72674 0.99319 1.12039 0.96114 0.14358 0.36353 0.01833 1.15913 0.83108 0.81534 0.75992 0.98517 1.09470 1.03368 0.18094 0.30710 0.22207 1.17435 0.81369 0.71784 0.60558 0.87421 0.87286 0.83454 -0.05494 -0.01400 -0.01151 1.17446 0.81370 0.73465 0.58861 0.87727 0.78370 0.83466 0.07705 0.10313 0.09063 1.17434 0.81402 0.72997 0.70251 0.83691 0.92035 0.86914 0.10354 0.21236 0.13828 1.17439 0.81409 0.73314 0.57888 0.78865 0.87461 0.91733 -0.02934 0.02072 0.12376 1.17430 0.81385 0.74644 0.39521 0.87920 0.85257 0.88624 -0.08359 0.07157 -0.00229 1.17447 0.81398 0.78456 0.23112 0.88127 0.77528 0.85095 0.07618 0.17235 0.07151 1.17424 0.81406 0.71806 0.74686 0.88367 0.85139 0.94889 0.11798 0.13211 0.28171 1.17438 0.81388 0.76594 0.31640 0.88214 0.86149 0.83661 -0.08721 0.09444 0.09156 1.17426 0.81416 0.72052 0.65387 0.84094 0.90037 0.92784 0.03554 0.16016 0.19623 1.17428 0.81419 0.72186 0.64178 0.88778 0.84937 0.92774 0.12359 0.08194 0.20405 1.17430 0.81424 0.72193 0.63086 0.88252 0.86832 0.90230 0.13608 0.08317 0.18404 1.17430 0.81424 0.72223 0.63085 0.85083 0.89978 0.90209 0.05437 0.16414 0.18198 1.17430 0.81429 0.72310 0.62673 0.88570 0.86029 0.90724 0.13066 0.07546 0.19443 1.17437 0.81402 0.74874 0.55823 0.89861 0.85025 0.87045 0.08966 0.22147 0.19147 1.17441 0.81390 0.75497 0.40984 0.88294 0.77503 0.91701 -0.12712 0.16854 -0.26400 1.17430 0.81414 0.74259 0.54630 0.88639 0.86742 0.88527 0.08570 0.22036 0.17237 1.17437 0.81418 0.74874 0.52904 0.89383 0.84368 0.87681 0.09076 0.13671 0.16645 1.17443 0.81415 0.75614 0.53143 0.90923 0.83476 0.85257 0.14057 0.13809 0.05527 1.17440 0.81400 0.75375 0.55745 0.90398 0.76963 0.93762 0.06876 0.20984 0.19517 1.17439 0.81401 0.75037 0.56150 0.90527 0.78326 0.92335 0.10232 0.24929 0.17756 1.17442 0.81412 0.75500 0.52805 0.90257 0.76997 0.93098 0.05192 0.22115 0.08132 1.17441 0.81414 0.75404 0.52867 0.90030 0.77258 0.93183 0.05437 0.22323 0.09300 1.17442 0.81417 0.75419 0.54145 0.91645 0.77706 0.90977 0.15377 0.23885 -0.03116 0.51287 0.22829 0.51495 0.23711 0.51745 0.29435 0.50762 0.23123 0.51461 0.27185 0.49383 0.21606 0.50992 0.25063 0.51343 0.25609 0.51454 0.28258 0.51036 0.24734 0.51442 0.28369 0.51358 0.30021 0.51359 0.29876 0.51443 0.28364 0.47062 0.16014 0.51517 0.28705 0.51279 0.28765 0.51678 0.25538 0.51466 0.25424 0.51606 0.26068 0.51617 0.26206 0.51369 0.22389 0.51715 0.25278 0.51604 0.25790 0.51645 0.25881 0.51592 0.25544 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.416264 -0.295326 -0.137396 -0.389122 0.187384 -0.077867 -0.501406 0.003776 0.266501 0.168330 -0.668968 0.250364 -0.423897 -0.426558 -0.397754 -0.394814 -0.392192 -0.417290 0.494484 -0.394845 -0.274569 -0.206633 -0.384607 -0.441331 -0.229510 -0.246580 -0.248956 0.258833 0.247942 0.188192 0.261151 0.213542 0.290114 0.239455 0.230479 0.202877 0.242296 0.201892 0.186210 0.187652 0.201927 0.369242 0.197776 0.199563 0.227844 0.231098 0.223267 0.221765 0.262423 0.230063 0.226058 0.224739 0.228647 0.00000 3.97816586e-01 4.13871122e-01 1.02795763e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0111 1.0520 2.6128 2.9926 -152.9437 -159.9978 -154.9269 -6.4966 2.5986 -2.8118 3.0125 -4.0417 1.0292 -6.4966 2.5986 -2.8118 -17.3898 10.7884 -4.2564 1.0748 5.9149 8.9245 -16.7947 -23.7615 -10.2460 28.7248 -7613.4928 -4122.1324 -1330.4321 -283.1702 -44.2116 -53.5521 107.9069 77.9267 93.2307 -1865.2038 -1507.8660 -855.2448 -37.4803 45.0318 -64.5033 0 -1150.5091308 3.38E-9 2.388E-5 2.2396887,-3.0048897,0.7652009,-4.8300415,1.9319667,-2.0905196 C01 [X(C23H26N2O2)] 0.3978166 0.4138711 1.0279576 @ -0.000044073 -0.000094167 -0.000009222 -0.000006320 0.000013223 0.000008843 0.000026136 0.000018332 -0.000069710 -0.000004384 -0.000008963 -0.000073189 0.000000299 0.000029707 -0.000084791 0.000102254 0.000061641 0.000090076 -0.000024576 -0.000057823 0.000030781 0.000008252 0.000006706 0.000036794 -0.000009166 -0.000001491 -0.000026917 -0.000044033 -0.000005284 -0.000014357 0.000051971 -0.000042015 0.000031166 -0.000034668 0.000030181 0.000049228 0.000013125 0.000017848 0.000008917 -0.000000546 -0.000010158 0.000002622 -0.000007617 -0.000003550 -0.000000602 0.000005209 -0.000017968 0.000002102 -0.000011580 -0.000001467 0.000004137 -0.000035268 -0.000006796 0.000016632 0.000009129 0.000003137 0.000009339 -0.000006814 -0.000000746 -0.000009865 0.000014003 -0.000013736 0.000009269 0.000000635 0.000006682 -0.000005864 0.000017973 0.000030685 -0.000051260 -0.000046879 0.000022592 0.000023370 -0.000001797 -0.000005969 0.000003263 0.000007178 -0.000003143 0.000002111 0.000006052 -0.000016965 0.000003410 0.000016291 0.000000085 -0.000000604 0.000003356 -0.000016036 0.000002792 -0.000007308 0.000000792 -0.000008331 -0.000026906 0.000002841 -0.000002777 -0.000013132 0.000030247 0.000012052 0.000018058 0.000014382 0.000022326 -0.000003102 -0.000013008 0.000001430 -0.000004275 -0.000005106 -0.000006603 -0.000002702 0.000002277 -0.000010381 -0.000005466 0.000001924 0.000002585 0.000011920 0.000001768 0.000005994 0.000000962 -0.000005320 -0.000006351 -0.000002246 0.000008567 -0.000001373 0.000006385 0.000006058 0.000003794 0.000014056 0.000029516 -0.000015712 -0.000000702 0.000000620 -0.000005175 0.000006866 -0.000002170 -0.000001929 0.000005525 0.000005913 -0.000000515 0.000009675 -0.000007989 -0.000006314 -0.000007239 0.000007381 -0.000002795 -0.000001776 -0.000005016 0.000004981 0.000000521 -0.000009858 0.000022787 0.000000236 -0.000003696 -0.000001959 -0.000002499 -0.000000841 0.000001088 -0.000001327 -0.000001454 0.000001261 0.000000332 0.000007633 0.000003445 336.25829999999974 AuxInfo=1/0/N:27,17,25,26,15,16,21,22,23,24,13,14,18,20,11,7,19,8,9,12,10,5,6,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,19.3,20.3,21.3,26.1/rA:53OO1NNCCCCC3C3CC3CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s3s5;s3;s5;s2s3s6;s5;s4s9;s8;s8;s13;s14;s15s16;s9;s11;s12;s18;s20s21;s19;s19;s23;s24;s25s26;s7;s7;s8;s11;s11;s4;s13;s13;s14;s14;s15;s15;s16;s16;s1;s17;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000244324 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 0 1 AuxInfo=1/0/N:27,17,25,26,15,16,21,22,23,24,13,14,18,20,11,7,19,8,9,12,10,5,6,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,19.3,20.3,21.3,26.1/rA:53OO1NNCCCCC3C3CC3CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s3s5;s3;s5;s2s3s6;s5;s4s9;s8;s8;s13;s14;s15s16;s9;s11;s12;s18;s20s21;s19;s19;s23;s24;s25s26;s7;s7;s8;s11;s11;s4;s13;s13;s14;s14;s15;s15;s16;s16;s1;s17;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1488.inp" -scrdir="/scratch/" chk=000244324-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 000244324 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000432 0.000072 0.063901 0.023777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.553131e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2554.5553411248 322 752 322 97 97 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 53 53 53 1.00e+00 60 F C23H26N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:27,17,25,26,15,16,21,22,23,24,13,14,18,20,11,7,19,8,9,12,10,5,6,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,19.3,20.3,21.3,26.1/rA:53OO1NNCCCCC3C3CC3CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s3s5;s3;s5;s2s3s6;s5;s4s9;s8;s8;s13;s14;s15s16;s9;s11;s12;s18;s20s21;s19;s19;s23;s24;s25s26;s7;s7;s8;s11;s11;s4;s13;s13;s14;s14;s15;s15;s16;s16;s1;s17;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2716563 0.1521391 0.1190953 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= 23005 NPrTT= 117048 LenC2= 20138 LenP2D= 62498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.17D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 307 308 308 308 309 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1150.01540870489 -1149.97652072391 0.038887980976 -1150.29828267039 -0.321761946474 -1150.33268745327 -0.034404782881 -1150.50063873613 -0.167951282861 -1150.50619635323 -0.005557617107 -1150.50806428947 -0.001867936240 -1150.50845429228 -0.000390002809 -1150.50847441199 -0.000020119712 -1150.50917070391 -0.000696291911 -1150.50918444064 -0.000013736738 -1150.50918047669 0.000003963957 -1150.50918542405 -0.000004947362 -1150.50918552835 -0.000000104297 -1150.50918553124 -0.000000002892 -1150.50918553158 -0.000000000338 -1150.50918553163 -0.000000000052 -1150.50918553171 -0.000000000080 -1150.50918553 18 1.144640843192e+03 -7.786637254121e+03 2.936931884273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523240 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 4.74D+02 7.02D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.12D+02 2.79D+00. 159 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 3.84D-01 5.60D-02. 159 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.34D-04 7.12D-04. 98 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 2.58D-08 9.89D-06. 11 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 3.18D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 3.36D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 748 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.565 29.393 215.419 20.425 -15.934 223.462 518.726 60.516 353.628 59.163 -61.208 505.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13227.300S 2018-01-24T18:56:15.000+01:00 -18.76618 -18.74079 -14.03811 -14.01581 -9.99802 -9.99556 -9.94428 -9.94290 -9.94144 -9.93888 -9.91498 -9.90757 -9.90604 -9.90594 -9.90590 -9.90518 -9.90473 -9.90400 -9.90354 -9.90105 -9.89931 -9.89576 -9.89117 -9.88963 -9.88886 -9.88706 -9.88344 -0.96658 -0.93175 -0.88064 -0.85943 -0.77883 -0.76405 -0.75804 -0.73454 -0.69317 -0.68248 -0.67296 -0.66888 -0.66610 -0.65027 -0.64254 -0.61830 -0.57763 -0.56035 -0.54616 -0.54564 -0.54374 -0.52967 -0.51244 -0.50269 -0.49190 -0.47981 -0.45836 -0.45734 -0.45463 -0.44140 -0.43317 -0.41764 -0.40855 -0.40667 -0.40403 -0.39159 -0.38763 -0.38573 -0.38485 -0.37881 -0.37238 -0.36777 -0.36532 -0.35760 -0.34885 -0.34548 -0.34040 -0.33373 -0.33163 -0.32503 -0.32193 -0.31638 -0.31201 -0.30458 -0.30311 -0.29661 -0.29308 -0.28941 -0.28558 -0.27647 -0.27257 -0.26571 -0.26283 -0.24166 -0.22602 -0.22198 -0.21786 -0.21042 -0.20781 -0.17299 -0.04068 -0.03941 -0.03446 -0.02974 -0.01780 0.05202 0.06106 0.07476 0.07901 0.08483 0.08768 0.09475 0.09701 0.10052 0.10411 0.11087 0.11245 0.11523 0.12138 0.12553 0.12974 0.13187 0.13464 0.13679 0.14163 0.14523 0.14809 0.15020 0.15477 0.16361 0.16719 0.16822 0.17594 0.17793 0.18273 0.18806 0.18888 0.19460 0.19636 0.19820 0.19956 0.20080 0.20770 0.21353 0.21449 0.21924 0.22134 0.22497 0.22997 0.23560 0.23869 0.24428 0.25397 0.25492 0.26398 0.27075 0.27636 0.28087 0.28883 0.28934 0.29425 0.30101 0.30636 0.30999 0.31354 0.31739 0.32360 0.33288 0.33433 0.34366 0.34944 0.35225 0.35387 0.35617 0.36034 0.36637 0.36748 0.37199 0.37691 0.37922 0.38371 0.38678 0.38767 0.39227 0.39985 0.40303 0.40950 0.41166 0.41467 0.41753 0.42625 0.43210 0.43525 0.44363 0.44691 0.45374 0.45732 0.46298 0.46948 0.47451 0.48192 0.48325 0.48953 0.49524 0.50446 0.50960 0.51632 0.51892 0.52424 0.52961 0.54112 0.55265 0.57083 0.57466 0.59373 0.59789 0.60239 0.61525 0.62401 0.63062 0.63274 0.63851 0.65717 0.66423 0.66921 0.67776 0.68786 0.70061 0.70315 0.70654 0.71635 0.72427 0.74124 0.75118 0.77317 0.78660 0.80152 0.80894 0.82367 0.84484 0.86277 0.87008 0.87167 0.89599 0.90923 0.91266 0.91612 0.92273 0.93083 0.93496 0.94411 0.95907 0.96747 0.97402 0.98029 0.99383 1.00714 1.01396 1.03165 1.03507 1.04695 1.06164 1.07154 1.08498 1.10080 1.10403 1.11886 1.12037 1.12266 1.13167 1.14722 1.15006 1.16564 1.17179 1.18891 1.19796 1.20746 1.22089 1.23385 1.24368 1.24977 1.26591 1.27402 1.30141 1.31048 1.32871 1.37712 1.39196 1.41405 1.46271 1.46606 1.47740 1.49557 1.53570 1.58766 1.61726 1.75994 1.80331 22.30489 22.37725 22.46136 22.50735 22.53642 22.55591 22.56322 22.58217 22.58916 22.60589 22.61132 22.63100 22.65101 22.67063 22.67557 22.68215 22.68836 22.68921 22.70304 22.72358 22.75646 22.78576 22.79996 31.53329 31.57215 41.56388 41.58645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.416108 -0.295368 -0.137083 -0.389012 0.187340 -0.078494 -0.501746 0.003512 0.266452 0.168516 -0.668694 0.250320 -0.423730 -0.426650 -0.397754 -0.394598 -0.392372 -0.417326 0.494296 -0.394803 -0.274553 -0.206653 -0.384462 -0.441368 -0.229510 -0.246505 -0.248987 0.258967 0.247953 0.188268 0.261173 0.213514 0.290139 0.239404 0.230464 0.202920 0.242299 0.201897 0.186194 0.187604 0.201900 0.369260 0.197811 0.199621 0.227872 0.231101 0.223264 0.221778 0.262461 0.230069 0.226049 0.224691 0.228670 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.046848 -0.295368 -0.137083 -0.098873 0.187340 -0.078494 0.005173 0.191781 0.266452 0.168516 -0.194007 0.250320 0.046137 0.018569 -0.009664 -0.005094 0.005060 -0.189455 0.494296 -0.163702 -0.051289 0.015125 -0.122001 -0.211299 -0.003461 -0.021814 -0.020317 0.00000 4.00527125e-01 -3.02939761e-01 -1.06475853e+00 3.21565204e+02 2.93933802e+01 2.15418559e+02 2.04247325e+01 -1.59337025e+01 2.23462364e+02 -8.8816 -5.9544 -0.0009 -0.0007 0.0005 7.3781 27.2284 33.6206 36.7354 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7717 33.5718 36.6252 52.0466 59.7873 75.3008 83.3867 109.0287 128.7063 145.7577 171.8297 194.1819 201.2351 218.9496 223.0227 251.5750 257.8345 293.7761 321.2567 323.0390 344.8247 348.9622 358.5446 390.8358 406.3510 440.0688 442.6342 445.7953 452.4268 472.2334 483.8650 501.8741 516.5762 554.0939 574.0666 581.5019 601.8398 617.9661 622.6621 649.7333 675.5260 701.6161 709.8907 728.7216 747.1138 751.2715 765.6940 783.0444 787.7610 798.9983 832.6795 845.7360 850.0616 858.0337 866.8908 888.3768 893.8885 905.5193 917.6229 920.9853 926.6638 928.4892 957.2712 966.6276 980.4007 990.3538 993.3133 998.2153 1016.1666 1026.3014 1028.3920 1033.9571 1035.8991 1046.8321 1053.8215 1074.7611 1087.0383 1095.9809 1111.2435 1112.9112 1129.0403 1156.7710 1168.1640 1170.9307 1174.7723 1186.6726 1190.8160 1196.0049 1213.5759 1222.3188 1246.7454 1252.5718 1255.3799 1257.8155 1269.4113 1271.1651 1279.7424 1308.1129 1316.6189 1321.8097 1328.8169 1329.8931 1332.0294 1333.2100 1341.5207 1342.6460 1359.9338 1382.6776 1389.1237 1420.6117 1428.3399 1440.3503 1456.5982 1460.8569 1462.2715 1464.2101 1468.2511 1471.7220 1477.1408 1481.0760 1481.4203 1482.2278 1589.1613 1604.5819 1612.8897 1624.6632 1634.5714 2960.0069 2962.3258 2973.3192 2974.4898 2986.6562 2989.3869 2999.8032 3000.0598 3028.0389 3030.9915 3039.1794 3051.1787 3052.9312 3066.3016 3067.1931 3104.3803 3120.9234 3124.0613 3128.7267 3136.1181 3145.5441 3149.7577 3162.8792 3164.0065 3404.6206 3575.3883 3.1392 3.7046 4.8888 5.5572 4.2519 3.9024 4.6689 4.4843 5.0841 5.0081 4.0829 3.6770 5.3938 5.4737 1.7842 3.2977 4.6612 3.8403 2.1352 4.9551 2.0774 3.3399 2.1890 4.0277 2.8230 3.0624 3.1346 2.3491 3.4391 1.9411 2.1345 1.6751 2.0060 4.5754 3.8928 4.4942 4.6050 5.6886 4.4458 4.9827 5.3491 6.5309 1.7995 4.9008 1.6639 2.3637 2.1373 2.7007 1.4406 3.6490 3.2201 2.0358 1.5866 1.2686 2.4693 1.9471 1.5392 2.5078 1.9889 1.8474 1.6912 1.4437 3.2405 1.3005 1.4092 5.6007 3.4444 1.3894 3.0813 2.2129 2.2416 3.5550 2.5704 1.8807 1.1922 1.3115 1.6614 2.4646 2.6213 3.1860 2.1955 2.6145 1.1611 1.0578 2.0928 1.1203 1.8102 1.9792 2.8207 1.4960 1.4142 1.4640 1.5447 1.3049 1.4066 1.5202 2.1519 1.2705 1.4293 1.4215 1.2950 1.3703 1.4974 1.3754 1.4670 1.4724 1.5992 6.6437 2.5197 2.5957 2.5290 2.1437 1.2131 2.2724 1.0885 1.0880 1.0863 1.0848 1.1414 2.0600 1.3220 2.3063 5.9649 6.6538 6.1532 7.4235 8.2473 1.0644 1.0639 1.0640 1.0801 1.0612 1.0611 1.0619 1.0621 1.0967 1.0938 1.1031 1.1040 1.1033 1.1034 1.0991 1.0878 1.0865 1.0861 1.0884 1.0918 1.0939 1.0952 1.1009 1.0999 1.0649 1.0785 0.0013 0.0025 0.0039 0.0089 0.0090 0.0130 0.0191 0.0314 0.0496 0.0627 0.0710 0.0817 0.1287 0.1546 0.0523 0.1230 0.1826 0.1953 0.1298 0.3047 0.1455 0.2396 0.1658 0.3625 0.2746 0.3494 0.3618 0.2751 0.4148 0.2550 0.2944 0.2486 0.3154 0.8276 0.7559 0.8954 0.9827 1.2799 1.0156 1.2393 1.4382 1.8942 0.5343 1.5334 0.5472 0.7860 0.7383 0.9757 0.5267 1.3725 1.3155 0.8579 0.6755 0.5503 1.0933 0.9054 0.7246 1.2115 0.9867 0.9233 0.8556 0.7333 1.7496 0.7160 0.7981 3.2365 2.0023 0.8157 1.8746 1.3733 1.3967 2.2392 1.6251 1.2143 0.7800 0.8926 1.1567 1.7442 1.9072 2.3250 1.6489 2.0613 0.9335 0.8545 1.7017 0.9295 1.5124 1.6680 2.4476 1.3169 1.2951 1.3533 1.4343 1.2164 1.3354 1.4473 2.0765 1.2809 1.4598 1.4633 1.3472 1.4279 1.5654 1.4404 1.5556 1.5638 1.7426 7.4834 2.8648 3.0864 3.0399 2.6203 1.5164 2.8572 1.3713 1.3743 1.3797 1.3844 1.4674 2.6624 1.7094 2.9853 8.8754 10.0936 9.4311 11.5447 12.9829 5.4948 5.5006 5.5421 5.6306 5.5775 5.5867 5.6301 5.6319 5.9249 5.9207 6.0032 6.0556 6.0587 6.1122 6.0924 6.1766 6.2353 6.2452 6.2772 6.3269 6.3770 6.4016 6.4887 6.4873 7.2728 8.1233 0.0286 0.0403 0.1985 0.5358 0.2361 0.1876 0.3078 0.2158 0.5119 1.2060 0.9037 0.9512 2.7983 7.0867 0.0880 8.3897 0.4565 15.3665 1.4144 10.1921 8.6210 5.3582 17.6629 0.6659 1.8663 0.6316 3.7077 34.1672 7.6102 55.4423 38.3539 112.5274 26.1077 28.5601 9.9719 11.9005 8.1521 0.6115 1.4890 2.0537 7.4419 8.8530 52.6620 10.4645 46.3776 66.9830 30.4124 1.0964 0.8211 2.8610 3.1460 0.2715 3.1375 1.9270 1.3683 0.8959 15.9955 9.8618 14.0419 0.1829 3.1706 4.0726 34.5353 0.1403 1.3569 0.3068 51.9470 2.7128 36.4588 28.9830 26.3109 68.2916 29.5170 1.7533 1.4271 0.5367 6.3358 5.5010 0.0651 7.5818 15.0199 36.7856 1.4318 0.2798 7.2190 1.1841 14.3737 20.9985 2.0655 20.7497 25.5401 25.8501 69.5836 1.3880 1.3820 26.1817 15.2792 0.3595 13.0148 7.7522 2.6981 1.6115 38.0447 0.4217 0.2672 21.0126 50.9072 0.2973 31.6141 2.6916 22.4777 7.7646 4.2832 57.3132 7.8253 4.8825 9.8422 18.4441 10.7613 51.3996 29.4713 31.5358 1.9866 4.3240 8.1526 58.3420 215.0012 28.3631 43.0592 35.3856 9.8343 23.0488 34.0665 23.9972 12.0832 65.0381 61.4575 38.1444 17.8334 27.7790 29.6012 5.7786 12.4593 6.8227 0.4945 9.5882 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