Gaussian 09 GINC-KIMIK2030 CBGUSER 000146208 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.1888999999998 0 1 AuxInfo=1/0/N:22,23,19,20,10,9,11,17,18,15,16,8,14,13,12,21,7,6,5,2,1,3,4/E:(1,2)(3,4)/CRV:14.3,15.3,16.3,20.1,21.1,23.1/rA:52O1O1OO1NNNCCCCC3C3CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s5s10;s1s5;s2s6s8;s7s12;s14;s6;s16;s17;s15;s15;s3s4s16;s18;s18;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27215.inp" -scrdir="/scratch/" chk=000146208.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146208 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 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 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 12 13 21 52 21 8 11 12 13 16 34 14 44 45 9 13 24 10 25 26 11 27 28 29 30 14 15 31 19 20 32 17 21 33 18 35 36 22 23 37 38 39 40 41 42 43 46 47 48 49 50 51 1.2321 1.2282 1.3545 0.9809 1.2262 1.4571 1.4607 1.3861 1.3872 1.4399 1.0159 1.4567 1.0197 1.0188 1.5244 1.499 1.0955 1.5267 1.0943 1.0968 1.5212 1.0935 1.0964 1.0955 1.0918 1.5079 1.5394 1.0936 1.5329 1.5326 1.0972 1.5362 1.5205 1.0989 1.5458 1.0981 1.0991 1.5333 1.527 1.0971 1.0948 1.0954 1.0947 1.0948 1.0963 1.0942 1.0922 1.0962 1.0951 1.095 1.0948 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 8 8 11 13 13 16 14 14 44 5 5 5 9 9 13 8 8 8 10 10 25 9 9 9 11 11 27 5 5 5 10 10 29 1 1 5 2 2 6 7 7 7 12 12 15 14 14 14 19 19 20 6 6 6 17 17 21 16 16 16 18 18 35 17 17 17 22 22 23 15 15 15 38 38 39 15 15 15 41 41 42 3 3 4 18 18 18 46 46 47 18 18 18 49 49 50 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 52 11 12 12 16 34 34 44 45 45 9 13 24 13 24 24 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 5 14 14 6 8 8 12 15 31 15 31 31 19 20 32 20 32 32 17 21 33 21 33 33 18 35 36 35 36 36 22 23 37 23 37 37 38 39 40 39 40 40 41 42 43 42 43 43 4 16 16 46 47 48 47 48 48 49 50 51 50 51 51 111.9564 111.1415 122.4922 125.9477 123.341 119.0345 117.6245 109.8039 110.0716 105.8386 104.7154 107.1436 109.7693 111.8014 112.4425 110.6569 103.4427 113.8014 109.7668 112.2024 109.236 108.2743 103.2847 112.8716 109.9424 112.5814 110.1499 107.9687 104.8691 108.1007 111.6035 110.4294 112.357 109.3413 124.1411 120.3372 115.5196 125.7239 121.8452 112.422 106.1079 112.4765 106.2342 112.1754 110.7243 108.9521 114.1548 111.3001 108.1869 109.8251 106.6226 106.3317 112.2663 113.165 106.3135 112.9358 107.3744 104.0322 117.6858 109.4813 107.496 109.0478 106.7894 105.649 109.2207 113.8424 108.9438 109.4127 108.2114 107.0518 110.6299 110.5693 111.8555 107.7237 108.3056 107.6058 112.088 110.2525 111.9018 107.293 108.5291 106.5166 122.2717 114.5199 123.1558 111.6064 110.5039 111.7457 106.0706 109.1521 107.5232 111.1002 110.5185 111.1619 107.8106 108.1614 107.9568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 11 11 11 12 12 12 8 8 8 12 12 12 8 8 11 11 16 16 34 34 13 13 13 34 34 34 44 44 44 45 45 45 5 5 5 13 13 13 24 24 24 5 5 9 9 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 1 1 1 5 5 5 7 7 7 12 12 12 31 31 31 14 14 14 20 20 20 32 32 32 14 14 14 19 19 19 32 32 32 6 6 6 21 21 21 33 33 33 6 6 17 17 33 33 16 16 16 35 35 35 36 36 36 17 17 17 23 23 23 37 37 37 17 17 17 22 22 22 37 37 37 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 4 16 9 13 24 9 13 24 10 29 30 10 29 30 1 14 1 14 2 8 2 8 17 21 33 17 21 33 12 15 31 12 15 31 10 25 26 10 25 26 10 25 26 2 6 2 6 2 6 11 27 28 11 27 28 11 27 28 5 29 30 5 29 30 5 29 30 7 15 31 7 15 31 19 20 32 19 20 32 19 20 32 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 18 35 36 18 35 36 18 35 36 3 4 3 4 3 4 22 23 37 22 23 37 22 23 37 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 1.0988 178.5381 -11.2523 107.6197 -132.1707 161.7272 -79.4008 40.8088 -11.1955 106.6268 -133.0948 176.1207 -66.057 54.2214 8.0979 -172.4249 -179.9972 -0.52 0.0101 178.9382 179.9254 -1.1465 86.7284 -143.9835 -30.4039 -93.1881 36.1 149.6797 -61.5848 175.4149 56.3013 -177.7153 59.2844 -59.8291 28.9338 150.9439 -87.5437 -86.743 35.2671 156.7795 148.0667 -89.9232 31.5892 -29.8987 151.1257 84.2871 -94.6885 -149.5406 31.4838 -35.5075 -157.3657 82.0214 -158.5814 79.5603 -41.0526 81.3444 -40.5139 -161.1268 28.8738 -87.3528 150.2797 150.9269 34.7003 -87.6672 -88.5094 155.2641 32.8966 -33.6382 89.5518 -148.497 146.8632 -89.9468 32.0044 -62.0144 63.0011 179.4739 178.4561 -56.5285 59.9444 55.4993 -179.4852 -63.0123 -53.3573 -172.6132 67.4795 -179.1513 61.5928 -58.3145 66.0407 -53.2152 -173.1224 -59.6831 -179.1339 62.5108 67.7212 -51.7296 -170.0848 -177.2855 63.2637 -55.0915 48.5022 173.7101 -71.99 -80.9049 44.303 158.6029 164.999 -69.7931 44.5068 -4.1766 173.2371 124.7687 -57.8175 -119.1288 58.285 59.9993 -177.3912 -58.0086 -65.4225 57.187 176.5697 -179.1411 -56.5316 62.8511 -71.0855 171.1402 51.4542 163.6921 45.9178 -73.7683 47.3808 -70.3936 169.9204 178.0246 58.3894 -61.4694 -59.4713 -179.1065 61.0347 57.5736 -62.0616 178.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 312 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 16630 LenP2D= 50938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.01D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00203 0.00211 0.00312 0.00326 0.00363 0.00389 0.00447 0.00458 0.00548 0.00564 0.00619 0.00663 0.00982 0.01248 0.01514 0.02300 0.02411 0.02557 0.02848 0.03099 0.03251 0.03405 0.03583 0.03797 0.03993 0.04246 0.04277 0.04621 0.04642 0.04713 0.04837 0.04923 0.05037 0.05109 0.05215 0.05307 0.05353 0.05435 0.05457 0.05508 0.05531 0.05582 0.05585 0.05661 0.05683 0.05745 0.05793 0.05976 0.06294 0.06486 0.06530 0.06864 0.06910 0.06968 0.07387 0.08381 0.08826 0.09039 0.09343 0.10865 0.12682 0.14040 0.14445 0.14875 0.15631 0.15861 0.15945 0.15997 0.16008 0.16019 0.16032 0.16042 0.16088 0.16098 0.16183 0.16212 0.16348 0.16591 0.16901 0.17181 0.17361 0.17452 0.18361 0.18924 0.19341 0.19711 0.21489 0.22068 0.23874 0.24299 0.25241 0.25525 0.26296 0.26607 0.27242 0.27970 0.28339 0.28527 0.28966 0.29106 0.29362 0.29427 0.29743 0.29852 0.30118 0.30907 0.32086 0.33323 0.33733 0.33820 0.33900 0.33916 0.34045 0.34068 0.34098 0.34113 0.34136 0.34167 0.34202 0.34209 0.34224 0.34228 0.34261 0.34276 0.34294 0.34311 0.34370 0.34400 0.34507 0.34588 0.34815 0.34991 0.35407 0.35703 0.36500 0.37388 0.39043 0.41055 0.44536 0.45070 0.46142 0.49203 0.49854 0.50882 0.51765 0.66277 0.75949 0.87261 0.92505 RFO step: Lambda=-1.71963294D-07. 1 2 3 0.00211557 0.00000150 0.00000000 0.00000076 0.00000011 0.00000011 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 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 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2.40180 2.64174 1.88266 2.36321 2.83880 2.82332 2.59312 2.59773 2.75872 1.95644 2.78301 1.94425 1.93825 2.91250 2.94497 2.08996 2.92793 2.07973 2.08856 2.92261 2.08349 2.08516 2.09493 2.08562 2.93025 2.97569 2.09277 2.91859 2.92108 2.09945 2.94002 2.90873 2.09731 2.93711 2.09186 2.09307 2.92507 2.92604 2.09799 2.09239 2.08930 2.08700 2.08806 2.08878 2.08798 2.08876 2.08954 2.09082 2.08904 2.09119 2.09234 1.89273 1.94879 2.11862 2.20707 2.12278 2.04179 2.11860 1.93291 1.97613 1.92918 1.80461 1.95580 1.88576 1.95343 1.98061 1.88321 1.80634 1.93473 1.92013 1.95292 1.93681 1.91104 1.81211 1.97392 1.90464 1.95024 1.92612 1.89564 1.80774 1.92037 1.94103 1.94061 1.96292 1.89076 2.11407 2.09392 2.07505 2.16035 2.13846 1.98428 1.94145 1.94085 1.88724 1.92179 1.90523 1.86505 1.90929 1.95313 1.87731 1.93710 1.89822 1.88695 1.97131 1.98827 1.86131 1.94334 1.88103 1.80555 2.04399 1.87183 1.87013 1.90681 1.89236 1.87171 1.97652 1.89806 1.89981 1.92911 1.88464 1.87269 1.94898 1.93549 1.90898 1.88305 1.88915 1.89685 1.92268 1.92209 1.95544 1.88239 1.89095 1.88835 2.13016 1.98571 2.16678 1.95754 1.92428 1.93761 1.87075 1.88547 1.88537 1.93649 1.94407 1.93340 1.88234 1.88186 1.88330 -0.02473 3.08298 -0.23469 1.87202 -2.33878 2.77417 -1.40230 0.67007 -0.17463 1.90115 -2.28695 3.10789 -1.09951 0.99558 0.09705 -3.06287 3.08512 -0.07481 -0.03517 3.09180 3.10050 -0.05571 2.47406 -1.56933 0.41102 -0.66135 1.57845 -2.72439 0.65525 -1.49362 2.74710 -1.52291 2.61140 0.56894 0.54609 2.64254 -1.52438 -1.56223 0.53422 2.65048 2.58439 -1.60234 0.51392 -1.93378 1.22223 0.08435 -3.04283 2.27552 -0.85166 -0.66281 -2.78006 1.39113 -2.74681 1.41912 -0.69287 1.39609 -0.72116 -2.83315 0.51200 -1.54978 2.60948 2.64502 0.58324 -1.54068 -1.52698 2.69443 0.57051 -0.47687 1.68289 -2.55802 2.68284 -1.44059 0.60169 -1.19952 0.95464 3.02467 2.92356 -1.20547 0.86456 0.85643 3.01058 -1.20257 -1.09835 3.08406 0.99230 3.02123 0.92046 -1.17129 0.94752 -1.15326 3.03817 -1.11950 3.08949 0.98684 1.01889 -1.05531 3.12523 3.09938 1.02519 -1.07746 0.90567 3.05504 -1.22324 -1.35726 0.79210 2.79701 2.95716 -1.17666 0.82825 0.05600 -3.12030 2.30998 -0.86632 -1.95739 1.14950 1.04962 -3.08172 -1.04674 -1.08173 1.07011 3.10509 -3.11622 -0.96437 1.07060 -1.12207 3.07784 0.98913 3.02647 0.94319 -1.14552 0.98292 -1.10036 3.09412 3.09674 0.99950 -1.09688 -1.00646 -3.10370 1.08310 1.04446 -1.05279 3.13402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000018 0.007910 0.002116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.514399e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 12 13 21 52 21 8 11 12 13 16 34 14 44 45 9 13 24 10 25 26 11 27 28 29 30 14 15 31 19 20 32 17 21 33 18 35 36 22 23 37 38 39 40 41 42 43 46 47 48 49 50 51 1.2886 1.271 1.398 0.9963 1.2506 1.5022 1.494 1.3723 1.3747 1.4599 1.0353 1.4727 1.0288 1.0257 1.5412 1.5584 1.1059 1.5494 1.1006 1.1052 1.5466 1.1025 1.1034 1.1086 1.1037 1.5506 1.5746 1.1075 1.5445 1.5458 1.111 1.5558 1.5392 1.1099 1.5542 1.107 1.1076 1.5479 1.5484 1.1102 1.1072 1.1056 1.1044 1.105 1.1053 1.1049 1.1053 1.1058 1.1064 1.1055 1.1066 1.1072 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 8 8 11 13 13 16 14 14 44 5 5 5 9 9 13 8 8 8 10 10 25 9 9 9 11 11 27 5 5 5 10 10 29 1 1 5 2 2 6 7 7 7 12 12 15 14 14 14 19 19 20 6 6 6 17 17 21 16 16 16 18 18 35 17 17 17 22 22 23 15 15 15 38 38 39 15 15 15 41 41 42 3 3 4 18 18 18 46 46 47 18 18 18 49 49 50 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 52 11 12 12 16 34 34 44 45 45 9 13 24 13 24 24 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 5 14 14 6 8 8 12 15 31 15 31 31 19 20 32 20 32 32 17 21 33 21 33 33 18 35 36 35 36 36 22 23 37 23 37 37 38 39 40 39 40 40 41 42 43 42 43 43 4 16 16 46 47 48 47 48 48 49 50 51 50 51 51 108.4427 111.6581 121.3765 126.4688 121.6255 116.9916 121.3815 110.7518 113.2124 110.521 103.3957 112.0492 108.0491 111.9254 113.4776 107.9074 103.4947 110.8572 110.0116 111.8917 110.9745 109.4933 103.8278 113.0998 109.1241 111.7365 110.3576 108.6164 103.576 110.0295 111.2147 111.1842 112.4691 108.3324 121.1233 119.9799 118.8889 123.7793 122.5238 113.6915 111.2409 111.2024 108.1244 110.1142 109.1532 106.8665 109.4005 111.9133 107.5609 110.9854 108.7552 108.1085 112.9425 113.9198 106.6466 111.3431 107.7827 103.4503 117.1092 107.2425 107.1557 109.251 108.4265 107.2432 113.2438 108.7407 108.8518 110.5387 107.9832 107.2996 111.6675 110.8952 109.3829 107.8896 108.2388 108.6789 110.1626 110.1294 112.0397 107.8492 108.3486 108.1892 122.0457 113.772 124.151 112.1511 110.2559 111.0261 107.1849 108.0319 108.0186 110.9576 111.3834 110.7771 107.8481 107.8228 107.9039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52 52 11 11 11 12 12 12 8 8 8 12 12 12 8 8 11 11 16 16 34 34 13 13 13 34 34 34 44 44 44 45 45 45 5 5 5 13 13 13 24 24 24 5 5 9 9 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 1 1 1 5 5 5 7 7 7 12 12 12 31 31 31 14 14 14 20 20 20 32 32 32 14 14 14 19 19 19 32 32 32 6 6 6 21 21 21 33 33 33 6 6 17 17 33 33 16 16 16 35 35 35 36 36 36 17 17 17 23 23 23 37 37 37 17 17 17 22 22 22 37 37 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 4 16 9 13 24 9 13 24 10 29 30 10 29 30 1 14 1 14 2 8 2 8 17 21 33 17 21 33 12 15 31 12 15 31 10 25 26 10 25 26 10 25 26 2 6 2 6 2 6 11 27 28 11 27 28 11 27 28 5 29 30 5 29 30 5 29 30 7 15 31 7 15 31 19 20 32 19 20 32 19 20 32 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 18 35 36 18 35 36 18 35 36 3 4 3 4 3 4 22 23 37 22 23 37 22 23 37 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 -1.4144 176.6276 -13.4574 107.2456 -134.0104 158.9552 -80.3418 38.4022 -9.9943 108.9344 -131.0244 178.064 -63.0073 57.0338 5.5468 -175.4769 176.7693 -4.2545 -2.0012 177.1699 177.5814 -3.2475 141.7691 -89.9075 23.5587 -37.7952 90.5281 -156.0057 37.6468 -85.4825 157.4891 -87.1302 149.7404 32.7121 31.2938 151.4105 -87.3373 -89.4933 30.6234 151.8756 148.0814 -91.8019 29.4503 -110.7185 70.0986 4.9061 -174.2768 130.4539 -48.729 -37.9751 -159.282 79.7051 -157.3838 81.3093 -39.7035 79.9876 -41.3193 -162.3322 29.3281 -88.8019 149.5081 151.5434 33.4135 -88.2765 -87.4928 154.3773 32.6873 -27.3212 96.4294 -146.551 153.6906 -82.5588 34.4607 -68.7843 54.6459 173.2467 167.4427 -69.1271 49.4737 49.0086 172.4388 -68.9603 -62.9342 176.7025 56.8533 173.089 52.7257 -67.1236 54.2853 -66.078 174.0727 -64.1767 176.9842 56.5162 58.3552 -60.4839 179.0481 177.5478 58.7087 -61.7593 51.9046 175.0465 -70.0785 -77.7461 45.3958 160.2708 169.4496 -67.4085 47.4666 3.2389 -178.7666 132.3738 -49.6317 -112.1209 65.8736 60.0971 -176.6093 -60.0158 -62.0103 61.2833 177.8768 -178.5814 -55.2878 61.3057 -64.2838 176.3583 56.6827 173.4184 54.0606 -65.615 56.3229 -63.0349 177.2895 177.4221 57.2602 -62.8505 -57.6785 -177.8403 62.0489 59.838 -60.3238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1888999999998 AuxInfo=1/0/N:22,23,19,20,10,9,11,17,18,15,16,8,14,13,12,21,7,6,5,2,1,3,4/E:(1,2)(3,4)/CRV:14.3,15.3,16.3,20.1,21.1,23.1/rA:52O1O1OO1NNNCCCCC3C3CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s5s10;s1s5;s2s6s8;s7s12;s14;s6;s16;s17;s15;s15;s3s4s16;s18;s18;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3964098 0.1431025 0.1193959 -14.01930 -13.96166 -10.04674 -9.99579 -9.97836 -9.95740 -9.94411 -9.93251 -9.91967 -9.91262 -9.90385 -9.89480 -9.89141 -9.89018 -9.87694 -9.87207 -9.86857 -9.85102 -1.05141 -0.97171 -0.96004 -0.95160 -0.87351 -0.86223 -0.81399 -0.74385 -0.73364 -0.71104 -0.70793 -0.68290 -0.63031 -0.62541 -0.60940 -0.60201 -0.59139 -0.56890 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 -1.2565 -5.1799 3.2311 6.2329 -127.0576 -135.4511 -140.8267 3.6836 8.4241 -8.2151 7.3875 -1.0060 -6.3815 3.6836 8.4241 -8.2151 -85.6997 -70.2561 17.1841 35.3032 -48.4928 77.3203 -10.4357 -11.4823 -2.9967 -3.7819 -8449.9677 -2837.9316 -880.8362 -260.4688 168.1753 -12.3701 -3.5560 -87.8584 8.8549 -1798.6066 -1546.7132 -628.0716 -68.2698 9.5561 -17.6919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1888999999998 AuxInfo=1/0/N:22,23,19,20,10,9,11,17,18,15,16,8,14,13,12,21,7,6,5,2,1,3,4/E:(1,2)(3,4)/CRV:14.3,15.3,16.3,20.1,21.1,23.1/rA:52O1O1OO1NNNCCCCC3C3CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s5s10;s1s5;s2s6s8;s7s12;s14;s6;s16;s17;s15;s15;s3s4s16;s18;s18;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3112511 0.1909218 0.1361205 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= 274 274 274 275 275 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 17081 LenP2D= 52513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.08D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 282 282 282 282 282 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1090.18536391735 -1090.00959019345 0.175773723905 -1090.61550687839 -0.605916684946 -1090.48135930028 0.134147578116 -1090.78620680274 -0.304847502463 -1090.85883119965 -0.072624396908 -1090.85996230692 -0.001131107269 -1090.86064207565 -0.000679768737 -1090.86067086544 -0.000028789791 -1090.86088141164 -0.000210546197 -1090.86088112213 0.000000289512 -1090.86088199410 -0.000000871967 -1090.86088224420 -0.000000250101 -1090.86088234253 -0.000000098331 -1090.86088234604 -0.000000003515 -1090.86088234631 -0.000000000264 -1090.86088234643 -0.000000000122 -1090.86088234645 -0.000000000024 -1090.86088235 18 1.087102369797e+03 -6.829010602625e+03 2.510234335498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.94357159e-01 -2.03791393e+00 1.27119587e+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 8 8 8 8 7 7 7 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 0.042155316 0.028659961 0.018352306 -0.007321245 0.007418533 -0.053130294 -0.014472024 -0.015492239 0.028445314 0.031459430 0.007851670 -0.020695104 -0.006417407 0.003660978 0.011035720 -0.008877033 -0.007028532 0.003289094 -0.014263014 0.014888874 0.008549596 -0.005085952 0.009567311 0.008667522 0.000750604 -0.011855785 0.005186047 0.001428278 -0.005708768 -0.009593895 -0.011627199 -0.001780128 0.000711642 -0.014420128 -0.035327398 -0.018576777 0.034854497 0.003097527 0.038405562 -0.013512215 -0.001716764 0.002716742 0.004103399 0.009533323 -0.009065138 0.002091300 -0.002188035 -0.001555461 -0.006130725 0.021381487 -0.006546802 0.009307350 -0.010727017 0.005679251 -0.001207613 -0.004576801 0.005614463 0.003001130 0.004599975 -0.005490971 -0.020441910 0.009400090 -0.009037252 -0.001204576 0.002832263 0.008910601 -0.003200861 -0.000567513 -0.009338722 0.002988353 0.003175944 0.005679868 0.005825575 -0.000508292 0.000051363 0.000561290 -0.001521120 0.006373466 -0.003096415 -0.005204511 0.001105419 0.001100409 0.000730183 -0.004602973 -0.009828326 -0.005793335 0.003458854 -0.004526393 0.000576619 -0.005361449 -0.002301993 -0.019048247 -0.007374643 0.003501405 -0.008051553 -0.002152705 -0.001311314 0.000735128 -0.007808462 -0.000209108 -0.000567443 0.004358029 0.006410464 -0.000265890 -0.002913219 -0.005046223 -0.001853305 -0.004350463 -0.007144423 -0.003286429 0.002127228 -0.006432916 -0.006421909 0.001856948 -0.000214311 0.001514328 -0.005428782 -0.002743002 0.006271175 0.003176360 -0.000151689 0.002220214 0.006185030 -0.003093845 0.000847632 -0.007180142 0.005592371 -0.000119414 0.002742814 0.008996825 0.002960182 0.009699090 -0.010134624 0.006625959 -0.004467678 0.002144944 -0.008917483 0.002284314 0.001025704 0.004376812 0.005373801 0.005909094 0.000173263 -0.003986814 -0.000428216 0.002014008 0.005668740 -0.005529574 0.003580758 -0.004182979 0.006452991 0.003130324 -0.003489537 0.010713542 -0.003296608 0.000625078 0.053130294 0.011000297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.90738759499 -1090.90743249113 -0.000044896140 -1090.90743250919 -0.000000018063 -1090.90743266141 -0.000000152211 -1090.90743278088 -0.000000119470 -1090.90743279311 -0.000000012231 -1090.90743279346 -0.000000000348 -1090.90743279372 -0.000000000264 -1090.90743279370 0.000000000016 -1090.90743279 9 1.085571000293e+03 -6.881140687117e+03 2.537052671214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811450 -18.764689 -18.746460 -18.733008 -14.049384 -14.016454 -13.976997 -10.035537 -10.004305 -9.996361 -9.955490 -9.954847 -9.952699 -9.945381 -9.911628 -9.910215 -9.907679 -9.901003 -9.900103 -9.879034 -9.878621 -9.878586 -9.876127 -1.017442 -0.958517 -0.943319 -0.935794 -0.874378 -0.845046 -0.811844 -0.738138 -0.734025 -0.714086 -0.702564 -0.678101 -0.631325 -0.612875 -0.611699 -0.605246 -0.592525 -0.563214 -0.544606 -0.535758 -0.511028 -0.505420 -0.495462 -0.481700 -0.473165 -0.461027 -0.444379 -0.429995 -0.421893 -0.417563 -0.409279 -0.406443 -0.400314 -0.391365 -0.388514 -0.383932 -0.373465 -0.372189 -0.367329 -0.364151 -0.358373 -0.347903 -0.341857 -0.337661 -0.333295 -0.331195 -0.330140 -0.328522 -0.323478 -0.321232 -0.318944 -0.315570 -0.301713 -0.297484 -0.289875 -0.284375 -0.283580 -0.279562 -0.278173 -0.270243 -0.244684 -0.231945 -0.221509 -0.207927 -0.199419 -0.186078 -0.049519 -0.041824 -0.028154 0.035026 0.048534 0.060766 0.070820 0.076210 0.079658 0.091831 0.092312 0.097598 0.100358 0.105409 0.111226 0.119983 0.125497 0.127328 0.131266 0.133888 0.135236 0.140457 0.143810 0.146228 0.150065 0.155790 0.159353 0.161561 0.163448 0.168218 0.173190 0.176041 0.178166 0.180014 0.185987 0.186801 0.191546 0.198713 0.201808 0.203767 0.208112 0.216609 0.217254 0.219768 0.222399 0.230778 0.235587 0.243010 0.245244 0.247920 0.260843 0.264185 0.266827 0.274210 0.282895 0.283787 0.286495 0.302134 0.304882 0.306361 0.309090 0.317624 0.321379 0.329721 0.335632 0.340076 0.344665 0.350594 0.355547 0.363886 0.372296 0.379150 0.389447 0.391920 0.396839 0.401146 0.406516 0.420840 0.422330 0.427430 0.434451 0.438280 0.448720 0.450104 0.457438 0.464116 0.468834 0.475464 0.477394 0.484532 0.493679 0.499042 0.500896 0.513041 0.520334 0.523528 0.528391 0.537018 0.548393 0.561811 0.585989 0.591803 0.597741 0.608720 0.627576 0.649778 0.665969 0.693096 0.699887 0.716896 0.725435 0.741990 0.746201 0.760373 0.765710 0.794693 0.807285 0.822654 0.850379 0.856645 0.867717 0.869198 0.879508 0.901956 0.906096 0.911322 0.933762 0.939402 0.957317 0.958907 0.968533 0.981604 0.988339 1.002768 1.003730 1.016329 1.022730 1.033237 1.047726 1.056742 1.067231 1.070347 1.082034 1.088824 1.091945 1.107687 1.115082 1.136032 1.143632 1.148216 1.156813 1.161187 1.171714 1.176246 1.181076 1.190804 1.211457 1.217829 1.265435 1.280485 1.303110 1.309394 1.316659 1.346975 1.357198 1.371647 1.391556 1.404134 1.436584 1.472100 1.517500 1.597495 1.669315 1.706266 1.753296 1.775508 22.398231 22.421412 22.467930 22.510035 22.521258 22.566718 22.590367 22.602688 22.620243 22.645596 22.647136 22.654732 22.662587 22.670556 22.682185 22.691509 31.503515 31.514896 31.549518 41.471669 41.546849 41.571542 41.586576 29.115895 29.116753 29.117483 29.117619 22.045334 22.043867 22.048906 15.956732 15.956256 15.957008 15.957662 15.957303 15.958582 15.958538 15.957205 15.959443 15.956780 15.959687 15.957113 15.956910 15.956142 15.957174 15.956687 2.505841 2.320128 2.484012 2.852052 2.044527 2.083939 1.775163 1.569509 1.463912 1.455767 1.482472 1.572200 1.605053 1.406105 1.349016 1.473704 1.654959 1.650016 1.555863 1.511763 1.472596 1.356833 1.361905 1.188287 1.468647 1.276468 1.215761 1.252604 1.259581 1.707709 1.998328 1.361833 1.250816 1.264827 1.205787 1.284459 1.500669 1.209746 1.292352 1.570761 1.543415 1.699638 1.857609 1.382806 1.318821 1.581685 1.152568 1.314210 1.401848 1.312925 1.403020 1.281854 1.276113 1.319912 1.300628 1.224798 1.310845 1.535642 1.527600 1.880210 2.282067 2.072987 2.322575 2.212392 2.248757 1.779527 2.280534 2.080813 2.180941 1.544195 1.239323 1.155607 1.134138 1.473079 1.242731 1.428001 1.347236 1.225254 1.250554 1.244610 1.267214 1.342116 1.381819 1.378926 1.411103 1.377640 1.396372 1.384243 1.273713 1.409222 1.214312 1.233800 1.145399 1.274331 1.514359 1.425077 1.175016 1.323617 1.402198 1.250592 1.220465 1.341175 1.491980 1.563777 1.318325 1.138651 1.406620 1.594535 1.422413 1.641012 1.528919 1.605180 1.724760 1.611808 1.701927 1.881403 1.604575 1.521899 1.548885 1.533484 1.456179 1.558914 1.741793 1.559270 1.717325 1.750990 1.542293 1.745996 1.864520 1.632372 1.639851 1.551747 1.760353 1.659836 1.661782 1.658830 1.903198 2.027468 2.285668 2.514574 1.872683 1.962717 2.126212 2.072310 2.103525 1.837810 2.150280 2.347746 2.322154 2.500588 2.247495 2.219086 1.872745 2.227937 2.268979 2.397867 2.456490 2.736571 2.137827 2.426924 2.305416 1.967951 2.533840 2.113862 2.230764 1.805582 1.993770 1.989147 2.272742 2.517568 2.086728 2.478978 2.391699 2.229297 2.288628 2.293758 2.270393 2.492351 2.500424 2.498281 2.272290 2.715338 2.597511 2.676983 2.704487 2.812377 2.899482 2.959422 2.821781 2.851829 2.860416 3.007339 2.932205 2.899886 2.894522 2.797083 2.973821 2.940959 3.015331 2.963877 3.030339 2.965251 2.839626 2.933895 2.828377 2.816929 2.658792 2.687169 2.740083 2.733443 2.747493 2.744738 2.812728 2.881679 2.742286 2.796858 2.686414 2.726283 2.829234 2.789266 2.703417 2.807707 2.791551 2.898133 2.715728 2.843504 2.855886 2.962941 2.943498 2.822077 2.961486 2.906141 2.942792 2.832790 3.041322 3.594180 3.691954 4.035787 4.828065 5.131463 5.212380 5.271124 57.410920 57.407123 57.404853 57.408109 57.412492 57.406082 57.404159 57.403018 57.392768 57.397712 57.396173 57.390811 57.378516 57.380765 57.378079 57.383026 80.071947 80.072871 80.072379 105.852043 105.842355 105.842799 105.841499 1.085571000293D+03 PT40201.700S 2017-07-21T06:52:23.000+02:00 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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 1.13244 0.85921 0.96957 0.84715 1.22961 1.14053 1.03536 0.34860 0.29358 0.35958 1.13244 0.85923 0.96993 0.84134 1.25888 1.06523 1.08539 0.40633 0.38092 0.22447 1.13226 0.85947 0.94815 0.86533 1.15334 1.17632 1.15666 0.36192 0.40071 0.36485 1.13248 0.85918 0.97467 0.84240 1.13588 1.11908 1.14256 0.25978 0.39294 0.35028 1.15917 0.83098 0.82066 0.69250 0.95439 0.98131 1.16016 0.09480 0.06463 0.38631 1.15910 0.83112 0.81996 0.72146 0.97958 1.16138 0.99261 0.11678 0.45335 0.15446 1.15940 0.83090 0.84291 0.83012 1.00931 1.12679 0.92514 0.24483 0.42324 0.16591 1.17424 0.81399 0.73270 0.61035 0.80984 0.90369 0.93640 0.03776 0.06839 0.18636 1.17424 0.81415 0.72497 0.63354 0.91718 0.85406 0.91694 0.19749 0.07831 0.17457 1.17422 0.81420 0.72427 0.62889 0.86126 0.90668 0.92359 0.10217 0.18360 0.16676 1.17427 0.81422 0.73682 0.60633 0.90102 0.81188 0.94717 0.11541 0.06286 0.21910 1.17443 0.81394 0.78729 0.23693 0.92390 0.84483 0.75918 0.06388 0.06239 0.16703 1.17447 0.81398 0.79275 0.19228 0.86450 0.76071 0.89145 0.05153 0.13917 0.05096 1.17426 0.81398 0.72903 0.62395 0.89011 0.88054 0.86594 0.14624 0.03069 0.07018 1.17431 0.81410 0.72897 0.52409 0.86740 0.89834 0.86107 0.01473 0.08865 0.07457 1.17425 0.81407 0.73381 0.59012 0.81400 0.91194 0.91892 0.01294 0.06874 0.13418 1.17427 0.81415 0.72588 0.62712 0.94797 0.82674 0.89950 0.23049 0.03649 0.13629 1.17430 0.81420 0.72583 0.52422 0.89874 0.86601 0.86310 0.08802 0.01304 0.06369 1.17423 0.81429 0.72577 0.68840 0.87647 0.92169 0.92372 0.14019 0.22376 0.24500 1.17420 0.81429 0.72429 0.69317 0.92401 0.88359 0.91952 0.21782 0.17068 0.18657 1.17459 0.81382 0.80987 0.21696 0.92779 0.75905 0.77308 0.13149 0.14698 0.11949 1.17422 0.81427 0.72507 0.69313 0.89473 0.92027 0.91088 0.17240 0.21773 0.21288 1.17422 0.81429 0.72644 0.69304 0.92730 0.87074 0.92512 0.22745 0.13199 0.23198 0.51884 0.19836 0.51628 0.23344 0.51796 0.25000 0.51778 0.24811 0.51513 0.22963 0.52149 0.26172 0.52107 0.23045 0.52915 0.25204 0.52236 0.27105 0.50811 0.20530 0.49526 0.17925 0.51364 0.24929 0.51547 0.24653 0.51987 0.23444 0.51692 0.27478 0.51399 0.25752 0.51546 0.26731 0.51077 0.24856 0.51608 0.29079 0.51462 0.23416 0.51133 0.23121 0.51236 0.23543 0.52103 0.26512 0.51518 0.26324 0.51480 0.25963 0.51465 0.26730 0.51492 0.25820 0.51466 0.27995 0.47426 0.13595 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 O O O O N N N 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 -0.215634 -0.224154 -0.419011 -0.209257 -0.144913 -0.389804 -0.558553 -0.273718 -0.485444 -0.485632 -0.389060 0.166202 0.268184 -0.224911 -0.046217 -0.172958 -0.418896 -0.031135 -0.733509 -0.708138 0.126891 -0.735562 -0.722569 0.282799 0.250279 0.232042 0.234110 0.255239 0.216795 0.248472 0.218810 0.206590 0.286585 0.325484 0.237073 0.237996 0.245694 0.208297 0.228484 0.217234 0.240670 0.193131 0.251228 0.257461 0.252203 0.213848 0.221578 0.225574 0.218049 0.226886 0.205389 0.389797 0.00000 -14.01645 -13.97700 -10.03554 -10.00430 -9.99636 -9.95549 -9.95485 -9.95270 -9.94538 -9.91163 -9.91021 -9.90768 -9.90100 -9.90010 -9.87903 -9.87862 -9.87859 -9.87613 -1.01744 -0.95852 -0.94332 -0.93579 -0.87438 -0.84505 -0.81184 -0.73814 -0.73403 -0.71409 -0.70256 -0.67810 -0.63132 -0.61287 -0.61170 -0.60525 -0.59253 -0.56321 -0.54461 -0.53576 -0.51103 -0.50542 -0.49546 -0.48170 -0.47317 -0.46103 -0.44438 -0.42999 -0.42189 -0.41756 -0.40928 -0.40644 -0.40031 -0.39136 -0.38851 -0.38393 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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 1.13247 0.85925 0.96006 0.88408 1.12528 1.20233 1.06242 0.31369 0.41941 0.38524 1.13251 0.85921 0.97111 0.85902 1.16640 1.16116 1.05245 0.39886 0.36584 0.30760 1.13238 0.85934 0.95556 0.89088 1.13990 1.19397 1.10718 0.35516 0.43204 0.34017 1.13253 0.85914 0.97613 0.85509 1.10808 1.08884 1.17992 0.24952 0.38322 0.40140 1.15927 0.83093 0.82615 0.70036 0.96046 0.98619 1.11316 0.13820 0.09421 0.33950 1.15915 0.83107 0.82196 0.74139 1.03133 1.00804 1.08053 0.26170 0.15320 0.29105 1.15932 0.83109 0.83189 0.79657 1.06626 1.04220 0.96421 0.32894 0.33264 0.23534 1.17436 0.81398 0.72956 0.65044 0.79947 0.85874 0.93707 0.01567 0.06222 0.19758 1.17427 0.81421 0.72314 0.66046 0.90700 0.86937 0.89472 0.17883 0.12756 0.13547 1.17428 0.81422 0.72385 0.64448 0.87789 0.87503 0.91304 0.15307 0.14739 0.16702 1.17434 0.81425 0.73543 0.62814 0.86123 0.85261 0.91284 0.10697 0.09302 0.19271 1.17455 0.81394 0.78710 0.28819 0.88971 0.83939 0.74632 0.03957 0.07074 0.14660 1.17455 0.81407 0.79066 0.24169 0.83261 0.83226 0.81426 0.08507 0.07956 0.09859 1.17437 0.81402 0.72560 0.64288 0.87953 0.85732 0.85162 0.11872 0.09844 0.04534 1.17439 0.81410 0.72843 0.54306 0.86839 0.87700 0.84608 0.02356 0.07923 0.06214 1.17430 0.81407 0.72940 0.61718 0.79015 0.91707 0.91159 0.02060 0.05876 0.12459 1.17431 0.81416 0.72264 0.65719 0.93787 0.82610 0.89091 0.21004 0.02917 0.15537 1.17433 0.81417 0.72313 0.55206 0.89818 0.85455 0.85587 0.10106 0.02833 0.04061 1.17426 0.81430 0.72514 0.69567 0.86454 0.91511 0.92380 0.14083 0.22509 0.23455 1.17423 0.81429 0.72178 0.71284 0.90308 0.88555 0.92133 0.19701 0.17503 0.23279 1.17472 0.81381 0.81355 0.24802 0.91857 0.72971 0.76101 0.11239 0.14947 0.11893 1.17425 0.81430 0.72317 0.70734 0.89443 0.92021 0.89268 0.17367 0.22962 0.18342 1.17427 0.81429 0.72419 0.70661 0.91722 0.87123 0.91082 0.22571 0.14905 0.22099 0.51089 0.18976 0.50754 0.21998 0.51458 0.26419 0.51360 0.25610 0.51122 0.22538 0.51432 0.25956 0.51590 0.24144 0.51760 0.25771 0.51851 0.28737 0.50245 0.20845 0.46856 0.15826 0.50866 0.25994 0.51316 0.27860 0.51653 0.26181 0.51212 0.29273 0.51076 0.27607 0.50589 0.24166 0.50852 0.25919 0.51082 0.27961 0.51253 0.25020 0.49374 0.21000 0.50319 0.22750 0.51361 0.25778 0.51074 0.27589 0.50917 0.27210 0.51098 0.27335 0.51152 0.27470 0.50977 0.28096 0.47260 0.14892 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 O O O O N N N 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 -0.344227 -0.274146 -0.406576 -0.233876 -0.148413 -0.379420 -0.588453 -0.239099 -0.485035 -0.490274 -0.371528 0.203889 0.236674 -0.207840 -0.016368 -0.157705 -0.417755 -0.042294 -0.713308 -0.737912 0.159820 -0.713095 -0.714382 0.299351 0.272481 0.221233 0.230301 0.263402 0.226115 0.242663 0.224690 0.194123 0.289100 0.373186 0.231398 0.208235 0.221661 0.195149 0.213166 0.252453 0.232295 0.209578 0.237267 0.296262 0.269304 0.228613 0.213379 0.218728 0.215673 0.213777 0.209264 0.378479 0.00000 -1.62784476e+00 -4.68398438e-01 7.34751030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1376 -1.1905 1.8676 4.6930 -144.2002 -138.9908 -138.3611 11.4786 7.6470 -7.9164 -3.6828 1.5266 2.1563 11.4786 7.6470 -7.9164 -50.7747 5.5431 -18.1898 -8.2956 -50.2440 47.2550 -5.1644 10.8310 11.5152 -11.9274 -6604.3343 -3822.9037 -853.6403 -162.8360 196.5999 -42.8631 -7.4866 -47.5723 27.4569 -1652.5299 -1094.0955 -782.4011 -62.2310 38.0816 -71.2463 0 -1090.9074328 6.298E-9 2.803E-5 -2.7380891,1.1349661,1.603123,8.5340741,5.6853405,-5.8856833 C01 [X(C16H29N3O4)] -1.6278448 -0.4683984 0.734751 @ 0.000017030 0.000031775 0.000011227 -0.000011667 0.000014764 0.000035345 0.000020955 0.000003730 0.000015829 -0.000069609 0.000004422 0.000029312 0.000052881 0.000058413 0.000050778 -0.000038148 -0.000103739 -0.000044168 -0.000007392 0.000025345 -0.000063947 -0.000051441 -0.000029337 -0.000029418 -0.000001397 0.000005018 -0.000031877 0.000003118 0.000022999 0.000035107 -0.000012318 -0.000006710 -0.000004025 -0.000051899 -0.000088962 -0.000035553 0.000089471 0.000092221 -0.000007135 0.000039266 -0.000048458 0.000070868 0.000009219 0.000076737 -0.000041674 0.000010886 -0.000029216 0.000006470 0.000008402 0.000003894 0.000001060 -0.000005270 0.000009835 -0.000012487 -0.000015732 0.000012110 -0.000018719 -0.000037467 -0.000050912 -0.000000338 0.000084588 -0.000039622 -0.000047941 -0.000022013 0.000029884 0.000032571 -0.000019986 0.000005367 -0.000006166 0.000002354 0.000016931 0.000028692 -0.000002038 0.000017105 0.000012790 -0.000010261 -0.000011904 0.000014581 0.000012289 -0.000008719 -0.000003442 -0.000001446 -0.000009644 -0.000004162 0.000009933 -0.000000527 0.000007121 -0.000003516 0.000004294 0.000003546 0.000004943 0.000018698 -0.000022946 0.000009700 -0.000027715 -0.000022854 -0.000000473 0.000022164 0.000020324 -0.000016481 0.000002272 0.000018360 -0.000000500 0.000003908 -0.000004847 0.000001135 0.000000862 -0.000012653 0.000002361 0.000014051 -0.000024212 0.000001412 -0.000005605 -0.000003258 0.000001355 -0.000013766 0.000002345 0.000005260 -0.000008151 0.000000490 0.000017731 0.000002348 0.000000216 -0.000013536 0.000000111 -0.000010128 0.000021473 -0.000005791 0.000025934 0.000007819 -0.000004497 0.000004984 -0.000020178 -0.000005770 0.000030582 0.000002416 0.000008001 0.000012731 -0.000003735 -0.000012386 -0.000013688 -0.000003971 0.000004566 -0.000024434 0.000002966 0.000000490 0.000007260 0.000001888 -0.000002865 0.000005269 0.000001078 -0.000005886 0.000002042 -0.000021456 0.000007868 0.000004238 298.1888999999998 AuxInfo=1/0/N:22,23,19,20,10,9,11,17,18,15,16,8,14,13,12,21,7,6,5,2,1,3,4/E:(1,2)(3,4)/CRV:14.3,15.3,16.3,20.1,21.1,23.1/rA:52O1O1OO1NNNCCCCC3C3CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s5s10;s1s5;s2s6s8;s7s12;s14;s6;s16;s17;s15;s15;s3s4s16;s18;s18;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000146208 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H29N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1888999999998 0 1 AuxInfo=1/0/N:22,23,19,20,10,9,11,17,18,15,16,8,14,13,12,21,7,6,5,2,1,3,4/E:(1,2)(3,4)/CRV:14.3,15.3,16.3,20.1,21.1,23.1/rA:52O1O1OO1NNNCCCCC3C3CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s5s10;s1s5;s2s6s8;s7s12;s14;s6;s16;s17;s15;s15;s3s4s16;s18;s18;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6229.inp" -scrdir="/scratch/" chk=000146208-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 000146208 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 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 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| 0.000327 0.000081 0.067166 0.023942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.773514e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2167.6095865420 288 668 288 89 89 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 52 52 52 1.00e+00 60 F C16H29N3O4 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 0 298.1888999999998 AuxInfo=1/0/N:22,23,19,20,10,9,11,17,18,15,16,8,14,13,12,21,7,6,5,2,1,3,4/E:(1,2)(3,4)/CRV:14.3,15.3,16.3,20.1,21.1,23.1/rA:52O1O1OO1NNNCCCCC3C3CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s5s10;s1s5;s2s6s8;s7s12;s14;s6;s16;s17;s15;s15;s3s4s16;s18;s18;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3112511 0.1909218 0.1361205 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= 19306 NPrTT= 96711 LenC2= 17081 LenP2D= 52513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.08D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 282 282 282 282 282 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1090.26989821656 -1090.03875899607 0.231139220487 -1090.62922413771 -0.590465141640 -1090.60676331182 0.022460825894 -1090.82606266505 -0.219299353237 -1090.90483299806 -0.078770333007 -1090.90634340720 -0.001510409142 -1090.90726505430 -0.000921647102 -1090.90730282060 -0.000037766299 -1090.90738001270 -0.000077192101 -1090.90737347530 0.000006537404 -1090.90738126494 -0.000007789636 -1090.90738132254 -0.000000057608 -1090.90738136294 -0.000000040401 -1090.90738137310 -0.000000010153 -1090.90738137373 -0.000000000635 -1090.90738137375 -0.000000000012 -1090.90738137374 0.000000000008 -1090.90738137 18 1.085571215300e+03 -6.881141049990e+03 2.537052866774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306602. IVT= 271426 IEndB= 271426 NGot= 939524096 MDV= 73286135 LenX= 73286135 LenY= 73202750 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= 41616 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878050277. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 2.56D+02 4.98D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 8.84D+01 2.78D+00. 156 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.18D-01 4.37D-02. 156 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 5.32D-05 4.80D-04. 81 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 4.73D-09 6.42D-06. 5 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.83D-13 4.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.26D-14 Solved reduced A of dimension 710 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.704 2.414 222.361 -2.471 -3.052 167.711 344.066 17.982 359.054 4.964 -29.733 311.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6959.200S 2017-07-21T07:21:45.000+02:00 -18.81144 -18.76468 -18.74647 -18.73301 -14.04937 -14.01645 -13.97700 -10.03553 -10.00430 -9.99635 -9.95549 -9.95484 -9.95270 -9.94538 -9.91162 -9.91022 -9.90767 -9.90100 -9.90011 -9.87904 -9.87862 -9.87859 -9.87612 -1.01744 -0.95852 -0.94332 -0.93579 -0.87438 -0.84505 -0.81185 -0.73814 -0.73402 -0.71409 -0.70256 -0.67810 -0.63132 -0.61287 -0.61170 -0.60525 -0.59252 -0.56321 -0.54460 -0.53576 -0.51103 -0.50542 -0.49546 -0.48170 -0.47317 -0.46103 -0.44438 -0.42999 -0.42189 -0.41756 -0.40928 -0.40644 -0.40031 -0.39136 -0.38851 -0.38393 -0.37346 -0.37219 -0.36733 -0.36415 -0.35837 -0.34790 -0.34186 -0.33766 -0.33329 -0.33120 -0.33014 -0.32852 -0.32348 -0.32123 -0.31894 -0.31557 -0.30171 -0.29749 -0.28988 -0.28438 -0.28358 -0.27956 -0.27817 -0.27024 -0.24468 -0.23194 -0.22151 -0.20792 -0.19942 -0.18608 -0.04952 -0.04182 -0.02814 0.03503 0.04854 0.06077 0.07083 0.07622 0.07967 0.09183 0.09231 0.09760 0.10035 0.10541 0.11124 0.11999 0.12550 0.12733 0.13127 0.13391 0.13524 0.14046 0.14381 0.14623 0.15007 0.15580 0.15936 0.16156 0.16346 0.16822 0.17319 0.17604 0.17818 0.18002 0.18599 0.18681 0.19154 0.19872 0.20181 0.20377 0.20811 0.21661 0.21727 0.21977 0.22240 0.23079 0.23559 0.24301 0.24525 0.24792 0.26084 0.26419 0.26683 0.27424 0.28293 0.28379 0.28650 0.30214 0.30490 0.30637 0.30910 0.31764 0.32142 0.32973 0.33568 0.34007 0.34464 0.35060 0.35554 0.36389 0.37230 0.37917 0.38946 0.39192 0.39686 0.40114 0.40652 0.42086 0.42234 0.42744 0.43446 0.43828 0.44874 0.45010 0.45743 0.46411 0.46886 0.47549 0.47740 0.48453 0.49369 0.49905 0.50089 0.51305 0.52034 0.52360 0.52839 0.53700 0.54841 0.56180 0.58598 0.59182 0.59773 0.60873 0.62757 0.64978 0.66599 0.69314 0.69994 0.71691 0.72546 0.74198 0.74620 0.76039 0.76573 0.79469 0.80728 0.82267 0.85036 0.85664 0.86770 0.86920 0.87950 0.90195 0.90609 0.91133 0.93376 0.93941 0.95731 0.95890 0.96853 0.98160 0.98834 1.00278 1.00373 1.01633 1.02271 1.03323 1.04773 1.05675 1.06723 1.07036 1.08202 1.08883 1.09194 1.10769 1.11509 1.13604 1.14363 1.14823 1.15681 1.16118 1.17170 1.17624 1.18108 1.19080 1.21144 1.21782 1.26543 1.28049 1.30310 1.30938 1.31667 1.34697 1.35719 1.37165 1.39154 1.40415 1.43658 1.47211 1.51752 1.59753 1.66933 1.70629 1.75330 1.77552 22.39824 22.42142 22.46794 22.51004 22.52126 22.56672 22.59037 22.60269 22.62025 22.64560 22.64713 22.65473 22.66259 22.67056 22.68218 22.69151 31.50351 31.51490 31.54952 41.47168 41.54685 41.57154 41.58657 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 O O O O N N N 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 -0.344188 -0.274187 -0.406580 -0.233925 -0.148599 -0.379602 -0.588357 -0.238791 -0.485170 -0.490159 -0.371407 0.203787 0.236866 -0.207873 -0.016286 -0.157833 -0.417415 -0.042725 -0.713458 -0.737947 0.159957 -0.712859 -0.714274 0.299277 0.272464 0.221238 0.230274 0.263349 0.226115 0.242584 0.224646 0.194100 0.289076 0.373239 0.231332 0.208216 0.221763 0.195172 0.213181 0.252493 0.232305 0.209592 0.237297 0.296276 0.269315 0.228573 0.213356 0.218662 0.215666 0.213756 0.209248 0.378462 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 O O O O N N N C C C C C C C C C C C C C C C C -0.344188 -0.274187 -0.028118 -0.233925 -0.148599 -0.006364 -0.022766 0.060486 0.008531 0.003464 0.097293 0.203787 0.236866 0.016773 0.177813 0.131242 0.022133 0.179038 -0.052613 -0.058753 0.159957 -0.052268 -0.075604 0.00000 1.66560661e+00 3.08375368e-01 7.34491259e-01 2.24704079e+02 2.41367891e+00 2.22361247e+02 -2.47093233e+00 -3.05247944e+00 1.67711221e+02 -12.9528 -8.4622 -3.0075 0.0005 0.0006 0.0008 10.5832 30.9518 35.8032 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8726 30.7383 35.7201 46.3108 56.0835 59.1310 65.2276 71.2384 76.2468 91.6673 113.3036 133.7567 145.0488 173.1013 190.1721 196.9920 200.4773 205.0420 228.3779 233.3599 251.3187 255.1214 256.0464 263.3825 287.6171 293.6052 302.5183 326.1316 338.4939 353.0608 372.8515 390.5828 416.3861 425.5998 476.0106 495.2600 529.4374 558.3827 566.6832 600.1105 633.1745 652.9917 668.8798 696.3425 706.9145 725.5089 745.9999 778.4256 793.9582 807.4005 817.7888 846.9222 854.3317 869.1678 892.2803 906.5122 916.8481 922.5581 925.5385 936.3012 937.3259 956.4403 964.4901 974.2906 993.7861 1006.8282 1050.2020 1055.7394 1072.8230 1082.3481 1095.5598 1119.9710 1129.5584 1132.8265 1143.5817 1162.0656 1164.7466 1175.8896 1184.5735 1189.0826 1201.5767 1233.0909 1234.1369 1236.4977 1245.5826 1251.6267 1281.6326 1306.4933 1309.4737 1313.0725 1315.4654 1317.7595 1320.6345 1328.2401 1330.5984 1343.5336 1350.6746 1355.6566 1359.4473 1368.4632 1379.8580 1387.5488 1396.3789 1400.2792 1451.2799 1451.6857 1462.8933 1467.9294 1470.8169 1471.1737 1476.9644 1479.9524 1481.8049 1486.1944 1493.2214 1493.9132 1516.9025 1544.2325 1624.7177 1649.2546 1655.1525 2960.5863 2966.4945 2970.5265 2972.0053 2973.0625 2974.0632 2981.8099 2982.6572 2994.1580 3003.6905 3012.1325 3026.0758 3028.0295 3049.5671 3054.1358 3060.5861 3062.7166 3067.2741 3071.0587 3074.1503 3075.6974 3081.7202 3086.9554 3095.5645 3110.8792 3310.6989 3431.5248 3507.7097 3554.0690 4.4698 3.3383 4.6728 3.7818 4.5792 4.5658 3.4155 5.3406 3.6624 4.5378 3.3111 4.5957 3.4878 4.1102 2.0618 1.2491 1.5491 1.8967 1.8451 1.1297 1.7689 1.9378 1.3958 3.3497 2.3781 3.0388 4.4959 3.4429 3.4210 4.1311 2.3247 2.4318 1.9089 4.6932 3.0649 5.5236 3.8484 3.8495 3.0267 2.5611 1.6244 2.6941 5.3581 3.7912 3.8051 1.5953 3.0100 4.0016 1.8673 1.7210 2.6940 4.4207 2.0575 1.9271 1.8957 2.4659 1.1934 2.0407 1.3700 2.0052 2.0350 1.5869 1.5680 2.5267 2.1043 1.9770 1.6460 2.1578 1.5667 1.6228 1.9886 2.0643 3.4094 2.7930 1.9929 2.0037 1.3848 1.7751 1.9699 2.0602 2.0120 1.8323 1.2939 1.5506 1.2449 1.3324 1.6110 1.4553 1.9493 1.4279 1.3901 1.3620 1.3867 1.4245 1.4899 1.3235 1.3705 1.8246 1.4159 1.2192 1.2054 1.3615 2.1061 1.2100 1.0959 1.0803 1.0475 1.0472 1.0582 1.0913 1.0586 1.0555 1.0580 1.1133 1.0506 1.0547 2.1825 3.8821 5.1810 8.9339 1.0876 1.0770 1.0359 1.0826 1.0406 1.0637 1.0367 1.0364 1.0717 1.0691 1.0846 1.0745 1.0733 1.0650 1.1019 1.0971 1.0999 1.0988 1.0997 1.0987 1.0993 1.0993 1.0997 1.0994 1.1033 1.1022 1.0835 1.0456 1.0638 1.0952 0.0001 0.0019 0.0035 0.0048 0.0085 0.0094 0.0086 0.0160 0.0125 0.0225 0.0250 0.0484 0.0432 0.0726 0.0439 0.0286 0.0367 0.0470 0.0567 0.0362 0.0658 0.0743 0.0539 0.1369 0.1159 0.1543 0.2424 0.2158 0.2309 0.3034 0.1904 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0.7573 2.2176 9.9571 3.0307 5.4352 18.0865 33.9262 0.7650 0.8824 1.8141 7.6932 14.0009 11.6357 19.9462 45.7960 13.1595 2.3477 79.2921 39.3338 7.9641 0.6483 25.2227 239.0210 13.8725 33.1270 71.0723 42.6576 6.1011 16.9313 16.0584 7.6023 2.1808 3.2631 3.1766 7.3198 5.5388 4.1463 21.5665 0.0665 2.2243 1.5824 14.6484 12.8915 48.9662 143.9070 26.2165 6.7236 5.2492 2.4406 7.4581 7.5682 5.3088 19.0202 10.9652 4.2098 14.1749 3.1748 3.8307 16.4269 12.8695 3.6485 1.2120 3.3153 9.6341 8.8766 13.3132 0.5906 7.8299 11.2164 5.6048 3.5345 16.5484 5.6962 1.2345 63.8328 1.5653 23.9553 17.1829 7.3642 48.0337 17.4051 30.1173 8.6545 5.0841 5.5351 9.5755 34.0699 3.7799 7.3588 7.8890 11.3886 11.4348 20.2777 513.8338 26.2247 238.7724 216.5396 35.8929 36.8726 33.2717 8.2127 33.9347 53.7873 26.5772 26.0986 14.4904 25.1783 28.3198 9.5334 31.5538 21.6526 5.7440 22.2296 54.3041 36.9084 9.2613 52.5942 57.6222 30.9536 26.6492 34.5396 26.7167 10.6819 222.5956 2.5921 26.1960 7.7085 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 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