Gaussian 09 GINC-KIMIK2132 CBGUSER 000005615 EM64L-G09RevD.01 14-Apr-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 310.2441999999998 0 1 AuxInfo=1/0/N:24,25,12,23,19,20,22,15,16,17,6,7,18,8,9,10,21,13,5,14,11,4,3,2,1/E:(1,2)(5,6)(8,9)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,18.3,20.3,21.3,22.2/rA:54ONNN2CCCCCCC3CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s3s4;s3;s10;s1s11;s13;s13;s14;s4;s15;s16;s1;s17s18;s19s20;s21;s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22112.inp" -scrdir="/scratch/" chk=000005615.chk nprocshared=8 mem=31GB #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 000005615 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 16 14 14 14 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 1 1 1 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 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 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 25 25 25 14 21 8 9 10 5 11 12 11 18 6 7 26 8 27 28 9 29 30 31 32 33 34 13 35 36 14 37 38 39 15 16 17 19 40 20 41 22 42 22 43 23 44 23 45 24 25 46 47 48 49 50 51 52 53 54 1.3584 1.428 1.4696 1.4696 1.4628 1.446 1.3992 1.4615 1.3606 1.352 1.528 1.5283 1.0984 1.5299 1.0972 1.0971 1.53 1.093 1.0956 1.0979 1.0928 1.097 1.098 1.5055 1.0992 1.0984 1.3943 1.0956 1.0945 1.0954 1.388 1.3879 1.3904 1.3949 1.0864 1.3949 1.0864 1.3904 1.0858 1.3857 1.0849 1.3948 1.0861 1.395 1.0861 1.5211 1.521 1.0985 1.084 1.0861 1.0943 1.0946 1.0956 1.0942 1.0908 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 9 5 5 11 11 3 3 3 6 6 7 5 5 5 8 8 27 5 5 5 9 9 29 2 2 2 6 6 31 2 2 2 7 7 33 2 2 2 13 13 35 3 3 4 3 3 3 37 37 38 10 10 15 1 1 11 13 13 19 13 13 20 14 14 22 4 4 22 15 15 23 16 16 23 1 1 1 24 24 25 17 17 18 19 19 20 21 21 21 49 49 50 21 21 21 52 52 53 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 21 9 10 10 11 12 12 18 6 7 26 7 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 13 35 36 35 36 36 4 14 14 37 38 39 38 39 39 15 16 16 11 17 17 19 40 40 20 41 41 22 42 42 22 43 43 23 44 44 23 45 45 24 25 46 25 46 46 18 47 47 20 48 48 49 50 51 50 51 51 52 53 54 53 54 54 117.1571 111.2138 110.4743 110.4788 121.2541 118.3904 120.3527 117.0457 109.7562 110.0355 109.6588 110.21 108.8579 108.2935 111.195 111.0927 110.0918 108.8578 109.3315 106.128 111.1626 110.9841 112.8201 108.9187 106.2654 106.4374 111.1455 111.3102 111.9806 109.6531 104.2271 108.2539 111.1096 109.8209 110.8815 108.1523 109.5543 107.2047 111.8774 111.3689 109.8749 109.5681 108.3452 105.5718 118.7164 118.5801 122.7035 111.4646 110.4904 110.7472 108.9286 107.2685 107.8106 119.4884 119.5093 121.0023 121.5777 119.855 118.5669 119.4988 121.4019 119.0917 119.4986 121.1213 119.3799 119.7402 121.1926 119.0648 124.0315 115.1615 120.807 120.0032 120.0035 119.9929 119.9977 120.0109 119.9915 109.2126 109.2236 111.1094 111.871 108.2882 107.1348 117.9122 121.0181 121.0696 119.9995 119.9988 120.0017 111.2942 110.9132 110.8111 108.4817 108.6075 106.5748 111.2716 111.4331 110.6132 108.6436 108.4436 106.2574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 14 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 11 12 12 12 5 5 12 12 5 5 5 11 11 11 18 18 11 11 3 3 3 7 7 7 26 26 26 3 3 3 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 2 2 35 35 36 36 3 3 4 4 10 10 16 16 10 10 15 15 1 1 11 11 13 13 40 40 13 13 41 41 14 14 42 42 4 4 43 43 15 15 44 44 16 16 45 45 1 1 1 25 25 25 46 46 46 1 1 1 24 24 24 46 46 46 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 14 14 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 11 11 11 11 12 12 12 12 12 12 11 11 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 11 17 24 25 46 6 31 32 6 31 32 7 33 34 7 33 34 13 35 36 13 35 36 6 7 26 6 7 26 4 14 4 14 37 38 39 37 38 39 3 14 22 43 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 15 16 15 16 15 16 1 17 1 17 19 40 19 40 20 41 20 41 22 42 22 42 23 44 23 44 23 45 23 45 18 47 18 47 17 47 17 47 20 48 20 48 19 48 19 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 119.7667 -60.0047 118.6741 -118.6899 -0.7153 59.04 -63.5042 175.1619 -177.8996 59.5562 -61.7777 -59.1005 -178.7133 62.9913 177.8417 58.2289 -60.0665 59.9997 -63.0025 -179.6156 -176.5134 60.4844 -56.1287 -90.7982 30.6474 149.6638 89.8185 -148.7359 -29.7194 59.9152 -119.9986 -120.7135 59.3726 -153.5719 85.16 -34.2288 27.0391 -94.229 146.3822 -179.9166 -0.0066 0.0009 -179.9878 174.0536 52.6449 -64.6208 52.7128 -68.696 174.0383 -65.9195 172.6717 55.406 -173.9473 64.6636 -54.6895 -52.7729 -174.1621 66.4848 66.2043 -55.1849 -174.538 -56.031 67.4656 -176.8333 66.675 -169.8284 -54.1273 -177.8002 -54.3036 61.3974 56.1495 176.7524 -66.7102 178.7391 -60.658 55.8793 -66.9555 53.6473 170.1847 -89.976 89.9983 34.0414 -145.9842 148.7511 -31.2745 0.148 179.9223 -179.7622 0.0121 179.9856 -1.0322 0.0117 178.9938 -179.9803 -0.1147 -0.0064 179.8593 179.7665 -0.7933 -0.0119 179.4284 -0.0097 179.7754 -179.0155 0.7696 -0.0008 179.9794 -179.8689 0.1113 0.0066 179.8829 -179.4456 0.4308 -0.001 -179.8773 179.9872 0.1109 0.0027 179.9527 -179.7825 0.1676 0.0026 -179.9474 -179.9776 0.0724 179.6617 -59.4635 58.6968 58.624 179.4988 -62.3409 -59.2171 61.6577 179.8181 178.1445 56.7205 -61.2477 -60.8242 177.7518 59.7836 57.7043 -63.7197 178.3121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18097 LenP2D= 55354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.82D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00220 0.00321 0.00460 0.00508 0.00551 0.00602 0.00669 0.00918 0.00968 0.01004 0.01687 0.01796 0.01839 0.02053 0.02145 0.02157 0.02158 0.02159 0.02172 0.02201 0.02202 0.02226 0.02236 0.02257 0.02276 0.02297 0.02323 0.02350 0.02595 0.03111 0.03450 0.03857 0.04083 0.04341 0.04444 0.04606 0.05054 0.05087 0.05154 0.05206 0.05570 0.05677 0.05702 0.05737 0.05770 0.05789 0.05943 0.06228 0.06598 0.07206 0.07466 0.07546 0.07687 0.07814 0.08011 0.08825 0.09088 0.09228 0.09518 0.10123 0.12116 0.13517 0.13993 0.15055 0.15449 0.15652 0.15904 0.15965 0.15995 0.16000 0.16000 0.16001 0.16005 0.16006 0.16034 0.16048 0.16066 0.16088 0.16178 0.16240 0.16404 0.16903 0.17516 0.19425 0.20008 0.20724 0.21811 0.21995 0.22004 0.22954 0.23327 0.23495 0.24331 0.24525 0.25199 0.25787 0.27787 0.28536 0.28775 0.28789 0.29346 0.30307 0.30887 0.31777 0.33024 0.33599 0.33726 0.33835 0.33869 0.33886 0.33925 0.33975 0.34019 0.34077 0.34130 0.34169 0.34189 0.34288 0.34335 0.34347 0.34379 0.34431 0.34492 0.34584 0.34638 0.34771 0.34864 0.35222 0.35234 0.35265 0.35269 0.35310 0.35433 0.35503 0.35526 0.35720 0.37067 0.37943 0.38906 0.40403 0.42333 0.42652 0.42875 0.44750 0.45876 0.46090 0.46697 0.47037 0.47411 0.48755 0.48907 0.53011 0.53742 0.56387 0.69582 RFO step: Lambda=-1.58792258D-08. 1 2 0.00042395 0.00000021 0.00000017 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 R53 R54 R55 R56 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 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 2.66266 2.81980 2.80477 2.80163 2.79532 2.82120 2.64731 2.79283 2.58955 2.57482 2.93343 2.92001 2.10371 2.91305 2.08220 2.09367 2.91545 2.09172 2.08207 2.12584 2.08775 2.09120 2.12552 2.88629 2.11960 2.09644 2.74574 2.07188 2.09079 2.09998 2.67696 2.67943 2.66204 2.67245 2.07458 2.66866 2.07088 2.68030 2.06642 2.65499 2.07136 2.67188 2.07160 2.67478 2.07181 2.90945 2.89615 2.09692 2.06698 2.07132 2.08933 2.08500 2.08709 2.08837 2.08428 2.08688 2.08865 1.94770 1.96547 1.96592 2.12225 1.97555 2.12638 2.10206 2.00467 1.99244 1.81270 1.91503 1.86710 1.85866 1.91945 1.89398 1.92670 1.92495 1.90569 1.89293 1.91390 1.91700 1.91062 1.91371 1.91161 1.89690 1.94039 1.92848 1.89281 1.91132 1.91981 1.86966 1.94062 1.89218 1.94026 1.91272 1.90647 1.87010 1.97744 1.95838 1.86817 1.90320 1.89682 1.85456 2.05361 2.14118 2.08738 1.93318 1.92400 1.92966 1.88452 1.90249 1.88879 2.10421 2.10339 2.07471 2.04549 2.16217 2.07409 2.10706 2.08579 2.09033 2.10385 2.06245 2.11680 2.09714 2.10450 2.08098 2.14763 2.01836 2.11713 2.09561 2.09255 2.09501 2.09929 2.09104 2.09286 1.92445 1.83096 1.88917 1.97128 1.93248 1.91140 2.05489 2.11260 2.11556 2.08580 2.09805 2.09932 1.92380 1.95304 1.91948 1.88907 1.88951 1.88735 1.92388 1.93027 1.92640 1.89769 1.89359 1.89114 3.06085 -0.02257 1.41500 -2.74076 -0.70127 1.01819 -1.10785 3.13099 -3.03393 1.12321 -0.92113 -1.02708 -3.13084 1.10110 3.02528 0.92152 -1.12972 1.22858 -0.93607 -2.96402 -2.83318 1.28536 -0.74259 -1.26910 0.96467 2.98125 1.51617 -2.53325 -0.51667 0.25739 -2.83567 -2.49720 0.69293 -3.11252 1.08603 -1.00168 -0.32821 -2.41285 1.78263 -3.13243 -0.03782 -0.03104 3.12330 -3.03660 1.13957 -0.93269 0.97441 -1.13261 3.07832 -1.03511 3.14105 1.06879 3.02495 0.92080 -1.16065 -0.97950 -3.08365 1.11808 1.03540 -1.06875 3.13298 -0.98962 1.14638 -3.08650 1.09864 -3.04854 -0.99823 -3.10616 -0.97016 1.08015 1.00638 3.09798 -1.14132 3.11253 -1.07906 0.96482 -1.09061 1.00099 3.04487 -2.56915 0.61796 -0.37470 2.81241 1.63989 -1.45618 0.08546 -3.11126 -3.00669 0.07977 -3.08618 0.05699 0.01063 -3.12938 3.09041 -0.06531 -0.00643 3.12104 3.02796 -0.07706 -0.05456 3.12361 -0.00639 3.14127 3.13361 -0.00191 -0.00201 3.13947 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0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00010 0.00006 -0.00003 0.00000 0.00000 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00010 -0.00012 -0.00011 -0.00008 -0.00010 -0.00009 -0.00016 -0.00018 -0.00016 0.00013 0.00011 0.00012 0.00005 0.00003 0.00005 0.00012 0.00010 0.00011 2.66261 2.81991 2.80475 2.80163 2.79531 2.82120 2.64736 2.79285 2.58952 2.57485 2.93345 2.92005 2.10371 2.91304 2.08221 2.09365 2.91545 2.09171 2.08206 2.12584 2.08774 2.09119 2.12551 2.88628 2.11958 2.09643 2.74576 2.07188 2.09078 2.09999 2.67696 2.67943 2.66202 2.67245 2.07457 2.66865 2.07088 2.68031 2.06642 2.65498 2.07136 2.67187 2.07160 2.67478 2.07181 2.90943 2.89614 2.09689 2.06698 2.07132 2.08933 2.08500 2.08708 2.08837 2.08427 2.08688 2.08860 1.94771 1.96545 1.96599 2.12217 1.97554 2.12619 2.10201 2.00476 1.99236 1.81272 1.91497 1.86712 1.85869 1.91942 1.89396 1.92675 1.92497 1.90568 1.89292 1.91388 1.91700 1.91064 1.91375 1.91158 1.89688 1.94040 1.92848 1.89279 1.91133 1.91981 1.86965 1.94062 1.89219 1.94027 1.91276 1.90643 1.87009 1.97741 1.95837 1.86819 1.90316 1.89690 1.85455 2.05374 2.14101 2.08743 1.93314 1.92392 1.92975 1.88451 1.90252 1.88882 2.10421 2.10340 2.07471 2.04550 2.16218 2.07409 2.10706 2.08579 2.09033 2.10385 2.06245 2.11679 2.09711 2.10450 2.08100 2.14764 2.01837 2.11711 2.09561 2.09255 2.09501 2.09929 2.09105 2.09284 1.92436 1.83097 1.88916 1.97132 1.93249 1.91143 2.05492 2.11259 2.11555 2.08580 2.09806 2.09931 1.92382 1.95302 1.91947 1.88906 1.88951 1.88737 1.92388 1.93028 1.92637 1.89769 1.89360 1.89114 3.06047 -0.02309 1.41534 -2.74041 -0.70089 1.01816 -1.10790 3.13094 -3.03387 1.12325 -0.92108 -1.02703 -3.13084 1.10111 3.02528 0.92148 -1.12975 1.22847 -0.93609 -2.96403 -2.83322 1.28540 -0.74253 -1.26897 0.96472 2.98131 1.51544 -2.53406 -0.51747 0.25743 -2.83574 -2.49627 0.69374 -3.11317 1.08548 -1.00226 -0.32968 -2.41422 1.78122 -3.13246 -0.03774 -0.03105 3.12326 -3.03658 1.13959 -0.93267 0.97452 -1.13249 3.07843 -1.03502 3.14115 1.06889 3.02484 0.92066 -1.16078 -0.97961 -3.08380 1.11795 1.03529 -1.06890 3.13285 -0.98968 1.14634 -3.08653 1.09856 -3.04861 -0.99830 -3.10625 -0.97023 1.08008 1.00641 3.09804 -1.14128 3.11257 -1.07899 0.96488 -1.09057 1.00105 3.04492 -2.56896 0.61803 -0.37458 2.81242 1.64001 -1.45618 0.08535 -3.11124 -3.00692 0.07967 -3.08629 0.05688 0.01063 -3.12938 3.09051 -0.06523 -0.00643 3.12101 3.02816 -0.07695 -0.05451 3.12357 -0.00640 3.14126 3.13362 -0.00191 -0.00201 3.13946 -3.12900 0.01247 -0.01039 -3.13513 3.09520 -0.02954 0.05558 -3.10289 -3.09942 0.02529 -0.00217 -3.13835 3.13335 -0.00283 0.00634 -3.14068 -3.13513 0.00104 -3.11385 -1.01074 1.08729 1.12724 -3.05283 -0.95480 -1.02364 1.07947 -3.10568 3.13251 1.03339 -1.05916 -1.05418 3.12988 1.03733 1.10832 -0.99080 -3.08335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.003696 0.000424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.940064e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 25 25 25 14 21 8 9 10 5 11 12 11 18 6 7 26 8 27 28 9 29 30 31 32 33 34 13 35 36 14 37 38 39 15 16 17 19 40 20 41 22 42 22 43 23 44 23 45 24 25 46 47 48 49 50 51 52 53 54 1.409 1.4922 1.4842 1.4826 1.4792 1.4929 1.4009 1.4779 1.3703 1.3625 1.5523 1.5452 1.1132 1.5415 1.1019 1.1079 1.5428 1.1069 1.1018 1.1249 1.1048 1.1066 1.1248 1.5274 1.1216 1.1094 1.453 1.0964 1.1064 1.1113 1.4166 1.4179 1.4087 1.4142 1.0978 1.4122 1.0959 1.4184 1.0935 1.405 1.0961 1.4139 1.0962 1.4154 1.0964 1.5396 1.5326 1.1096 1.0938 1.0961 1.1056 1.1033 1.1044 1.1051 1.103 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 8 9 5 5 11 11 3 3 3 6 6 7 5 5 5 8 8 27 5 5 5 9 9 29 2 2 2 6 6 31 2 2 2 7 7 33 2 2 2 13 13 35 3 3 4 3 3 3 37 37 38 10 10 15 1 1 11 13 13 19 13 13 20 14 14 22 4 4 22 15 15 23 16 16 23 1 1 1 24 24 25 17 17 18 19 19 20 21 21 21 49 49 50 21 21 21 52 52 53 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 21 9 10 10 11 12 12 18 6 7 26 7 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 13 35 36 35 36 36 4 14 14 37 38 39 38 39 39 15 16 16 11 17 17 19 40 40 20 41 41 22 42 42 22 43 43 23 44 44 23 45 45 24 25 46 25 46 46 18 47 47 20 48 48 49 50 51 50 51 51 52 53 54 53 54 54 119.6709 111.5947 112.6133 112.6389 121.5959 113.1906 121.8329 120.4392 114.8593 114.1586 103.8602 109.7231 106.9771 106.4934 109.9763 108.5171 110.3917 110.2918 109.1879 108.4572 109.6581 109.8361 109.4706 109.6473 109.5269 108.6841 111.176 110.4935 108.45 109.5104 109.997 107.1234 111.1896 108.4141 111.1685 109.5908 109.2325 107.1488 113.299 112.2066 107.0382 109.0455 108.68 106.2586 117.6631 122.6808 119.5982 110.7631 110.237 110.5617 107.9753 109.0047 108.2199 120.5624 120.5151 118.8722 117.1981 123.8833 118.8369 120.7255 119.5072 119.7673 120.5419 118.1695 121.2835 120.1571 120.579 119.2312 123.0499 115.6436 121.3024 120.0698 119.8943 120.035 120.2802 119.8079 119.9119 110.2627 104.9063 108.2415 112.9462 110.723 109.5151 117.7366 121.0433 121.2128 119.5075 120.2094 120.2824 110.2254 111.9009 109.9781 108.2357 108.2611 108.137 110.2301 110.5964 110.3744 108.7295 108.4949 108.3545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 14 14 14 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 11 12 12 12 5 5 12 12 5 5 5 11 11 11 18 18 11 11 3 3 3 7 7 7 26 26 26 3 3 3 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 2 2 35 35 36 36 3 3 4 4 10 10 16 16 10 10 15 15 1 1 11 11 13 13 40 40 13 13 41 41 14 14 42 42 4 4 43 43 15 15 44 44 16 16 45 45 1 1 1 25 25 25 46 46 46 1 1 1 24 24 24 46 46 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 14 14 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 11 11 11 11 12 12 12 12 12 12 11 11 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 11 17 24 25 46 6 31 32 6 31 32 7 33 34 7 33 34 13 35 36 13 35 36 6 7 26 6 7 26 4 14 4 14 37 38 39 37 38 39 3 14 22 43 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 15 16 15 16 15 16 1 17 1 17 19 40 19 40 20 41 20 41 22 42 22 42 23 44 23 44 23 45 23 45 18 47 18 47 17 47 17 47 20 48 20 48 19 48 19 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 175.3737 -1.2929 81.0735 -157.0338 -40.18 58.338 -63.4752 179.3923 -173.8315 64.3554 -52.7771 -58.8476 -179.384 63.0884 173.3356 52.7993 -64.7284 70.3922 -53.633 -169.8257 -162.3293 73.6455 -42.5471 -72.714 55.2716 170.8129 86.87 -145.1445 -29.6031 14.7473 -162.4719 -143.0789 39.7018 -178.3345 62.2247 -57.3922 -18.8052 -138.246 102.1372 -179.4749 -2.1667 -1.7785 178.9519 -173.9842 65.2923 -53.4393 55.8297 -64.8938 176.3747 -59.3076 179.9689 61.2373 173.3169 52.758 -66.5003 -56.1214 -176.6802 64.0615 59.3239 -61.235 179.5067 -56.7013 65.6825 -176.8434 62.9475 -174.6688 -57.1946 -177.9698 -55.586 61.8881 57.6614 177.5012 -65.393 178.3348 -61.8255 55.2804 -62.4871 57.3526 174.4585 -147.2013 35.4067 -21.4688 161.1391 93.9588 -83.4332 4.8965 -178.2624 -172.2709 4.5702 -176.8254 3.2653 0.609 -179.3004 177.0674 -3.7422 -0.3682 178.8223 173.4892 -4.4151 -3.1262 178.9695 -0.3662 179.9815 179.5429 -0.1094 -0.1153 179.8786 -179.2802 0.7137 -0.5958 -179.6284 177.3366 -1.6959 3.1865 -177.7827 -177.5841 1.4467 -0.1246 -179.8147 179.5271 -0.1629 0.3636 -179.9466 -179.6304 0.0595 -178.4046 -57.9041 62.3035 64.5906 -174.9088 -54.7013 -58.641 61.8595 -177.9329 179.4724 59.2027 -60.6926 -60.4032 179.3271 59.4318 63.4954 -56.7743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2441999999998 AuxInfo=1/0/N:24,25,12,23,19,20,22,15,16,17,6,7,18,8,9,10,21,13,5,14,11,4,3,2,1/E:(1,2)(5,6)(8,9)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,18.3,20.3,21.3,22.2/rA:54ONNN2CCCCCCC3CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s3s4;s3;s10;s1s11;s13;s13;s14;s4;s15;s16;s1;s17s18;s19s20;s21;s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4944644 0.0940826 0.0891256 -9.95484 -9.95292 -9.91983 -9.91523 -9.90859 -9.90516 -9.90474 -9.90204 -9.90069 -9.89660 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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 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 53 H 1S 2S 54 H 1S 2S 1 -2.3553 -1.7913 1.6083 3.3679 -138.2375 -143.2621 -144.3849 2.1539 -11.2528 5.0089 3.7240 -1.3006 -2.4234 2.1539 -11.2528 5.0089 -36.9504 48.7949 -6.4446 -0.5858 39.9424 11.2907 12.6530 2.3865 13.0632 8.2842 -13195.6027 -1910.5862 -1154.9653 202.8379 -425.3139 -95.7959 53.1363 66.4281 1.5999 -2447.6813 -2379.6026 -527.4461 79.6518 -15.7697 -6.7731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2441999999998 AuxInfo=1/0/N:24,25,12,23,19,20,22,15,16,17,6,7,18,8,9,10,21,13,5,14,11,4,3,2,1/E:(1,2)(5,6)(8,9)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,18.3,20.3,21.3,22.2/rA:54ONNN2CCCCCCC3CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s3s4;s3;s10;s1s11;s13;s13;s14;s4;s15;s16;s1;s17s18;s19s20;s21;s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5748088 0.0799859 0.0745506 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= 287 287 290 290 290 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 17405 LenP2D= 52889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.02D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 286 286 286 287 287 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1055.16092062370 -1055.32965878456 -0.168738160859 -1055.59681176770 -0.267152983141 -1055.60121544932 -0.004403681628 -1055.61133932215 -0.010123872826 -1055.61265507562 -0.001315753472 -1055.61270249986 -0.000047424239 -1055.61270855462 -0.000006054757 -1055.61280678075 -0.000098226135 -1055.61280700431 -0.000000223553 -1055.61280735916 -0.000000354851 -1055.61280763169 -0.000000272534 -1055.61280765163 -0.000000019936 -1055.61280765256 -0.000000000933 -1055.61280765271 -0.000000000153 -1055.61280765274 -0.000000000025 -1055.61280765 16 1.051949622103e+03 -6.873761842653e+03 2.557541438350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296713. IVT= 307562 IEndB= 307562 NGot= 4160749568 MDV= 3028204516 LenX= 3028204516 LenY= 3028109211 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.26630944e-01 -7.04745849e-01 6.32743614e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 7 7 7 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 1 1 1 -0.000238002 -0.017059483 -0.028212428 -0.000568993 0.005120546 -0.000524942 -0.015462516 -0.003197334 -0.011844987 0.003329382 0.002422471 0.000245964 0.007792018 0.020329824 0.004365943 0.010712416 -0.003474890 0.001534835 0.009777292 -0.003059058 0.009806178 -0.010830072 0.015128406 -0.009552514 -0.005828460 0.006839535 0.000339454 0.007623813 0.004731783 0.008935599 0.019115796 -0.011845010 -0.019076230 -0.002886724 -0.002696818 0.006361686 -0.019141268 -0.015742596 0.012266235 -0.010239046 0.023090647 0.006072163 0.010282281 -0.005854117 -0.010756913 0.003631728 0.011567231 0.007000866 -0.014772129 0.007345760 0.007071339 0.019643212 0.008750978 -0.001524947 0.005995110 -0.004291595 -0.010803233 0.003958953 0.010892694 0.005679944 -0.013663981 -0.018634091 0.024718981 -0.008158908 0.009493834 0.006456743 0.010419763 0.006820096 -0.005163371 -0.006215684 0.001731116 -0.002555097 0.001298966 -0.007031092 -0.005436330 -0.002349831 -0.008102580 -0.002546510 -0.005019272 0.002866625 0.004747424 -0.000046112 -0.002845336 -0.007168757 -0.007302943 -0.005777313 0.002179503 -0.000726391 0.006599723 -0.004737185 0.003144746 -0.015803195 -0.003211655 0.010387916 -0.000135122 0.004109957 0.003709891 0.000877946 0.006198079 0.001307916 -0.016226661 -0.002502657 0.001303740 -0.014529914 -0.004458475 -0.004324938 0.001940863 0.005771106 -0.003241340 0.003684940 -0.001181884 -0.008719708 -0.007219693 -0.002409365 0.007355145 -0.000700952 -0.003988675 -0.003847275 -0.005600884 -0.000777059 -0.004876130 0.000168154 0.004810501 -0.006535228 -0.003339094 0.001943678 0.004617132 0.006867476 0.001574891 0.003324396 -0.002041033 -0.005696920 0.002613529 0.005614639 0.003067089 0.003884595 0.008479089 0.003605569 -0.002110102 0.006183707 0.002721961 0.005520861 0.003394399 -0.002466004 -0.002123318 -0.003482294 0.005393805 -0.002679622 0.006453871 0.001276288 -0.000921969 -0.004410642 -0.004645457 -0.002364318 -0.002919997 0.005906641 0.008383289 0.001966049 0.001548184 -0.003939605 -0.003341606 -0.004469009 0.028212428 0.008252451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1055.65595908682 -1055.65597470182 -0.000015614995 -1055.65597455026 0.000000151560 -1055.65597477790 -0.000000227642 -1055.65597479775 -0.000000019852 -1055.65597480118 -0.000000003433 -1055.65597480148 -0.000000000298 -1055.65597480152 -0.000000000042 -1055.65597480 8 1.050197137110e+03 -6.720621282663e+03 2.482138249830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296713. IVT= 307562 IEndB= 307562 NGot= 4160749568 MDV= 3028204516 LenX= 3028204516 LenY= 3028109211 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= 47586 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787542 -14.006056 -13.977877 -13.976189 -9.967662 -9.962939 -9.961077 -9.921890 -9.916351 -9.914928 -9.908605 -9.908499 -9.907969 -9.903752 -9.902192 -9.897216 -9.896898 -9.895817 -9.895467 -9.894882 -9.894488 -9.894438 -9.887882 -9.873426 -9.871500 -0.961561 -0.872044 -0.834140 -0.818968 -0.763999 -0.732802 -0.711109 -0.706388 -0.677542 -0.667911 -0.666616 -0.661365 -0.632499 -0.617692 -0.601710 -0.578163 -0.560311 -0.551089 -0.534617 -0.528089 -0.520190 -0.509388 -0.491342 -0.474818 -0.451569 -0.448619 -0.442852 -0.421922 -0.414173 -0.407999 -0.405527 -0.401295 -0.398030 -0.386893 -0.385616 -0.381988 -0.371987 -0.365356 -0.363121 -0.361166 -0.358713 -0.354192 -0.351860 -0.347840 -0.341624 -0.337952 -0.333673 -0.332022 -0.321790 -0.320660 -0.317207 -0.304792 -0.295021 -0.291014 -0.286631 -0.281583 -0.279609 -0.272922 -0.270467 -0.263794 -0.246520 -0.214732 -0.208805 -0.207442 -0.189235 -0.155732 -0.154187 -0.037653 -0.027457 -0.026685 -0.020485 0.050164 0.080194 0.084493 0.088133 0.091662 0.096328 0.100842 0.106887 0.107606 0.110570 0.113314 0.118930 0.120027 0.122064 0.133096 0.135801 0.138902 0.140552 0.142082 0.147942 0.150658 0.154700 0.155623 0.158292 0.163624 0.166628 0.169294 0.173833 0.174711 0.177653 0.180949 0.182910 0.184746 0.187332 0.195012 0.199926 0.202155 0.207248 0.214816 0.217132 0.217964 0.221509 0.226198 0.231286 0.234241 0.237346 0.248964 0.254298 0.255294 0.257231 0.260794 0.267864 0.275690 0.280684 0.283064 0.290794 0.292058 0.297741 0.303673 0.307471 0.311324 0.313344 0.319018 0.328568 0.333129 0.340087 0.342112 0.342875 0.345242 0.348337 0.357348 0.362515 0.364020 0.369265 0.375725 0.380199 0.381192 0.382207 0.390248 0.393266 0.396589 0.399986 0.404364 0.413723 0.414047 0.415522 0.420691 0.425752 0.427808 0.434390 0.435460 0.445601 0.449955 0.454452 0.466926 0.469425 0.477535 0.493099 0.495223 0.507318 0.515862 0.521637 0.527664 0.536963 0.544489 0.553559 0.560363 0.566276 0.576374 0.612820 0.615457 0.618247 0.619052 0.628558 0.642323 0.646600 0.664786 0.677072 0.684882 0.710510 0.727358 0.754440 0.768215 0.786267 0.802738 0.814146 0.828468 0.833483 0.860895 0.868068 0.878725 0.893675 0.904911 0.915258 0.919395 0.920503 0.933580 0.937368 0.952403 0.957748 0.969216 0.975116 0.975817 0.990483 1.002071 1.006244 1.012462 1.022500 1.031401 1.034238 1.040651 1.057758 1.061103 1.077960 1.085047 1.090347 1.098635 1.108969 1.123217 1.141796 1.145047 1.149009 1.159423 1.175028 1.179247 1.192282 1.194949 1.231400 1.236687 1.245036 1.254417 1.264641 1.270638 1.274547 1.292937 1.315511 1.323249 1.349418 1.395624 1.410233 1.452807 1.503911 1.523447 1.536968 1.593824 1.659817 1.831042 22.329043 22.348830 22.483931 22.513843 22.523253 22.548290 22.568051 22.580925 22.606303 22.607718 22.617601 22.620485 22.631899 22.646025 22.676963 22.686699 22.694690 22.704241 22.719304 22.745741 22.789002 31.548047 31.572490 31.606975 41.582678 29.115963 22.047050 22.048786 22.045291 15.960893 15.956313 15.955842 15.959619 15.955813 15.957183 15.957096 15.958204 15.954663 15.958007 15.955265 15.956169 15.956008 15.955014 15.956165 15.956023 15.956039 15.955034 15.954436 15.956029 15.956185 2.490428 1.839055 1.694514 1.841724 1.490749 1.575483 1.531932 1.630462 1.635336 1.589290 1.530459 1.605801 1.367927 1.544977 1.616940 1.563307 1.623024 1.396019 1.445956 1.561666 1.548913 1.442967 1.265257 1.399523 1.204411 1.042622 1.392997 1.223550 1.166902 1.298974 1.167682 1.232359 1.303511 1.090331 1.243370 1.223401 1.288929 1.197724 1.225212 1.283322 1.198993 1.273570 1.108729 1.208266 1.184046 1.238346 1.233487 1.391930 1.238170 1.245510 1.230940 1.103115 1.354633 1.214839 1.367303 1.453091 1.538571 1.866910 1.377017 1.418399 1.281305 1.128802 1.583758 1.368912 1.914670 1.691774 1.723387 1.698825 1.355037 1.405300 1.640870 2.169997 1.131092 1.413153 1.396551 1.389335 1.278656 1.339086 1.231103 1.272328 1.388658 1.323050 1.166501 1.430333 1.383214 1.181207 1.296192 1.266455 1.106237 1.217276 1.192768 1.091627 1.032796 1.248482 1.361441 1.288988 1.209870 1.382053 1.331841 1.304519 1.442468 1.425495 1.245394 1.269037 1.372355 1.503091 1.308038 1.342536 1.470447 1.336621 1.217202 1.250329 1.289683 1.401997 1.333050 1.387976 1.396102 1.305815 1.467742 1.412590 1.540093 1.513109 1.352561 1.514361 1.294395 1.372743 1.559412 1.487694 1.466410 1.442825 1.681260 1.513774 1.543130 1.476514 1.828833 1.489646 1.433930 1.735149 1.631367 1.792652 1.724203 1.626668 1.801419 1.929799 2.126507 1.735236 1.674612 1.973907 1.617037 2.115330 1.923036 2.008621 2.110367 1.547257 1.733564 1.915603 1.813155 1.973740 2.051487 2.091088 2.132969 2.187469 1.960624 2.461364 2.192037 2.028880 2.021253 1.746387 2.137959 2.122789 2.082112 2.334114 2.157341 2.122867 1.984134 1.915658 2.007123 1.890168 2.778664 2.185929 2.753028 2.380085 2.241504 2.258042 2.131025 2.684289 2.187645 2.637833 1.956221 2.137852 2.247363 2.781879 2.246234 2.395332 1.990241 2.388073 2.588887 2.305525 2.709401 2.860006 2.730152 2.726382 2.792073 2.762310 2.924546 2.911537 2.905057 2.899609 2.852247 2.915262 2.761333 2.863353 2.943724 2.974213 2.830086 2.914892 2.869307 2.869523 2.781595 2.881369 2.742381 2.866575 2.681053 2.895958 2.730375 2.749985 2.740037 2.654262 2.623974 2.633950 2.656144 2.700405 2.628122 2.718342 2.651064 2.608270 2.668597 2.742856 2.871096 2.782409 2.929251 2.746367 2.753382 2.721774 2.713476 2.711700 2.815189 2.933922 2.782908 2.960001 3.161775 3.391939 2.912069 3.054694 3.894380 3.960328 3.969249 5.431733 57.407883 57.407622 57.412303 57.408528 57.407934 57.411110 57.405896 57.394485 57.405801 57.403765 57.384513 57.396059 57.394334 57.401298 57.388860 57.389660 57.396962 57.382453 57.390913 57.385665 57.381197 80.070615 80.072571 80.070709 105.841141 1.050197137110D+03 PT17762.400S 2017-04-14T02:45:23.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|53 H 1S|2S|54 H 1S|2S 1.13215 0.85954 0.92944 0.90220 1.24910 1.11924 1.12550 0.37954 0.26426 0.31262 1.15940 0.83081 0.83536 0.75099 0.90091 1.19780 0.92190 0.03866 0.35802 0.02748 1.15896 0.83128 0.79469 0.71193 1.05331 1.06410 1.02073 0.18754 0.16687 0.17774 1.15975 0.83024 0.88864 0.75130 1.13084 0.90954 0.89440 0.28238 -0.10414 0.22778 1.17432 0.81408 0.73393 0.54175 0.82444 0.90187 0.88493 0.01466 0.10580 0.06263 1.17424 0.81407 0.72287 0.63596 0.85568 0.93000 0.90170 0.04794 0.20223 0.16586 1.17421 0.81403 0.72134 0.65374 0.88499 0.93683 0.87341 0.09622 0.18508 0.10965 1.17426 0.81415 0.72923 0.62047 0.93533 0.92838 0.79945 0.14041 0.20247 0.04923 1.17428 0.81413 0.73039 0.62517 0.83683 0.89886 0.91814 0.04124 0.18830 0.17391 1.17424 0.81407 0.73000 0.68206 0.83297 0.91735 0.92587 0.04223 0.20999 0.20145 1.17430 0.81390 0.76517 0.33904 0.89403 0.85909 0.83284 0.20265 -0.03946 0.19464 1.17424 0.81432 0.73538 0.69634 0.93099 0.93871 0.82910 0.18123 0.22211 0.12480 1.17434 0.81387 0.75853 0.35924 0.86222 0.87522 0.87600 -0.02131 -0.11026 -0.07088 1.17430 0.81388 0.77163 0.25853 0.90489 0.82863 0.86167 -0.04132 -0.01402 0.14726 1.17434 0.81397 0.75350 0.52150 0.87010 0.89040 0.87937 0.11356 0.24119 0.14475 1.17435 0.81400 0.75431 0.52918 0.86957 0.87537 0.89096 0.14726 0.12097 0.23899 1.17433 0.81401 0.75442 0.51212 0.92474 0.90629 0.81451 0.17000 0.03033 0.22786 1.17436 0.81414 0.76694 0.48991 0.91910 0.90251 0.79228 0.17774 0.15148 0.20922 1.17437 0.81410 0.75460 0.50842 0.86630 0.87466 0.88594 0.11806 0.06227 0.19722 1.17438 0.81410 0.75556 0.50843 0.86509 0.88587 0.87463 0.09464 0.18839 0.07898 1.17440 0.81408 0.74859 0.50933 0.89796 0.88563 0.78375 0.03047 0.03951 0.09057 1.17433 0.81410 0.75296 0.50210 0.90809 0.92032 0.81895 -0.02848 0.09351 0.21520 1.17438 0.81413 0.75518 0.51700 0.87641 0.87645 0.87340 0.18352 0.09831 0.07676 1.17422 0.81426 0.72925 0.67240 0.86859 0.92957 0.93204 0.11707 0.22913 0.22076 1.17421 0.81423 0.72761 0.68767 0.92675 0.87699 0.92941 0.21499 0.13210 0.21602 0.52301 0.26389 0.51089 0.21395 0.51918 0.30154 0.52197 0.28838 0.51507 0.23113 0.52122 0.31263 0.52097 0.22742 0.52118 0.26356 0.52131 0.30732 0.52017 0.28967 0.52022 0.26409 0.51599 0.25693 0.51798 0.24547 0.51819 0.26247 0.52168 0.22787 0.52038 0.23605 0.51901 0.23623 0.52240 0.23226 0.52148 0.24944 0.52122 0.25047 0.52224 0.27429 0.51854 0.25018 0.52091 0.24846 0.51318 0.27587 0.51551 0.26280 0.51165 0.26007 0.51286 0.27823 0.51726 0.24418 0.51217 0.26721 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N N 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 H H H -0.273588 -0.021317 -0.167147 0.029274 -0.058409 -0.450564 -0.449495 -0.393385 -0.401264 -0.530243 -0.036205 -0.647235 0.483050 0.294546 -0.402696 -0.414954 -0.328610 -0.397669 -0.255942 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0.56036 0.56628 0.57637 0.61282 0.61546 0.61825 0.61905 0.62856 0.64232 0.64660 0.66479 0.67707 0.68488 0.71051 0.72736 0.75444 0.76821 0.78627 0.80274 0.81415 0.82847 0.83348 0.86089 0.86807 0.87873 0.89368 0.90491 0.91526 0.91939 0.92050 0.93358 0.93737 0.95240 0.95775 0.96922 0.97512 0.97582 0.99048 1.00207 1.00624 1.01246 1.02250 1.03140 1.03424 1.04065 1.05776 1.06110 1.07796 1.08505 1.09035 1.09863 1.10897 1.12322 1.14180 1.14505 1.14901 1.15942 1.17503 1.17925 1.19228 1.19495 1.23140 1.23669 1.24504 1.25442 1.26464 1.27064 1.27455 1.29294 1.31551 1.32325 1.34942 1.39562 1.41023 1.45281 1.50391 1.52345 1.53697 1.59382 1.65982 1.83104 22.32904 22.34883 22.48393 22.51384 22.52325 22.54829 22.56805 22.58093 22.60630 22.60772 22.61760 22.62049 22.63190 22.64603 22.67696 22.68670 22.69469 22.70424 22.71930 22.74574 22.78900 31.54805 31.57249 31.60697 41.58268 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 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AuxInfo=1/0/N:24,25,12,23,19,20,22,15,16,17,6,7,18,8,9,10,21,13,5,14,11,4,3,2,1/E:(1,2)(5,6)(8,9)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,18.3,20.3,21.3,22.2/rA:54ONNN2CCCCCCC3CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s3s4;s3;s10;s1s11;s13;s13;s14;s4;s15;s16;s1;s17s18;s19s20;s21;s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000005615 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2441999999998 0 1 AuxInfo=1/0/N:24,25,12,23,19,20,22,15,16,17,6,7,18,8,9,10,21,13,5,14,11,4,3,2,1/E:(1,2)(5,6)(8,9)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,18.3,20.3,21.3,22.2/rA:54ONNN2CCCCCCC3CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s3s4;s3;s10;s1s11;s13;s13;s14;s4;s15;s16;s1;s17s18;s19s20;s21;s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9002.inp" -scrdir="/scratch/" chk=000005615-Freq.chk nprocshared=8 mem=21GB #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 000005615 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 16 14 14 14 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 1 1 1 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 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 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000429 0.000076 0.069073 0.023551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.255280e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2132.6299304488 308 716 308 92 92 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 54 54 54 1.00e+00 60 F C21H29N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2441999999998 AuxInfo=1/0/N:24,25,12,23,19,20,22,15,16,17,6,7,18,8,9,10,21,13,5,14,11,4,3,2,1/E:(1,2)(5,6)(8,9)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,18.3,20.3,21.3,22.2/rA:54ONNN2CCCCCCC3CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s3s4;s3;s10;s1s11;s13;s13;s14;s4;s15;s16;s1;s17s18;s19s20;s21;s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5748088 0.0799859 0.0745506 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= 21736 NPrTT= 109423 LenC2= 17405 LenP2D= 52889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.02D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 286 287 288 288 288 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1055.23028940533 -1055.35372806884 -0.123438663507 -1055.59207664112 -0.238348572280 -1055.56407111973 0.028005521387 -1055.65227810182 -0.088206982086 -1055.65567164901 -0.003393547189 -1055.65587937672 -0.000207727710 -1055.65594975822 -0.000070381503 -1055.65589702789 0.000052730332 -1055.65589546778 0.000001560110 -1055.65589780257 -0.000002334797 -1055.65589779611 0.000000006465 -1055.65589784138 -0.000000045267 -1055.65589784570 -0.000000004320 -1055.65589784598 -0.000000000288 -1055.65589784601 -0.000000000024 -1055.65589784596 0.000000000043 -1055.65589785 17 1.050197472206e+03 -6.720621946930e+03 2.482138646430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147297229. IVT= 308078 IEndB= 308078 NGot= 2818572288 MDV= 1686026720 LenX= 1686026720 LenY= 1685931415 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= 47586 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147005014. 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 5.66D+02 1.04D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.58D+02 2.05D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 6.16D-01 5.75D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.35D-04 7.82D-04. 84 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.91D-08 1.21D-05. 3 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.59D-12 7.86D-08. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 6.95D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 737 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.658 -0.541 263.832 -17.474 6.470 167.423 496.722 -8.871 547.662 -42.649 30.285 282.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5298.400S 2017-04-14T02:56:39.000+02:00 -18.78753 -14.00606 -13.97787 -13.97619 -9.96766 -9.96293 -9.96107 -9.92189 -9.91635 -9.91493 -9.90861 -9.90849 -9.90798 -9.90375 -9.90218 -9.89722 -9.89689 -9.89582 -9.89546 -9.89487 -9.89449 -9.89442 -9.88787 -9.87341 -9.87149 -0.96156 -0.87204 -0.83414 -0.81897 -0.76399 -0.73280 -0.71110 -0.70639 -0.67754 -0.66791 -0.66661 -0.66136 -0.63250 -0.61769 -0.60171 -0.57816 -0.56031 -0.55108 -0.53461 -0.52809 -0.52019 -0.50938 -0.49134 -0.47482 -0.45156 -0.44861 -0.44285 -0.42192 -0.41418 -0.40800 -0.40553 -0.40129 -0.39803 -0.38689 -0.38561 -0.38199 -0.37199 -0.36535 -0.36312 -0.36116 -0.35871 -0.35419 -0.35186 -0.34784 -0.34162 -0.33795 -0.33367 -0.33202 -0.32179 -0.32066 -0.31720 -0.30478 -0.29502 -0.29101 -0.28663 -0.28158 -0.27960 -0.27292 -0.27047 -0.26379 -0.24653 -0.21473 -0.20880 -0.20744 -0.18923 -0.15573 -0.15419 -0.03766 -0.02745 -0.02668 -0.02049 0.05017 0.08020 0.08449 0.08813 0.09166 0.09633 0.10084 0.10690 0.10761 0.11058 0.11332 0.11893 0.12003 0.12207 0.13311 0.13580 0.13890 0.14057 0.14208 0.14794 0.15066 0.15472 0.15563 0.15830 0.16362 0.16663 0.16929 0.17384 0.17471 0.17766 0.18095 0.18291 0.18474 0.18734 0.19502 0.19993 0.20215 0.20725 0.21481 0.21712 0.21796 0.22151 0.22620 0.23129 0.23426 0.23735 0.24895 0.25431 0.25531 0.25724 0.26079 0.26786 0.27572 0.28070 0.28306 0.29080 0.29209 0.29778 0.30370 0.30749 0.31132 0.31335 0.31904 0.32860 0.33313 0.34009 0.34211 0.34287 0.34528 0.34835 0.35736 0.36255 0.36404 0.36926 0.37572 0.38021 0.38122 0.38222 0.39024 0.39327 0.39660 0.40001 0.40441 0.41382 0.41409 0.41562 0.42070 0.42578 0.42782 0.43440 0.43545 0.44564 0.44996 0.45444 0.46693 0.46943 0.47750 0.49309 0.49520 0.50730 0.51583 0.52160 0.52767 0.53694 0.54449 0.55354 0.56036 0.56627 0.57638 0.61282 0.61550 0.61824 0.61903 0.62855 0.64230 0.64659 0.66477 0.67710 0.68483 0.71053 0.72735 0.75443 0.76819 0.78627 0.80272 0.81416 0.82848 0.83349 0.86092 0.86808 0.87876 0.89370 0.90491 0.91526 0.91940 0.92051 0.93360 0.93738 0.95242 0.95774 0.96921 0.97511 0.97583 0.99048 1.00207 1.00624 1.01247 1.02251 1.03142 1.03425 1.04066 1.05777 1.06112 1.07798 1.08505 1.09036 1.09862 1.10897 1.12323 1.14179 1.14505 1.14900 1.15942 1.17503 1.17925 1.19229 1.19497 1.23142 1.23668 1.24507 1.25442 1.26465 1.27065 1.27456 1.29295 1.31551 1.32326 1.34943 1.39561 1.41025 1.45279 1.50392 1.52348 1.53701 1.59384 1.65982 1.83105 22.32905 22.34884 22.48393 22.51385 22.52325 22.54830 22.56806 22.58092 22.60631 22.60772 22.61760 22.62049 22.63189 22.64603 22.67697 22.68670 22.69469 22.70425 22.71931 22.74574 22.78901 31.54805 31.57249 31.60697 41.58269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N N 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 H H H -0.311618 -0.075262 -0.163215 -0.076399 0.026980 -0.439151 -0.441947 -0.383358 -0.388666 -0.477431 0.078475 -0.660618 0.446011 0.257906 -0.448459 -0.378756 -0.294250 -0.370363 -0.222807 -0.230687 0.028233 -0.222050 -0.247866 -0.689085 -0.692269 0.173724 0.270452 0.180033 0.190707 0.259502 0.170066 0.231767 0.211339 0.162960 0.188986 0.220569 0.272535 0.220971 0.211855 0.229707 0.272292 0.238873 0.232915 0.221714 0.222933 0.199898 0.222268 0.224649 0.214073 0.243379 0.224537 0.205531 0.237665 0.220754 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 O N N N C C C C C C C C C C C C C C C C C C C C C -0.311618 -0.075262 -0.163215 -0.076399 0.200705 0.011333 0.008261 0.018475 -0.014367 -0.067876 0.078475 0.044742 0.446011 0.257906 -0.218751 -0.106464 -0.055377 -0.137448 -0.001092 -0.007755 0.228131 0.000217 -0.023218 -0.007095 -0.028319 0.00000 -1.52874295e+00 -5.65874210e-01 -1.40631123e-01 3.32658044e+02 -5.40720786e-01 2.63832072e+02 -1.74736379e+01 6.47042735e+00 1.67422940e+02 -42.3271 -9.3646 -2.2053 -0.0004 0.0007 0.0009 3.6790 17.7739 19.5678 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.6018 17.5753 19.3539 32.2159 39.9545 55.0979 58.0441 71.8718 94.3498 115.4537 128.0215 155.0473 165.6151 179.1820 190.4271 210.3333 223.7468 236.8499 241.1371 262.2833 293.0407 310.4202 325.4072 333.2897 353.4359 372.7348 388.8837 402.4565 407.1482 446.4387 457.9602 461.9104 473.6160 491.2661 535.1886 557.4747 567.2584 590.4949 597.6383 615.5582 624.6108 705.4903 714.9527 737.5678 745.6045 769.8775 773.6949 781.2705 806.2012 815.8335 839.7585 858.2212 860.6746 882.6389 910.5759 911.9189 924.4807 931.9954 933.4544 941.8751 963.2984 970.9868 982.6598 989.5548 997.9972 1008.3063 1017.8179 1025.9886 1045.3002 1058.7233 1074.5070 1081.4733 1093.4710 1105.5295 1109.5053 1115.2035 1124.1743 1139.7571 1147.3404 1152.9256 1165.4365 1167.6398 1168.7944 1178.7352 1183.2080 1192.8800 1208.5786 1218.0077 1239.5322 1259.5699 1271.3921 1281.1603 1297.9314 1307.9193 1310.7051 1317.3946 1326.9595 1331.7773 1337.2782 1344.2759 1347.8623 1359.5823 1377.0302 1379.4685 1390.8497 1394.3695 1398.1975 1416.2993 1430.2083 1439.3146 1455.2864 1455.4342 1456.3881 1464.0766 1466.9037 1467.7842 1468.2153 1468.8321 1475.5078 1481.7278 1482.0503 1488.2284 1504.2986 1544.0987 1573.0563 1593.7421 1614.3033 2798.1253 2807.7535 2835.2817 2934.6258 2941.8423 2976.5556 2982.4191 2987.7215 2992.9416 2995.0616 3003.0301 3018.5235 3020.3230 3036.4301 3083.3485 3085.9467 3092.2709 3092.5001 3094.3087 3102.8015 3109.5850 3121.1597 3124.7348 3134.1371 3145.1331 3146.1176 3152.4560 3159.8976 3173.6206 1.2317 4.8052 4.2349 3.6829 4.0365 4.2227 3.4765 3.3299 3.1468 3.6920 2.8243 3.2389 3.8595 1.1216 2.6399 2.1852 2.0997 1.8013 2.3757 3.4188 3.0073 2.7257 3.0579 2.4871 2.5815 3.4684 3.8052 2.9405 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