Gaussian 09 GINC-KIMIK2158 CBGUSER 000156103 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.2008999999998 0 1 AuxInfo=1/0/N:23,18,16,12,21,20,13,19,8,17,22,15,7,11,6,10,9,14,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.3,12.3,14.3,18.3,20.1,22.1/rA:43OOO1O1CCCCCCC3CCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7;s2s8s9;s6;s5;s7;s1s3s5;s11s13;s12;s11s16;s8;s15;s17;s19;s4s20s21;s19;s6;s7;s8;s9;s10;s12;s12;s13;s13;s16;s16;s18;s18;s18;s2;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13628.inp" -scrdir="/scratch/" chk=000156103.chk nprocshared=12 mem=21GB #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 000156103 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 15 16 16 16 17 18 18 18 19 19 20 20 21 21 23 23 23 9 14 10 38 14 22 6 8 12 14 7 11 24 9 13 25 10 18 26 10 27 28 15 17 16 29 30 15 31 32 19 17 33 34 20 35 36 37 21 23 22 39 22 40 41 42 43 1.4485 1.3708 1.426 0.9724 1.2234 1.2285 1.5398 1.5579 1.5398 1.5389 1.5332 1.4976 1.0984 1.5365 1.5374 1.0983 1.5535 1.5306 1.0998 1.541 1.0948 1.0959 1.3382 1.4413 1.5435 1.097 1.097 1.5061 1.0951 1.0964 1.4492 1.5196 1.0978 1.0979 1.3412 1.094 1.0938 1.0957 1.345 1.5078 1.4834 1.0877 1.4876 1.0887 1.0958 1.0956 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 6 8 8 12 5 5 5 7 7 11 6 6 6 9 9 13 5 5 5 10 10 18 1 1 1 7 7 10 2 2 2 8 8 9 6 6 15 5 5 5 16 16 29 7 7 7 15 15 31 1 1 3 11 11 13 12 12 12 17 17 33 11 11 16 8 8 8 35 35 36 15 15 21 17 17 22 19 19 22 4 4 20 19 19 19 41 41 42 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 14 38 8 12 14 12 14 14 7 11 24 11 24 24 9 13 25 13 25 25 10 18 26 18 26 26 7 10 27 10 27 27 8 9 28 9 28 28 15 17 17 16 29 30 29 30 30 15 31 32 31 32 32 3 5 5 13 19 19 17 33 34 33 34 34 16 20 20 35 36 37 36 37 37 21 23 23 22 39 39 22 40 40 20 21 21 41 42 43 42 43 43 115.3955 107.7751 111.456 107.4352 107.917 114.5679 103.0706 112.2474 111.477 111.6751 110.6756 104.939 109.3186 108.558 107.7825 106.031 110.1971 115.3501 108.6944 108.7157 108.0194 114.874 108.3782 110.1723 108.9895 106.2712 109.1628 108.0141 107.5511 109.0065 111.8653 111.1411 109.7249 109.5482 106.4998 110.0075 111.4302 109.5591 112.4164 118.2667 129.2811 113.5339 109.6279 110.6017 107.2246 108.9945 106.5727 105.2774 111.3332 109.9455 111.8525 110.1803 108.2428 122.6611 111.7366 125.5864 111.0552 126.983 121.961 116.7399 108.0006 108.1921 110.3558 107.2122 105.7832 115.9277 123.8883 120.1785 112.0052 111.3156 110.2913 108.3567 107.6295 107.0424 124.0018 116.6184 119.272 126.1885 119.6893 114.1075 127.9539 119.0886 112.9461 120.1683 120.1819 119.1526 112.1853 110.5187 111.0098 106.9645 107.1922 108.7968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 14 14 14 9 9 38 38 38 8 8 8 12 12 12 14 14 14 6 6 6 12 12 12 14 14 14 6 6 6 8 8 8 14 14 14 6 6 8 8 12 12 5 5 5 11 11 11 24 24 24 5 5 7 7 24 24 6 6 6 13 13 13 25 25 25 6 6 6 9 9 9 25 25 25 5 5 5 18 18 18 26 26 26 5 5 5 10 10 10 26 26 26 1 1 1 7 7 7 27 27 27 6 6 17 17 6 6 15 15 5 5 5 29 29 29 30 30 30 7 7 31 31 32 32 11 11 13 13 12 12 33 33 34 34 11 11 16 16 15 15 23 23 15 15 15 21 21 21 17 17 39 39 19 19 40 40 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 14 14 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 19 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 7 10 27 3 5 8 9 28 7 11 24 7 11 24 7 11 24 10 18 26 10 18 26 10 18 26 16 29 30 16 29 30 16 29 30 1 3 1 3 1 3 9 13 25 9 13 25 9 13 25 15 17 15 17 15 17 1 10 27 1 10 27 1 10 27 15 31 32 15 31 32 15 31 32 2 9 28 2 9 28 2 9 28 35 36 37 35 36 37 35 36 37 2 8 28 2 8 28 2 8 28 13 19 13 19 16 20 16 20 17 33 34 17 33 34 17 33 34 11 19 11 19 11 19 21 23 21 23 11 20 11 20 11 20 22 39 22 39 22 40 22 40 41 42 43 41 42 43 4 21 4 21 4 20 4 20 -61.8422 56.5536 176.595 -174.5365 4.0856 63.9782 -56.8863 -175.2903 57.6866 174.718 -64.2147 -176.0375 -59.0061 62.0612 -54.7987 62.2326 -176.7001 -54.2365 69.1668 -172.1827 -176.4894 -53.0861 65.5644 61.2682 -175.3286 -56.6781 53.7834 -66.0993 176.6697 178.1954 58.3126 -58.9184 -64.6967 175.4205 58.1895 53.8214 -127.605 -64.1946 114.379 172.0169 -9.4095 1.4571 125.5113 -117.0093 -119.5913 4.4629 121.9423 124.1398 -111.806 5.6735 -126.508 51.5173 -5.59 172.4353 111.2016 -70.7731 55.9288 -61.8443 174.8395 -62.2917 179.9352 56.619 175.3543 57.5812 -65.735 -2.19 -123.5837 116.4663 117.0026 -4.3911 -124.3411 -120.6548 117.9515 -1.9985 -126.0014 -5.4149 116.2978 107.7896 -131.6239 -9.9111 -8.4481 112.1384 -126.1489 -58.1977 63.2897 -178.0453 64.05 -174.4626 -55.7976 -178.0226 -56.5352 62.1298 67.0638 -53.6292 -176.4497 -174.4406 64.8664 -57.9541 -50.6938 -171.3868 65.7926 4.3585 -175.9712 -173.3944 6.2759 -34.3528 146.5034 143.2886 -35.8551 -39.477 -164.4546 81.477 81.7619 -43.2157 -157.2841 -163.2433 71.7792 -42.2892 -1.2296 179.0808 119.825 -59.8646 -119.7285 60.5819 27.4014 -156.4117 -152.9613 23.2257 27.9449 -152.8773 151.7251 -29.0972 -93.5253 85.6524 5.8744 -175.6086 -173.2348 5.2822 -5.0571 173.6232 178.851 -2.4687 177.1344 57.8548 -62.9608 -6.4892 -125.7688 113.4156 -148.0498 40.0224 33.3616 -138.5662 148.3477 -39.7257 -30.4 141.5266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 14507 LenP2D= 47295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.00D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00359 0.00422 0.00499 0.00624 0.00701 0.01088 0.01234 0.01330 0.01398 0.01562 0.01596 0.01707 0.01843 0.02026 0.02146 0.02202 0.02304 0.02632 0.02982 0.03232 0.03428 0.03564 0.03798 0.04055 0.04147 0.04290 0.04420 0.04531 0.04842 0.04884 0.05011 0.05038 0.05311 0.05548 0.05592 0.05661 0.05710 0.05919 0.06659 0.06841 0.07078 0.07119 0.07178 0.08045 0.08300 0.08390 0.08508 0.09046 0.09125 0.10097 0.10239 0.11082 0.11341 0.11975 0.13317 0.15699 0.15898 0.15964 0.15995 0.16002 0.16006 0.16024 0.16029 0.16077 0.17435 0.17568 0.18677 0.19564 0.21898 0.22563 0.22686 0.23191 0.23745 0.24449 0.24830 0.24867 0.25042 0.25756 0.25851 0.27056 0.27184 0.27557 0.27904 0.28119 0.28934 0.29395 0.29749 0.30286 0.31091 0.31566 0.31993 0.33360 0.33704 0.33761 0.33888 0.33916 0.33954 0.34008 0.34048 0.34053 0.34084 0.34158 0.34171 0.34202 0.34215 0.34242 0.34293 0.34323 0.34377 0.34610 0.34978 0.35117 0.37082 0.38024 0.43428 0.44784 0.51292 0.52852 0.53763 0.56769 0.86170 0.93082 RFO step: Lambda=-9.10433308D-08. 1 2 3 0.00112354 0.00000105 0.00000000 0.00000094 0.00000052 0.00000052 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 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 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 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0.00073 0.00117 0.00047 2.85064 2.68645 2.77174 1.87721 2.34863 2.42904 2.94610 2.98334 2.91441 2.90584 2.94081 2.88168 2.09355 2.91142 2.94247 2.08952 2.97313 2.91701 2.09470 2.92028 2.08195 2.08627 2.63090 2.74295 2.93214 2.09075 2.08988 2.89195 2.09373 2.09204 2.75132 2.91220 2.08870 2.09258 2.61482 2.08963 2.08495 2.08799 2.62161 2.87980 2.78443 2.07901 2.79084 2.07771 2.08162 2.09139 2.09132 1.97212 1.89326 1.92213 1.87086 1.86668 2.00833 1.83450 1.95711 1.95628 1.95022 1.86895 1.84475 1.94458 1.89958 1.87151 1.85028 1.93369 2.01888 1.86650 1.92279 1.89625 1.99899 1.87730 1.94788 1.85993 1.87707 1.92301 1.85852 1.81379 1.93877 1.98097 1.94087 1.96706 1.93406 1.80914 1.91581 1.92860 1.90627 1.93827 2.07709 2.26546 1.97277 1.88139 1.92770 1.90995 1.89536 1.87415 1.84772 1.94374 1.94430 1.92448 1.94903 1.85621 2.08402 1.96397 2.23496 1.93138 2.24280 2.10853 2.04995 1.90608 1.87959 1.91268 1.84629 1.85918 2.05315 2.18405 2.04334 1.95973 1.95628 1.90664 1.88639 1.87717 1.87406 2.18683 2.03862 2.05673 2.27796 2.05145 1.95340 2.29949 2.04394 1.93936 2.08174 2.07359 2.12209 1.94103 1.93780 1.94856 1.88439 1.88343 1.86541 -1.07663 1.02755 3.07856 -3.06001 0.06013 1.28054 -0.87413 -2.91708 0.96437 3.03141 -1.17324 -3.12215 -1.05512 1.02342 -1.02008 1.04695 3.12549 -1.01373 1.17727 -3.02064 -3.13022 -0.93922 1.14605 0.99122 -3.10096 -1.01569 0.98894 -1.12417 3.11638 3.13309 1.01998 -1.02266 -1.05463 3.11544 1.07281 0.95402 -2.21130 -1.08912 2.02874 3.00010 -0.16523 0.08113 2.24741 -1.94985 -2.04737 0.11891 2.20484 2.17517 -1.94174 0.14419 -2.28716 0.78760 -0.15477 2.91999 1.93573 -1.27269 0.94789 -1.10735 2.97355 -1.11166 3.11628 0.91400 3.02276 0.96752 -1.23476 -0.05002 -2.14194 2.07200 2.02128 -0.07064 -2.13988 -2.14308 2.04818 -0.02106 -2.13008 0.03470 2.13818 1.93256 -2.18586 -0.08237 -0.11189 2.05288 -2.12682 -1.02877 1.09861 -3.10969 1.13495 -3.02085 -0.94596 -3.11417 -0.98679 1.08810 1.13889 -1.04500 3.12122 -3.05029 1.04901 -1.06795 -0.82598 -3.00986 1.15636 0.12692 -3.04820 -2.93858 0.16948 -0.39991 2.82222 2.66047 -0.40059 -0.64331 -2.83420 1.43671 1.45355 -0.73734 -2.74962 -2.78881 1.30349 -0.70879 -0.04547 3.12667 2.05903 -1.05202 -2.16445 1.00770 0.20073 -2.99020 -2.97738 0.11487 0.32209 -2.89346 2.50971 -0.70583 -1.77550 1.29213 0.02267 -3.08657 -3.03879 0.13515 -0.04778 3.06039 -3.13957 -0.03140 -3.13158 1.05292 -1.02680 -0.03553 -2.13422 2.06925 -2.82235 0.43590 0.28833 -2.73662 2.87227 -0.38544 -0.23743 2.78804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.007858 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.499431e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 15 16 16 16 17 18 18 18 19 19 20 20 21 21 23 23 23 9 14 10 38 14 22 6 8 12 14 7 11 24 9 13 25 10 18 26 10 27 28 15 17 16 29 30 15 31 32 19 17 33 34 20 35 36 37 21 23 22 39 22 40 41 42 43 1.5086 1.4217 1.4667 0.9934 1.2428 1.2853 1.559 1.5787 1.5422 1.5377 1.5563 1.5249 1.1079 1.5406 1.5572 1.1057 1.5733 1.5436 1.1085 1.5453 1.1017 1.104 1.3922 1.4515 1.5516 1.1064 1.1059 1.5304 1.108 1.107 1.4559 1.5411 1.1053 1.1073 1.3837 1.1058 1.1033 1.1049 1.3873 1.524 1.4734 1.1001 1.4768 1.0995 1.1016 1.1067 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 6 6 6 8 8 12 5 5 5 7 7 11 6 6 6 9 9 13 5 5 5 10 10 18 1 1 1 7 7 10 2 2 2 8 8 9 6 6 15 5 5 5 16 16 29 7 7 7 15 15 31 1 1 3 11 11 13 12 12 12 17 17 33 11 11 16 8 8 8 35 35 36 15 15 21 17 17 22 19 19 22 4 4 20 19 19 19 41 41 42 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 14 38 8 12 14 12 14 14 7 11 24 11 24 24 9 13 25 13 25 25 10 18 26 18 26 26 7 10 27 10 27 27 8 9 28 9 28 28 15 17 17 16 29 30 29 30 30 15 31 32 31 32 32 3 5 5 13 19 19 17 33 34 33 34 34 16 20 20 35 36 37 36 37 37 21 23 23 22 39 39 22 40 40 20 21 21 41 42 43 42 43 43 112.9954 108.473 110.1335 107.1994 106.9501 115.0579 105.1116 112.1355 112.086 111.7496 107.0833 105.6949 111.4147 108.8308 107.2341 106.0186 110.7853 115.6548 106.9604 110.1649 108.6511 114.5316 107.5568 111.6058 106.573 107.5432 110.162 106.4878 103.9191 111.0971 113.503 111.2053 112.7129 110.8125 103.6487 109.7681 110.4975 109.2232 111.0583 119.0135 129.7902 113.0426 107.7962 110.4495 109.4228 108.5976 107.3756 105.8637 111.3546 111.4136 110.2279 111.7035 106.3602 119.4049 112.5249 128.056 110.6585 128.5025 120.8104 117.4537 109.2057 107.7021 109.5881 105.7803 106.5234 117.6351 125.1425 117.0702 112.2829 112.0858 109.2409 108.0831 107.5577 107.375 125.3024 116.8013 117.8389 130.5097 117.5471 111.9202 131.7414 117.1202 111.1153 119.2793 118.8128 121.5812 111.2112 111.0356 111.6432 107.9638 107.9073 106.884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 14 14 14 9 9 38 38 38 8 8 8 12 12 12 14 14 14 6 6 6 12 12 12 14 14 14 6 6 6 8 8 8 14 14 14 6 6 8 8 12 12 5 5 5 11 11 11 24 24 24 5 5 7 7 24 24 6 6 6 13 13 13 25 25 25 6 6 6 9 9 9 25 25 25 5 5 5 18 18 18 26 26 26 5 5 5 10 10 10 26 26 26 1 1 1 7 7 7 27 27 27 6 6 17 17 6 6 15 15 5 5 5 29 29 29 30 30 30 7 7 31 31 32 32 11 11 13 13 12 12 33 33 34 34 11 11 16 16 15 15 23 23 15 15 15 21 21 21 17 17 39 39 19 19 40 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 9 9 9 14 14 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 19 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 7 10 27 3 5 8 9 28 7 11 24 7 11 24 7 11 24 10 18 26 10 18 26 10 18 26 16 29 30 16 29 30 16 29 30 1 3 1 3 1 3 9 13 25 9 13 25 9 13 25 15 17 15 17 15 17 1 10 27 1 10 27 1 10 27 15 31 32 15 31 32 15 31 32 2 9 28 2 9 28 2 9 28 35 36 37 35 36 37 35 36 37 2 8 28 2 8 28 2 8 28 13 19 13 19 16 20 16 20 17 33 34 17 33 34 17 33 34 11 19 11 19 11 19 21 23 21 23 11 20 11 20 11 20 22 39 22 39 22 40 22 40 41 42 43 41 42 43 4 21 4 21 4 20 4 -61.6747 58.8937 176.4091 -175.332 3.4085 73.3136 -50.1459 -167.196 55.2823 173.7196 -67.1919 -178.8655 -60.4282 58.6603 -58.4218 60.0155 179.104 -58.0575 67.4801 -173.053 -179.3274 -53.7898 65.677 56.8171 -177.6452 -58.1784 56.6357 -64.4329 178.5389 179.4884 58.4197 -58.6084 -60.454 178.4774 61.4492 54.6894 -126.7041 -62.3775 116.2289 171.9283 -9.4652 4.5935 128.6957 -111.7933 -117.3716 6.7307 126.2416 124.572 -111.3257 8.1852 -131.0284 45.1139 -8.8474 167.2949 110.9232 -72.9345 54.3505 -63.4063 170.3977 -63.6519 178.5913 52.3953 173.2351 55.4784 -70.7177 -2.7549 -122.5598 118.8726 115.9206 -3.8843 -122.4519 -122.6717 117.5234 -1.0442 -122.0858 1.9517 122.4737 110.6852 -125.2774 -4.7553 -6.4518 117.5856 -121.8923 -58.9142 62.9756 -178.145 65.0626 -173.0476 -54.1683 -178.3887 -56.4989 62.3805 65.2895 -59.8482 178.8608 -174.7453 60.117 -61.174 -47.2873 -172.4251 66.284 7.325 -174.6367 -168.2835 9.7547 -22.9077 161.7222 152.4054 -22.9647 -36.8407 -162.3651 82.3371 83.3019 -42.2225 -157.5203 -159.7779 74.6977 -40.6001 -2.7091 179.0784 117.8317 -60.3809 -124.15 57.6375 11.4803 -171.3459 -170.657 6.5168 18.4462 -165.8049 143.7813 -40.4697 -101.7458 74.0032 1.243 -176.8516 -174.1507 7.7547 -2.7295 175.3395 -179.8767 -1.8078 -179.4668 60.2878 -58.8804 -2.075 -122.3204 118.5114 -161.5866 25.0563 16.5924 -156.7647 164.4867 -22.1261 -13.6708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2008999999998 AuxInfo=1/0/N:23,18,16,12,21,20,13,19,8,17,22,15,7,11,6,10,9,14,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.3,12.3,14.3,18.3,20.1,22.1/rA:43OOO1O1CCCCCCC3CCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7;s2s8s9;s6;s5;s7;s1s3s5;s11s13;s12;s11s16;s8;s15;s17;s19;s4s20s21;s19;s6;s7;s8;s9;s10;s12;s12;s13;s13;s16;s16;s18;s18;s18;s2;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.888317 0.000000 2.277186 4.288841 0.000000 7.410177 9.619932 7.147086 0.000000 2.410346 3.559232 2.460909 6.409200 0.000000 2.813734 4.247494 3.512579 5.428933 1.539759 0.000000 2.433201 3.761073 4.057775 6.230398 2.539703 1.533164 0.000000 2.827817 2.437657 3.363840 7.805554 1.557874 2.559822 3.010006 0.000000 1.448541 2.424617 3.534181 7.523857 2.566623 2.480018 1.536545 2.535022 0.000000 2.419439 1.425989 3.932608 8.335491 2.517472 2.920635 2.505602 1.553508 1.541028 0.000000 3.387451 5.498888 3.634990 4.136103 2.513357 1.497584 2.403570 3.892007 3.468468 4.270647 0.000000 3.763125 4.869672 2.872946 6.037017 1.539796 2.482460 3.865436 2.606272 4.101674 3.930464 2.917792 0.000000 3.027358 5.015304 4.525389 5.554197 3.612988 2.452741 1.537372 4.424193 2.597549 3.920916 2.346749 4.734800 0.000000 1.370762 3.433557 1.223360 6.885272 1.538930 2.489400 2.898155 2.424800 2.383353 2.827668 2.961106 2.556091 3.590486 0.000000 3.535938 5.874190 4.251389 4.188359 3.510371 2.358369 2.419104 4.739906 3.548229 4.712908 1.338180 4.185970 1.506103 3.570319 0.000000 4.320737 6.086705 3.148242 4.815867 2.579016 2.924914 4.336780 3.984895 4.850976 5.092010 2.510369 1.543497 4.728411 3.131952 3.732358 0.000000 4.333830 6.417671 3.788904 3.552256 2.992397 2.522798 3.763861 4.491678 4.667442 5.252224 1.441303 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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 1.13230 0.85931 0.94522 0.89195 1.24078 1.10746 1.10627 0.43599 0.21294 0.26039 1.13227 0.85948 0.94202 0.90616 1.11508 1.34061 1.01414 0.37979 0.51978 0.20886 1.13249 0.85916 0.97503 0.85106 1.02262 1.25339 1.11829 0.35185 0.40068 0.22295 1.13246 0.85921 0.97222 0.85554 1.10628 1.30115 0.98756 0.26626 0.40830 0.31813 1.17428 0.81383 0.71941 0.55208 0.86889 0.88462 0.85809 -0.06291 0.00752 -0.06238 1.17422 0.81384 0.71593 0.63314 0.87697 0.88642 0.90386 0.05381 0.13627 0.24257 1.17424 0.81397 0.71831 0.58583 0.87196 0.86720 0.91287 0.04452 -0.00541 0.16839 1.17430 0.81395 0.72070 0.60258 0.87099 0.86588 0.89467 0.06490 0.04857 0.11614 1.17441 0.81386 0.74577 0.60367 0.91332 0.95378 0.69959 0.09713 0.23493 0.01175 1.17439 0.81394 0.73994 0.56033 0.77338 0.88361 0.91338 0.05680 0.04171 0.22084 1.17429 0.81353 0.75056 0.44558 0.89393 0.93930 0.80116 0.06635 -0.03627 0.13400 1.17423 0.81413 0.71864 0.68578 0.87847 0.87168 0.93348 0.13754 0.14025 0.22232 1.17420 0.81408 0.72164 0.67728 0.86313 0.91472 0.92869 0.13283 0.16935 0.23262 1.17452 0.81378 0.79585 0.22468 0.73664 0.81350 0.92619 0.16639 0.11735 0.08746 1.17433 0.81361 0.75408 0.43312 0.90381 0.92499 0.78858 -0.04775 -0.05561 0.14625 1.17420 0.81411 0.71944 0.68243 0.86411 0.90626 0.92888 0.13205 0.17898 0.22595 1.17435 0.81373 0.76020 0.34962 0.94929 0.88884 0.76851 -0.19553 -0.16560 0.12143 1.17419 0.81425 0.72423 0.71909 0.93193 0.92014 0.88173 0.24683 0.22752 0.16829 1.17437 0.81379 0.75919 0.36545 0.92414 0.90947 0.76593 -0.22610 -0.09801 0.15128 1.17436 0.81384 0.75202 0.60128 0.93045 0.91797 0.78385 0.07543 0.27003 0.24155 1.17439 0.81383 0.75547 0.58349 0.94921 0.89584 0.77694 0.17230 0.19637 0.24015 1.17452 0.81382 0.78953 0.35113 0.85122 0.91768 0.74430 0.07719 0.10795 0.13745 1.17416 0.81425 0.72398 0.74231 0.94364 0.88423 0.92338 0.26080 0.16046 0.21074 0.51943 0.18470 0.52118 0.21483 0.51677 0.20350 0.51819 0.18502 0.52184 0.21837 0.51878 0.25342 0.51509 0.24246 0.51616 0.22929 0.51760 0.23460 0.51662 0.25302 0.51074 0.20865 0.51708 0.25725 0.51642 0.24528 0.51255 0.24084 0.49453 0.15211 0.51532 0.21616 0.51507 0.22707 0.51407 0.24374 0.51153 0.24783 0.51341 0.25270 -3.0809 1.3640 -2.1485 3.9961 -164.4444 -123.3082 -141.6716 15.5406 14.0744 -2.9340 -21.3030 19.8332 1.4698 15.5406 14.0744 -2.9340 -52.5179 0.0172 -26.2709 12.5850 27.3114 63.6275 -3.3351 8.6766 6.8235 -11.9430 -6540.6402 -1924.6518 -932.5344 350.5374 113.5650 -42.1136 -30.8741 -0.3412 -7.9349 -1256.2123 -1068.9931 -481.0641 -30.1371 15.6205 -20.2915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:23,18,16,12,21,20,13,19,8,17,22,15,7,11,6,10,9,14,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.3,12.3,14.3,18.3,20.1,22.1/rA:43OOO1O1CCCCCCC3CCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7;s2s8s9;s6;s5;s7;s1s3s5;s11s13;s12;s11s16;s8;s15;s17;s19;s4s20s21;s19;s6;s7;s8;s9;s10;s12;s12;s13;s13;s16;s16;s18;s18;s18;s2;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.921816 0.000000 2.302298 4.336478 0.000000 7.448226 9.950224 6.894792 0.000000 2.461842 3.634716 2.503035 6.656100 0.000000 2.849563 4.343339 3.540345 5.857006 1.558951 0.000000 2.500309 3.839179 4.132578 6.703383 2.583947 1.556275 0.000000 2.900170 2.531510 3.460060 8.162509 1.578672 2.572309 3.010725 0.000000 1.508642 2.479847 3.601214 7.815846 2.601638 2.493199 1.540574 2.551023 0.000000 2.446857 1.466702 3.975629 8.750605 2.560506 2.985295 2.544601 1.573323 1.545264 0.000000 3.401294 5.587562 3.634433 4.414465 2.552932 1.524908 2.455870 3.935919 3.491155 4.341441 0.000000 3.817587 4.949224 2.926309 6.230197 1.542212 2.496117 3.906275 2.633047 4.139006 3.977325 2.962014 0.000000 3.112893 5.097474 4.640779 5.949853 3.694056 2.486797 1.557151 4.463150 2.622078 3.971511 2.404957 4.820246 0.000000 1.421662 3.488083 1.242784 6.845213 1.537725 2.488514 2.956729 2.474376 2.443946 2.857886 2.950272 2.555419 3.692530 0.000000 3.603825 5.979463 4.352047 4.454150 3.609620 2.406112 2.463661 4.815159 3.586849 4.794539 1.392243 4.297985 1.530389 3.657385 0.000000 4.334320 6.142999 3.113679 4.852689 2.580548 2.955080 4.400863 4.013674 4.883340 5.137423 2.560657 1.551628 4.839388 3.083660 3.865824 0.000000 4.270631 6.465985 3.659926 3.688756 2.998419 2.564978 3.819448 4.532131 4.662759 5.304508 1.451464 2.643396 3.822011 3.392243 2.575192 1.541134 0.000000 4.356690 3.548992 4.848407 8.619680 2.626501 3.183775 3.746200 1.543616 3.699155 2.578103 4.615983 3.139834 5.253437 3.899822 5.574868 4.591774 5.132092 0.000000 4.756791 7.317939 5.288074 3.702198 4.955795 3.828159 3.853847 6.240798 4.902086 6.201871 2.565516 5.457063 2.596980 4.829002 1.455926 4.693798 3.233309 7.007596 0.000000 5.448079 7.809759 4.698756 2.382338 4.377468 3.853492 4.972069 5.914856 5.904288 6.657173 2.516629 3.877273 4.642565 4.630291 3.169950 2.496109 1.383687 6.459375 3.209657 0.000000 5.768516 8.388724 5.819796 2.379667 5.614509 4.599602 4.981037 7.040678 6.054776 7.244300 3.132540 5.756425 3.898319 5.562330 2.525605 4.676639 3.191675 7.723573 1.387278 2.575109 0.000000 6.175266 8.691889 5.757245 1.285339 5.483123 4.658863 5.463174 6.990307 6.539209 7.507201 3.177069 5.224494 4.730858 5.626230 3.213492 3.930820 2.595043 7.541675 2.614112 1.473429 1.476828 0.000000 5.301927 7.798968 6.213126 4.838286 6.037925 4.891591 4.456467 7.156746 5.356031 6.806449 3.876431 6.764683 2.931243 5.727010 2.538317 6.121888 4.714860 7.992183 1.523960 4.701657 2.494306 3.937003 0.000000 3.873880 4.866033 4.456141 6.018024 2.161571 1.107858 2.215482 2.827651 3.285411 3.432275 2.154825 2.673313 3.184478 3.441153 3.072152 3.246450 2.935871 2.855092 4.406038 4.125345 5.039378 4.934770 5.517586 0.000000 3.431929 4.039358 5.125424 7.330134 3.269478 2.205877 1.105711 3.303773 2.142377 2.705920 3.254735 4.520243 2.198723 3.908188 3.232312 5.160681 4.595607 3.634480 4.548437 5.717295 5.668621 6.148602 5.043625 2.357765 0.000000 3.215222 2.476619 3.317778 8.800806 2.185555 3.511570 3.980034 1.108473 3.239243 2.167708 4.719810 2.904813 5.356407 2.649632 5.644872 4.327077 5.115473 2.154756 7.021648 6.473200 7.766826 7.646605 7.944946 3.835918 4.356378 0.000000 2.071101 2.664579 4.360074 8.498472 3.694748 3.485714 2.222820 3.520262 1.101730 2.198464 4.329356 5.230309 2.881759 3.327790 4.118457 5.911084 5.578425 4.602045 5.278898 6.739815 6.544729 7.220521 5.425452 4.246773 2.595199 4.104087 0.000000 3.414088 2.033276 5.037641 9.237394 3.323066 3.411213 2.788456 2.215989 2.174865 1.104001 4.853763 4.653288 4.244288 3.877653 5.221444 5.848091 5.912657 2.561904 6.633869 7.245301 7.716929 8.018218 7.166040 3.579148 2.487845 2.922255 2.569795 0.000000 4.607294 5.351418 4.008030 6.460883 2.155341 2.730444 4.179216 2.841530 4.613238 4.263807 3.364842 1.106385 5.195821 3.491283 4.716518 2.184804 3.089223 2.759224 5.900324 4.237261 6.159148 5.542912 7.237531 2.435318 4.550309 3.255655 5.712477 4.708900 0.000000 4.175685 5.009936 2.862006 7.024893 2.189372 3.476667 4.752581 2.884571 4.685375 4.316892 3.965442 1.105947 5.724930 2.825238 5.258084 2.173756 3.535063 3.445846 6.382711 4.661515 6.650906 6.068609 7.660843 3.701394 5.380694 2.720424 5.741885 5.079427 1.782702 0.000000 2.868691 5.040285 4.569825 6.468094 4.166171 3.267460 2.215595 4.876700 2.652955 4.174437 3.134486 5.387511 1.107989 3.751047 2.177680 5.384982 4.442553 5.882519 2.903590 5.211422 4.259796 5.245152 2.839389 4.123359 2.935302 5.631640 2.587555 4.566428 5.923038 6.170197 0.000000 4.123114 5.774012 5.740213 6.261324 4.598508 3.241027 2.215603 5.220657 3.381501 4.623821 3.188853 5.687068 1.107012 4.757023 2.195581 5.710064 4.587160 5.797326 2.908004 5.270385 4.193255 5.141489 2.915202 3.659569 2.342571 6.190156 3.451000 4.656119 5.911146 6.647003 1.773159 0.000000 5.425480 7.067396 4.098342 4.799770 3.503102 3.824033 5.337454 4.792888 5.908859 6.047455 3.403005 2.181202 5.769543 4.148225 4.700435 1.105319 2.176924 5.109628 5.393909 2.666268 5.143487 4.122567 6.883298 3.860269 5.994831 5.059960 6.956712 6.685174 2.403733 2.598904 6.390524 6.556791 0.000000 4.244014 6.253404 2.543043 5.109202 2.989569 3.607764 4.877142 4.411501 5.110305 5.445854 3.110415 2.163007 5.205383 2.947260 4.234949 1.107329 2.128252 5.243383 4.926462 2.835583 4.883645 4.205322 6.270514 4.129099 5.769396 4.520128 6.069759 6.298671 3.053900 2.356835 5.544164 6.175970 1.773162 0.000000 4.619308 4.114605 5.349106 8.215948 2.906525 2.883345 3.369057 2.213581 3.726321 2.896118 4.304352 3.462849 4.809318 4.289689 5.159947 4.711961 4.959843 1.105779 6.567208 6.223350 7.294370 7.165868 7.523477 2.266952 3.024706 3.098771 4.591366 2.612187 2.923308 4.048078 5.582679 5.182841 5.200269 5.511993 0.000000 5.019201 4.413948 5.031323 8.571103 2.933613 3.660424 4.549055 2.209252 4.592532 3.548846 4.913134 2.871337 5.972995 4.277396 6.048454 4.337383 5.123919 1.103323 7.425369 6.381814 7.969977 7.582734 8.550416 3.224581 4.533311 2.495076 5.565315 3.654467 2.271622 3.007439 6.646584 6.560763 4.645621 5.022364 1.788143 0.000000 4.916933 3.388480 5.586329 9.704758 3.565905 4.142039 4.422741 2.174334 4.143079 2.761674 5.624057 4.166087 5.974271 4.648661 6.482892 5.655499 6.213636 1.104925 7.932650 7.551539 8.727686 8.612275 8.814825 3.845229 4.161766 2.491779 4.875109 2.488378 3.812159 4.318252 6.524564 6.450613 6.171700 6.243753 1.783469 1.779404 0.000000 2.478837 0.993355 3.696365 9.755408 3.595695 4.461954 4.049145 2.813497 2.580909 2.015258 5.518977 4.863741 5.140468 3.052288 5.900431 5.929047 6.298816 4.096435 7.161020 7.599953 8.192259 8.496016 7.638179 5.153352 4.487727 2.551637 2.762891 2.859992 5.452841 4.823564 4.938717 5.943506 6.896321 5.866972 4.727785 4.837230 4.098938 0.000000 6.206280 8.483597 5.098378 2.533632 4.950722 4.672285 5.919488 6.470347 6.762214 7.383235 3.480503 4.136115 5.705417 5.220308 4.254374 2.628671 2.129069 6.950513 4.263284 1.100147 3.470860 2.142800 5.724889 4.861838 6.659360 6.908759 7.649128 8.009936 4.457628 4.745334 6.253013 6.357509 2.393634 2.843629 6.801467 6.708301 8.050380 8.236808 0.000000 6.686076 9.359173 6.755209 2.507484 6.695237 5.669860 5.935891 8.112836 6.989962 8.247147 4.221365 6.838265 4.714282 6.561377 3.484143 5.704407 4.251112 8.807954 2.126956 3.469327 1.099455 2.135343 2.626449 6.101060 6.588009 8.833975 7.383290 8.704565 7.244310 7.709726 4.953963 4.872081 6.111461 5.840238 8.354306 9.065925 9.801875 9.138704 4.206783 0.000000 6.294968 8.867908 7.017620 4.698453 6.995546 5.872614 5.539777 8.186032 6.438101 7.889308 4.724361 7.598899 4.026001 6.651362 3.473257 6.794881 5.349678 9.013152 2.179605 5.066515 2.578430 4.042437 1.101570 6.459411 6.117351 8.951808 6.499102 8.263885 8.075745 8.481840 3.912210 3.953976 7.468195 6.889841 8.534880 9.520229 9.865651 8.668182 5.998611 2.230976 0.000000 4.800788 7.342740 5.830751 5.601133 5.968380 5.009083 4.402858 7.011610 4.999192 6.518960 4.139879 6.838120 2.919202 5.405116 2.840701 6.296646 5.038102 8.012481 2.181301 5.186615 3.244515 4.619563 1.106717 5.797075 5.092439 7.710143 4.926870 6.961366 7.434540 7.639101 2.414178 3.103293 7.167459 6.299465 7.660106 8.631559 8.773698 7.093028 6.189821 3.427867 1.786133 0.000000 5.596456 7.803956 6.805996 5.480945 6.290370 4.992582 4.340125 7.244830 5.350149 6.763672 4.211430 7.126749 2.814139 6.146346 2.840073 6.652174 5.239965 7.947776 2.188895 5.346517 3.228606 4.606167 1.106677 5.488148 4.698830 8.123197 5.323813 6.956179 7.478351 8.081477 2.856596 2.385420 7.409099 6.936938 7.366749 8.585534 8.702968 7.771773 6.409897 3.378395 1.785462 1.777919 0.000000 0.5084378 0.2033307 0.1718027 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 14429 LenP2D= 46881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.25D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1035.09978395134 -1034.96619170281 0.133592248534 -1035.27703497451 -0.310843271702 -1035.46218232481 -0.185147350300 -1035.53583235169 -0.073650026876 -1035.54825171939 -0.012419367702 -1035.55006633911 -0.001814619722 -1035.55051828549 -0.000451946381 -1035.55056296197 -0.000044676484 -1035.55056793997 -0.000004977996 -1035.55048759446 0.000080345508 -1035.55048851419 -0.000000919724 -1035.55048825413 0.000000260053 -1035.55048865472 -0.000000400587 -1035.55048867300 -0.000000018277 -1035.55048867437 -0.000000001375 -1035.55048867464 -0.000000000270 -1035.55048867465 -0.000000000013 -1035.55048867 18 1.032069660115e+03 -6.565026890551e+03 2.422366929346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679442721. IVT= 242196 IEndB= 242196 NGot= 2818572288 MDV= 2149080688 LenX= 2149080688 LenY= 2149007347 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21213324e+00 5.36654631e-01 -8.45283538e-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 8 8 8 8 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 -0.005598147 0.025707076 0.026819837 -0.027686968 0.011203188 -0.008543103 0.002753841 -0.005511074 0.032489644 0.055570000 -0.022957023 -0.029745831 0.001097942 -0.012843420 0.002326689 -0.006822433 0.001149364 -0.003716235 -0.004141448 0.008260622 -0.004914190 0.004430090 -0.002866966 -0.013527364 0.005722291 -0.000264019 -0.030953962 0.007457294 -0.001702314 0.005362419 -0.007208658 -0.032902572 -0.000701393 0.001207867 0.001133046 0.001084685 -0.000882040 0.006755795 -0.001709664 0.008696076 -0.021495178 -0.028779855 0.015660672 0.028687932 0.002775931 -0.003470781 -0.005463016 0.000956568 -0.027108884 -0.002625727 0.002534523 0.000826292 -0.004202660 0.000617665 -0.017074893 0.021238517 0.004000513 0.027887706 0.003591717 0.003058908 0.016862871 -0.024934283 0.000058155 -0.041839930 0.017784122 0.023450468 0.004059184 0.002376781 0.000372284 -0.002558644 -0.008186691 -0.002498102 -0.004900366 0.001227248 -0.003080018 -0.003006549 0.001083671 0.005379829 -0.002498818 0.003456896 0.003974118 -0.001974213 0.001569910 -0.003519875 -0.003260736 0.000392655 -0.007188309 -0.003172952 -0.001976466 0.004815907 0.000205069 0.006382505 0.004346664 0.002795755 0.007144728 -0.003114780 0.003385546 -0.004449712 -0.000630645 -0.000055226 0.003041819 0.006159580 0.004665280 0.001446139 -0.005759856 0.001064618 -0.006681051 -0.000421049 -0.005707273 0.001860104 -0.001064413 -0.000656868 0.000141821 0.018017545 0.003364622 -0.006974815 -0.000042871 0.006254240 0.001934678 0.000715796 0.004992395 -0.000770420 0.000468459 -0.005756884 0.002878615 0.003478163 -0.003576937 0.006358460 -0.003352834 0.055570000 0.012566479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1035.57501602722 -1035.57503227320 -0.000016245978 -1035.57503141000 0.000000863193 -1035.57503247449 -0.000001064485 -1035.57503252314 -0.000000048651 -1035.57503253751 -0.000000014370 -1035.57503253985 -0.000000002342 -1035.57503254008 -0.000000000226 -1035.57503254015 -0.000000000074 -1035.57503254015 0.000000000007 -1035.57503254 10 1.030558435525e+03 -6.498863953793e+03 2.390190814223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679442721. IVT= 242196 IEndB= 242196 NGot= 2818572288 MDV= 2149080688 LenX= 2149080688 LenY= 2149007347 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= 36585 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819802 -18.776017 -18.774954 -18.723144 -10.039296 -9.984640 -9.977885 -9.971364 -9.952881 -9.943748 -9.942006 -9.941059 -9.940523 -9.938977 -9.938797 -9.937649 -9.926235 -9.919236 -9.917080 -9.914874 -9.914459 -9.911480 -9.908115 -1.019207 -0.957923 -0.940421 -0.915159 -0.829223 -0.783644 -0.765166 -0.746358 -0.722848 -0.700622 -0.682469 -0.659920 -0.647115 -0.643787 -0.607606 -0.585220 -0.571446 -0.557859 -0.554057 -0.543317 -0.505390 -0.489428 -0.478052 -0.471862 -0.466024 -0.448230 -0.437377 -0.425092 -0.414995 -0.407211 -0.404609 -0.402682 -0.392406 -0.388234 -0.386908 -0.381723 -0.373927 -0.367468 -0.360484 -0.357302 -0.353684 -0.351208 -0.349307 -0.341331 -0.340401 -0.331812 -0.325548 -0.321308 -0.313314 -0.307387 -0.304594 -0.295059 -0.289055 -0.278738 -0.265908 -0.249299 -0.238396 -0.233348 -0.200749 -0.182865 -0.101874 -0.082931 -0.063514 0.011247 0.029882 0.044936 0.048584 0.058394 0.061199 0.065313 0.071915 0.077843 0.086536 0.092303 0.103797 0.105683 0.106274 0.112065 0.116608 0.119907 0.122013 0.128026 0.131557 0.136039 0.141845 0.146143 0.152653 0.160026 0.161669 0.171209 0.171804 0.174022 0.179529 0.186959 0.193321 0.198714 0.205980 0.211685 0.213492 0.215617 0.222657 0.224555 0.236348 0.249644 0.252001 0.252777 0.262110 0.264470 0.273487 0.277742 0.283315 0.290857 0.299323 0.302887 0.306181 0.314190 0.317287 0.323817 0.328245 0.333299 0.342837 0.347345 0.356292 0.361997 0.364684 0.367562 0.378530 0.379786 0.382986 0.389068 0.401788 0.403463 0.410420 0.413836 0.422685 0.430740 0.437985 0.439602 0.458867 0.459539 0.463532 0.476718 0.482985 0.485861 0.495435 0.498297 0.512829 0.521090 0.525635 0.531666 0.539638 0.544824 0.559564 0.571733 0.583681 0.589926 0.599313 0.615785 0.625243 0.639132 0.657322 0.667332 0.674286 0.693912 0.728547 0.734309 0.745208 0.755853 0.775178 0.780970 0.788716 0.795911 0.828921 0.833745 0.857931 0.860010 0.875011 0.882359 0.892253 0.903177 0.925326 0.933722 0.937258 0.939033 0.947239 0.964579 0.972186 0.998198 1.003768 1.007473 1.025466 1.035611 1.042288 1.047627 1.057367 1.067090 1.079411 1.084396 1.093997 1.108659 1.111455 1.149102 1.150276 1.172924 1.188036 1.195612 1.207444 1.229075 1.235275 1.245222 1.274859 1.288090 1.311720 1.338591 1.345965 1.361450 1.402434 1.500606 1.548955 1.620278 1.685519 1.717038 1.761873 1.832424 22.299553 22.425294 22.497110 22.536938 22.549939 22.555541 22.589270 22.598871 22.618293 22.624821 22.645812 22.661050 22.667961 22.689470 22.702435 22.713722 22.728678 22.752403 22.789928 41.508303 41.534785 41.568122 41.581656 29.115229 29.117767 29.116443 29.117789 15.955085 15.957401 15.958611 15.956070 15.956459 15.955195 15.954514 15.956546 15.953163 15.955053 15.957419 15.952077 15.955834 15.956610 15.953112 15.952709 15.956247 15.956183 15.955357 2.441900 2.585739 2.672834 2.568174 1.432611 1.470426 1.494274 1.495279 1.653010 1.490529 1.498049 1.683870 1.486557 1.496857 1.573031 1.617107 1.465807 1.608887 1.431735 1.493471 1.390906 1.377347 1.547800 1.195235 1.328758 1.365266 1.383242 1.314465 1.072438 1.332733 1.357689 1.150069 1.535124 1.474804 1.303864 1.253907 1.580520 1.465997 1.421380 1.399394 1.491309 1.395785 1.281348 1.364732 1.655487 1.378780 1.420014 1.518154 1.674444 1.662004 1.706802 1.684868 2.023487 1.725441 1.906583 1.282400 2.267058 2.299245 1.637102 2.372216 1.400673 1.760747 2.302050 2.026728 1.579426 1.712372 1.647574 1.261706 1.339364 1.379721 1.267547 1.501847 1.281909 1.354363 1.395759 1.309222 1.448016 1.407665 1.459765 1.328814 1.446149 1.260713 1.391085 1.376231 1.381144 1.512093 1.456880 1.412835 1.314270 1.795565 1.287632 1.309174 1.384771 1.690656 1.397942 1.445775 1.625553 1.366043 1.452678 1.643544 1.570522 1.718965 1.999948 1.450456 1.625653 1.558641 1.809009 1.670635 1.753291 1.410073 1.626085 1.750538 1.951225 1.718787 2.085446 2.061661 1.855790 2.011252 1.813360 2.060886 1.972415 1.991590 1.876546 1.493591 2.122009 1.867788 1.808104 1.764816 2.339257 1.813044 1.982539 1.684514 1.945099 1.817667 2.166615 2.108774 2.301099 2.215634 2.154019 2.301149 1.766352 2.359097 2.449397 2.360377 2.358008 2.096755 1.980184 2.516069 2.525053 2.408211 2.002884 1.768290 2.390041 2.117223 2.185873 2.248627 2.162814 2.597962 2.308866 2.155216 1.935224 2.188159 2.091555 2.268784 2.383358 2.390404 2.335283 2.255164 2.518889 2.341228 2.566166 2.427958 2.558792 2.583056 2.943631 2.651884 2.635519 2.530829 2.643793 2.802130 2.742801 2.894979 2.847694 2.870029 2.867028 2.811664 2.757353 2.921457 2.874670 2.876950 2.882547 2.986305 2.947538 2.995551 2.837209 2.856738 2.884235 2.853732 2.772565 2.778786 2.984157 2.913664 2.785834 2.877784 2.957212 2.876710 2.969151 2.937944 3.113496 2.881707 2.883445 2.916595 2.790735 2.860674 2.807839 3.052676 2.972154 3.043609 3.366453 3.554103 4.939289 5.177999 4.936410 5.421842 57.417832 57.411823 57.410290 57.409788 57.414472 57.406507 57.405464 57.396028 57.406368 57.394620 57.401167 57.394299 57.393539 57.390656 57.397070 57.387829 57.397040 57.392018 57.399446 105.847637 105.845328 105.837600 105.843059 1.030558435525D+03 PT7534.300S 2017-08-30T19:31:26.000+02:00 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 O O O O 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 -0.192610 -0.418202 -0.187546 -0.207118 0.246564 -0.437021 -0.151879 -0.172680 -0.248202 -0.178330 0.017566 -0.576516 -0.628545 0.143655 0.164570 -0.626404 0.535168 -0.808196 0.460494 -0.560793 -0.557993 0.035210 -0.837954 0.295873 0.263989 0.279735 0.296789 0.259789 0.227795 0.242453 0.254543 0.247803 0.230357 0.280603 0.225665 0.238303 0.246607 0.353356 0.268515 0.257857 0.242198 0.240648 0.233888 0.00000 -9.98464 -9.97789 -9.97136 -9.95288 -9.94375 -9.94201 -9.94106 -9.94052 -9.93898 -9.93880 -9.93765 -9.92624 -9.91924 -9.91708 -9.91487 -9.91446 -9.91148 -9.90811 -1.01921 -0.95792 -0.94042 -0.91516 -0.82922 -0.78364 -0.76517 -0.74636 -0.72285 -0.70062 -0.68247 -0.65992 -0.64711 -0.64379 -0.60761 -0.58522 -0.57145 -0.55786 -0.55406 -0.54332 -0.50539 -0.48943 -0.47805 -0.47186 -0.46602 -0.44823 -0.43738 -0.42509 -0.41499 -0.40721 -0.40461 -0.40268 -0.39241 -0.38823 -0.38691 -0.38172 -0.37393 -0.36747 -0.36048 -0.35730 -0.35368 -0.35121 -0.34931 -0.34133 -0.34040 -0.33181 -0.32555 -0.32131 -0.31331 -0.30739 -0.30459 -0.29506 -0.28905 -0.27874 -0.26591 -0.24930 -0.23840 -0.23335 -0.20075 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 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 1.13247 0.85916 0.95493 0.91224 1.23429 1.06810 1.09250 0.44404 0.22116 0.30141 1.13236 0.85942 0.94656 0.91496 1.10176 1.33791 0.99688 0.39609 0.53177 0.21642 1.13253 0.85912 0.97795 0.85963 1.01699 1.24517 1.11291 0.35362 0.40209 0.23508 1.13255 0.85916 0.97344 0.87727 1.08134 1.29078 0.98569 0.26522 0.42733 0.37646 1.17433 0.81383 0.71974 0.55603 0.86466 0.88380 0.84518 -0.03851 0.00189 -0.05390 1.17428 0.81387 0.71401 0.65880 0.86424 0.87432 0.89745 0.06210 0.12399 0.22335 1.17429 0.81400 0.71829 0.60353 0.86807 0.85912 0.90421 0.05064 0.00755 0.13893 1.17435 0.81397 0.72019 0.61242 0.85941 0.85917 0.88956 0.05611 0.05119 0.08284 1.17450 0.81383 0.74696 0.62201 0.89646 0.93568 0.70057 0.10334 0.22440 0.04213 1.17445 0.81395 0.73842 0.57538 0.77877 0.88079 0.88182 0.06927 0.05232 0.20220 1.17438 0.81360 0.74910 0.50045 0.87787 0.92034 0.78732 0.06032 -0.04614 0.13844 1.17425 0.81413 0.71705 0.69683 0.87621 0.86590 0.92894 0.14136 0.12356 0.22780 1.17425 0.81410 0.71967 0.70082 0.85121 0.90441 0.92467 0.12537 0.16788 0.22738 1.17463 0.81376 0.79693 0.27101 0.72114 0.79357 0.91833 0.16673 0.09972 0.09365 1.17442 0.81367 0.75417 0.47541 0.89623 0.90567 0.76895 -0.05693 -0.06800 0.16469 1.17423 0.81413 0.71826 0.69153 0.85734 0.89243 0.93191 0.12898 0.17289 0.21821 1.17442 0.81378 0.75767 0.40907 0.93052 0.88006 0.75891 -0.17389 -0.15434 0.13693 1.17422 0.81428 0.72275 0.72873 0.92615 0.91990 0.86988 0.24471 0.24040 0.15786 1.17443 0.81383 0.75789 0.40612 0.90789 0.90856 0.75039 -0.22535 -0.11121 0.18221 1.17442 0.81385 0.75324 0.62068 0.92033 0.91983 0.76053 0.06092 0.24816 0.23475 1.17445 0.81384 0.75800 0.59781 0.93511 0.91051 0.74360 0.15716 0.20705 0.23725 1.17455 0.81387 0.78463 0.35041 0.87013 0.91128 0.71725 0.03641 0.05648 0.18281 1.17419 0.81426 0.72287 0.75076 0.94024 0.86927 0.92266 0.25152 0.15475 0.21552 0.51486 0.20563 0.51687 0.22891 0.51181 0.22051 0.51504 0.19250 0.51759 0.23589 0.51505 0.26152 0.51117 0.24911 0.50993 0.24032 0.51256 0.25053 0.51244 0.25614 0.50607 0.21319 0.51234 0.26510 0.51211 0.25006 0.50883 0.24803 0.48268 0.16063 0.50994 0.23960 0.51042 0.24879 0.51159 0.24271 0.50752 0.25877 0.50861 0.26597 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 O O O O 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 -0.220292 -0.434118 -0.195105 -0.269232 0.232949 -0.406423 -0.138616 -0.119222 -0.259878 -0.167368 0.024312 -0.566025 -0.609767 0.150514 0.171701 -0.599930 0.466847 -0.798878 0.435242 -0.506718 -0.534779 0.102190 -0.816055 0.279507 0.254213 0.267680 0.292457 0.246524 0.223434 0.239719 0.249753 0.236906 0.231424 0.280737 0.222556 0.237829 0.243143 0.356688 0.250457 0.240792 0.245703 0.233710 0.225420 0.00000 -1.69602599e+00 8.18016895e-01 -1.58739853e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3109 2.0792 -4.0348 6.2599 -173.7674 -121.9276 -140.5188 18.4144 6.7510 -0.6191 -28.3628 23.4770 4.8858 18.4144 6.7510 -0.6191 -116.5398 14.3289 -51.4035 6.6251 54.6007 4.1609 -1.0301 10.4612 -6.4479 -3.5740 -7236.1401 -2015.7258 -914.4239 466.2541 -167.7328 -37.5667 30.8709 -111.8833 53.0986 -1329.5224 -1043.4950 -491.5966 35.3104 -31.0564 -43.9912 0 -1035.5750325 4.546E-9 2.426E-5 -21.0870444,17.4545828,3.6324616,13.6906474,5.0192018,-0.4603166 C01 [X(C19H20O4)] -1.696026 0.8180169 -1.5873985 @ 0.000002289 0.000006013 -0.000018117 -0.000005255 -0.000015628 0.000036356 0.000026320 -0.000011574 0.000014652 0.000023308 -0.000008666 0.000036479 0.000019487 0.000016161 0.000078185 0.000033637 0.000038505 -0.000050688 0.000063899 -0.000011779 0.000004366 -0.000036525 0.000011823 0.000014543 -0.000006186 0.000010620 0.000042329 0.000010482 -0.000020923 -0.000045580 0.000007128 0.000039227 0.000042023 0.000015628 -0.000026441 -0.000007090 -0.000024343 -0.000049518 0.000054847 -0.000068204 -0.000009350 -0.000053669 -0.000023877 -0.000024340 -0.000038672 0.000018413 0.000041538 -0.000015508 -0.000031251 -0.000047108 0.000023319 -0.000005441 -0.000001889 0.000008816 -0.000008160 0.000046027 0.000017628 0.000030464 -0.000017218 -0.000018511 0.000025791 -0.000022587 0.000023848 -0.000054567 0.000020313 -0.000075545 0.000015755 -0.000016128 -0.000002781 -0.000003351 0.000003927 0.000006038 -0.000016673 0.000011299 -0.000005391 0.000000089 0.000009856 -0.000007035 0.000008914 -0.000009524 -0.000007140 0.000012761 0.000002724 -0.000003000 -0.000002431 0.000005576 0.000007831 0.000007926 0.000011383 -0.000006378 0.000000900 0.000020139 -0.000040829 0.000017763 -0.000015118 -0.000023653 -0.000008685 0.000005613 0.000013341 -0.000008791 -0.000006610 0.000011073 -0.000005062 -0.000002099 -0.000002269 -0.000004181 0.000011547 -0.000001491 0.000006328 -0.000002215 -0.000004328 -0.000007341 0.000008797 -0.000009989 -0.000015566 -0.000004765 0.000003918 -0.000006990 0.000012202 0.000004596 -0.000007762 0.000000837 -0.000005663 0.000005304 -0.000006516 -0.000004397 -0.000001945 -0.000004135 0.000003536 292.2008999999998 AuxInfo=1/0/N:23,18,16,12,21,20,13,19,8,17,22,15,7,11,6,10,9,14,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.3,12.3,14.3,18.3,20.1,22.1/rA:43OOO1O1CCCCCCC3CCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7;s2s8s9;s6;s5;s7;s1s3s5;s11s13;s12;s11s16;s8;s15;s17;s19;s4s20s21;s19;s6;s7;s8;s9;s10;s12;s12;s13;s13;s16;s16;s18;s18;s18;s2;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000156103 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:23,18,16,12,21,20,13,19,8,17,22,15,7,11,6,10,9,14,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.3,12.3,14.3,18.3,20.1,22.1/rA:43OOO1O1CCCCCCC3CCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7;s2s8s9;s6;s5;s7;s1s3s5;s11s13;s12;s11s16;s8;s15;s17;s19;s4s20s21;s19;s6;s7;s8;s9;s10;s12;s12;s13;s13;s16;s16;s18;s18;s18;s2;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15310.inp" -scrdir="/scratch/" chk=000156103-Freq.chk nprocshared=12 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 000156103 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000698 0.000142 0.040534 0.009007 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.780677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2042.5396238041 270 632 270 83 83 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:23,18,16,12,21,20,13,19,8,17,22,15,7,11,6,10,9,14,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.3,12.3,14.3,18.3,20.1,22.1/rA:43OOO1O1CCCCCCC3CCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7;s2s8s9;s6;s5;s7;s1s3s5;s11s13;s12;s11s16;s8;s15;s17;s19;s4s20s21;s19;s6;s7;s8;s9;s10;s12;s12;s13;s13;s16;s16;s18;s18;s18;s2;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.921816 0.000000 2.302298 4.336478 0.000000 7.448227 9.950224 6.894792 0.000000 2.461843 3.634716 2.503036 6.656100 0.000000 2.849563 4.343339 3.540345 5.857006 1.558950 0.000000 2.500308 3.839179 4.132578 6.703383 2.583946 1.556275 0.000000 2.900171 2.531511 3.460060 8.162510 1.578672 2.572310 3.010724 0.000000 1.508642 2.479847 3.601213 7.815846 2.601638 2.493199 1.540573 2.551024 0.000000 2.446856 1.466702 3.975629 8.750605 2.560505 2.985295 2.544600 1.573323 1.545264 0.000000 3.401294 5.587562 3.634433 4.414465 2.552932 1.524908 2.455870 3.935919 3.491155 4.341441 0.000000 3.817588 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7.166040 3.579149 2.487845 2.922256 2.569795 0.000000 4.607294 5.351419 4.008030 6.460883 2.155341 2.730443 4.179216 2.841530 4.613239 4.263808 3.364842 1.106385 5.195821 3.491284 4.716518 2.184803 3.089223 2.759225 5.900324 4.237261 6.159147 5.542912 7.237531 2.435318 4.550310 3.255655 5.712477 4.708901 0.000000 4.175686 5.009936 2.862007 7.024892 2.189372 3.476667 4.752581 2.884571 4.685376 4.316892 3.965442 1.105947 5.724930 2.825239 5.258084 2.173755 3.535063 3.445847 6.382711 4.661515 6.650906 6.068610 7.660843 3.701394 5.380695 2.720424 5.741885 5.079428 1.782701 0.000000 2.868690 5.040285 4.569825 6.468094 4.166171 3.267461 2.215595 4.876700 2.652954 4.174436 3.134486 5.387511 1.107988 3.751047 2.177680 5.384982 4.442553 5.882519 2.903590 5.211422 4.259796 5.245153 2.839389 4.123359 2.935301 5.631639 2.587555 4.566428 5.923038 6.170197 0.000000 4.123114 5.774012 5.740212 6.261324 4.598508 3.241027 2.215603 5.220658 3.381500 4.623821 3.188853 5.687068 1.107011 4.757023 2.195580 5.710064 4.587159 5.797326 2.908004 5.270384 4.193254 5.141488 2.915201 3.659570 2.342571 6.190156 3.450999 4.656119 5.911146 6.647003 1.773159 0.000000 5.425480 7.067396 4.098341 4.799770 3.503102 3.824032 5.337453 4.792888 5.908858 6.047455 3.403005 2.181201 5.769543 4.148224 4.700435 1.105318 2.176924 5.109628 5.393909 2.666269 5.143487 4.122568 6.883298 3.860269 5.994831 5.059960 6.956711 6.685174 2.403732 2.598903 6.390523 6.556790 0.000000 4.244015 6.253405 2.543043 5.109203 2.989569 3.607764 4.877142 4.411501 5.110305 5.445854 3.110415 2.163007 5.205383 2.947260 4.234949 1.107328 2.128253 5.243383 4.926463 2.835583 4.883644 4.205322 6.270515 4.129099 5.769396 4.520128 6.069759 6.298672 3.053899 2.356834 5.544164 6.175970 1.773161 0.000000 4.619308 4.114606 5.349106 8.215947 2.906525 2.883345 3.369057 2.213581 3.726322 2.896119 4.304352 3.462848 4.809319 4.289689 5.159947 4.711961 4.959843 1.105779 6.567208 6.223350 7.294370 7.165868 7.523478 2.266952 3.024706 3.098771 4.591366 2.612188 2.923308 4.048078 5.582679 5.182841 5.200269 5.511993 0.000000 5.019201 4.413949 5.031323 8.571103 2.933613 3.660423 4.549055 2.209252 4.592533 3.548847 4.913134 2.871337 5.972996 4.277396 6.048454 4.337382 5.123919 1.103324 7.425370 6.381814 7.969977 7.582734 8.550416 3.224580 4.533312 2.495076 5.565315 3.654468 2.271622 3.007439 6.646584 6.560763 4.645620 5.022363 1.788143 0.000000 4.916933 3.388480 5.586329 9.704758 3.565904 4.142038 4.422740 2.174333 4.143079 2.761674 5.624057 4.166087 5.974271 4.648661 6.482892 5.655498 6.213636 1.104924 7.932649 7.551539 8.727685 8.612274 8.814825 3.845228 4.161767 2.491778 4.875109 2.488378 3.812159 4.318251 6.524563 6.450613 6.171700 6.243752 1.783468 1.779404 0.000000 2.478837 0.993354 3.696365 9.755409 3.595695 4.461954 4.049144 2.813497 2.580910 2.015258 5.518978 4.863741 5.140468 3.052289 5.900431 5.929047 6.298817 4.096435 7.161021 7.599953 8.192259 8.496017 7.638180 5.153353 4.487727 2.551637 2.762891 2.859992 5.452841 4.823565 4.938718 5.943506 6.896320 5.866973 4.727785 4.837231 4.098937 0.000000 6.206280 8.483597 5.098377 2.533632 4.950721 4.672284 5.919487 6.470347 6.762213 7.383234 3.480502 4.136115 5.705417 5.220307 4.254374 2.628671 2.129068 6.950513 4.263284 1.100147 3.470859 2.142801 5.724890 4.861838 6.659359 6.908758 7.649128 8.009936 4.457627 4.745333 6.253012 6.357508 2.393634 2.843628 6.801466 6.708300 8.050379 8.236808 0.000000 6.686077 9.359174 6.755209 2.507484 6.695237 5.669861 5.935891 8.112837 6.989962 8.247147 4.221365 6.838266 4.714282 6.561377 3.484143 5.704408 4.251112 8.807954 2.126956 3.469326 1.099456 2.135343 2.626449 6.101060 6.588009 8.833975 7.383290 8.704565 7.244310 7.709726 4.953963 4.872080 6.111461 5.840238 8.354306 9.065925 9.801875 9.138704 4.206783 0.000000 6.294968 8.867908 7.017619 4.698453 6.995546 5.872614 5.539777 8.186032 6.438100 7.889307 4.724361 7.598899 4.026000 6.651362 3.473256 6.794881 5.349678 9.013152 2.179604 5.066515 2.578430 4.042437 1.101569 6.459412 6.117350 8.951808 6.499102 8.263885 8.075745 8.481840 3.912209 3.953976 7.468194 6.889841 8.534880 9.520229 9.865650 8.668182 5.998611 2.230976 0.000000 4.800788 7.342740 5.830751 5.601133 5.968380 5.009083 4.402858 7.011610 4.999192 6.518959 4.139879 6.838120 2.919202 5.405116 2.840701 6.296646 5.038102 8.012481 2.181301 5.186614 3.244514 4.619562 1.106717 5.797076 5.092438 7.710143 4.926870 6.961365 7.434540 7.639101 2.414178 3.103292 7.167458 6.299465 7.660106 8.631559 8.773697 7.093028 6.189820 3.427867 1.786133 0.000000 5.596456 7.803956 6.805996 5.480945 6.290370 4.992582 4.340125 7.244830 5.350148 6.763671 4.211430 7.126749 2.814139 6.146346 2.840073 6.652174 5.239965 7.947776 2.188895 5.346517 3.228607 4.606167 1.106677 5.488149 4.698829 8.123196 5.323812 6.956179 7.478351 8.081477 2.856595 2.385419 7.409099 6.936938 7.366749 8.585534 8.702968 7.771773 6.409898 3.378395 1.785462 1.777919 0.000000 C19H20O4 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 0 292.2008999999998 AuxInfo=1/0/N:23,18,16,12,21,20,13,19,8,17,22,15,7,11,6,10,9,14,5,4,2,3,1/CRV:5.3,6.3,8.3,10.3,11.3,12.3,14.3,18.3,20.1,22.1/rA:43OOO1O1CCCCCCC3CCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7;s2s8s9;s6;s5;s7;s1s3s5;s11s13;s12;s11s16;s8;s15;s17;s19;s4s20s21;s19;s6;s7;s8;s9;s10;s12;s12;s13;s13;s16;s16;s18;s18;s18;s2;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5084378 0.2033307 0.1718027 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 14429 LenP2D= 46881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.25D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1035.13827917944 -1035.15286246822 -0.014583288778 -1034.91644269142 0.236419776802 -1033.86324026667 1.053202424749 -1033.86305009195 0.000190174721 -1034.00593300025 -0.142882908297 -1033.99154953797 0.014383462273 -1031.83260382638 2.158945711592 -1035.38516189912 -3.552558072738 -1035.47739394407 -0.092232044950 -1035.54676502621 -0.069371082143 -1035.57044256594 -0.023677539729 -1035.57420783756 -0.003765271618 -1035.57476258498 -0.000554747422 -1035.57495679943 -0.000194214451 -1035.57497533991 -0.000018540476 -1035.57498336626 -0.000008026353 -1035.57498459773 -0.000001231472 -1035.57498470696 -0.000000109227 -1035.57498471556 -0.000000008597 -1035.57498471690 -0.000000001343 -1035.57498471719 -0.000000000293 -1035.57498471722 -0.000000000030 -1035.57498472 23 1.030558731555e+03 -6.498864397963e+03 2.390191057887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679443169. IVT= 242644 IEndB= 242644 NGot= 2818572288 MDV= 2149080240 LenX= 2149080240 LenY= 2149006899 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213174. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 6.41D+02 1.78D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 3.98D+02 4.06D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 8.05D-01 6.81D-02. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 5.01D-04 1.92D-03. 88 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 5.94D-08 1.84D-05. 8 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 7.08D-12 2.96D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 3.63D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 615 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.781 -6.843 219.115 9.579 -4.776 144.889 514.617 -56.185 445.293 18.509 -20.382 276.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5038.700S 2017-08-30T19:38:30.000+02:00 -18.81980 -18.77602 -18.77494 -18.72314 -10.03930 -9.98464 -9.97790 -9.97136 -9.95287 -9.94374 -9.94200 -9.94106 -9.94052 -9.93898 -9.93880 -9.93765 -9.92624 -9.91922 -9.91708 -9.91486 -9.91444 -9.91149 -9.90811 -1.01920 -0.95792 -0.94042 -0.91515 -0.82922 -0.78364 -0.76516 -0.74636 -0.72285 -0.70062 -0.68247 -0.65992 -0.64711 -0.64379 -0.60760 -0.58522 -0.57144 -0.55786 -0.55406 -0.54331 -0.50539 -0.48942 -0.47805 -0.47186 -0.46602 -0.44823 -0.43738 -0.42509 -0.41499 -0.40721 -0.40461 -0.40268 -0.39240 -0.38823 -0.38691 -0.38172 -0.37393 -0.36747 -0.36048 -0.35730 -0.35368 -0.35121 -0.34931 -0.34133 -0.34040 -0.33181 -0.32555 -0.32131 -0.31331 -0.30739 -0.30459 -0.29506 -0.28905 -0.27874 -0.26591 -0.24929 -0.23839 -0.23334 -0.20075 -0.18286 -0.10187 -0.08293 -0.06351 0.01125 0.02989 0.04494 0.04859 0.05840 0.06121 0.06532 0.07192 0.07784 0.08654 0.09232 0.10381 0.10570 0.10627 0.11207 0.11664 0.11991 0.12201 0.12802 0.13156 0.13604 0.14185 0.14615 0.15266 0.16004 0.16167 0.17122 0.17181 0.17402 0.17955 0.18696 0.19332 0.19872 0.20598 0.21170 0.21350 0.21562 0.22268 0.22456 0.23636 0.24964 0.25200 0.25280 0.26212 0.26448 0.27350 0.27773 0.28336 0.29086 0.29932 0.30289 0.30619 0.31419 0.31728 0.32382 0.32823 0.33331 0.34284 0.34734 0.35630 0.36200 0.36468 0.36755 0.37855 0.37979 0.38298 0.38907 0.40180 0.40347 0.41042 0.41387 0.42269 0.43074 0.43798 0.43960 0.45885 0.45954 0.46354 0.47674 0.48300 0.48585 0.49541 0.49831 0.51283 0.52110 0.52565 0.53167 0.53965 0.54479 0.55962 0.57175 0.58370 0.58992 0.59932 0.61578 0.62523 0.63916 0.65731 0.66735 0.67427 0.69391 0.72862 0.73432 0.74522 0.75583 0.77518 0.78097 0.78873 0.79602 0.82894 0.83375 0.85792 0.86000 0.87503 0.88237 0.89227 0.90317 0.92535 0.93373 0.93725 0.93904 0.94723 0.96458 0.97217 0.99819 1.00377 1.00748 1.02547 1.03562 1.04229 1.04763 1.05737 1.06708 1.07941 1.08440 1.09402 1.10866 1.11146 1.14911 1.15026 1.17292 1.18804 1.19561 1.20747 1.22906 1.23529 1.24524 1.27486 1.28808 1.31173 1.33858 1.34598 1.36145 1.40245 1.50060 1.54896 1.62028 1.68555 1.71703 1.76189 1.83242 22.29956 22.42529 22.49711 22.53694 22.54994 22.55554 22.58928 22.59887 22.61829 22.62482 22.64581 22.66105 22.66796 22.68948 22.70244 22.71373 22.72868 22.75241 22.78993 41.50831 41.53479 41.56813 41.58166 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 O O O O 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 -0.220237 -0.434123 -0.195085 -0.269242 0.234147 -0.406968 -0.138683 -0.119749 -0.259932 -0.167332 0.024337 -0.566350 -0.609661 0.150513 0.171634 -0.599602 0.466870 -0.798911 0.435284 -0.506689 -0.534746 0.102136 -0.816029 0.279541 0.254213 0.267741 0.292458 0.246502 0.223368 0.239719 0.249714 0.236910 0.231371 0.280648 0.222579 0.237802 0.243165 0.356689 0.250429 0.240792 0.245698 0.233683 0.225396 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 C C C C C C C C C C C C C C C C C C C -0.220237 -0.077434 -0.195085 -0.269242 0.234147 -0.127427 0.115530 0.147992 0.032526 0.079170 0.024337 -0.103263 -0.123037 0.150513 0.171634 -0.087583 0.466870 -0.095364 0.435284 -0.256260 -0.293954 0.102136 -0.111252 0.00000 -1.75586104e+00 9.69195027e-01 -1.43017925e+00 2.66781312e+02 -6.84338079e+00 2.19115034e+02 9.57882854e+00 -4.77594941e+00 1.44888712e+02 -9.8997 -8.2797 -4.0256 -0.0005 0.0003 0.0004 31.8369 52.9924 66.9378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7768 52.9171 66.9280 109.3384 122.4191 147.9784 156.2363 182.7992 195.1735 208.1338 219.9563 232.5307 243.5445 259.8315 270.9124 297.7936 318.7685 334.3373 354.8967 364.1485 385.0159 396.7399 426.0850 432.4883 442.9969 462.6441 493.8799 504.7301 526.8611 552.4635 582.6026 594.5828 616.5769 624.9062 644.1488 658.2860 665.8303 698.8373 737.3264 792.1111 811.6963 827.3572 830.0866 860.5145 881.8074 894.5261 900.1246 917.7730 926.0152 946.4041 961.3936 972.9397 982.4086 999.8992 1013.5152 1019.4983 1038.5964 1047.0087 1053.2563 1071.6880 1076.9137 1085.7702 1103.6232 1117.3679 1137.4935 1146.8711 1172.1451 1182.4703 1189.5572 1196.6780 1210.9392 1219.1372 1231.2281 1240.6126 1258.4150 1278.6391 1282.2053 1298.4264 1301.3032 1306.9726 1317.1951 1321.0897 1323.0295 1332.5724 1342.4276 1346.8858 1361.4540 1375.9957 1395.1359 1398.7776 1423.1272 1451.8618 1455.7186 1461.4511 1468.3581 1469.5339 1476.9818 1486.7522 1500.7100 1549.1838 1598.6694 1613.7977 1675.9476 2974.4894 2974.9405 2977.5210 2985.8893 2990.6592 2991.3050 2994.6148 3012.5564 3030.2123 3044.5862 3046.7317 3049.9401 3058.5123 3075.3043 3081.2091 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