Gaussian 09 GINC-KIMIK2111 CBGUSER 000120873 EM64L-G09RevD.01 28-Aug-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 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,7,18,20,19,21,5,6,14,16,15,17,3,4,10,8,12,13,9,11,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,21.3/rA:48ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s10;s11;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17227.inp" -scrdir="/scratch/" chk=000120873.chk nprocshared=8 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 000120873 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 16 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 9 38 3 4 8 5 24 25 6 26 27 7 28 29 7 30 31 32 33 9 34 35 10 36 11 37 12 13 14 16 15 17 18 39 19 40 20 41 21 42 22 43 23 44 22 45 23 46 47 48 1.4287 0.9725 1.4697 1.4696 1.4626 1.5297 1.0922 1.0979 1.5295 1.0981 1.0968 1.5243 1.0976 1.096 1.5246 1.0959 1.0973 1.0969 1.0955 1.5319 1.0983 1.0984 1.5083 1.0888 1.3518 1.0913 1.486 1.4803 1.3795 1.3794 1.3824 1.3822 1.3948 1.0863 1.3948 1.0865 1.3949 1.0864 1.395 1.0865 1.3947 1.0861 1.3946 1.0862 1.3951 1.086 1.3949 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 7 7 30 5 5 5 6 6 32 2 2 2 9 9 34 1 1 1 8 8 10 9 9 11 10 10 12 11 11 14 11 11 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 38 4 8 8 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 6 32 33 32 33 33 9 34 35 34 35 35 8 10 36 10 36 36 11 37 37 12 13 13 14 16 16 15 17 17 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 107.3454 111.1884 110.475 110.471 111.1489 112.5225 111.0221 104.556 109.727 107.611 111.146 110.8391 109.8505 109.567 108.0324 107.288 111.3182 109.614 109.7882 109.4347 109.6287 106.9557 111.3356 109.7407 109.5555 109.7066 109.4527 106.9475 110.4567 109.5031 110.1063 109.4953 110.0954 107.1194 110.493 111.1637 108.5027 110.3586 108.6566 107.5671 109.4874 107.1529 107.4168 110.5656 112.9909 109.0146 127.8717 114.0828 118.0168 117.5679 120.3716 122.0592 118.8602 118.8734 122.2663 119.0747 119.0784 121.8469 118.8723 121.7822 119.3455 119.0751 121.6159 119.3089 118.8617 121.7865 119.3518 119.065 121.6283 119.3066 119.9987 120.0103 119.9909 120.0076 119.9992 119.9931 119.9962 120.0078 119.996 120.0054 119.9994 119.9951 120.0048 120.0053 119.9899 120.0 120.0108 119.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 2 2 2 34 34 34 35 35 35 1 1 8 8 36 36 9 9 37 37 10 10 13 13 10 10 12 12 11 11 16 16 11 11 14 14 11 11 17 17 11 11 15 15 12 12 39 39 13 13 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 8 10 36 5 24 25 5 24 25 6 26 27 6 26 27 9 34 35 9 34 35 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 5 32 33 5 32 33 5 32 33 1 10 36 1 10 36 1 10 36 11 37 11 37 11 37 12 13 12 13 14 16 14 16 15 17 15 17 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 48 58.1792 178.1258 -64.8617 -58.9684 -175.8497 63.4698 177.9984 61.1171 -59.5634 58.9557 -63.148 178.4612 -178.0089 59.8875 -58.5033 -61.7625 61.1225 179.2121 174.7879 -62.3271 55.7625 55.8199 -65.3946 177.3963 177.4733 56.2588 -60.9503 -67.3643 171.4212 54.212 -55.8021 -177.456 65.4069 67.0371 -54.6167 -171.7538 -176.3865 61.9596 -55.1775 -52.3274 68.3359 -174.1347 68.9918 -170.3449 -52.8155 -173.9966 -53.3333 64.1961 52.3265 -68.3415 174.1402 174.0001 53.3322 -64.1861 -68.9426 170.3895 52.8712 -61.584 -179.4177 58.089 175.0632 57.2295 -65.2638 57.348 -60.4857 177.0209 116.8705 -61.1245 -123.8747 58.1303 0.9135 -177.0815 -178.2264 2.182 -0.2999 -179.8915 -89.5835 90.422 90.0007 -89.9938 -90.435 89.5677 89.9922 -90.005 -179.986 0.0548 0.0083 -179.9509 179.9885 -0.0571 -0.0058 179.9486 -179.9829 0.1108 0.0143 -179.8921 179.9847 -0.1286 -0.0124 179.8742 -0.0068 -179.9916 179.9533 -0.0314 -0.0151 -179.9664 179.8935 -0.0579 0.0019 179.985 -179.9536 0.0294 0.0113 179.9539 -179.8779 0.0646 0.0032 -179.9947 179.9879 -0.01 0.0144 -179.9691 179.9658 -0.0177 -0.0007 179.9972 -179.9837 0.0142 -0.0125 179.971 -179.9551 0.0284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15207 LenP2D= 47194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.25D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00448 0.00568 0.00635 0.00664 0.00771 0.01041 0.01303 0.01620 0.01703 0.01929 0.01979 0.02097 0.02156 0.02157 0.02157 0.02158 0.02160 0.02163 0.02166 0.02183 0.02206 0.02233 0.02247 0.02286 0.02301 0.02320 0.02327 0.02404 0.02502 0.02746 0.03078 0.04083 0.04388 0.04512 0.04836 0.04927 0.04978 0.05071 0.05470 0.05745 0.05848 0.05923 0.06117 0.06260 0.06802 0.07970 0.08048 0.08069 0.08288 0.08659 0.08891 0.09118 0.09303 0.09414 0.12006 0.12359 0.12770 0.14642 0.15543 0.15762 0.15894 0.15995 0.15999 0.16000 0.16001 0.16002 0.16014 0.16033 0.16137 0.16299 0.16997 0.18698 0.19081 0.20787 0.21564 0.21917 0.21975 0.22007 0.22020 0.22639 0.22991 0.23729 0.24128 0.25113 0.25484 0.26857 0.28247 0.29131 0.29234 0.29599 0.31579 0.32085 0.33170 0.33659 0.33913 0.33939 0.33966 0.34000 0.34044 0.34083 0.34146 0.34169 0.34210 0.34348 0.34667 0.34705 0.34965 0.35002 0.35157 0.35219 0.35250 0.35260 0.35263 0.35265 0.35267 0.35273 0.35278 0.35432 0.35485 0.37696 0.39295 0.42311 0.42432 0.43123 0.43549 0.44292 0.45875 0.46318 0.46528 0.46577 0.47930 0.48039 0.48748 0.50356 0.51163 0.54637 0.67397 RFO step: Lambda=-1.21662218D-06. 1 2 3 0.00147904 0.00000113 0.00000000 0.00000175 0.00000161 0.00000161 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 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 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 2.79912 1.91661 2.81697 2.81324 2.81399 2.91341 2.08751 2.11543 2.91380 2.11585 2.08921 2.92182 2.09268 2.09145 2.92233 2.09161 2.09287 2.09747 2.09034 2.94099 2.10493 2.09100 2.84678 2.09824 2.59578 2.07735 2.83294 2.83051 2.68987 2.68907 2.69164 2.69045 2.66683 2.07123 2.66893 2.07225 2.66701 2.06986 2.66629 2.07099 2.67296 2.07129 2.67257 2.07122 2.67293 2.07100 2.67426 2.07120 2.07079 2.07125 1.78165 1.95123 1.96706 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2.09748 2.09034 2.94100 2.10495 2.09101 2.84678 2.09824 2.59580 2.07738 2.83289 2.83052 2.68989 2.68907 2.69165 2.69046 2.66685 2.07123 2.66894 2.07225 2.66701 2.06988 2.66630 2.07098 2.67297 2.07130 2.67257 2.07122 2.67294 2.07100 2.67426 2.07120 2.07079 2.07125 1.78185 1.95127 1.96710 1.98060 1.93949 1.89295 1.92248 1.92174 1.91194 1.87403 1.93610 1.93324 1.88717 1.90548 1.92481 1.87614 1.93527 1.89942 1.90692 1.91333 1.93220 1.87543 1.93541 1.90724 1.89891 1.93205 1.91211 1.87689 1.92293 1.90874 1.92867 1.90835 1.92780 1.86637 1.90353 1.97085 1.87823 1.92649 1.89538 1.88736 1.86539 1.91781 1.89909 1.95265 1.91377 1.91396 2.20414 2.01575 2.06279 2.08259 2.14248 2.05786 2.11174 2.11052 2.06079 2.11308 2.10219 2.06772 2.11232 2.08028 2.09023 2.10255 2.08065 2.09990 2.11083 2.08120 2.09102 2.11021 2.08232 2.09063 2.09865 2.09028 2.09418 2.10377 2.08485 2.09453 2.10025 2.08856 2.09438 2.09708 2.09053 2.09557 2.08337 2.09976 2.10002 2.08492 2.09981 2.09843 0.46384 2.58598 -1.60146 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0.00457 3.13803 -3.12807 0.00539 -0.00295 -3.13583 -3.14102 0.00928 0.00254 -3.13092 3.14097 0.00750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000020 0.008049 0.001479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.501274e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 9 38 3 4 8 5 24 25 6 26 27 7 28 29 7 30 31 32 33 9 34 35 10 36 11 37 12 13 14 16 15 17 18 39 19 40 20 41 21 42 22 43 23 44 22 45 23 46 47 48 1.4812 1.0142 1.4907 1.4887 1.4891 1.5417 1.1047 1.1194 1.5419 1.1197 1.1056 1.5462 1.1074 1.1067 1.5464 1.1068 1.1075 1.1099 1.1062 1.5563 1.1139 1.1065 1.5065 1.1103 1.3736 1.0993 1.4991 1.4978 1.4234 1.423 1.4244 1.4237 1.4112 1.096 1.4123 1.0966 1.4113 1.0953 1.4109 1.0959 1.4145 1.0961 1.4143 1.096 1.4145 1.0959 1.4152 1.096 1.0958 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 3 3 4 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 7 7 30 5 5 5 6 6 32 2 2 2 9 9 34 1 1 1 8 8 10 9 9 11 10 10 12 11 11 14 11 11 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 38 4 8 8 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 6 32 33 32 33 33 9 34 35 34 35 35 8 10 36 10 36 36 11 37 37 12 13 13 14 16 16 15 17 17 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 102.081 111.7972 112.7042 113.4721 111.1227 108.4565 110.1509 110.1088 109.5465 107.3756 110.9332 110.7651 108.1248 109.1749 110.2842 107.4953 110.8847 108.8289 109.2574 109.6248 110.7079 107.4538 110.8898 109.2756 108.8022 110.699 109.5551 107.5378 110.1743 109.3626 110.5059 109.3403 110.4553 106.9351 109.0706 112.9202 107.6058 110.3755 108.606 108.1373 106.8778 109.8789 108.8073 111.8834 109.6547 109.6598 126.2841 115.4957 118.191 119.3313 122.7545 117.9004 120.9916 120.9266 118.0741 121.07 120.4472 118.4721 121.0275 119.1924 119.7601 120.4671 119.212 120.3158 120.9416 119.2447 119.8058 120.9062 119.3064 119.7859 120.2439 119.7637 119.9879 120.537 119.453 120.008 120.3355 119.6659 119.9983 120.1541 119.7782 120.0674 119.3681 120.3079 120.3221 119.4572 120.3099 120.2313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 2 2 2 34 34 34 35 35 35 1 1 8 8 36 36 9 9 37 37 10 10 13 13 10 10 12 12 11 11 16 16 11 11 14 14 11 11 17 17 11 11 15 15 12 12 39 39 13 13 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 8 10 36 5 24 25 5 24 25 6 26 27 6 26 27 9 34 35 9 34 35 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 5 32 33 5 32 33 5 32 33 1 10 36 1 10 36 1 10 36 11 37 11 37 11 37 12 13 12 13 14 16 14 16 15 17 15 17 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 26.5052 148.098 -91.831 -58.2537 -179.4177 63.3352 172.5242 51.3602 -65.8869 58.4031 -63.0054 179.4518 -172.7788 65.8127 -51.7301 -79.8578 43.245 162.5045 151.7892 -85.108 34.1515 55.8583 -64.7995 178.1481 176.0478 55.39 -61.6624 -66.083 173.2593 56.2069 -56.295 -178.5893 64.2625 66.0429 -56.2514 -173.3997 -176.062 61.6438 -55.5045 -53.8182 66.3869 -176.1568 66.3668 -173.4281 -55.9718 -175.2594 -55.0543 62.4019 54.0703 -66.1483 176.4387 175.5321 55.3135 -62.0995 -66.0397 173.7418 56.3288 -42.0885 -162.4063 75.6931 -166.6971 72.9851 -48.9155 74.9161 -45.4017 -167.3023 96.1537 -81.8343 -145.2958 36.7162 -23.3982 158.6139 175.8164 -5.5685 -6.2442 172.371 -36.8625 142.106 144.4554 -36.5761 -41.9711 139.2377 136.6627 -42.1284 177.9824 -3.647 -1.0148 177.3558 -177.8779 1.0987 1.1199 -179.9034 -179.3672 -0.192 -0.5527 178.6225 179.7848 -0.6656 0.9627 -179.4877 0.3308 179.5614 -178.0306 1.2 -0.0503 179.4445 -179.2163 0.2784 -0.5432 179.252 -179.5142 0.281 -0.7682 179.4124 179.6844 -0.135 0.2746 179.7791 -178.9543 0.5503 0.2598 179.7974 -179.2321 0.3054 -0.1695 -179.674 -179.9641 0.5315 0.1461 -179.3918 179.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:22,23,7,18,20,19,21,5,6,14,16,15,17,3,4,10,8,12,13,9,11,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,21.3/rA:48ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s10;s11;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.878871 0.000000 3.491115 1.469733 0.000000 4.187483 1.469623 2.425133 0.000000 4.549407 2.474324 1.529670 2.900726 0.000000 5.120396 2.474023 2.900390 1.529469 2.504462 0.000000 5.519058 2.922659 2.521686 2.521961 1.524340 1.524559 0.000000 2.418291 1.462575 2.408960 2.408812 3.773205 3.772881 4.291409 0.000000 1.428731 2.460587 2.898335 3.768810 4.280564 4.931038 5.209448 1.531866 0.000000 2.363758 3.790062 4.277093 4.905724 5.729521 6.227902 6.592231 2.498975 1.508305 0.000000 3.454620 4.872836 5.062326 6.012695 6.532427 7.317079 7.500216 3.629731 2.570175 1.351816 0.000000 4.606087 6.142950 6.472132 7.160601 7.962648 8.549468 8.851222 4.785127 3.883628 2.427991 1.486047 0.000000 3.981043 5.121039 4.874738 6.352232 6.253498 7.498929 7.378220 4.150706 3.027794 2.458070 1.480273 2.595147 0.000000 5.590674 6.645891 7.010456 7.456972 8.537546 8.919478 9.265728 5.226217 4.672929 3.254083 2.467829 1.379466 3.415112 0.000000 4.188403 5.743409 5.361378 7.106244 6.564319 8.096546 7.861477 4.980651 3.629447 3.298701 2.467967 3.419615 1.382351 4.473909 0.000000 5.028064 7.044795 7.415532 8.141270 8.847812 9.483697 9.819320 5.742887 4.659594 3.260730 2.467954 1.379416 3.415207 2.416074 3.765440 0.000000 4.849503 5.246507 4.785505 6.310710 6.139754 7.427712 7.158053 4.374904 3.646619 3.292196 2.467917 3.419684 1.382238 3.765438 2.416171 4.473980 0.000000 6.770945 7.948413 8.383661 8.699238 9.910828 10.187618 10.604940 6.505065 5.972415 4.503782 3.746898 2.388830 4.669385 1.394800 5.581279 2.789909 5.031162 0.000000 5.207447 6.419633 5.733720 7.768071 6.754145 8.601285 8.122922 5.874771 4.633871 4.553880 3.746963 4.673558 2.393817 5.581200 1.394813 5.031149 2.789869 6.659456 0.000000 6.314437 8.284899 8.725293 9.292558 10.179407 10.685147 11.091971 6.927045 5.962041 4.508618 3.747011 2.388769 4.669516 2.789726 5.031308 1.394931 5.581336 2.416081 6.205808 0.000000 5.752569 5.979263 5.199289 7.047758 6.342301 7.974976 7.444297 5.370935 4.647360 4.549233 3.746988 4.673693 2.393739 5.031320 2.789684 5.581273 1.394979 6.205830 2.415854 6.659566 0.000000 7.081934 8.684017 9.152976 9.541906 10.657810 11.004262 11.447815 7.256048 6.521049 5.015263 4.244268 2.758221 5.183969 2.415779 5.813767 2.416159 5.813632 1.394720 6.930344 1.395063 6.930336 0.000000 5.906837 6.526351 5.658522 7.741343 6.647140 8.544244 7.923898 6.044214 5.067996 5.064048 4.244331 5.188199 2.764057 5.813786 2.415834 5.813654 2.416209 6.930417 1.394645 6.930393 1.394943 7.426010 0.000000 3.069982 2.140711 1.092159 3.392020 2.091041 3.875777 3.419799 2.705236 2.566291 3.942279 4.580533 6.050602 4.214635 6.752622 4.485098 6.885801 4.277873 8.132851 4.792806 8.243845 4.599436 8.793419 4.846582 0.000000 4.216687 2.126759 1.097870 2.721797 2.163081 3.329078 2.824719 2.673277 3.294871 4.441371 5.049729 6.410401 4.757460 6.768112 5.422588 7.492643 4.367175 8.143641 5.708845 8.755147 4.718003 9.041037 5.386858 1.767393 0.000000 4.838723 2.124539 2.716566 1.098055 3.323824 2.160999 2.820013 2.673004 4.119178 5.080681 6.049119 7.141078 6.332433 7.254746 7.232432 8.249391 6.073463 8.486836 7.842281 9.351392 6.788406 9.456919 7.641237 3.736924 2.551793 0.000000 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0.000000 3.950967 2.779672 2.169154 3.362448 1.107398 2.826754 2.183361 4.109803 4.389300 5.886660 6.826540 8.263415 6.737812 8.836653 5.969917 9.265241 7.779841 10.224514 6.397220 10.596773 8.106511 11.037077 7.480440 2.476477 3.094681 4.059030 4.173691 0.000000 5.162421 3.449942 2.174229 3.934956 1.106749 3.504134 2.196745 4.644852 5.137913 6.616430 7.476831 8.910024 7.297856 9.389249 6.695270 9.990449 8.107118 10.790434 6.983444 11.317504 8.339877 11.687260 7.817780 2.523283 2.486480 4.174124 4.976919 1.785059 0.000000 5.592600 3.446600 3.934517 2.174708 3.504246 1.106830 2.196932 4.653304 5.830396 6.997447 8.310423 9.425789 8.872921 9.466430 8.538115 10.653922 10.028189 10.682462 9.406348 11.747359 10.771081 11.767150 10.491574 4.975294 4.176924 2.481567 2.526754 3.847708 4.358984 0.000000 4.288113 2.770376 3.353203 2.169064 2.823032 1.107500 2.182777 4.108731 4.883106 6.143449 7.385837 8.599555 7.802106 8.880141 7.260945 9.700258 9.039525 10.148334 8.069739 10.872633 9.695803 11.082335 9.262261 4.162931 4.052546 3.091581 2.480168 2.663090 3.845599 1.786166 0.000000 5.873211 3.377476 2.834269 2.832374 2.181862 2.181813 1.109936 4.635964 5.753365 7.100392 8.236516 9.501116 8.491260 9.643879 8.150946 10.754315 9.410985 10.963427 8.770577 11.951993 9.945558 12.054289 9.652583 3.846192 2.674041 2.665364 3.846464 3.095300 2.498344 2.499760 3.094969 0.000000 5.940053 3.942727 3.506112 3.506279 2.193728 2.193323 1.106158 5.408957 6.244065 7.679807 8.802833 10.144495 8.943186 10.462731 8.339172 11.284549 9.974746 11.806017 8.853888 12.539915 10.402224 12.785396 9.885229 4.348318 3.852850 3.845737 4.351058 2.503523 2.560669 2.558110 2.504193 1.780677 0.000000 3.408344 2.179469 2.670117 3.001295 4.167233 4.392101 4.706883 1.113882 2.206796 2.910030 3.969163 5.007785 4.629983 4.997571 4.975279 6.366978 5.485199 6.318586 6.032458 7.449188 6.454954 7.436390 6.701287 2.807340 2.540425 2.914136 3.327329 4.661672 4.790328 5.127355 4.869234 4.719446 5.794329 0.000000 2.794271 2.106781 3.394971 2.536519 4.602372 3.991129 4.855531 1.106511 2.178377 2.664634 4.018612 4.910424 5.000398 4.847982 5.230861 6.218880 6.136758 6.084703 6.480197 7.224286 7.227741 7.174017 7.382776 3.708851 3.669842 2.864979 2.241110 4.827086 5.507485 4.618466 4.211878 5.114123 5.862165 1.797903 0.000000 2.118333 2.860993 2.982971 4.304204 4.258428 5.291838 5.393320 2.194854 1.110342 2.151220 2.728732 4.190555 2.709776 4.883147 2.611093 5.235409 3.760033 6.288974 3.601710 6.566044 4.501345 7.021661 4.442150 2.255365 3.499203 4.733737 4.638465 4.257543 4.759351 6.295770 5.333243 5.782881 6.295144 2.473834 3.089303 0.000000 2.949413 4.034347 5.066686 4.843364 6.379791 6.196150 6.970501 2.706449 2.214380 1.099288 2.126497 2.651802 3.500422 2.719373 4.125714 3.912571 4.613506 3.976696 5.522974 4.870320 5.895759 4.903585 6.281734 4.885951 5.417168 5.210550 4.476501 6.394793 7.180511 6.900934 6.197103 7.310784 7.941436 3.106997 2.370714 3.089898 0.000000 1.014227 1.945748 2.834899 3.031881 3.493830 3.654784 4.225739 2.271673 1.962534 3.200234 4.273774 5.573823 4.606900 6.151674 4.072960 6.553451 5.926959 7.475187 5.068877 7.808378 6.647314 8.219567 6.287239 2.786195 3.800286 3.962413 3.116482 3.104940 4.415416 4.634337 3.288269 4.972191 4.957807 3.306886 2.665034 2.522581 3.573809 0.000000 5.143585 5.849393 6.645967 6.576153 8.119591 8.059429 8.717642 4.366074 4.068014 2.766528 2.750505 2.179297 4.093568 1.096047 5.273088 3.434662 4.570613 2.174493 6.526365 3.914632 5.974100 3.440807 6.829891 6.402357 6.674245 6.613789 6.273174 8.321955 8.775056 8.682366 8.255528 8.834816 9.767794 4.175444 4.097482 4.547362 2.335296 5.774600 0.000000 2.339960 4.642271 4.930699 6.016659 5.788912 6.758471 6.986914 4.161537 2.640652 2.871264 2.751907 4.046148 2.180791 5.235904 1.096586 4.486971 3.440623 6.465915 2.181901 5.874846 3.924358 6.742339 3.448487 4.136178 5.715063 6.723899 6.114286 5.330916 6.302782 7.787414 6.413921 7.638827 7.684114 4.753545 4.699272 2.443014 3.801326 3.201031 5.389349 0.000000 5.496292 7.616988 8.149892 8.815446 9.354780 9.952562 10.412418 6.481348 5.143827 3.979959 2.748566 2.178892 2.741717 3.434782 3.547908 1.095325 2.916429 3.916283 4.314009 2.174472 3.820430 3.441484 4.437938 7.428482 8.610899 9.282306 8.625792 9.106692 9.885771 10.844384 9.744833 10.874730 11.270389 6.717151 6.605426 5.199134 4.405951 6.499167 4.341730 4.003427 0.000000 5.746076 7.047775 7.138521 8.344060 8.479386 9.542035 9.652117 5.881182 4.781556 3.957240 2.739845 2.800118 2.180713 3.669515 3.440834 2.982793 1.095923 4.491185 3.915351 3.950430 2.174413 4.617119 3.440707 6.315693 7.287720 8.534010 8.469616 8.514281 8.756272 10.470766 9.618837 9.872524 10.586330 5.654982 6.349494 4.348880 4.692623 6.567139 4.095047 4.346376 2.975922 0.000000 7.377585 8.270582 9.135793 8.870064 10.598260 10.362153 11.131733 6.802943 6.472935 5.055373 4.716965 3.456185 5.924191 2.174560 7.188875 3.916964 6.094661 1.096081 8.356196 3.437310 7.438894 2.179892 8.473672 8.895676 9.141064 8.874920 8.418630 10.772202 11.272525 10.891906 10.523487 11.232150 12.177520 6.626076 6.376677 6.963945 4.506361 8.074334 2.499471 7.382729 5.012285 5.361489 0.000000 4.536334 6.373417 6.127914 7.818065 6.678249 8.292595 8.114179 6.169019 4.776339 5.165724 4.714775 5.871177 3.450911 7.184678 2.172166 5.962038 3.915401 8.328720 1.096041 7.299502 3.438729 8.385990 2.179889 5.115181 6.869313 8.483133 8.149598 6.137514 6.825935 9.388013 7.937027 8.764282 8.636288 6.571371 6.926265 4.103445 6.191834 5.129757 7.435546 2.504803 5.171301 5.011301 9.313481 0.000000 7.632149 9.605729 10.282526 10.642002 11.573375 11.899740 12.506727 8.322946 7.199717 5.811039 4.714441 3.454280 5.079332 3.914901 6.034941 2.173460 4.964628 3.437294 6.764674 1.095927 5.838645 2.179859 6.686753 9.659736 10.637407 11.012408 10.298916 11.391683 12.157121 12.689077 11.734755 12.900756 13.416469 8.461825 8.221168 7.404958 5.858724 8.612245 5.010530 6.441187 2.498187 4.550619 4.346257 7.624013 0.000000 6.936395 8.286121 8.006532 9.717813 9.104216 10.678186 10.490787 7.433552 6.218962 5.838710 4.709363 5.095974 3.455262 6.137972 3.923868 4.937294 2.174419 6.909982 3.439007 5.869824 1.096031 6.799924 2.181325 6.990978 8.216856 9.972240 10.033316 9.037121 9.133994 11.704244 10.690614 10.759655 11.290566 7.244125 8.132468 5.454739 6.774414 7.692063 6.556408 5.020373 4.433635 2.499692 7.808971 4.347873 6.119989 0.000000 8.401236 9.885894 10.703693 10.677194 12.112413 12.086116 12.826864 8.463592 7.731173 6.228140 5.451913 3.953194 6.306738 3.444008 7.495760 3.444974 6.257262 2.183101 8.462957 2.183237 7.394610 1.095813 8.427337 10.276315 10.871207 10.855650 10.224120 12.111292 12.761813 12.721542 12.078890 13.067119 13.821314 8.439467 8.142153 8.112316 5.908095 9.267895 4.346453 7.806846 4.346898 5.550934 2.515328 9.402320 2.515637 7.637758 0.000000 6.482422 8.019516 7.586203 9.508185 8.328889 10.153266 9.827081 7.561778 6.228646 6.305618 5.446951 6.279568 3.949190 7.546391 3.447679 6.149944 3.443184 8.518260 2.183139 7.309723 2.183104 8.421899 1.096057 6.490844 8.045163 9.962752 9.912009 8.022990 8.276735 11.246199 9.985664 10.278178 10.435502 7.633996 8.377570 5.369821 7.365039 7.134414 7.903399 4.354197 5.355776 4.346338 9.498872 2.515579 7.501955 2.516157 9.345093 0.000000 0.3959581 0.1260326 0.1013345 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= 270 270 270 270 270 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 14906 LenP2D= 46117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.05D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 268 268 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.457035533949 -943.592366298706 -0.135330764758 -943.848042828260 -0.255676529554 -943.856198839866 -0.008156011605 -943.863377661294 -0.007178821428 -943.865232842563 -0.001855181269 -943.865305521840 -0.000072679278 -943.865311971722 -0.000006449882 -943.865274264616 0.000037707106 -943.865274706132 -0.000000441516 -943.865274667201 0.000000038931 -943.865274985447 -0.000000318246 -943.865274990210 -0.000000004763 -943.865274990585 -0.000000000375 -943.865274990581 0.000000000004 -943.865274990588 -0.000000000008 -943.865274991 16 9.404424781110e+02 -5.875856772689e+03 2.151142076649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189116. IVT= 257766 IEndB= 257766 NGot= 2818572288 MDV= 2044477053 LenX= 2044477053 LenY= 2044398212 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.87327884e-01 -4.12700520e-01 8.14165445e-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 8 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 -0.012748334 0.010073813 -0.026461600 -0.001023915 -0.001769664 -0.007588180 0.015756025 -0.008491504 -0.009372966 0.010203758 0.004520633 -0.010092655 0.003971623 -0.001052203 0.002258395 0.002876860 0.002372285 0.001026615 0.004117946 -0.001123205 -0.000135602 -0.003092678 -0.000627523 -0.004380448 -0.018471412 0.002792219 0.014326117 0.007268862 0.008366455 -0.003273314 0.014928316 0.010664599 -0.003678561 0.032334130 -0.022955773 -0.002923159 -0.011463124 0.031442347 -0.002676374 -0.008102414 0.007295589 0.021335798 -0.003587912 -0.013694005 -0.017255998 -0.016028571 0.001364541 -0.017984532 0.004984633 -0.008876247 0.019405185 -0.004149320 0.004909690 0.012222728 -0.000995731 -0.008177090 -0.010327026 -0.008720277 0.001685875 -0.009991094 0.003600851 -0.005341706 0.011727693 -0.012430798 0.005418769 0.001651532 0.002219009 -0.013585794 0.001713672 -0.010022683 0.000825666 -0.002572763 -0.003291454 -0.003662091 0.013722745 -0.002236887 -0.002613653 0.014502250 -0.005274849 0.005150595 -0.001739418 -0.000656208 0.001729667 -0.006383924 -0.000824458 -0.007562886 0.001031591 0.003480933 0.005353046 0.004402431 -0.000613079 0.002025467 -0.006261972 -0.000300289 -0.002048304 0.007964193 0.007210477 -0.001693578 -0.000883992 -0.005060019 -0.003438448 0.013118031 -0.001870944 0.004770100 -0.001850160 0.000826525 -0.010886189 0.009337843 -0.000706497 0.006202560 -0.001699928 0.019566375 0.001676176 -0.003404046 0.005607562 -0.001717738 0.002692456 -0.001072333 0.004932062 -0.003758800 0.004371786 -0.002328799 -0.003976013 -0.000228713 0.005742485 0.002927436 -0.002131665 0.002474758 0.006099191 -0.000476377 -0.004228255 -0.005227665 -0.004418282 0.000931140 -0.005194718 0.001823613 -0.002861798 0.005978536 -0.006126457 0.002731155 0.000930508 0.000976399 -0.006715241 0.000719964 0.032334130 0.008734547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -943.903206758381 -943.903310709271 -0.000103950890 -943.903344305298 -0.000033596028 -943.903341096197 0.000003209102 -943.903345792334 -0.000004696138 -943.903345819688 -0.000000027354 -943.903345862427 -0.000000042738 -943.903345875817 -0.000000013390 -943.903345875852 -0.000000000035 -943.903345875908 -0.000000000056 -943.903345876 10 9.388882823187e+02 -5.805612515277e+03 2.117019549422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189116. IVT= 257766 IEndB= 257766 NGot= 2818572288 MDV= 2044477053 LenX= 2044477053 LenY= 2044398212 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.728216 -14.005620 -9.939045 -9.925390 -9.924435 -9.923389 -9.912847 -9.912696 -9.909684 -9.903800 -9.903442 -9.902567 -9.901696 -9.901346 -9.900674 -9.899758 -9.898799 -9.898481 -9.896776 -9.896604 -9.896353 -9.893990 -9.892367 -0.901778 -0.846039 -0.782517 -0.766974 -0.729916 -0.723880 -0.686306 -0.678405 -0.671606 -0.666568 -0.665004 -0.635201 -0.589987 -0.568266 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O 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 -0.445574 -0.066157 -0.372501 -0.378866 -0.419164 -0.407094 -0.409379 -0.417835 -0.182403 -0.242728 0.056420 0.331983 0.318805 -0.401420 -0.401474 -0.395358 -0.417892 -0.237225 -0.237249 -0.235664 -0.238763 -0.247292 -0.251200 0.223170 0.186605 0.179169 0.223312 0.206308 0.198853 0.197615 0.210535 0.195190 0.218677 0.194663 0.242329 0.235519 0.260150 0.351708 0.242093 0.249469 0.248348 0.242432 0.230567 0.233016 0.231781 0.231669 0.232261 0.232591 0.00000 -9.92339 -9.91285 -9.91270 -9.90968 -9.90380 -9.90344 -9.90257 -9.90170 -9.90135 -9.90067 -9.89976 -9.89880 -9.89848 -9.89678 -9.89660 -9.89635 -9.89399 -9.89237 -0.90178 -0.84604 -0.78252 -0.76697 -0.72992 -0.72388 -0.68631 -0.67840 -0.67161 -0.66657 -0.66500 -0.63520 -0.58999 -0.56827 -0.55591 -0.54489 -0.53649 -0.53163 -0.51985 -0.49694 -0.48612 -0.46232 -0.45135 -0.43951 -0.42735 -0.42220 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6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13239 0.85941 0.94439 0.93381 1.07533 1.32504 1.02304 0.30464 0.53584 0.34301 1.15941 0.83089 0.82480 0.77383 0.90430 0.91703 1.18427 0.08953 0.06659 0.40682 1.17434 0.81420 0.73113 0.62954 0.89986 0.83403 0.89393 0.09500 0.11145 0.16457 1.17436 0.81420 0.73277 0.62520 0.85957 0.83929 0.92328 0.08182 0.12121 0.18876 1.17428 0.81423 0.72340 0.62746 0.85899 0.89010 0.91209 0.06399 0.14612 0.19103 1.17429 0.81423 0.72394 0.62294 0.87015 0.88749 0.90250 0.08631 0.13105 0.17762 1.17430 0.81429 0.72378 0.61577 0.88944 0.85586 0.90886 0.16495 0.06383 0.18632 1.17435 0.81411 0.73033 0.65293 0.79291 0.92150 0.91474 0.01730 0.16369 0.24719 1.17441 0.81395 0.73666 0.61446 0.88553 0.94012 0.73280 0.09522 0.14414 -0.00026 1.17440 0.81390 0.74915 0.54662 0.89997 0.92630 0.76863 0.01562 0.16532 0.26705 1.17439 0.81380 0.75457 0.43625 0.91541 0.89910 0.77343 -0.06581 -0.19233 0.22815 1.17438 0.81382 0.75153 0.48466 0.90381 0.86035 0.82859 -0.11081 -0.00995 0.01904 1.17436 0.81382 0.74852 0.50386 0.84042 0.89928 0.85682 0.07968 -0.09929 -0.05392 1.17439 0.81399 0.75157 0.55874 0.92609 0.85122 0.83220 0.15915 0.14887 0.19985 1.17440 0.81392 0.75311 0.58480 0.82013 0.93150 0.85722 0.22043 0.05918 0.19501 1.17439 0.81396 0.75250 0.56508 0.90442 0.87829 0.82593 0.04049 0.20591 0.23088 1.17439 0.81396 0.75175 0.56051 0.83012 0.92157 0.85706 0.21154 0.04768 0.22572 1.17441 0.81413 0.75410 0.52757 0.90651 0.86912 0.82914 -0.02747 0.19200 0.19443 1.17441 0.81412 0.75314 0.53584 0.82645 0.92055 0.85907 0.18468 0.02081 0.16631 1.17442 0.81413 0.75511 0.52335 0.92422 0.85771 0.82294 0.11855 0.07407 0.16338 1.17441 0.81414 0.75373 0.52770 0.82993 0.92118 0.85509 0.18610 0.03964 0.13597 1.17442 0.81416 0.75513 0.53616 0.92417 0.85957 0.81716 0.11801 0.11681 0.13189 1.17442 0.81415 0.75480 0.53936 0.81972 0.93574 0.84463 0.13803 0.14481 0.08138 0.51825 0.25186 0.51119 0.30503 0.51151 0.30936 0.51700 0.26267 0.51196 0.28090 0.51342 0.28744 0.51345 0.28934 0.51201 0.28166 0.51295 0.29612 0.51523 0.26643 0.51201 0.27609 0.51434 0.26334 0.51741 0.26095 0.51582 0.25185 0.46224 0.18577 0.51660 0.23960 0.50856 0.17273 0.51488 0.22701 0.51554 0.23065 0.51639 0.26007 0.51634 0.25630 0.51619 0.25792 0.51645 0.25865 0.51604 0.25598 0.51623 0.25722 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 O 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 -0.476906 -0.157477 -0.348049 -0.360460 -0.401707 -0.390512 -0.397410 -0.429043 -0.137039 -0.326953 0.263047 0.284574 0.236452 -0.416066 -0.409691 -0.391858 -0.394295 -0.233943 -0.255378 -0.227883 -0.237896 -0.247490 -0.247044 0.229883 0.183777 0.179130 0.220323 0.207139 0.199138 0.197208 0.206326 0.190932 0.218338 0.211902 0.222321 0.221647 0.232323 0.351989 0.243799 0.318704 0.258110 0.253804 0.223546 0.227364 0.225887 0.224903 0.227981 0.226549 0.00000 9.35447811e-01 1.88798394e-01 9.73967805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3777 0.4799 2.4756 3.4658 -116.1222 -127.3649 -141.0539 2.3754 0.6899 5.3641 12.0581 0.8154 -12.8735 2.3754 0.6899 5.3641 -20.4440 -10.8934 -5.6390 -20.9822 29.8687 -0.3182 -8.9437 0.5674 4.6645 -3.7080 -9807.9284 -2947.8653 -673.3374 -347.3614 180.7031 -205.2480 -159.6651 162.1146 -209.7008 -2191.4286 -1886.4938 -620.4000 -49.9957 -33.6030 -99.5330 0 -943.9033459 7.7E-9 1.867E-5 8.9649305,0.6062321,-9.5711626,1.766061,0.5129258,3.9881009 C01 [X(C21H25N1O1)] 0.9354478 0.1887984 0.9739678 @ -0.000059513 -0.000008361 0.000021213 0.000057607 -0.000010718 -0.000019875 -0.000029762 0.000060547 -0.000036701 -0.000052016 -0.000071523 0.000016846 0.000021443 -0.000016106 0.000008433 -0.000020427 0.000039647 0.000019899 0.000002453 0.000001060 0.000004383 0.000045897 0.000013644 0.000022362 0.000012115 -0.000024369 -0.000044598 -0.000007441 -0.000005649 0.000007319 -0.000059641 0.000017243 0.000025642 0.000068859 -0.000001194 0.000010930 0.000011108 -0.000014080 -0.000010290 0.000013030 -0.000003826 -0.000011341 0.000024025 0.000010032 0.000005937 -0.000020934 0.000003931 -0.000009966 -0.000006692 0.000015521 -0.000004603 -0.000017920 0.000010894 -0.000006131 0.000000329 -0.000013274 0.000005396 0.000009763 -0.000006278 -0.000012600 -0.000000604 -0.000002909 -0.000000379 -0.000001913 0.000014083 0.000007251 -0.000003794 -0.000001367 0.000007213 -0.000003235 -0.000012089 0.000005653 -0.000021357 -0.000001121 0.000000876 -0.000008009 0.000009076 0.000018076 0.000008359 0.000001977 0.000002380 -0.000000229 -0.000015098 -0.000013311 0.000010107 -0.000011731 -0.000005469 0.000003232 -0.000000405 -0.000001956 0.000009129 0.000015438 -0.000013024 0.000000297 0.000000976 0.000009141 0.000003185 -0.000009684 -0.000000476 -0.000004625 0.000002970 0.000009478 -0.000014564 -0.000003484 -0.000010784 -0.000013045 0.000005839 0.000007706 -0.000013433 0.000015657 -0.000011156 0.000044615 0.000003951 -0.000006712 0.000007803 -0.000003811 0.000000730 0.000003677 0.000007109 -0.000002750 0.000004298 -0.000012542 0.000003019 0.000000097 0.000000726 -0.000002419 -0.000000753 0.000004745 -0.000001381 -0.000001956 0.000000305 -0.000002145 0.000002068 -0.000006107 -0.000004284 -0.000000738 -0.000000707 0.000005847 0.000002396 0.000002097 0.000000291 -0.000003294 -0.000001032 0.000006326 282.2307999999998 AuxInfo=1/0/N:22,23,7,18,20,19,21,5,6,14,16,15,17,3,4,10,8,12,13,9,11,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,21.3/rA:48ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s10;s11;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000120873 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,7,18,20,19,21,5,6,14,16,15,17,3,4,10,8,12,13,9,11,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,21.3/rA:48ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s10;s11;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30358.inp" -scrdir="/scratch/" chk=000120873-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 000120873 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 16 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000615 0.000107 0.089342 0.024907 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.043104e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1805.8013375303 280 652 280 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:22,23,7,18,20,19,21,5,6,14,16,15,17,3,4,10,8,12,13,9,11,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,21.3/rA:48ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s10;s11;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.672859 0.000000 3.489865 1.490675 0.000000 3.851707 1.488703 2.467064 0.000000 4.334812 2.501071 1.541711 2.939730 0.000000 4.634455 2.496795 2.936881 1.541918 2.535997 0.000000 5.183317 2.946685 2.543035 2.543509 1.546160 1.546432 0.000000 2.440223 1.489098 2.480536 2.489896 3.839595 3.843664 4.376404 0.000000 1.481229 2.480704 3.156312 3.778753 4.425532 4.898168 5.315950 1.556304 0.000000 2.445596 3.803684 4.586342 4.897755 5.914309 6.162759 6.725535 2.537549 1.506451 0.000000 3.386227 5.014288 5.573040 6.207104 6.898939 7.431833 7.868268 3.787809 2.570106 1.373630 0.000000 4.681150 6.265734 6.936355 7.313300 8.305042 8.628473 9.181548 4.922170 3.917317 2.480268 1.499129 0.000000 3.725531 5.465187 5.681592 6.835438 6.891029 7.892253 8.081951 4.485000 3.078206 2.521259 1.497842 2.567563 0.000000 5.384611 6.521038 7.300620 7.357060 8.742671 8.789188 9.443092 5.068107 4.462758 3.003919 2.543826 1.423420 3.804207 0.000000 3.234857 5.240335 5.347724 6.672983 6.314360 7.496310 7.599677 4.609558 3.092541 3.095891 2.544485 3.769060 1.424353 5.039102 0.000000 5.585442 7.481429 8.113073 8.579418 9.413173 9.826095 10.367163 6.215235 5.052199 3.696044 2.542642 1.422994 3.039721 2.440801 4.101929 0.000000 5.097625 6.583917 6.608541 7.963032 7.846531 9.045174 9.100311 5.568888 4.305138 3.710162 2.536100 3.062815 1.423727 4.185677 2.447304 3.233890 0.000000 6.695839 7.865267 8.688877 8.613150 10.131863 10.063279 10.782947 6.409178 5.852306 4.376064 3.842231 2.467493 4.980892 1.411227 6.234415 2.820979 5.162433 0.000000 4.360660 6.185662 6.009601 7.657587 6.796313 8.323876 8.211589 5.742423 4.303716 4.471577 3.839215 4.939561 2.462411 6.247000 1.412334 5.049285 2.819436 7.374255 0.000000 6.857450 8.677906 9.381887 9.677908 10.715687 10.980194 11.600659 7.349730 6.312866 4.876580 3.840755 2.466155 4.424100 2.818993 5.503867 1.411318 4.425963 2.442081 6.390776 0.000000 5.874422 7.353541 7.148700 8.799170 8.232957 9.736206 9.610660 6.533466 5.240537 4.916297 3.835716 4.428420 2.466035 5.584220 2.827848 4.380640 1.410943 6.497171 2.443622 5.497342 0.000000 7.345479 8.853703 9.644401 9.700027 11.046639 11.094278 11.796348 7.440293 6.657583 5.158471 4.356133 2.857382 5.239014 2.450128 6.435803 2.451316 5.270000 1.414470 7.443341 1.414452 6.467852 0.000000 5.575012 7.183922 6.883869 8.668020 7.755338 9.413582 9.205583 6.614530 5.246270 5.230628 4.350915 5.214916 2.853139 6.483326 2.454501 5.174244 2.449376 7.495733 1.414263 6.397050 1.415159 7.466291 0.000000 3.184838 2.117788 1.104663 3.410661 2.183620 3.931596 3.502411 2.649595 2.772181 4.193896 4.972008 6.404748 4.844032 6.937443 4.433006 7.489611 5.704531 8.346438 4.980324 8.810761 6.133772 9.196133 5.814092 0.000000 4.370252 2.150575 1.119435 2.758952 2.187429 3.365316 2.837648 2.796362 3.726261 4.998283 5.951608 7.226723 6.116320 7.433527 5.987829 8.478046 6.888528 8.790932 6.640349 9.690520 7.456287 9.837036 7.347723 1.792205 0.000000 4.685169 2.156802 2.765131 1.119661 3.366295 2.182945 2.832299 2.816779 4.299905 5.309657 6.586660 7.617259 7.257412 7.503597 7.256049 8.956797 8.262901 8.724583 8.233514 10.001963 9.127505 9.905877 9.119998 3.761472 2.584268 0.000000 3.827469 2.112465 3.409081 1.105560 3.935210 2.186716 3.505101 2.660090 3.876895 4.752941 6.118306 7.080578 6.935452 7.033753 6.843670 8.325940 8.137872 8.206264 7.953620 9.337151 9.086496 9.290643 9.010367 4.217953 3.752841 1.794482 0.000000 3.950967 2.779671 2.169154 3.362448 1.107398 2.826753 2.183361 4.109804 4.389300 5.886661 6.826541 8.263415 6.737812 8.836653 5.969917 9.265242 7.779841 10.224515 6.397221 10.596774 8.106511 11.037077 7.480441 2.476477 3.094680 4.059030 4.173690 0.000000 5.162420 3.449942 2.174229 3.934956 1.106749 3.504134 2.196745 4.644852 5.137912 6.616429 7.476831 8.910023 7.297856 9.389248 6.695269 9.990449 8.107118 10.790434 6.983445 11.317504 8.339876 11.687260 7.817780 2.523282 2.486479 4.174124 4.976918 1.785060 0.000000 5.592599 3.446600 3.934517 2.174707 3.504246 1.106830 2.196932 4.653304 5.830396 6.997447 8.310423 9.425789 8.872920 9.466430 8.538115 10.653922 10.028189 10.682462 9.406348 11.747359 10.771081 11.767150 10.491575 4.975293 4.176924 2.481567 2.526753 3.847707 4.358983 0.000000 4.288112 2.770376 3.353203 2.169064 2.823032 1.107500 2.182777 4.108731 4.883105 6.143449 7.385837 8.599555 7.802106 8.880141 7.260945 9.700258 9.039525 10.148334 8.069739 10.872633 9.695803 11.082335 9.262261 4.162931 4.052546 3.091582 2.480168 2.663089 3.845599 1.786166 0.000000 5.873211 3.377476 2.834269 2.832374 2.181862 2.181813 1.109936 4.635964 5.753365 7.100392 8.236516 9.501116 8.491260 9.643879 8.150945 10.754315 9.410985 10.963427 8.770577 11.951993 9.945558 12.054289 9.652584 3.846192 2.674042 2.665364 3.846463 3.095299 2.498344 2.499759 3.094969 0.000000 5.940053 3.942726 3.506112 3.506280 2.193728 2.193323 1.106158 5.408958 6.244065 7.679807 8.802834 10.144495 8.943186 10.462731 8.339172 11.284549 9.974746 11.806017 8.853888 12.539915 10.402224 12.785396 9.885229 4.348318 3.852850 3.845737 4.351058 2.503522 2.560668 2.558110 2.504193 1.780676 0.000000 3.408344 2.179469 2.670117 3.001295 4.167233 4.392101 4.706883 1.113882 2.206797 2.910030 3.969164 5.007786 4.629984 4.997572 4.975279 6.366979 5.485199 6.318586 6.032459 7.449189 6.454954 7.436390 6.701288 2.807340 2.540425 2.914136 3.327329 4.661672 4.790328 5.127355 4.869234 4.719445 5.794328 0.000000 2.794271 2.106781 3.394971 2.536519 4.602372 3.991128 4.855530 1.106511 2.178377 2.664634 4.018612 4.910424 5.000398 4.847982 5.230861 6.218880 6.136758 6.084703 6.480197 7.224286 7.227741 7.174017 7.382777 3.708850 3.669842 2.864979 2.241111 4.827086 5.507484 4.618466 4.211878 5.114123 5.862165 1.797904 0.000000 2.118333 2.860993 2.982970 4.304204 4.258428 5.291837 5.393320 2.194854 1.110341 2.151220 2.728732 4.190555 2.709776 4.883147 2.611093 5.235409 3.760033 6.288974 3.601711 6.566044 4.501345 7.021661 4.442151 2.255365 3.499202 4.733738 4.638464 4.257544 4.759350 6.295770 5.333243 5.782880 6.295144 2.473834 3.089303 0.000000 2.949414 4.034347 5.066687 4.843364 6.379791 6.196150 6.970501 2.706449 2.214380 1.099288 2.126498 2.651802 3.500422 2.719373 4.125715 3.912571 4.613506 3.976696 5.522974 4.870320 5.895759 4.903585 6.281735 4.885952 5.417168 5.210551 4.476502 6.394794 7.180511 6.900934 6.197103 7.310784 7.941436 3.106999 2.370715 3.089899 0.000000 1.014226 1.945748 2.834899 3.031880 3.493831 3.654784 4.225739 2.271673 1.962534 3.200234 4.273774 5.573822 4.606900 6.151674 4.072960 6.553451 5.926959 7.475187 5.068877 7.808378 6.647314 8.219566 6.287239 2.786194 3.800286 3.962413 3.116482 3.104940 4.415416 4.634337 3.288269 4.972191 4.957808 3.306886 2.665034 2.522581 3.573809 0.000000 5.143585 5.849393 6.645967 6.576152 8.119591 8.059428 8.717641 4.366073 4.068014 2.766528 2.750504 2.179298 4.093568 1.096047 5.273089 3.434663 4.570613 2.174494 6.526365 3.914633 5.974100 3.440807 6.829891 6.402357 6.674245 6.613789 6.273173 8.321955 8.775055 8.682365 8.255527 8.834815 9.767794 4.175444 4.097482 4.547361 2.335296 5.774599 0.000000 2.339960 4.642271 4.930699 6.016659 5.788912 6.758471 6.986914 4.161537 2.640651 2.871263 2.751907 4.046147 2.180791 5.235904 1.096586 4.486971 3.440623 6.465914 2.181902 5.874845 3.924357 6.742339 3.448488 4.136179 5.715063 6.723899 6.114285 5.330917 6.302783 7.787414 6.413921 7.638827 7.684115 4.753545 4.699272 2.443015 3.801325 3.201031 5.389349 0.000000 5.496292 7.616989 8.149892 8.815446 9.354780 9.952562 10.412418 6.481348 5.143827 3.979959 2.748566 2.178892 2.741716 3.434782 3.547908 1.095326 2.916429 3.916283 4.314008 2.174472 3.820430 3.441484 4.437938 7.428483 8.610899 9.282307 8.625792 9.106693 9.885771 10.844384 9.744832 10.874730 11.270389 6.717152 6.605426 5.199134 4.405951 6.499167 4.341730 4.003426 0.000000 5.746076 7.047775 7.138520 8.344059 8.479386 9.542035 9.652117 5.881182 4.781555 3.957239 2.739844 2.800117 2.180713 3.669515 3.440834 2.982793 1.095923 4.491184 3.915351 3.950429 2.174413 4.617118 3.440707 6.315693 7.287720 8.534010 8.469616 8.514281 8.756271 10.470766 9.618837 9.872524 10.586329 5.654982 6.349493 4.348879 4.692623 6.567138 4.095047 4.346375 2.975922 0.000000 7.377585 8.270583 9.135793 8.870064 10.598260 10.362153 11.131733 6.802942 6.472936 5.055373 4.716965 3.456185 5.924191 2.174559 7.188875 3.916964 6.094661 1.096082 8.356196 3.437310 7.438894 2.179892 8.473672 8.895676 9.141065 8.874920 8.418630 10.772202 11.272524 10.891906 10.523487 11.232150 12.177520 6.626077 6.376677 6.963945 4.506361 8.074333 2.499471 7.382728 5.012286 5.361489 0.000000 4.536334 6.373417 6.127914 7.818065 6.678249 8.292595 8.114179 6.169019 4.776338 5.165724 4.714775 5.871176 3.450911 7.184678 2.172166 5.962038 3.915400 8.328720 1.096041 7.299502 3.438728 8.385990 2.179888 5.115181 6.869312 8.483134 8.149598 6.137515 6.825935 9.388013 7.937027 8.764282 8.636288 6.571371 6.926265 4.103445 6.191834 5.129757 7.435545 2.504803 5.171300 5.011301 9.313481 0.000000 7.632150 9.605729 10.282526 10.642002 11.573375 11.899739 12.506727 8.322945 7.199717 5.811039 4.714440 3.454280 5.079331 3.914901 6.034942 2.173459 4.964628 3.437294 6.764674 1.095926 5.838645 2.179859 6.686753 9.659737 10.637407 11.012408 10.298916 11.391683 12.157121 12.689077 11.734755 12.900756 13.416469 8.461826 8.221168 7.404958 5.858724 8.612245 5.010530 6.441186 2.498187 4.550619 4.346257 7.624013 0.000000 6.936395 8.286121 8.006531 9.717813 9.104216 10.678186 10.490787 7.433552 6.218962 5.838709 4.709363 5.095974 3.455263 6.137973 3.923868 4.937294 2.174419 6.909982 3.439007 5.869824 1.096031 6.799924 2.181325 6.990978 8.216855 9.972240 10.033316 9.037121 9.133994 11.704244 10.690614 10.759655 11.290566 7.244126 8.132468 5.454740 6.774414 7.692063 6.556408 5.020373 4.433636 2.499692 7.808971 4.347872 6.119989 0.000000 8.401236 9.885894 10.703692 10.677193 12.112412 12.086116 12.826864 8.463591 7.731173 6.228139 5.451912 3.953194 6.306738 3.444008 7.495759 3.444973 6.257261 2.183101 8.462957 2.183236 7.394610 1.095812 8.427337 10.276314 10.871206 10.855650 10.224120 12.111292 12.761812 12.721542 12.078890 13.067119 13.821314 8.439467 8.142152 8.112316 5.908095 9.267894 4.346453 7.806845 4.346898 5.550933 2.515328 9.402320 2.515636 7.637758 0.000000 6.482421 8.019516 7.586203 9.508184 8.328889 10.153265 9.827081 7.561778 6.228646 6.305617 5.446951 6.279567 3.949190 7.546391 3.447678 6.149944 3.443184 8.518260 2.183138 7.309723 2.183104 8.421899 1.096056 6.490844 8.045163 9.962752 9.912009 8.022990 8.276735 11.246199 9.985664 10.278178 10.435502 7.633996 8.377569 5.369822 7.365039 7.134414 7.903399 4.354197 5.355775 4.346338 9.498872 2.515578 7.501954 2.516157 9.345092 0.000000 C21H25NO 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 0 282.2307999999998 AuxInfo=1/0/N:22,23,7,18,20,19,21,5,6,14,16,15,17,3,4,10,8,12,13,9,11,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,21.3/rA:48ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s10;s11;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3959581 0.1260326 0.1013345 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= 17766 NPrTT= 89811 LenC2= 14906 LenP2D= 46117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.05D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.541927803164 -943.652032263008 -0.110104459844 -943.870636519071 -0.218604256063 -943.887846411408 -0.017209892336 -943.900677905359 -0.012831493952 -943.903107223117 -0.002429317758 -943.903230874917 -0.000123651800 -943.903241515383 -0.000010640466 -943.903384394300 -0.000142878917 -943.903383983231 0.000000411069 -943.903384845100 -0.000000861869 -943.903384950583 -0.000000105483 -943.903384965393 -0.000000014809 -943.903384966147 -0.000000000754 -943.903384966233 -0.000000000086 -943.903384966223 0.000000000010 -943.903384966 16 9.388881283608e+02 -5.805612534691e+03 2.117019683833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785190704. IVT= 259354 IEndB= 259354 NGot= 2818572288 MDV= 2044475465 LenX= 2044475465 LenY= 2044396624 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945439. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 5.23D+02 9.65D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.44D+02 1.82D+00. 144 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 5.28D-01 4.77D-02. 144 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.27D-04 7.26D-04. 80 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 2.52D-08 1.02D-05. 5 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.36D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.12D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 664 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.534 8.502 263.646 12.313 10.620 159.395 491.171 -4.871 478.011 38.317 36.611 307.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4430.900S 2017-08-28T07:29:52.000+02:00 -18.72822 -14.00565 -9.93904 -9.92541 -9.92443 -9.92339 -9.91285 -9.91270 -9.90967 -9.90379 -9.90344 -9.90256 -9.90169 -9.90134 -9.90067 -9.89974 -9.89879 -9.89848 -9.89678 -9.89661 -9.89636 -9.89399 -9.89236 -0.90178 -0.84605 -0.78251 -0.76697 -0.72992 -0.72388 -0.68630 -0.67840 -0.67160 -0.66657 -0.66500 -0.63520 -0.58999 -0.56827 -0.55591 -0.54488 -0.53649 -0.53163 -0.51985 -0.49694 -0.48611 -0.46231 -0.45136 -0.43952 -0.42735 -0.42220 -0.41259 -0.40711 -0.40478 -0.39543 -0.39399 -0.38845 -0.38223 -0.37140 -0.36901 -0.36794 -0.36709 -0.36100 -0.34795 -0.34320 -0.33093 -0.32153 -0.32045 -0.31382 -0.30886 -0.30705 -0.29832 -0.29006 -0.28743 -0.28526 -0.27863 -0.27623 -0.26134 -0.25435 -0.22509 -0.22164 -0.21808 -0.19955 -0.19187 -0.18115 -0.06409 -0.03852 -0.03594 -0.02556 0.01642 0.07238 0.08538 0.09393 0.09562 0.09684 0.10047 0.10076 0.10482 0.10912 0.11162 0.12298 0.12594 0.13241 0.13414 0.13577 0.13929 0.14244 0.14497 0.14745 0.15437 0.15749 0.16014 0.16115 0.16465 0.17267 0.18312 0.18791 0.19269 0.19490 0.19648 0.20007 0.20463 0.20991 0.21194 0.21535 0.21709 0.22083 0.22835 0.23269 0.23631 0.23839 0.25096 0.25632 0.26387 0.27113 0.27570 0.28509 0.28861 0.29491 0.29933 0.29984 0.30557 0.31115 0.31356 0.32240 0.32666 0.33136 0.33696 0.34099 0.35074 0.35240 0.35467 0.35787 0.36485 0.36573 0.37087 0.37468 0.37665 0.37776 0.38284 0.38717 0.39773 0.40084 0.40865 0.40890 0.41427 0.41496 0.42384 0.43138 0.43988 0.44353 0.44800 0.45144 0.45771 0.46680 0.46732 0.47259 0.48765 0.49660 0.49688 0.50546 0.51172 0.52816 0.53329 0.54236 0.55614 0.57026 0.57735 0.58960 0.59407 0.60410 0.61747 0.62664 0.62972 0.63466 0.63998 0.65142 0.65564 0.67391 0.68116 0.69518 0.71978 0.72355 0.73982 0.78386 0.79299 0.80574 0.83796 0.84650 0.84929 0.86579 0.88259 0.90254 0.91455 0.92023 0.92501 0.93098 0.93957 0.94329 0.95099 0.96629 0.97565 0.99144 0.99724 1.00444 1.01388 1.02748 1.04725 1.05570 1.06287 1.08100 1.09566 1.10509 1.11217 1.12785 1.12953 1.13292 1.13869 1.16071 1.17044 1.17484 1.18507 1.19664 1.21112 1.23015 1.23768 1.26506 1.29148 1.31602 1.35046 1.36833 1.39845 1.41776 1.44048 1.47339 1.50696 1.53071 1.56343 1.76038 22.30343 22.42448 22.47954 22.51422 22.55789 22.56229 22.57123 22.57728 22.59630 22.60667 22.61996 22.65929 22.66529 22.66839 22.67506 22.68466 22.69105 22.70030 22.76953 22.78508 22.79171 31.53430 41.55505 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 O 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 -0.476948 -0.157693 -0.348273 -0.360476 -0.401349 -0.390323 -0.397697 -0.428894 -0.136979 -0.326909 0.262854 0.284737 0.236671 -0.416030 -0.409848 -0.391913 -0.394402 -0.234018 -0.255425 -0.227858 -0.237849 -0.247508 -0.247045 0.229888 0.183868 0.179179 0.220333 0.207094 0.199079 0.197166 0.206315 0.191015 0.218365 0.211849 0.222292 0.221649 0.232321 0.352007 0.243795 0.318755 0.258132 0.253845 0.223569 0.227412 0.225858 0.224882 0.227970 0.226538 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 N C C C C C C C C C C C C C C C C C C C C C -0.124941 -0.157693 0.065483 0.039036 0.004824 0.013157 0.011683 0.005246 0.084670 -0.094588 0.262854 0.284737 0.236671 -0.172235 -0.091093 -0.133781 -0.140557 -0.010449 -0.028013 -0.002000 -0.012967 -0.019537 -0.020507 0.00000 9.16869025e-01 -2.97109826e-01 -9.64489226e-01 3.05534295e+02 8.50153428e+00 2.63646448e+02 1.23128934e+01 1.06202838e+01 1.59394596e+02 -15.9599 -5.5312 -2.7105 -0.0008 -0.0006 -0.0004 15.6636 28.9814 37.4587 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7269 28.8344 37.3175 48.7447 65.5021 71.4325 77.0645 93.3860 99.3462 168.1189 177.6053 210.1241 222.2607 228.4976 236.4840 290.8565 310.4030 332.5129 349.5556 397.7988 405.1292 410.0515 423.7835 438.8657 449.0517 470.9926 484.7843 539.9559 565.1182 602.4009 611.9220 616.0908 639.7091 647.9453 702.5893 709.4577 713.6592 721.1535 758.7820 777.9050 782.3303 801.9198 831.2877 850.5305 852.3738 852.8327 862.5661 865.0454 894.3197 911.0550 926.5303 941.1504 955.3418 977.2786 984.8904 987.0010 988.7615 989.5423 994.2405 1003.7758 1013.6638 1023.4048 1028.0506 1032.7283 1049.4908 1068.7141 1083.0406 1087.3636 1101.6962 1109.1605 1122.7412 1147.7003 1153.6136 1164.6632 1171.6748 1172.7243 1185.2557 1192.2650 1202.5190 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