Gaussian 09 GINC-KIMIK2069 CBGUSER 000286089 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.2265609999998 0 1 AuxInfo=1/0/N:23,24,25,17,20,18,21,19,22,6,7,4,5,11,14,12,15,13,16,3,8,9,10,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(12,13)(14,15,16,17,18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.2,25.4/rA:49P4N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5s6;s1;s1;s1;s8;s9;s10;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s20;s18s21;s19s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29130.inp" -scrdir="/scratch/" chk=000286089.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286089 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 31 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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 22 23 24 25 2 8 9 10 3 4 5 26 6 27 28 7 29 30 7 31 32 33 34 11 14 12 15 13 16 17 35 18 36 19 37 20 38 21 39 22 40 23 41 24 42 25 43 23 44 24 45 25 46 47 48 49 1.6417 1.8456 1.8646 1.8674 1.4619 1.56 1.5553 1.1223 1.5367 1.0975 1.1044 1.5368 1.1063 1.0979 1.5439 1.1025 1.1018 1.102 1.1022 1.3963 1.3942 1.3931 1.3951 1.3934 1.3941 1.3983 1.0912 1.4015 1.0932 1.4019 1.0966 1.4024 1.1002 1.3997 1.0928 1.3995 1.0917 1.4009 1.0879 1.3978 1.0884 1.3974 1.0884 1.3966 1.0886 1.3993 1.0883 1.4 1.0879 1.0895 1.0893 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 8 8 9 1 2 2 2 4 4 5 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 7 7 31 5 5 5 6 6 33 1 1 11 1 1 12 1 1 13 8 8 17 9 9 18 10 10 19 8 8 20 9 9 21 10 10 22 11 11 23 12 12 24 13 13 25 14 14 23 15 15 24 16 16 25 17 17 20 18 18 21 19 19 22 1 1 1 1 1 1 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 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 24 24 24 25 25 25 8 9 10 9 10 10 3 4 5 26 5 26 26 6 27 28 27 28 28 7 29 30 29 30 30 7 31 32 31 32 32 6 33 34 33 34 34 11 14 14 12 15 15 13 16 16 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 23 44 44 24 45 45 25 46 46 20 47 47 21 48 48 22 49 49 108.1113 117.5901 115.5139 106.267 105.0798 103.2597 118.7231 114.6307 107.3223 114.2808 104.0806 107.9601 107.8828 105.8051 112.2288 109.5906 112.0342 110.4478 106.768 106.2399 109.4849 111.2514 110.9825 112.5821 106.3336 107.2361 110.7997 110.9113 110.4957 111.0355 106.409 107.2811 110.7663 110.9161 110.9584 110.5808 106.3845 120.7419 117.8418 121.4144 119.4285 119.3674 121.0775 116.6754 122.1193 121.1921 119.1781 121.8813 118.9404 119.362 121.8699 118.768 119.3097 121.6161 119.0742 119.0755 121.4144 119.51 119.3888 121.8005 118.8106 119.3403 121.7973 118.8605 120.0193 120.0546 119.9257 120.0482 119.8946 120.0564 119.9994 119.8812 120.1193 120.079 119.7442 120.1767 120.021 119.9861 119.9923 120.003 120.0537 119.9433 120.233 119.7777 119.9893 120.0982 119.9857 119.9158 120.1554 119.9788 119.8658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 2 2 9 9 10 10 2 2 8 8 10 10 2 2 8 8 9 9 1 1 1 2 2 2 5 5 5 26 26 26 2 2 2 4 4 4 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 14 14 1 1 11 11 1 1 15 15 1 1 12 12 1 1 16 16 1 1 13 13 8 8 35 35 9 9 36 36 10 10 37 37 8 8 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 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 22 22 22 22 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 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 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 25 25 25 25 3 3 3 11 14 11 14 11 14 12 15 12 15 12 15 13 16 13 16 13 16 4 5 26 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 7 31 32 7 31 32 7 31 32 6 33 34 6 33 34 6 33 34 5 33 34 5 33 34 5 33 34 17 35 17 35 20 38 20 38 18 36 18 36 21 39 21 39 19 37 19 37 22 40 22 40 23 41 23 41 24 42 24 42 25 43 25 43 23 44 23 44 24 45 24 45 25 46 25 46 20 47 20 47 21 48 21 48 22 49 22 49 17 47 17 47 18 48 18 48 19 49 19 49 173.6618 53.4336 -68.9895 176.4928 -3.0062 -56.419 124.082 52.6117 -126.8874 92.5347 -83.419 -28.6541 155.3922 -138.9701 45.0762 -19.153 162.1577 99.8815 -78.8077 -148.9234 32.3873 -80.8783 164.0754 44.4997 -146.9517 90.5762 -27.865 -30.0351 -152.5072 89.0516 84.4278 -38.0443 -156.4855 150.8578 30.9449 -86.2929 28.9657 -90.9473 151.815 -85.5521 154.5349 37.2972 19.9166 -100.7476 141.3068 142.5127 21.8485 -96.0971 -98.6021 140.7337 22.7881 -17.0684 -138.3065 103.7965 101.8658 -19.3722 -137.2693 -139.0749 99.687 -18.21 -1.8203 119.2968 -122.8969 119.0364 -119.8465 -2.0402 -123.1323 -2.0152 115.7911 -179.8165 0.0307 -0.3355 179.5116 179.7967 -0.0867 0.3012 -179.5822 -176.6504 3.2389 -0.7678 179.1215 176.624 -3.4551 0.7389 -179.3402 -178.8165 1.2559 -0.1142 179.9582 178.725 -1.7695 0.0941 179.5996 0.1773 179.9629 -179.6743 0.1112 0.3697 -179.9507 -179.5231 0.1565 0.1016 -179.9566 -179.9689 -0.0271 -0.1094 -179.97 179.7763 -0.0843 -0.3109 179.9671 179.7658 0.0438 -0.0613 179.954 -179.5814 0.4339 0.0077 179.898 -179.7781 0.1122 0.0458 179.8314 -179.6333 0.1523 -0.0709 179.9323 179.9874 -0.0094 -0.0421 -179.9322 179.8179 -0.0722 -0.0752 -179.8609 179.6468 -0.139 0.0506 -179.9526 -179.9646 0.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 18171 LenP2D= 55732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.88D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00119 0.00441 0.00493 0.00682 0.00846 0.01204 0.01462 0.01569 0.01618 0.01929 0.02031 0.02079 0.02089 0.02090 0.02092 0.02092 0.02094 0.02095 0.02100 0.02100 0.02101 0.02105 0.02107 0.02108 0.02109 0.02111 0.02115 0.02123 0.02127 0.02134 0.02136 0.02167 0.02173 0.02210 0.02438 0.04113 0.04196 0.04746 0.04937 0.05090 0.05140 0.05367 0.05708 0.05973 0.06366 0.06549 0.06923 0.07121 0.07245 0.07408 0.08213 0.08852 0.09162 0.09432 0.11449 0.12984 0.15185 0.15968 0.15986 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16011 0.16042 0.16092 0.16864 0.18778 0.20561 0.20982 0.21407 0.21647 0.21993 0.21998 0.22000 0.22001 0.22006 0.22029 0.22817 0.23333 0.23517 0.23603 0.23934 0.25005 0.25071 0.26023 0.26239 0.27122 0.27759 0.28705 0.29635 0.31601 0.33058 0.33323 0.33423 0.33477 0.33551 0.33651 0.33774 0.33928 0.34072 0.34466 0.34522 0.34634 0.34677 0.34864 0.34889 0.34891 0.34978 0.34997 0.34999 0.35002 0.35051 0.35060 0.35504 0.37956 0.41584 0.41607 0.41652 0.42077 0.42174 0.42260 0.42938 0.45463 0.45475 0.45641 0.45737 0.45783 0.45819 0.46239 0.46290 0.46358 0.46428 0.46621 0.49542 RFO step: Lambda=-7.33463220D-09. 1 2 3 0.00156746 0.00000273 0.00000000 0.00000946 0.00000922 0.00000922 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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0.67989 -1.40003 -1.41541 2.80201 0.72209 -0.21344 -2.31562 1.89345 1.81319 -0.28899 -2.36310 -2.36080 1.82020 -0.25391 -0.23845 1.85969 -2.35518 1.82606 -2.35899 -0.29068 -2.37705 -0.27891 1.78941 -3.12761 0.01941 -0.00492 -3.14109 3.12739 -0.01680 0.00410 -3.14009 -3.02067 0.12006 -0.02037 3.12036 3.01461 -0.12687 0.01546 -3.12602 -3.10111 0.02878 -0.00301 3.12688 3.09221 -0.05813 -0.00225 3.13060 0.00304 -3.14071 3.13926 -0.00450 0.01314 -3.13346 -3.12759 0.00899 0.00570 -3.13949 -3.12388 0.01412 -0.00142 3.14094 -3.14028 0.00208 -0.00329 3.14091 3.13819 -0.00080 0.00483 -3.13713 -3.12808 0.01314 -0.00041 3.13990 -3.13983 0.00048 -0.00087 3.13752 -3.13744 0.00096 -0.00313 3.13726 -3.14112 -0.00074 -0.00041 -3.14072 3.14041 0.00010 -0.00405 3.14074 3.13494 -0.00346 -0.00215 3.14065 3.13981 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.010453 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.567173e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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 22 23 24 25 2 8 9 10 3 4 5 26 6 27 28 7 29 30 7 31 32 33 34 11 14 12 15 13 16 17 35 18 36 19 37 20 38 21 39 22 40 23 41 24 42 25 43 23 44 24 45 25 46 47 48 49 1.6826 1.8623 1.8923 1.9 1.4865 1.5578 1.5554 1.1184 1.5488 1.1053 1.1075 1.5606 1.1062 1.1048 1.5694 1.1071 1.105 1.1053 1.1055 1.4142 1.4131 1.4169 1.4179 1.4149 1.4153 1.4137 1.0964 1.4125 1.096 1.4128 1.0976 1.4125 1.0958 1.413 1.0963 1.4139 1.0962 1.4145 1.0956 1.4148 1.0957 1.4146 1.0958 1.4155 1.0957 1.4145 1.0958 1.4149 1.0959 1.096 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 8 8 9 1 2 2 2 4 4 5 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 7 7 31 5 5 5 6 6 33 1 1 11 1 1 12 1 1 13 8 8 17 9 9 18 10 10 19 8 8 20 9 9 21 10 10 22 11 11 23 12 12 24 13 13 25 14 14 23 15 15 24 16 16 25 17 17 20 18 18 21 19 19 22 1 1 1 1 1 1 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 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 24 24 24 25 25 25 8 9 10 9 10 10 3 4 5 26 5 26 26 6 27 28 27 28 28 7 29 30 29 30 30 7 31 32 31 32 32 6 33 34 33 34 34 11 14 14 12 15 15 13 16 16 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 23 44 44 24 45 45 25 46 46 20 47 47 21 48 48 22 49 49 104.0036 120.3347 114.5721 106.1616 106.8555 103.999 120.0332 115.6762 109.0898 113.1405 102.2524 107.6014 108.3461 103.7338 113.0201 107.7201 113.3249 111.1027 107.8242 106.0667 107.1045 111.9088 111.2104 113.1222 107.3146 104.9871 109.9717 112.4494 110.0713 112.3649 107.0221 105.9292 110.6919 111.655 111.0553 110.793 106.7873 121.2736 118.0456 120.6724 119.5445 120.3435 119.6106 115.9169 123.8987 120.1335 119.5993 120.6733 119.7267 120.1423 119.9375 119.9202 119.9627 118.7148 121.319 119.4714 117.8207 122.7077 120.1325 120.2093 119.6582 119.7842 120.4688 119.7451 120.0523 119.7802 120.1674 120.1714 119.7475 120.0805 120.0306 119.9313 120.0378 120.2362 119.7482 120.0156 120.1475 119.7721 120.0803 120.1409 119.8374 120.0218 119.9679 119.962 120.0701 119.7867 120.1182 120.0948 119.9471 120.0595 119.9934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 10 2 2 9 9 10 10 2 2 8 8 10 10 2 2 8 8 9 9 1 1 1 2 2 2 5 5 5 26 26 26 2 2 2 4 4 4 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 14 14 1 1 11 11 1 1 15 15 1 1 12 12 1 1 16 16 1 1 13 13 8 8 35 35 9 9 36 36 10 10 37 37 8 8 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 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 22 22 22 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 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 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 25 25 25 3 3 3 11 14 11 14 11 14 12 15 12 15 12 15 13 16 13 16 13 16 4 5 26 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 7 31 32 7 31 32 7 31 32 6 33 34 6 33 34 6 33 34 5 33 34 5 33 34 5 33 34 17 35 17 35 20 38 20 38 18 36 18 36 21 39 21 39 19 37 19 37 22 40 22 40 23 41 23 41 24 42 24 42 25 43 25 43 23 44 23 44 24 45 24 45 25 46 25 46 20 47 20 47 21 48 21 48 22 49 22 49 17 47 17 47 18 48 18 48 19 49 19 175.5888 57.0132 -68.1391 -179.6254 1.4253 -51.7307 129.3199 58.8157 -120.1336 83.6012 -88.2449 -33.8818 154.2721 -146.4251 41.7288 -16.471 166.1282 98.1465 -79.2543 -149.8119 32.7873 -85.7058 159.7401 39.0682 -160.0332 76.8254 -42.1812 -41.6254 -164.7668 76.2266 72.379 -50.7624 -169.769 156.1869 37.3348 -80.0131 33.2072 -85.645 157.0072 -80.2476 160.9003 43.5524 34.2386 -84.1399 156.7057 157.1795 38.801 -80.3535 -81.2395 160.382 41.2275 -12.4388 -132.9148 108.2597 103.6703 -16.8058 -135.6312 -135.4765 104.0474 -14.778 -13.4452 106.7943 -134.7013 104.8661 -134.8945 -16.39 -135.9669 -15.7274 102.777 -179.2048 1.1085 -0.2829 -179.9696 179.1905 -0.9599 0.2345 -179.9158 -173.0748 6.8774 -1.1684 178.7838 172.7269 -7.2686 0.8862 -179.1093 -177.677 1.6516 -0.1714 179.1572 177.1673 -3.3329 -0.1296 179.3702 0.1761 -179.9475 179.8658 -0.2578 0.7539 -179.5334 -179.1984 0.5144 0.3259 -179.8804 -178.9849 0.8089 -0.0798 179.9634 -179.9217 0.1214 -0.1883 179.9599 179.8073 -0.0446 0.2766 -179.7444 -179.2269 0.7522 -0.024 179.9034 -179.8999 0.0275 -0.0503 179.7661 -179.762 0.0543 -0.1792 179.7512 -179.9727 -0.0423 -0.0244 -179.9518 179.9323 0.0049 -0.2322 179.9514 179.6192 -0.1972 -0.1228 179.9468 179.8982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.2265609999998 AuxInfo=1/0/N:23,24,25,17,20,18,21,19,22,6,7,4,5,11,14,12,15,13,16,3,8,9,10,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(12,13)(14,15,16,17,18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.2,25.4/rA:49P4N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5s6;s1;s1;s1;s8;s9;s10;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s20;s18s21;s19s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641656 0.000000 2.671832 1.461853 0.000000 3.442647 2.543926 1.560016 0.000000 3.969013 2.431003 1.555270 2.456228 0.000000 4.871415 3.734026 2.470038 1.536729 2.480954 0.000000 5.119295 3.685038 2.473362 2.480169 1.536813 1.543913 0.000000 1.845574 2.825754 4.207693 4.936863 5.214631 6.356291 6.491130 0.000000 1.864619 3.001209 3.484252 3.464111 4.993410 4.974124 5.736156 2.968308 0.000000 1.867427 2.970400 3.584387 4.618705 4.784463 5.869102 5.962425 2.947326 2.925988 0.000000 2.826720 4.127423 5.428391 6.081311 6.539141 7.558510 7.793629 1.396300 3.429915 3.366980 0.000000 2.823153 3.833752 4.466562 4.173004 5.868341 5.664632 6.538970 3.199861 1.393114 4.119297 3.449974 0.000000 2.786570 3.240457 3.661333 4.991373 4.492252 5.990190 5.749613 3.785054 4.152692 1.393356 4.363847 5.381449 0.000000 2.784463 3.025688 4.477597 5.229209 5.125580 6.500555 6.440221 1.394168 4.038715 4.041658 2.433652 4.097547 4.565991 0.000000 2.823932 3.760312 3.745980 3.547546 5.293087 4.877968 5.795800 4.234728 1.395112 3.244090 4.604513 2.427677 4.369453 5.345860 0.000000 2.863391 4.232437 4.772426 5.580338 6.078131 6.872373 7.144761 3.646018 3.207502 1.394071 3.544560 4.281512 2.428350 4.933166 3.257734 0.000000 4.124138 5.230757 6.615750 7.264442 7.590003 8.716923 8.885507 2.410088 4.725442 4.667464 1.398274 4.489821 5.519539 2.804848 5.942737 4.799987 0.000000 4.131423 5.071189 5.463649 4.853377 6.879135 6.219441 7.320809 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AuxInfo=1/0/N:23,24,25,17,20,18,21,19,22,6,7,4,5,11,14,12,15,13,16,3,8,9,10,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(12,13)(14,15,16,17,18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.2,25.4/rA:49P4N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5s6;s1;s1;s1;s8;s9;s10;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s20;s18s21;s19s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.682558 0.000000 2.746660 1.486462 0.000000 3.578849 2.577407 1.557817 0.000000 4.043488 2.478144 1.555412 2.423743 0.000000 4.958169 3.801274 2.443576 1.548763 2.498555 0.000000 5.227296 3.767558 2.489631 2.473628 1.560574 1.569406 0.000000 1.862315 2.795658 4.223307 5.022826 5.214302 6.453283 6.554385 0.000000 1.892280 3.102862 3.670742 3.773779 5.185286 5.215493 5.988812 3.001791 0.000000 1.899953 3.016540 3.651345 4.759944 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7.142663 1.415506 7.816619 6.993946 0.000000 4.720423 5.675014 5.843862 5.253766 7.336070 6.449442 7.681607 5.579520 2.835139 5.566389 5.639682 2.450646 6.829037 6.638329 2.450443 5.429181 6.742503 1.414799 7.794822 7.594538 1.414477 6.607084 7.642355 0.000000 4.723660 5.589878 5.904319 7.115741 6.743794 7.862871 7.807769 5.532069 5.572191 2.827406 5.657158 6.848958 2.448956 6.481900 5.426388 2.451552 6.703802 7.806129 1.414589 7.409274 6.597439 1.414917 7.509527 7.700348 0.000000 2.918160 2.183335 1.118376 2.175139 2.182918 2.748307 2.882508 4.623224 3.732768 3.236751 5.759340 4.881775 3.125711 5.070365 3.754654 4.382477 7.028494 5.825746 4.214502 6.475551 4.918550 5.216546 7.334612 5.844128 5.147869 0.000000 3.505864 3.024376 2.234968 1.105277 3.422272 2.230666 3.447860 5.056399 3.161404 4.627654 6.080560 3.769568 5.150036 5.543998 3.118388 5.477612 7.322794 4.276991 6.339324 6.883463 3.711926 6.610982 7.671003 4.253811 6.986091 2.493992 0.000000 3.794963 2.694342 2.168795 1.107527 2.758694 2.204640 2.902951 4.895078 3.991867 5.289685 6.120594 4.276719 5.644289 4.913452 4.484361 6.387678 7.153834 4.997690 6.966326 6.154244 5.172147 7.582538 7.169441 5.406360 7.834210 3.074021 1.788199 0.000000 4.197627 2.516275 2.157595 2.842730 1.106240 3.129881 2.215477 5.010511 5.423879 5.238014 6.420964 6.031612 4.937591 4.570666 6.059652 6.620523 7.292146 7.122927 6.139479 5.733189 7.143691 7.558743 7.000912 7.622458 7.354461 3.057984 3.889931 2.735302 0.000000 4.347832 2.923300 2.218645 3.394575 1.104831 3.373106 2.238344 5.464306 5.714822 4.720930 6.791325 6.663434 4.024799 5.299412 6.071839 6.075953 7.790662 7.771950 4.971009 6.532761 7.269196 6.739422 7.680447 8.041734 6.271784 2.445657 4.291502 3.828631 1.780989 0.000000 5.251460 4.327044 2.885535 2.189920 3.128475 1.107139 2.209390 6.919665 5.367790 5.846061 8.072380 6.189084 5.818404 7.232743 5.041615 6.791807 9.327816 6.678110 6.740558 8.611877 5.627783 7.599606 9.567177 6.426852 7.577293 2.746387 2.461264 3.095899 3.973204 3.771815 0.000000 5.792783 4.640427 3.413243 2.219628 3.368782 1.105004 2.236920 7.187739 5.858108 6.841796 8.411938 6.327264 6.923593 7.252720 5.824949 7.885155 9.533642 6.754399 8.023818 8.529728 6.281621 8.869278 9.587052 6.734476 8.931976 3.823121 2.743337 2.477453 3.772956 4.301474 1.778501 0.000000 5.975513 4.409496 3.328622 3.129974 2.208164 2.220605 1.105283 7.115668 6.746098 6.901382 8.494493 7.343408 6.576082 6.823743 7.011575 8.184436 9.470503 8.136689 7.627290 8.008745 7.834554 9.051466 9.257730 8.364636 8.805948 3.906700 4.154327 3.209859 2.370640 2.880917 3.027435 2.403454 0.000000 5.868899 4.505500 3.163435 3.326027 2.220552 2.217439 1.105518 7.290788 6.665983 6.323966 8.602808 7.553678 5.810887 7.253704 6.655292 7.519764 9.718498 8.349341 6.636836 8.548926 7.543291 8.176013 9.695901 8.346916 7.785402 3.203843 4.161016 3.930896 3.040616 2.416748 2.360399 2.873147 1.774723 0.000000 3.011137 4.549459 5.755474 6.415676 6.993841 7.878468 8.228069 2.187258 3.144575 3.305836 1.096364 3.314686 4.501177 3.452329 4.123686 3.141963 2.176581 4.361933 5.342720 3.925916 5.007174 4.259103 3.441362 5.108729 5.242850 5.843042 6.106928 6.453923 6.987982 7.199592 8.127621 8.623452 8.924483 8.874729 0.000000 2.983287 3.850118 4.799501 4.712350 6.070650 6.251143 6.941339 2.793131 2.181491 4.564013 3.023863 1.096002 5.742407 3.522379 3.444159 4.956270 3.880659 2.177347 6.989539 4.278361 3.923346 6.360098 4.432334 3.442712 7.253195 5.286932 4.313582 4.384084 5.909166 6.735429 6.713585 6.664957 7.429763 7.829811 3.146619 0.000000 2.871585 2.706888 3.051854 4.562653 3.526776 5.281147 4.853732 3.865361 4.514390 2.167756 4.821037 5.704206 1.097645 4.251960 4.899806 3.437846 5.895833 6.944569 2.193843 5.439262 6.301319 3.925315 6.159752 7.201424 3.452340 2.701780 4.904884 5.105498 3.987183 3.030665 5.376574 6.345706 5.702946 5.030622 5.014346 5.837222 0.000000 2.880307 2.377295 3.748195 4.596114 4.135724 5.809854 5.530111 2.154753 4.336702 4.242219 3.431848 4.552465 4.494743 1.095768 5.581389 5.398940 3.928382 5.910865 5.793297 2.206524 6.733970 6.517228 3.461992 6.876689 6.686228 4.521503 5.074589 4.208769 3.544449 4.419379 6.532800 6.456057 5.824852 6.352525 4.333770 3.932918 3.955546 0.000000 3.008877 3.945566 3.838712 4.020293 5.329605 5.023101 5.871687 4.636356 2.185541 2.879934 5.057730 3.446141 3.850210 5.788948 1.096291 2.901117 6.464169 3.923211 4.631472 7.047946 2.175145 3.883018 7.337739 3.441036 4.647081 3.272560 3.268411 4.744925 5.967038 5.662415 4.716183 5.801157 6.843810 6.222378 4.537725 4.353731 4.355168 5.835138 0.000000 3.096876 4.680491 5.324300 6.014229 6.702953 7.232898 7.718215 3.769338 2.901084 2.185923 3.492694 3.887731 3.448595 5.145598 2.902672 1.096215 4.746078 4.654483 3.927189 6.061846 3.874871 2.176861 5.899332 4.652357 3.442612 4.905351 5.509396 6.491751 7.111217 6.780595 7.117340 8.099834 8.644027 8.104019 2.648399 4.418975 4.343346 5.643945 2.763348 0.000000 5.040439 6.231471 7.637437 8.325127 8.637190 9.813356 9.989454 3.436735 5.396887 5.482209 2.176513 5.135335 6.399305 3.928992 6.529074 5.412617 1.095583 6.071947 7.149605 3.444481 7.290812 6.278393 2.181477 7.091909 7.095529 7.927646 8.171084 8.119801 8.364029 8.808751 10.232845 10.487621 10.519613 10.719720 2.501457 4.515446 6.745137 5.023877 7.019177 5.028128 0.000000 5.041700 5.902038 6.435225 5.844925 7.797485 7.211237 8.297129 5.225116 3.443034 6.345013 5.169113 2.175266 7.637565 6.021629 3.922675 6.383914 5.922113 1.095735 8.768969 6.676763 3.441666 7.704237 6.633814 2.180896 8.799576 6.775337 5.088672 5.579567 7.773161 8.589692 7.503779 7.377116 8.778632 9.155528 4.908999 2.502898 7.866690 6.376847 5.018941 5.576265 6.238315 0.000000 4.997044 5.204364 5.334132 6.760052 5.682522 7.233935 6.768823 5.849751 6.337056 3.441076 6.395517 7.642744 2.177497 6.393550 6.364975 3.926786 7.373881 8.765152 1.095753 7.370049 7.678915 3.443059 7.816023 8.784335 2.180263 4.636759 6.958626 7.470881 6.293830 4.927712 7.032700 8.338223 7.684870 6.595616 6.330508 7.909074 2.530147 6.290458 5.549224 5.022936 7.991748 9.756038 0.000000 4.992786 4.904763 6.296278 7.050572 6.568197 8.276987 7.944776 3.433595 6.199046 6.123681 3.925276 6.035058 6.424438 2.175278 7.569651 7.000199 3.443422 7.291214 7.521365 1.095714 8.603662 8.014858 2.180818 8.485661 8.249464 7.044638 7.464595 6.507121 5.825331 6.755831 9.052926 8.822577 8.083334 8.776549 5.021629 5.114680 6.028012 2.548501 7.956523 7.109897 4.350273 7.470507 7.987594 0.000000 5.054146 5.957247 5.744382 5.289629 7.224306 6.162654 7.412000 6.401606 3.444487 5.267289 6.571873 3.923226 6.339157 7.570268 2.176006 4.967854 7.863730 3.441813 7.037724 8.712101 1.095845 5.838650 8.843356 2.180695 6.819748 5.345526 4.226026 5.853724 7.805721 7.767180 5.772214 6.591202 8.274153 7.812554 5.903575 5.019150 6.836841 7.691074 2.499567 4.392116 8.238596 4.349104 7.965226 9.637219 0.000000 5.111148 6.440990 6.886480 7.809838 8.045277 8.763367 9.047502 5.756169 5.293684 3.440249 5.427626 6.380756 3.923882 6.989148 4.987759 2.177613 6.451024 7.071597 3.443053 7.805648 5.851277 1.095921 7.573108 6.841763 2.180524 6.187476 7.394640 8.470001 8.610030 7.813597 8.446514 9.741537 10.061724 9.164597 4.647932 6.902294 5.021196 7.442525 4.414735 2.503059 6.564578 8.003314 4.348889 8.798153 6.004095 0.000000 5.778364 6.369925 7.853418 8.583293 8.474156 9.981657 9.879942 3.916636 6.591460 6.588092 3.442524 6.254943 7.178619 3.444576 7.927356 6.994277 2.179647 7.346506 8.075424 2.181669 8.814647 7.907757 1.096035 8.561506 8.408761 8.407550 8.721676 8.145845 7.911563 8.637062 10.619956 10.575545 10.179575 10.685305 4.345128 5.342459 7.153455 4.373770 8.408668 6.862880 2.512500 7.402316 8.707649 2.512799 9.847081 8.429556 0.000000 5.815422 6.726662 6.816385 6.090215 8.279663 7.175625 8.501975 6.632086 3.930932 6.619134 6.620949 3.443538 7.877398 7.669088 3.443321 6.395663 7.652909 2.181350 8.795699 8.572815 2.180809 7.502197 8.567622 1.095795 8.631932 6.803549 5.054494 6.220322 8.574064 9.020330 7.103709 7.345300 9.151846 9.151962 6.054731 4.347483 8.266710 7.912598 4.345052 5.572602 7.922517 2.513853 9.786347 9.449374 2.513198 7.639498 9.440977 0.000000 5.819141 6.643433 6.893087 8.111025 7.645840 8.764874 8.661182 6.574316 6.627411 3.923350 6.625179 7.899771 3.442126 7.493772 6.396861 3.443927 7.592636 8.810130 2.180654 8.357519 7.496447 2.180240 8.404170 8.635322 1.095945 6.084524 7.983239 8.867256 8.290274 7.089097 8.410749 9.842645 9.667384 8.539576 6.180275 8.319965 4.361307 7.704311 5.572716 4.346128 7.905346 9.804938 2.512049 9.175366 7.621462 2.511101 9.250600 9.524122 0.000000 0.2007262 0.1662112 0.1588828 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= 290 290 291 291 291 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 18063 LenP2D= 55076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.77D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1284.82530727113 -1284.98832226661 -0.163014995473 -1284.99374561628 -0.005423349676 -1283.69714391806 1.296601698219 -1285.29076507895 -1.593621160888 -1285.34488365798 -0.054118579026 -1285.37922681496 -0.034343156978 -1285.38033767673 -0.001110861777 -1285.38067461238 -0.000336935644 -1285.38070382990 -0.000029217520 -1285.38038410970 0.000319720201 -1285.38039017204 -0.000006062346 -1285.38038505313 0.000005118915 -1285.38039490087 -0.000009847739 -1285.38039538373 -0.000000482868 -1285.38039539492 -0.000000011189 -1285.38039539530 -0.000000000374 -1285.38039539542 -0.000000000128 -1285.38039539544 -0.000000000020 -1285.38039540 19 1.280374686131e+03 -7.580771023199e+03 2.726393129294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.82096503e-01 5.82859860e-02 1.33172994e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 15 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005613393 -0.001842696 0.013324023 0.008104266 -0.002724624 -0.014657316 -0.007100022 0.000445785 -0.009105106 0.001110952 -0.001408208 -0.000102788 0.001885879 -0.001314953 0.000020123 -0.010656482 -0.003017157 0.003663410 -0.004414271 0.005141717 -0.010243517 -0.016045165 0.007058061 -0.003328981 0.015063922 0.008488787 -0.009043738 -0.005554652 -0.013668111 -0.004892071 0.002684498 0.002005566 0.010012424 0.002602856 -0.014627149 0.000911160 -0.000309297 0.010051260 -0.012775591 -0.001884412 -0.004766715 -0.017740332 -0.008999166 0.008807123 0.005766385 0.002725043 -0.000526764 0.012750453 0.006000118 -0.001327881 0.005871941 0.002404594 -0.008920780 -0.000268548 0.000157037 0.004815685 -0.007235797 -0.000548214 -0.002028668 -0.008384344 -0.006148846 0.005674494 0.003165700 0.002048363 0.001044578 0.008267212 0.010790212 -0.005737033 0.001040863 -0.006618133 -0.004778616 0.008591030 0.003206771 0.010166041 0.004824680 0.000619653 -0.001685674 -0.000243016 -0.000895732 -0.000039603 0.004094913 0.004372487 0.000267962 -0.001490426 0.000979061 -0.001858167 0.004307276 0.001997003 0.004425537 -0.000997877 -0.001855422 0.001587159 0.000926523 -0.002028985 -0.001789780 0.000239328 -0.000693508 -0.000220051 -0.002425167 -0.001582276 0.002140204 -0.000145251 -0.002333173 0.001562198 0.001689939 0.001876190 0.001578256 -0.002130028 -0.000835980 -0.005032684 0.000645818 -0.001764326 0.002859013 0.006194526 0.001862446 0.002045026 -0.001790718 -0.001691598 -0.003044195 0.000329226 0.003052592 -0.000329455 0.004189559 0.000826424 -0.004847794 0.001127523 0.000345202 0.003937026 -0.003056569 0.001194798 -0.001960104 -0.004166256 -0.003487154 0.002771471 0.002497588 0.001161195 0.000678225 0.005292815 0.003901667 -0.002278775 -0.000423573 -0.002316315 -0.001984066 0.003383043 0.001176507 0.004208528 0.001519529 0.017740332 0.005543017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1285.39323394928 -1285.39333672126 -0.000102771982 -1285.39333759509 -0.000000873836 -1285.39337473827 -0.000037143171 -1285.39338112115 -0.000006382886 -1285.39337544023 0.000005680923 -1285.39338188360 -0.000006443375 -1285.39338210705 -0.000000223446 -1285.39338210785 -0.000000000796 -1285.39338210797 -0.000000000120 -1285.39338210798 -0.000000000014 -1285.39338211 11 1.279222868079e+03 -7.507215678567e+03 2.690273581503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.411901 -13.937540 -9.921852 -9.920373 -9.919705 -9.917088 -9.916974 -9.916363 -9.915798 -9.915605 -9.915577 -9.915192 -9.915033 -9.914380 -9.913665 -9.911685 -9.911426 -9.911104 -9.908236 -9.904306 -9.902568 -9.872042 -9.871813 -9.864271 -9.862960 -6.387447 -4.603637 -4.602794 -4.602657 -0.794609 -0.781677 -0.779384 -0.767428 -0.722595 -0.690732 -0.684784 -0.681656 -0.679385 -0.677810 -0.676962 -0.615636 -0.612015 -0.572685 -0.555853 -0.552483 -0.548043 -0.544448 -0.540529 -0.509837 -0.485035 -0.477162 -0.471617 -0.466058 -0.450657 -0.420650 -0.414109 -0.412004 -0.406597 -0.405632 -0.404327 -0.399879 -0.389210 -0.382771 -0.380732 -0.377805 -0.373773 -0.368018 -0.359807 -0.342237 -0.337497 -0.331505 -0.328609 -0.327582 -0.311509 -0.310056 -0.305334 -0.302422 -0.300951 -0.293165 -0.277896 -0.273085 -0.271996 -0.263499 -0.251972 -0.242498 -0.236881 -0.235757 -0.233158 -0.229167 -0.227120 -0.180981 -0.148279 -0.061309 -0.057805 -0.051108 -0.047238 -0.042070 -0.035698 0.033318 0.051407 0.060872 0.066374 0.086265 0.094085 0.097357 0.100806 0.107788 0.116984 0.119516 0.121805 0.125865 0.126445 0.128212 0.130923 0.131426 0.134390 0.136884 0.138117 0.144085 0.147414 0.149269 0.152630 0.161878 0.167919 0.174096 0.179592 0.187027 0.190507 0.198476 0.206632 0.208851 0.216107 0.217471 0.222583 0.227285 0.231443 0.235536 0.241046 0.250842 0.254629 0.256515 0.259485 0.266632 0.273055 0.274672 0.278203 0.281977 0.288078 0.291070 0.292380 0.298888 0.302650 0.304106 0.310916 0.316570 0.321374 0.323421 0.328642 0.335409 0.341873 0.343608 0.348849 0.351124 0.357363 0.358481 0.362413 0.364211 0.365372 0.369367 0.377380 0.381531 0.385396 0.386616 0.391588 0.395912 0.402608 0.405636 0.408287 0.410262 0.413553 0.417320 0.420938 0.429922 0.434848 0.437480 0.446528 0.448115 0.451574 0.453706 0.456733 0.464287 0.469687 0.475084 0.478396 0.491130 0.498452 0.504250 0.511875 0.521389 0.539003 0.546342 0.552025 0.564400 0.572412 0.583502 0.603039 0.606581 0.610024 0.614159 0.619992 0.624439 0.633474 0.639140 0.644709 0.657215 0.663313 0.675911 0.679156 0.689164 0.700766 0.711854 0.728399 0.739184 0.756680 0.773726 0.779829 0.840679 0.853900 0.865234 0.878281 0.896544 0.897451 0.908492 0.915694 0.919844 0.934983 0.942788 0.948049 0.955737 0.961749 0.971207 0.986098 0.989875 0.997800 1.006056 1.027205 1.037313 1.050491 1.061605 1.066708 1.072271 1.086841 1.101566 1.113874 1.123800 1.132947 1.137593 1.152030 1.170891 1.177801 1.190111 1.195807 1.211880 1.228007 1.262336 1.283289 1.289793 1.322450 1.344826 1.356943 1.373024 1.405076 1.493431 1.505058 1.509720 1.529504 1.550871 4.859139 4.898391 4.981113 6.586677 22.308131 22.317898 22.328779 22.501037 22.536436 22.540812 22.554685 22.555668 22.565552 22.567317 22.632802 22.633188 22.637993 22.644531 22.655572 22.675833 22.682323 22.684613 22.695149 22.716735 22.770804 22.772983 22.783342 31.593060 167.015939 106.131584 22.048155 15.954416 15.954042 15.954484 15.954751 15.954775 15.955964 15.955832 15.955972 15.954948 15.955946 15.955835 15.954746 15.955798 15.954657 15.955937 15.956085 15.955778 15.954520 15.960240 15.958984 15.958816 15.957305 15.957117 15.600568 14.664949 14.667540 14.665597 1.550391 1.495174 1.500243 1.629013 1.480814 1.609769 1.599569 1.624503 1.645014 1.644202 1.623066 1.542145 1.504611 1.590279 1.446476 1.480419 1.482328 1.510786 1.523283 1.465491 1.295599 1.180495 0.998199 1.106510 1.250373 1.278131 1.362933 1.314816 1.334368 1.136273 1.357726 1.285280 1.319150 1.189481 1.181385 1.262646 1.212413 1.343964 1.084535 0.978019 0.990751 1.025827 1.071403 1.301984 1.370497 1.349921 1.367883 1.433766 1.447743 1.469220 1.345525 1.268282 1.310753 1.189539 1.128605 1.130547 1.131800 1.211605 1.151284 1.158946 1.197505 1.757029 1.615804 1.420972 1.363408 1.362502 1.386380 1.430462 1.446882 2.186323 1.893559 1.790420 1.808154 1.542741 1.443340 1.423448 1.437357 1.218503 1.229524 1.353329 1.258486 1.115826 1.241568 1.150958 1.218528 1.199172 1.368297 1.260340 1.313033 1.197225 1.277983 1.390407 1.436448 1.274360 1.303715 1.361114 1.289702 1.318765 1.250754 1.026126 1.066920 1.179085 0.984611 1.108155 1.274979 1.185550 1.157239 1.362768 1.147038 1.332457 1.277216 1.378433 1.251162 1.310295 1.258039 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1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74220 1.22734 0.95461 1.02499 0.96981 0.57663 1.83161 1.83067 1.83078 0.16457 0.16497 0.16439 0.59360 0.58200 0.59173 0.35007 0.38337 0.18160 1.15987 0.83031 0.85328 0.98688 0.94288 1.07824 0.85723 0.21358 0.38966 0.22845 1.17443 0.81410 0.73318 0.56865 0.80038 0.87984 0.88393 0.02775 0.13533 0.08401 1.17434 0.81415 0.72722 0.62186 0.84877 0.89184 0.90701 0.06897 0.14824 0.21917 1.17433 0.81416 0.72699 0.62004 0.86347 0.92239 0.86113 0.10793 0.25560 0.12686 1.17433 0.81426 0.72474 0.61870 0.88909 0.89621 0.85911 0.15281 0.19413 0.11965 1.17433 0.81429 0.72457 0.61199 0.85162 0.90794 0.88358 0.10078 0.19412 0.14580 1.17438 0.81396 0.73689 0.58629 0.86280 0.81532 0.92455 0.06315 0.18290 -0.05874 1.17441 0.81394 0.73585 0.59428 0.84669 0.91161 0.83023 0.14611 -0.08943 0.07265 1.17442 0.81396 0.73404 0.59680 0.78590 0.88599 0.91394 0.23413 0.03522 -0.15092 1.17439 0.81402 0.75380 0.53593 0.88115 0.79982 0.92966 -0.00899 0.18407 0.18676 1.17440 0.81403 0.75498 0.55417 0.84481 0.91152 0.85005 0.18739 0.05434 0.14431 1.17441 0.81402 0.75537 0.55893 0.75348 0.90240 0.94954 0.21357 -0.03843 0.22086 1.17441 0.81401 0.75695 0.56405 0.89952 0.77185 0.93184 0.06621 0.13881 0.17923 1.17440 0.81403 0.75372 0.54768 0.82852 0.94225 0.83749 0.10928 0.21737 0.08137 1.17440 0.81402 0.75395 0.55286 0.76586 0.92273 0.92080 0.20745 0.06517 0.12266 1.17441 0.81414 0.75496 0.52621 0.88764 0.79573 0.92163 0.10961 0.18367 0.07512 1.17442 0.81413 0.75568 0.52975 0.82833 0.93396 0.84054 0.10065 0.15626 0.09586 1.17442 0.81412 0.75564 0.52937 0.76266 0.92029 0.91961 0.22108 0.09050 0.03986 1.17442 0.81412 0.75438 0.53102 0.87952 0.79620 0.92782 0.02652 0.20414 0.11564 1.17442 0.81413 0.75542 0.52854 0.84213 0.91375 0.84697 0.19501 0.00178 0.16402 1.17442 0.81413 0.75544 0.52982 0.76728 0.90434 0.93162 0.23432 -0.01374 0.14468 1.17444 0.81416 0.75728 0.53515 0.89872 0.79371 0.90473 0.15534 0.21617 -0.02038 1.17443 0.81415 0.75700 0.53625 0.83589 0.91135 0.85082 0.16001 0.01485 0.17765 1.17444 0.81416 0.75757 0.53394 0.76064 0.92861 0.90826 0.23235 0.13193 -0.01286 0.51745 0.29765 0.51630 0.25903 0.51114 0.28646 0.51243 0.26753 0.51654 0.27763 0.51601 0.27889 0.51563 0.28112 0.51634 0.27876 0.51680 0.27676 0.51588 0.24621 0.51366 0.22278 0.50985 0.21077 0.50479 0.17817 0.51480 0.22070 0.51546 0.22993 0.51587 0.25423 0.51545 0.25225 0.51542 0.25257 0.51546 0.25391 0.51555 0.25156 0.51569 0.25310 0.51570 0.25518 0.51548 0.25266 0.51554 0.25328 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 P N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.835054 -0.540383 -0.101604 -0.421571 -0.472902 -0.443028 -0.409012 -0.101494 -0.036343 -0.023472 -0.250599 -0.289999 -0.304149 -0.296891 -0.306094 -0.299890 -0.243120 -0.229574 -0.227564 -0.223782 -0.236158 -0.242308 -0.229320 -0.232416 -0.229032 0.184902 0.224665 0.202398 0.220041 0.205834 0.205094 0.203255 0.204895 0.206448 0.237912 0.263553 0.279383 0.317037 0.264491 0.254617 0.229907 0.232297 0.232011 0.230630 0.232895 0.231210 0.229124 0.231866 0.231186 0.00000 3.67634191e-01 1.35722948e-01 1.27154084e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9344 0.3450 3.2319 3.3819 -150.2232 -141.3507 -147.5552 -2.7631 -3.9206 -0.5436 -3.8469 5.0257 -1.1789 -2.7631 -3.9206 -0.5436 42.1850 37.6969 36.8814 27.1022 -33.7254 23.7388 3.3991 -6.2411 17.7472 19.4271 -4922.4289 -3431.6220 -3662.3305 -104.0816 -362.9025 232.3819 75.5015 -395.0242 160.2119 -1391.6524 -1339.2048 -1130.3608 66.3793 -123.8666 78.8803 0 -1285.3933821 9.515E-9 5.982E-6 -2.8600472,3.7364947,-0.8764475,-2.0542961,-2.91488,-0.4041848 C01 [X(C23H24N1P1)] 0.3676342 0.1357229 1.2715408 @ 0.000007835 0.000008260 -0.000014499 0.000002946 -0.000013512 0.000014276 0.000000939 0.000026628 -0.000000431 -0.000016277 -0.000014570 -0.000012808 -0.000011084 0.000011642 0.000007032 -0.000015804 0.000007057 0.000030026 0.000008113 -0.000006038 -0.000014128 -0.000004278 0.000000688 -0.000003632 -0.000002442 -0.000001178 0.000000147 -0.000002527 -0.000000534 -0.000006150 0.000002348 -0.000000764 -0.000001674 0.000002405 -0.000002844 -0.000001817 -0.000000365 -0.000002072 0.000005888 -0.000004833 0.000005932 0.000000042 0.000000968 -0.000003130 0.000000495 0.000002208 -0.000001208 0.000004661 -0.000000673 0.000001869 -0.000004166 0.000003020 -0.000003871 -0.000003846 -0.000000809 0.000002672 0.000005601 0.000002138 0.000002005 -0.000005626 0.000001954 -0.000005433 0.000001275 0.000000074 -0.000003732 0.000003444 0.000000202 0.000001162 -0.000007802 0.000001664 -0.000003845 -0.000001633 -0.000000502 -0.000000385 0.000002444 0.000003276 -0.000002087 0.000001815 0.000000358 -0.000000500 0.000001365 -0.000000272 0.000001089 0.000000403 0.000001537 0.000003553 -0.000000149 -0.000000121 0.000000678 0.000000967 0.000010824 0.000001581 -0.000001310 0.000002160 0.000003046 -0.000000544 0.000000184 0.000000344 0.000006668 -0.000007399 0.000003429 0.000009516 0.000001825 -0.000001773 -0.000002883 0.000001812 -0.000001155 -0.000003845 -0.000001657 0.000003037 0.000002374 0.000000646 0.000001743 -0.000004838 0.000001691 -0.000003088 0.000002910 0.000000691 -0.000002524 0.000000293 0.000001288 -0.000000007 -0.000005387 0.000003000 -0.000003930 -0.000004121 -0.000002033 0.000000850 0.000004370 -0.000001812 0.000004546 -0.000005733 0.000002209 -0.000005334 0.000000954 0.000001071 -0.000003747 0.000003061 0.000000367 0.000002920 -0.000006616 0.000003868 -0.000006015 -0.000001442 -0.000000732 -0.000001454 0.000005052 321.2265609999998 AuxInfo=1/0/N:23,24,25,17,20,18,21,19,22,6,7,4,5,11,14,12,15,13,16,3,8,9,10,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(12,13)(14,15,16,17,18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.2,25.4/rA:49P4N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5s6;s1;s1;s1;s8;s9;s10;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s20;s18s21;s19s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000286089 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H24NP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.2265609999998 0 1 AuxInfo=1/0/N:23,24,25,17,20,18,21,19,22,6,7,4,5,11,14,12,15,13,16,3,8,9,10,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(12,13)(14,15,16,17,18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.2,25.4/rA:49P4N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5s6;s1;s1;s1;s8;s9;s10;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s20;s18s21;s19s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30332.inp" -scrdir="/scratch/" chk=000286089-Freq.chk nprocshared=4 mem=3GB #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 000286089 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 31 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000051 0.077389 0.024706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.145489e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2252.3257825932 306 708 306 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 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 0 321.2265609999998 AuxInfo=1/0/N:23,24,25,17,20,18,21,19,22,6,7,4,5,11,14,12,15,13,16,3,8,9,10,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(12,13)(14,15,16,17,18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.2,25.4/rA:49P4N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5s6;s1;s1;s1;s8;s9;s10;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s20;s18s21;s19s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.682558 0.000000 2.746660 1.486462 0.000000 3.578849 2.577407 1.557818 0.000000 4.043488 2.478143 1.555411 2.423743 0.000000 4.958169 3.801274 2.443576 1.548763 2.498554 0.000000 5.227296 3.767558 2.489631 2.473627 1.560575 1.569405 0.000000 1.862315 2.795658 4.223307 5.022826 5.214301 6.453283 6.554385 0.000000 1.892280 3.102862 3.670742 3.773779 5.185285 5.215493 5.988811 3.001791 0.000000 1.899953 3.016540 3.651344 4.759944 4.807865 5.853708 5.986480 3.021584 2.988304 0.000000 2.864061 4.134586 5.495518 6.219311 6.580079 7.688641 7.895276 1.414250 3.434738 3.520994 0.000000 2.869251 3.881761 4.578829 4.386821 5.998326 5.885707 6.742804 3.275054 1.416922 4.243911 3.496848 0.000000 2.821654 3.252991 3.658211 5.036074 4.424903 5.855778 5.655676 3.846115 4.229362 1.414919 4.528445 5.497933 0.000000 2.817768 2.959291 4.433043 5.254940 5.053309 6.589372 6.452070 1.413120 4.129759 4.075607 2.456827 4.231695 4.549592 0.000000 2.881334 3.931623 4.032502 3.976173 5.583916 5.177664 6.140203 4.291664 1.417910 3.307964 4.633959 2.450206 4.471154 5.455448 0.000000 2.934700 4.324011 4.904627 5.826236 6.151954 6.930349 7.229446 3.768867 3.320941 1.415323 3.753385 4.498207 2.452708 5.022539 3.338121 0.000000 4.176003 5.229458 6.667050 7.388126 7.604159 8.857799 8.970847 2.444081 4.760625 4.818191 1.413658 4.572798 5.675823 2.833412 5.995671 5.007275 0.000000 4.189752 5.132791 5.595508 5.094838 7.032603 6.472068 7.554746 4.662684 2.452128 5.383539 4.708490 1.412525 6.673786 5.601139 2.826945 5.421095 5.677579 0.000000 4.160056 4.652557 4.912098 6.270798 5.544806 6.930764 6.672443 5.053065 5.378716 2.448405 5.506166 6.682761 1.412787 5.780087 5.405416 2.831033 6.564646 7.777642 0.000000 4.142273 4.360310 5.822877 6.597511 6.331209 7.923525 7.732949 2.440558 5.281184 5.233983 2.829563 5.153904 5.690407 1.412550 6.647971 6.013239 2.450504 6.434507 6.793312 0.000000 4.198241 5.169009 5.155739 4.742060 6.679981 5.831654 7.018730 5.425595 2.453235 4.683704 5.606562 2.827400 5.858780 6.574119 1.412952 4.509564 6.876916 2.447588 6.714764 7.683021 0.000000 4.237173 5.454859 5.900016 6.923299 7.000797 7.861903 8.050852 4.992166 4.700102 2.447499 4.885983 5.889506 2.827965 6.156298 4.517300 1.413886 5.992540 6.736343 2.449770 7.062234 5.581390 0.000000 4.682398 5.321431 6.805698 7.551528 7.498964 8.961901 8.901096 2.820601 5.542412 5.542598 2.449946 5.299507 6.177399 2.452079 6.878853 6.009396 1.414551 6.469827 7.142663 1.415506 7.816620 6.993946 0.000000 4.720423 5.675014 5.843862 5.253766 7.336069 6.449443 7.681607 5.579521 2.835139 5.566389 5.639683 2.450646 6.829038 6.638329 2.450443 5.429181 6.742503 1.414798 7.794822 7.594538 1.414478 6.607085 7.642356 0.000000 4.723660 5.589878 5.904319 7.115742 6.743794 7.862871 7.807769 5.532069 5.572192 2.827406 5.657158 6.848958 2.448957 6.481900 5.426388 2.451553 6.703803 7.806129 1.414589 7.409274 6.597440 1.414917 7.509527 7.700348 0.000000 2.918160 2.183336 1.118375 2.175139 2.182917 2.748306 2.882508 4.623224 3.732768 3.236752 5.759341 4.881775 3.125711 5.070365 3.754655 4.382478 7.028495 5.825746 4.214503 6.475551 4.918551 5.216546 7.334613 5.844129 5.147870 0.000000 3.505865 3.024376 2.234968 1.105277 3.422271 2.230665 3.447860 5.056400 3.161404 4.627655 6.080561 3.769569 5.150036 5.543998 3.118389 5.477612 7.322794 4.276992 6.339324 6.883463 3.711927 6.610983 7.671004 4.253812 6.986092 2.493991 0.000000 3.794964 2.694342 2.168796 1.107528 2.758694 2.204640 2.902950 4.895079 3.991867 5.289685 6.120595 4.276719 5.644290 4.913452 4.484362 6.387679 7.153835 4.997691 6.966327 6.154244 5.172147 7.582539 7.169442 5.406360 7.834211 3.074021 1.788200 0.000000 4.197627 2.516275 2.157595 2.842730 1.106239 3.129880 2.215477 5.010511 5.423879 5.238013 6.420964 6.031611 4.937591 4.570666 6.059652 6.620524 7.292146 7.122927 6.139479 5.733189 7.143691 7.558743 7.000913 7.622458 7.354462 3.057984 3.889931 2.735301 0.000000 4.347832 2.923300 2.218645 3.394575 1.104831 3.373105 2.238345 5.464306 5.714822 4.720929 6.791325 6.663433 4.024799 5.299412 6.071839 6.075953 7.790662 7.771950 4.971009 6.532761 7.269196 6.739422 7.680447 8.041734 6.271784 2.445657 4.291501 3.828631 1.780989 0.000000 5.251460 4.327044 2.885535 2.189920 3.128475 1.107139 2.209390 6.919665 5.367790 5.846061 8.072381 6.189084 5.818404 7.232743 5.041616 6.791807 9.327815 6.678110 6.740558 8.611877 5.627783 7.599606 9.567178 6.426852 7.577293 2.746386 2.461263 3.095900 3.973203 3.771815 0.000000 5.792783 4.640426 3.413243 2.219627 3.368781 1.105004 2.236919 7.187739 5.858107 6.841796 8.411938 6.327263 6.923593 7.252719 5.824949 7.885154 9.533641 6.754399 8.023818 8.529728 6.281621 8.869278 9.587052 6.734476 8.931976 3.823120 2.743336 2.477453 3.772956 4.301474 1.778501 0.000000 5.975513 4.409496 3.328622 3.129973 2.208164 2.220605 1.105283 7.115668 6.746098 6.901382 8.494494 7.343407 6.576082 6.823742 7.011576 8.184436 9.470504 8.136689 7.627290 8.008745 7.834555 9.051466 9.257731 8.364636 8.805948 3.906699 4.154327 3.209859 2.370640 2.880917 3.027435 2.403454 0.000000 5.868900 4.505501 3.163436 3.326027 2.220553 2.217438 1.105519 7.290789 6.665983 6.323966 8.602809 7.553678 5.810887 7.253705 6.655293 7.519765 9.718499 8.349341 6.636837 8.548926 7.543291 8.176013 9.695902 8.346916 7.785403 3.203843 4.161015 3.930897 3.040616 2.416749 2.360399 2.873146 1.774723 0.000000 3.011136 4.549458 5.755474 6.415675 6.993840 7.878468 8.228068 2.187257 3.144575 3.305836 1.096363 3.314685 4.501178 3.452329 4.123686 3.141962 2.176581 4.361933 5.342719 3.925916 5.007173 4.259103 3.441362 5.108729 5.242851 5.843042 6.106928 6.453923 6.987982 7.199591 8.127620 8.623451 8.924483 8.874729 0.000000 2.983288 3.850117 4.799501 4.712350 6.070649 6.251144 6.941339 2.793132 2.181491 4.564013 3.023863 1.096002 5.742408 3.522379 3.444159 4.956270 3.880659 2.177347 6.989539 4.278362 3.923346 6.360098 4.432335 3.442712 7.253195 5.286933 4.313583 4.384085 5.909166 6.735429 6.713585 6.664957 7.429763 7.829811 3.146618 0.000000 2.871585 2.706888 3.051853 4.562653 3.526775 5.281147 4.853732 3.865361 4.514391 2.167756 4.821037 5.704206 1.097645 4.251960 4.899806 3.437846 5.895833 6.944569 2.193843 5.439262 6.301320 3.925316 6.159753 7.201424 3.452341 2.701780 4.904883 5.105498 3.987183 3.030664 5.376574 6.345705 5.702945 5.030623 5.014346 5.837222 0.000000 2.880308 2.377295 3.748195 4.596114 4.135723 5.809853 5.530110 2.154753 4.336702 4.242218 3.431849 4.552465 4.494742 1.095768 5.581389 5.398940 3.928382 5.910866 5.793296 2.206524 6.733970 6.517228 3.461992 6.876689 6.686228 4.521503 5.074589 4.208769 3.544449 4.419378 6.532800 6.456056 5.824851 6.352525 4.333770 3.932918 3.955546 0.000000 3.008876 3.945565 3.838712 4.020293 5.329604 5.023101 5.871686 4.636356 2.185541 2.879934 5.057731 3.446141 3.850211 5.788948 1.096291 2.901117 6.464169 3.923211 4.631472 7.047946 2.175145 3.883018 7.337740 3.441036 4.647082 3.272560 3.268411 4.744926 5.967037 5.662415 4.716183 5.801156 6.843809 6.222378 4.537725 4.353731 4.355168 5.835138 0.000000 3.096876 4.680491 5.324300 6.014229 6.702953 7.232898 7.718215 3.769338 2.901085 2.185923 3.492695 3.887732 3.448596 5.145598 2.902671 1.096214 4.746078 4.654483 3.927188 6.061847 3.874871 2.176860 5.899332 4.652358 3.442612 4.905351 5.509397 6.491751 7.111217 6.780595 7.117340 8.099833 8.644027 8.104019 2.648399 4.418975 4.343346 5.643945 2.763349 0.000000 5.040439 6.231471 7.637438 8.325128 8.637189 9.813356 9.989454 3.436735 5.396887 5.482209 2.176513 5.135336 6.399305 3.928993 6.529074 5.412617 1.095583 6.071947 7.149605 3.444481 7.290812 6.278394 2.181478 7.091910 7.095529 7.927647 8.171085 8.119802 8.364030 8.808751 10.232846 10.487621 10.519614 10.719721 2.501457 4.515447 6.745137 5.023878 7.019178 5.028128 0.000000 5.041700 5.902037 6.435225 5.844925 7.797484 7.211237 8.297129 5.225116 3.443033 6.345013 5.169113 2.175266 7.637566 6.021629 3.922676 6.383914 5.922112 1.095735 8.768968 6.676763 3.441667 7.704237 6.633814 2.180896 8.799577 6.775338 5.088673 5.579567 7.773161 8.589691 7.503780 7.377116 8.778632 9.155528 4.908998 2.502897 7.866690 6.376847 5.018941 5.576265 6.238315 0.000000 4.997044 5.204365 5.334132 6.760053 5.682522 7.233935 6.768823 5.849751 6.337056 3.441076 6.395517 7.642744 2.177496 6.393550 6.364975 3.926786 7.373881 8.765152 1.095753 7.370048 7.678914 3.443059 7.816023 8.784335 2.180263 4.636759 6.958626 7.470881 6.293830 4.927712 7.032699 8.338222 7.684871 6.595617 6.330507 7.909074 2.530147 6.290458 5.549223 5.022935 7.991748 9.756038 0.000000 4.992786 4.904763 6.296277 7.050572 6.568196 8.276987 7.944776 3.433595 6.199046 6.123680 3.925276 6.035058 6.424438 2.175278 7.569650 7.000199 3.443423 7.291214 7.521365 1.095713 8.603662 8.014858 2.180818 8.485661 8.249464 7.044638 7.464595 6.507121 5.825330 6.755831 9.052926 8.822577 8.083334 8.776549 5.021628 5.114680 6.028011 2.548501 7.956523 7.109897 4.350273 7.470507 7.987593 0.000000 5.054145 5.957246 5.744382 5.289629 7.224305 6.162654 7.412000 6.401606 3.444486 5.267289 6.571873 3.923226 6.339157 7.570267 2.176006 4.967853 7.863729 3.441813 7.037723 8.712101 1.095844 5.838650 8.843356 2.180695 6.819748 5.345526 4.226026 5.853724 7.805721 7.767179 5.772214 6.591202 8.274152 7.812554 5.903574 5.019150 6.836841 7.691073 2.499566 4.392116 8.238596 4.349105 7.965225 9.637218 0.000000 5.111147 6.440990 6.886480 7.809839 8.045276 8.763367 9.047503 5.756168 5.293684 3.440249 5.427626 6.380756 3.923882 6.989148 4.987759 2.177613 6.451024 7.071597 3.443054 7.805648 5.851276 1.095920 7.573108 6.841763 2.180525 6.187477 7.394641 8.470002 8.610030 7.813597 8.446514 9.741537 10.061724 9.164598 4.647932 6.902294 5.021196 7.442525 4.414736 2.503059 6.564577 8.003314 4.348889 8.798152 6.004095 0.000000 5.778364 6.369925 7.853418 8.583293 8.474155 9.981657 9.879942 3.916636 6.591461 6.588091 3.442524 6.254943 7.178619 3.444576 7.927356 6.994277 2.179647 7.346506 8.075424 2.181669 8.814648 7.907758 1.096035 8.561506 8.408761 8.407551 8.721677 8.145845 7.911563 8.637061 10.619956 10.575545 10.179575 10.685305 4.345129 5.342459 7.153455 4.373771 8.408668 6.862880 2.512500 7.402316 8.707649 2.512799 9.847081 8.429556 0.000000 5.815422 6.726662 6.816385 6.090215 8.279663 7.175625 8.501975 6.632087 3.930932 6.619134 6.620950 3.443538 7.877399 7.669088 3.443322 6.395663 7.652909 2.181350 8.795699 8.572816 2.180810 7.502197 8.567623 1.095795 8.631932 6.803549 5.054495 6.220323 8.574064 9.020330 7.103709 7.345300 9.151846 9.151963 6.054732 4.347484 8.266711 7.912598 4.345052 5.572602 7.922518 2.513854 9.786347 9.449375 2.513198 7.639499 9.440978 0.000000 5.819140 6.643433 6.893086 8.111026 7.645839 8.764873 8.661182 6.574315 6.627411 3.923350 6.625179 7.899771 3.442126 7.493773 6.396861 3.443927 7.592636 8.810129 2.180654 8.357519 7.496446 2.180240 8.404170 8.635322 1.095944 6.084524 7.983239 8.867256 8.290274 7.089097 8.410748 9.842644 9.667384 8.539576 6.180275 8.319964 4.361307 7.704310 5.572716 4.346127 7.905346 9.804938 2.512049 9.175366 7.621461 2.511101 9.250600 9.524121 0.000000 C23H24NP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.2265609999998 AuxInfo=1/0/N:23,24,25,17,20,18,21,19,22,6,7,4,5,11,14,12,15,13,16,3,8,9,10,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(12,13)(14,15,16,17,18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.2,25.4/rA:49P4N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5s6;s1;s1;s1;s8;s9;s10;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s20;s18s21;s19s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2007262 0.1662112 0.1588827 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= 20503 NPrTT= 102974 LenC2= 18063 LenP2D= 55076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.77D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 292 292 292 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1284.86447573969 -1285.01209891096 -0.147623171270 -1284.96494748249 0.047151428465 -1284.20910071791 0.755846764583 -1284.20910726030 -0.000006542388 -1282.99442243670 1.214684823600 -1284.98264393831 -1.988221501613 -1285.23925961677 -0.256615678455 -1285.34724301406 -0.107983397293 -1285.38897217040 -0.041729156342 -1285.39264567266 -0.003673502259 -1285.39329783291 -0.000652160245 -1285.39335560668 -0.000057773773 -1285.39336474964 -0.000009142961 -1285.39336503833 -0.000000288684 -1285.39336514876 -0.000000110432 -1285.39336515819 -0.000000009431 -1285.39336515958 -0.000000001392 -1285.39336515977 -0.000000000191 -1285.39336515974 0.000000000032 -1285.39336515982 -0.000000000077 -1285.39336516 21 1.279222783094e+03 -7.507215343707e+03 2.690273412861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 5.77D+02 5.96D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.16D+02 1.83D+00. 147 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 5.27D-01 6.49D-02. 147 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.34D-04 8.86D-04. 94 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 3.81D-08 1.91D-05. 8 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 3.91D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 2.29D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 693 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.092 -16.449 276.492 -1.548 -6.495 283.075 469.925 -65.019 493.318 30.006 -27.105 578.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11934.700S 2018-03-28T06:10:32.000+02:00 -76.41191 -13.93756 -9.92184 -9.92039 -9.91969 -9.91708 -9.91697 -9.91636 -9.91579 -9.91560 -9.91557 -9.91519 -9.91503 -9.91438 -9.91367 -9.91169 -9.91143 -9.91111 -9.90824 -9.90432 -9.90257 -9.87204 -9.87181 -9.86427 -9.86296 -6.38746 -4.60365 -4.60280 -4.60267 -0.79461 -0.78167 -0.77939 -0.76743 -0.72259 -0.69073 -0.68478 -0.68166 -0.67938 -0.67781 -0.67697 -0.61564 -0.61201 -0.57268 -0.55585 -0.55248 -0.54805 -0.54444 -0.54053 -0.50984 -0.48503 -0.47716 -0.47161 -0.46607 -0.45066 -0.42065 -0.41411 -0.41200 -0.40660 -0.40563 -0.40433 -0.39988 -0.38921 -0.38277 -0.38073 -0.37781 -0.37378 -0.36802 -0.35981 -0.34224 -0.33749 -0.33150 -0.32861 -0.32758 -0.31150 -0.31006 -0.30534 -0.30242 -0.30095 -0.29317 -0.27789 -0.27309 -0.27199 -0.26350 -0.25197 -0.24250 -0.23688 -0.23575 -0.23316 -0.22917 -0.22712 -0.18099 -0.14829 -0.06131 -0.05780 -0.05111 -0.04724 -0.04207 -0.03570 0.03331 0.05139 0.06085 0.06639 0.08627 0.09409 0.09736 0.10081 0.10779 0.11697 0.11951 0.12180 0.12587 0.12645 0.12821 0.13092 0.13142 0.13439 0.13688 0.13811 0.14409 0.14741 0.14928 0.15263 0.16188 0.16792 0.17409 0.17959 0.18702 0.19051 0.19849 0.20664 0.20885 0.21610 0.21747 0.22258 0.22730 0.23142 0.23554 0.24104 0.25086 0.25463 0.25652 0.25950 0.26663 0.27305 0.27468 0.27822 0.28198 0.28806 0.29107 0.29239 0.29888 0.30264 0.30411 0.31092 0.31658 0.32141 0.32341 0.32864 0.33539 0.34186 0.34359 0.34885 0.35113 0.35736 0.35848 0.36242 0.36421 0.36537 0.36936 0.37738 0.38152 0.38537 0.38663 0.39158 0.39594 0.40259 0.40569 0.40829 0.41027 0.41356 0.41731 0.42095 0.42991 0.43483 0.43748 0.44653 0.44810 0.45156 0.45371 0.45673 0.46428 0.46969 0.47509 0.47839 0.49113 0.49845 0.50425 0.51186 0.52142 0.53899 0.54633 0.55202 0.56439 0.57237 0.58350 0.60305 0.60658 0.61003 0.61414 0.61997 0.62445 0.63348 0.63912 0.64471 0.65723 0.66331 0.67589 0.67913 0.68916 0.70076 0.71184 0.72840 0.73916 0.75669 0.77373 0.77977 0.84070 0.85393 0.86525 0.87829 0.89653 0.89746 0.90850 0.91569 0.91985 0.93499 0.94277 0.94805 0.95574 0.96175 0.97121 0.98612 0.98989 0.99783 1.00605 1.02721 1.03731 1.05048 1.06160 1.06671 1.07226 1.08683 1.10156 1.11388 1.12381 1.13295 1.13759 1.15202 1.17088 1.17780 1.19012 1.19581 1.21188 1.22801 1.26235 1.28330 1.28980 1.32246 1.34481 1.35694 1.37301 1.40509 1.49342 1.50506 1.50973 1.52951 1.55087 4.85914 4.89838 4.98109 6.58666 22.30813 22.31790 22.32877 22.50104 22.53644 22.54081 22.55468 22.55567 22.56556 22.56731 22.63280 22.63319 22.63799 22.64453 22.65557 22.67583 22.68232 22.68461 22.69515 22.71674 22.77080 22.77299 22.78334 31.59304 167.01593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 P N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.834856 -0.540225 -0.101584 -0.421552 -0.472876 -0.442993 -0.409056 -0.101562 -0.036095 -0.023450 -0.250371 -0.290076 -0.304094 -0.297067 -0.306105 -0.299982 -0.243103 -0.229617 -0.227558 -0.223765 -0.236201 -0.242298 -0.229328 -0.232414 -0.229078 0.184910 0.224666 0.202398 0.220027 0.205803 0.205079 0.203245 0.204907 0.206456 0.237852 0.263576 0.279325 0.317107 0.264475 0.254614 0.229897 0.232289 0.232001 0.230618 0.232922 0.231209 0.229137 0.231870 0.231214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 P N C C C C C C C C C C C C C C C C C C C C C C C 0.834856 -0.540225 0.083325 0.005513 -0.047047 -0.034669 0.002306 -0.101562 -0.036095 -0.023450 -0.012519 -0.026500 -0.024770 0.020040 -0.041631 -0.045368 -0.013206 0.002672 0.004442 0.006853 -0.003279 -0.011088 -0.000191 -0.000544 0.002136 0.00000 7.96681888e-01 -1.86402902e-01 1.04920820e+00 2.76092155e+02 -1.64488769e+01 2.76492026e+02 -1.54828991e+00 -6.49516543e+00 2.83075372e+02 -8.4399 -4.3214 0.0005 0.0007 0.0019 0.7351 19.0409 23.8124 31.7109 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4934 23.2651 31.4926 40.7302 41.4089 48.3404 49.1534 57.0543 65.9692 77.8927 131.4764 145.1478 175.4519 193.9580 206.8900 221.8750 226.9629 246.7633 270.6352 306.3033 390.9833 393.6984 399.7677 405.0572 414.2509 441.7690 464.7418 493.4751 512.5637 514.2587 554.5337 607.2647 611.5530 612.7911 613.6721 661.3413 677.2024 695.8883 699.8259 701.0554 707.5401 752.5034 754.9663 757.4225 762.4065 788.4862 822.0734 856.1496 861.7009 869.3245 877.4276 892.9448 928.2276 935.1151 938.0694 942.1335 963.0589 972.1625 980.7524 985.9746 986.9456 987.5648 988.1867 991.2850 1000.0717 1005.4679 1012.1973 1017.1797 1017.8475 1020.5165 1058.9567 1067.0296 1071.9861 1073.9958 1077.5260 1081.0339 1086.4917 1091.7383 1113.6627 1158.6975 1166.8291 1170.8098 1172.4506 1173.7521 1181.4494 1185.0099 1193.2422 1194.2804 1231.5646 1257.2314 1271.1937 1284.5668 1293.5503 1302.3858 1304.1652 1307.1498 1314.2745 1331.0760 1372.8698 1376.5941 1381.2848 1422.3801 1426.5475 1427.6801 1460.7943 1462.2816 1464.7853 1465.5252 1468.9668 1470.0759 1488.4658 1581.1882 1585.1661 1587.5093 1592.0235 1592.7127 1596.2751 2861.8574 2984.4570 2991.6813 2993.1764 3008.3398 3035.3259 3053.3918 3060.3515 3075.8247 3117.6706 3122.0661 3122.5189 3123.2432 3127.7478 3129.7485 3134.2004 3138.1330 3139.6814 3145.8345 3148.4904 3149.7046 3162.0528 3163.1565 3163.8536 3.5692 3.0577 4.0124 3.5997 4.3449 2.2305 3.3708 4.2335 4.3825 4.1370 4.1724 3.0747 4.2665 4.1929 4.4521 5.0604 5.4811 5.2159 4.5399 4.4425 3.7296 3.1607 2.8751 2.9015 5.8738 4.4446 2.9486 3.8687 4.5224 4.9989 4.6050 2.7611 6.4577 6.3821 6.2007 6.6111 6.7370 6.1495 2.0535 1.9574 2.2091 1.6746 1.5425 1.3202 1.5962 2.0768 2.7275 1.2519 1.2483 1.2464 3.5978 2.2924 1.3708 1.3910 1.5071 1.3843 1.7403 1.3223 1.4224 3.3844 3.9460 4.5180 1.7390 1.5867 1.3159 1.3125 1.3225 3.3450 3.4373 2.8203 2.6209 1.9313 1.8805 2.1491 1.8999 1.6649 3.2007 2.7830 6.1464 1.3540 1.4713 1.0658 1.0573 1.0549 1.1265 1.1286 1.2149 1.3754 1.1759 1.2953 1.2411 1.2659 1.2845 1.3670 1.3910 1.3308 1.3328 1.3670 7.1312 8.5947 9.3307 2.1033 2.1207 2.1358 2.0373 1.0825 2.0531 2.0308 1.0865 1.0819 1.0977 5.8136 6.1063 6.2337 5.8301 5.8184 5.9088 1.0827 1.0590 1.0623 1.0593 1.0653 1.1005 1.1018 1.1045 1.1048 1.0873 1.0858 1.0850 1.0855 1.0873 1.0881 1.0909 1.0920 1.0920 1.0958 1.0963 1.0963 1.1013 1.1015 1.1016 0.0007 0.0010 0.0023 0.0035 0.0044 0.0031 0.0048 0.0081 0.0112 0.0148 0.0425 0.0382 0.0774 0.0929 0.1123 0.1468 0.1664 0.1871 0.1959 0.2456 0.3359 0.2886 0.2707 0.2805 0.5939 0.5111 0.3752 0.5551 0.7000 0.7789 0.8343 0.5999 1.4230 1.4120 1.3758 1.7036 1.8203 1.7546 0.5925 0.5668 0.6516 0.5587 0.5180 0.4462 0.5466 0.7607 1.0860 0.5406 0.5461 0.5550 1.6320 1.0770 0.6959 0.7167 0.7814 0.7239 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