Gaussian 09 GINC-KIMIK2021 CBGUSER 000215163 EM64L-G09RevD.01 24-Nov-2017 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 310.2408999999998 0 1 AuxInfo=1/0/N:14,15,10,11,24,25,20,22,21,23,16,18,17,19,8,9,6,7,12,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:56OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s1s5;s4;s4;s3;s3;s8;s9;s10;s11;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14913.inp" -scrdir="/scratch/" chk=000215163.chk nprocshared=4 mem=7GB #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 000215163 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 4 7 5 40 6 10 11 8 9 26 6 7 27 28 29 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 18 17 19 41 42 43 44 45 46 20 47 21 48 22 49 23 50 24 51 25 52 24 53 25 54 55 56 1.4523 1.4487 1.4408 0.9993 1.4951 1.5026 1.5008 1.5402 1.536 1.1135 1.5414 1.5375 1.1126 1.1127 1.1115 1.1041 1.1014 1.5036 1.1093 1.1121 1.5019 1.1169 1.1089 1.5292 1.1114 1.1133 1.5295 1.1114 1.114 1.4045 1.4028 1.4043 1.4026 1.0987 1.0959 1.0948 1.0978 1.0962 1.0949 1.3953 1.0938 1.3953 1.0965 1.3985 1.0872 1.3984 1.0877 1.3998 1.0887 1.3995 1.0892 1.3974 1.0885 1.3978 1.0888 1.0873 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 4 5 6 6 10 1 1 1 8 8 9 2 2 2 6 6 7 3 3 3 5 5 28 1 1 1 5 5 30 4 4 4 12 12 32 4 4 4 13 13 34 3 3 3 14 14 36 3 3 3 15 15 38 8 8 16 9 9 17 10 10 10 41 41 42 11 11 11 44 44 45 12 12 20 13 13 21 12 12 22 13 13 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 7 40 10 11 11 8 9 26 9 26 26 6 7 27 7 27 27 5 28 29 28 29 29 5 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 18 18 17 19 19 41 42 43 42 43 43 44 45 46 45 46 46 20 47 47 21 48 48 22 49 49 23 50 50 24 51 51 25 52 52 24 53 53 25 54 54 22 55 55 23 56 56 115.4236 109.0261 110.9475 111.6382 111.4235 110.2859 102.9529 108.538 113.4445 109.6935 111.6568 103.8171 109.8128 107.4256 112.3162 112.554 110.5722 108.3282 110.8104 114.3533 108.9573 108.9682 105.2966 102.5767 109.4069 110.2356 111.6532 112.4286 110.2735 114.5034 108.5998 108.9783 110.6985 108.3731 105.2727 112.6234 108.4516 109.9289 109.4277 111.4389 104.6205 109.8435 112.7626 108.437 110.233 108.9989 106.4358 110.1167 112.775 107.9575 110.2014 109.0527 106.5937 120.2277 120.2001 119.5631 120.106 120.4707 119.4187 110.8958 112.0741 111.0161 106.8697 107.8788 107.9048 110.8926 112.0205 110.9598 107.0988 107.8932 107.7832 120.156 119.1695 120.668 120.3795 119.3344 120.2855 120.0207 120.3445 119.6346 120.0417 120.2326 119.7255 120.2147 119.8647 119.9206 120.0577 119.9038 120.0384 120.293 119.7453 119.9617 120.3314 119.7361 119.9325 119.7521 120.0853 120.1626 119.7709 120.0675 120.1616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 40 40 40 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 1 1 1 9 9 9 26 26 26 1 1 1 8 8 8 26 26 26 2 2 2 7 7 7 27 27 27 2 2 2 6 6 6 27 27 27 4 4 32 32 33 33 4 4 34 34 35 35 3 3 3 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 8 8 18 18 8 8 16 16 9 9 19 19 9 9 17 17 12 12 47 47 13 13 48 48 12 12 49 49 13 13 50 50 16 16 51 51 17 17 52 52 18 18 53 53 19 19 54 54 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 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 4 4 4 7 7 7 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 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 24 24 24 24 25 25 25 25 8 9 26 5 30 31 6 7 27 5 28 29 5 28 29 14 36 37 14 36 37 15 38 39 15 38 39 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 3 28 29 3 28 29 3 28 29 1 30 31 1 30 31 1 30 31 16 18 16 18 16 18 17 19 17 19 17 19 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 20 47 20 47 22 49 22 49 21 48 21 48 23 50 23 50 24 51 24 51 25 52 25 52 24 53 24 53 25 54 25 54 22 55 22 55 23 56 23 56 20 55 20 55 21 56 21 56 77.8183 -160.8319 -42.3727 164.3394 -77.0125 44.4142 163.3928 43.1118 -77.1893 -86.1455 154.3815 35.5766 148.9214 29.4484 -89.3565 159.4007 -77.2222 40.3795 -75.5452 47.8319 165.4335 -72.9106 50.6374 168.132 162.4217 -74.0303 43.4643 70.3935 -165.3269 -51.1446 -44.4898 79.7898 -166.0279 -170.1137 -45.8341 68.3483 90.1282 -31.1318 -144.9613 -150.6946 88.0455 -25.784 -26.1251 -147.385 98.7854 179.7561 -59.6124 54.7825 -61.6723 58.9591 173.354 63.9024 -175.4661 -61.0712 -59.8826 -176.9387 58.5074 -174.8613 68.0827 -56.4713 58.4904 -58.5657 176.8804 -53.7922 127.3082 -176.9488 4.1516 68.0771 -110.8225 -56.4094 124.3764 64.2927 -114.9215 179.5097 0.2955 -51.6532 67.6886 -171.5679 -176.5013 -57.1595 63.584 67.0225 -173.6358 -52.8922 -52.506 67.0885 -172.3995 -177.5399 -57.9454 62.5666 65.7797 -174.6258 -54.1138 -178.8194 2.0983 0.0872 -178.9951 178.7286 -1.1469 -0.1783 179.9462 -179.2527 1.04 -0.0302 -179.7376 179.1619 -0.6772 -0.0576 -179.8967 0.0863 -179.897 179.1547 -0.8287 0.0864 -179.9799 179.7909 -0.2754 0.0967 -179.9114 179.9731 -0.035 0.0897 -179.8876 179.9297 -0.0476 -0.1685 179.882 179.8148 -0.1347 -0.0544 179.8847 -179.988 -0.0489 0.0769 -179.9736 -179.9149 0.0345 -0.0336 -179.9726 179.9436 0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 336 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 56 56 56 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= 22578 NPrTT= 113193 LenC2= 19035 LenP2D= 57240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.81D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00138 0.00215 0.00276 0.00344 0.00359 0.00438 0.00480 0.00504 0.00568 0.00750 0.01150 0.01208 0.01499 0.01532 0.01768 0.02023 0.02056 0.02075 0.02081 0.02086 0.02103 0.02104 0.02107 0.02108 0.02110 0.02115 0.02116 0.02117 0.02125 0.02130 0.02140 0.02489 0.04049 0.04166 0.04258 0.04342 0.04473 0.04570 0.04890 0.05026 0.05311 0.05366 0.05392 0.05420 0.05446 0.05500 0.05509 0.05599 0.05641 0.05738 0.05937 0.06047 0.07254 0.07707 0.09128 0.09341 0.09428 0.09695 0.09838 0.11138 0.12794 0.12889 0.12945 0.13189 0.13376 0.13723 0.15386 0.15901 0.15963 0.15971 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16003 0.16011 0.16015 0.16035 0.16044 0.16091 0.16178 0.16558 0.17805 0.19126 0.19578 0.19719 0.19883 0.21720 0.21906 0.22000 0.22002 0.22038 0.22332 0.22569 0.23188 0.23397 0.23600 0.24044 0.24712 0.25889 0.26422 0.26791 0.28399 0.28730 0.29249 0.29596 0.29829 0.30446 0.31321 0.31932 0.32232 0.32241 0.32275 0.32297 0.32322 0.32383 0.32420 0.32438 0.32579 0.32691 0.32732 0.32966 0.32979 0.33253 0.33299 0.33536 0.33732 0.33855 0.33957 0.34194 0.34209 0.34327 0.34482 0.34568 0.34910 0.34961 0.34976 0.35023 0.35076 0.35115 0.35131 0.35245 0.35500 0.38305 0.39830 0.40515 0.41615 0.41643 0.41726 0.42239 0.45143 0.45358 0.45493 0.45833 0.45867 0.45924 0.46235 0.47936 0.53301 RFO step: Lambda=-1.79676016D-08. 1 2 0.00095280 0.00000038 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2.80511 2.78544 2.78009 1.87790 2.80894 2.81662 2.81343 2.94161 2.91270 2.10284 2.90694 2.89743 2.10272 2.08761 2.10724 2.09228 2.10190 2.87792 2.09297 2.09484 2.88397 2.09457 2.09089 2.91119 2.11582 2.08973 2.91124 2.11580 2.08819 2.68559 2.68106 2.68503 2.68268 2.08654 2.08812 2.09003 2.08677 2.08830 2.09003 2.66897 2.06886 2.67017 2.06925 2.67229 2.07432 2.67071 2.07421 2.67387 2.07167 2.67209 2.07150 2.67073 2.07130 2.67149 2.07149 2.07099 2.07083 1.99759 1.85767 1.95907 1.97090 1.96758 1.93387 1.86623 1.88368 1.97624 1.88317 1.91889 1.85433 1.92377 1.91193 1.96466 1.92474 1.88432 1.95465 1.91330 1.96392 1.88173 1.88561 1.86048 1.83784 1.95793 1.91152 1.91995 1.92810 1.90781 2.01766 1.87368 1.87923 1.90941 1.92197 1.85447 2.01986 1.86644 1.89484 1.92596 1.90315 1.84541 1.97217 1.94044 1.88034 1.91768 1.89523 1.85318 1.97286 1.94322 1.87869 1.91475 1.89256 1.85706 2.11665 2.10126 2.06526 2.13510 2.08580 2.06214 1.92306 1.95428 1.92766 1.88246 1.89706 1.87753 1.92345 1.95374 1.92675 1.88544 1.89627 1.87643 2.10699 2.07729 2.09875 2.10849 2.08611 2.08858 2.11362 2.08276 2.08678 2.11512 2.08191 2.08616 2.10118 2.08990 2.09211 2.10220 2.08673 2.09424 2.09481 2.09260 2.09577 2.09601 2.09145 2.09572 2.08450 2.09944 2.09924 2.08239 2.10072 2.10007 1.42738 -2.69465 -0.63093 3.08901 -1.10606 1.01561 2.99762 0.86430 -1.20665 -1.46479 2.73055 0.66345 2.57078 0.48293 -1.58417 2.70186 -1.41553 0.60826 -1.33197 0.83383 2.85762 -1.30488 0.85971 2.88872 2.73509 -1.38350 0.64550 1.24392 -2.90318 -0.91286 -0.85279 1.28330 -3.00957 -2.98065 -0.84456 1.14576 1.43296 -0.72055 -2.70432 -2.71538 1.41429 -0.56948 -0.60763 -2.76114 1.53827 3.08197 -1.09495 0.90951 -1.09406 1.01221 3.01666 1.01148 3.11774 -1.16099 -0.96325 -3.07638 1.09903 -3.03008 1.13997 -0.96780 1.12452 -0.98862 -3.09639 -1.11172 2.03423 3.05449 -0.08274 1.02247 -2.11477 -0.69193 2.46854 1.43004 -1.69268 -2.83345 0.32702 -1.02054 1.07456 -3.11665 3.08442 -1.10367 0.98831 1.06450 -3.12359 -1.03161 -1.02225 1.07653 -3.11704 3.08082 -1.10359 0.98602 1.05936 -3.12505 -1.03544 -3.13745 0.02316 -0.00013 -3.12270 3.13582 0.00127 -0.00154 -3.13609 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0.00010 0.00008 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00005 -0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 2.80514 2.78547 2.78004 1.87791 2.80891 2.81668 2.81347 2.94160 2.91273 2.10284 2.90701 2.89737 2.10273 2.08762 2.10723 2.09229 2.10189 2.87791 2.09297 2.09483 2.88392 2.09457 2.09089 2.91118 2.11579 2.08974 2.91122 2.11580 2.08820 2.68558 2.68104 2.68502 2.68266 2.08654 2.08811 2.09003 2.08677 2.08828 2.09002 2.66894 2.06886 2.67015 2.06926 2.67229 2.07431 2.67069 2.07420 2.67387 2.07167 2.67208 2.07150 2.67071 2.07130 2.67148 2.07148 2.07098 2.07083 1.99759 1.85764 1.95913 1.97102 1.96749 1.93380 1.86623 1.88365 1.97631 1.88316 1.91892 1.85434 1.92377 1.91188 1.96472 1.92467 1.88435 1.95456 1.91336 1.96394 1.88184 1.88552 1.86048 1.83785 1.95792 1.91148 1.91993 1.92813 1.90783 2.01759 1.87367 1.87923 1.90942 1.92200 1.85452 2.01983 1.86642 1.89492 1.92593 1.90318 1.84537 1.97210 1.94042 1.88035 1.91771 1.89528 1.85318 1.97291 1.94322 1.87862 1.91479 1.89253 1.85706 2.11664 2.10126 2.06528 2.13504 2.08586 2.06214 1.92306 1.95423 1.92771 1.88245 1.89706 1.87754 1.92343 1.95379 1.92674 1.88546 1.89625 1.87640 2.10698 2.07727 2.09877 2.10850 2.08611 2.08857 2.11361 2.08277 2.08678 2.11511 2.08189 2.08618 2.10118 2.08991 2.09210 2.10219 2.08674 2.09424 2.09481 2.09260 2.09577 2.09601 2.09146 2.09570 2.08451 2.09943 2.09924 2.08240 2.10072 2.10006 1.42721 -2.69476 -0.63102 3.08881 -1.10627 1.01538 2.99797 0.86456 -1.20640 -1.46429 2.73093 0.66378 2.57124 0.48328 -1.58388 2.70138 -1.41604 0.60775 -1.33231 0.83347 2.85726 -1.30509 0.85960 2.88856 2.73476 -1.38373 0.64524 1.24391 -2.90322 -0.91286 -0.85281 1.28325 -3.00958 -2.98074 -0.84469 1.14568 1.43334 -0.72011 -2.70386 -2.71503 1.41471 -0.56905 -0.60723 -2.76068 1.53876 3.08100 -1.09583 0.90864 -1.09498 1.01137 3.01584 1.01059 3.11694 -1.16178 -0.96301 -3.07613 1.09925 -3.02990 1.14017 -0.96764 1.12473 -0.98840 -3.09621 -1.11197 2.03391 3.05429 -0.08301 1.02219 -2.11511 -0.69261 2.46783 1.42929 -1.69346 -2.83424 0.32621 -1.02068 1.07436 -3.11683 3.08434 -1.10380 0.98819 1.06436 -3.12378 -1.03179 -1.02189 1.07692 -3.11665 3.08109 -1.10328 0.98633 1.05963 -3.12474 -1.03513 -3.13755 0.02313 -0.00016 -3.12267 3.13593 0.00135 -0.00150 -3.13607 -3.12421 0.01401 -0.00123 3.13700 3.12059 -0.02103 -0.00293 3.13863 0.00178 -3.14030 3.12405 -0.01802 0.00457 3.14004 -3.13365 0.00182 0.00155 -3.13843 3.13611 -0.00388 0.00378 -3.14141 -3.13779 0.00022 -0.00173 3.13807 3.14034 -0.00304 -0.00372 3.13863 -3.13916 0.00318 0.00008 -3.13971 3.14006 0.00027 -0.00041 3.14043 -3.13840 0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.004224 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.130626e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 4 7 5 40 6 10 11 8 9 26 6 7 27 28 29 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 18 17 19 41 42 43 44 45 46 20 47 21 48 22 49 23 50 24 51 25 52 24 53 25 54 55 56 1.4844 1.474 1.4712 0.9937 1.4864 1.4905 1.4888 1.5566 1.5413 1.1128 1.5383 1.5333 1.1127 1.1047 1.1151 1.1072 1.1123 1.5229 1.1076 1.1085 1.5261 1.1084 1.1065 1.5405 1.1196 1.1058 1.5406 1.1196 1.105 1.4212 1.4188 1.4209 1.4196 1.1042 1.105 1.106 1.1043 1.1051 1.106 1.4124 1.0948 1.413 1.095 1.4141 1.0977 1.4133 1.0976 1.415 1.0963 1.414 1.0962 1.4133 1.0961 1.4137 1.0962 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 4 5 6 6 10 1 1 1 8 8 9 2 2 2 6 6 7 3 3 3 5 5 28 1 1 1 5 5 30 4 4 4 12 12 32 4 4 4 13 13 34 3 3 3 14 14 36 3 3 3 15 15 38 8 8 16 9 9 17 10 10 10 41 41 42 11 11 11 44 44 45 12 12 20 13 13 21 12 12 22 13 13 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 7 40 10 11 11 8 9 26 9 26 26 6 7 27 7 27 27 5 28 29 28 29 29 5 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 18 18 17 19 19 41 42 43 42 43 43 44 45 46 45 46 46 20 47 47 21 48 48 22 49 49 23 50 50 24 51 51 25 52 52 24 53 53 25 54 54 22 55 55 23 56 56 114.4535 106.4368 112.2462 112.9242 112.7338 110.8025 106.9268 107.9269 113.23 107.8978 109.9443 106.245 110.2238 109.5454 112.5668 110.2796 107.9635 111.9931 109.6243 112.5244 107.8151 108.0376 106.5977 105.3006 112.1809 109.5217 110.0049 110.4718 109.3094 115.6033 107.3541 107.672 109.4012 110.1207 106.2534 115.7297 106.9392 108.5663 110.3493 109.0424 105.734 112.997 111.179 107.7356 109.8748 108.5885 106.1794 113.0365 111.3382 107.6412 109.707 108.4358 106.4016 121.2752 120.3934 118.3309 122.3322 119.5073 118.152 110.1834 111.9722 110.4466 107.8571 108.6934 107.5745 110.2057 111.9413 110.3946 108.0279 108.6482 107.5114 120.7217 119.0199 120.2494 120.8077 119.5255 119.6666 121.1018 119.3332 119.5638 121.1875 119.2845 119.5281 120.3887 119.7424 119.8689 120.4474 119.5606 119.9911 120.0236 119.8974 120.0789 120.0924 119.8312 120.0761 119.4331 120.2892 120.2776 119.3123 120.3624 120.3253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 40 40 40 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 1 1 1 9 9 9 26 26 26 1 1 1 8 8 8 26 26 26 2 2 2 7 7 7 27 27 27 2 2 2 6 6 6 27 27 27 4 4 32 32 33 33 4 4 34 34 35 35 3 3 3 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 8 8 18 18 8 8 16 16 9 9 19 19 9 9 17 17 12 12 47 47 13 13 48 48 12 12 49 49 13 13 50 50 16 16 51 51 17 17 52 52 18 18 53 53 19 19 54 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 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 4 4 4 7 7 7 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 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 24 24 24 24 25 25 25 8 9 26 5 30 31 6 7 27 5 28 29 5 28 29 14 36 37 14 36 37 15 38 39 15 38 39 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 3 28 29 3 28 29 3 28 29 1 30 31 1 30 31 1 30 31 16 18 16 18 16 18 17 19 17 19 17 19 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 20 47 20 47 22 49 22 49 21 48 21 48 23 50 23 50 24 51 24 51 25 52 25 52 24 53 24 53 25 54 25 54 22 55 22 55 23 56 23 56 20 55 20 55 21 56 21 81.7827 -154.3923 -36.1498 176.9872 -63.3723 58.19 171.751 49.5205 -69.136 -83.9264 156.449 38.0127 147.2946 27.6699 -90.7663 154.8053 -81.1036 34.851 -76.3161 47.775 163.7296 -74.7643 49.258 165.5112 156.7091 -79.2686 36.9846 71.2711 -166.3399 -52.3032 -48.8612 73.5278 -172.4356 -170.7785 -48.3895 65.6472 82.1027 -41.2846 -154.9461 -155.5799 81.0328 -32.6287 -34.8146 -158.2019 88.1365 176.5839 -62.736 52.1108 -62.6849 57.9952 172.842 57.9533 178.6334 -66.5198 -55.1899 -176.2636 62.9699 -173.6108 65.3155 -55.451 64.4301 -56.6436 -177.41 -63.6968 116.553 175.0094 -4.7408 58.5831 -121.1671 -39.6447 141.4368 81.935 -96.9835 -162.3446 18.7369 -58.4727 61.5675 -178.5708 176.7243 -63.2356 56.6261 60.9912 -178.9686 -59.1069 -58.5703 61.6805 -178.5932 176.5178 -63.2313 56.4949 60.6967 -179.0524 -59.3262 -179.7628 1.3271 -0.0075 -178.9176 179.6695 0.073 -0.088 -179.6845 -179.003 0.8031 -0.0705 179.7355 178.7961 -1.2076 -0.1675 179.8288 0.1011 -179.9273 178.9978 -1.0306 0.2614 179.911 -179.5444 0.1052 0.0902 -179.8186 179.6858 -0.223 0.2162 -179.9898 -179.7801 0.0139 -0.0991 179.7993 179.9294 -0.1723 -0.2121 179.8308 -179.8602 0.1828 0.0044 -179.894 179.913 0.0147 -0.0239 179.9332 -179.8174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:14,15,10,11,24,25,20,22,21,23,16,18,17,19,8,9,6,7,12,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:56OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s1s5;s4;s4;s3;s3;s8;s9;s10;s11;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2087902 0.1414065 0.0942954 -9.93568 -9.91597 -9.91576 -9.91184 -9.90716 -9.90589 -9.89979 -9.89919 -9.89869 -9.89801 -9.89739 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-0.00074 -0.00134 -0.00098 -0.00005 0.00093 0.00063 -0.00410 -0.00457 0.00638 -0.00578 -0.00010 0.00192 0.00205 0.00031 -0.00223 -0.00762 0.00277 -0.00387 0.03902 -0.05144 0.00688 -0.01073 -0.00186 -0.03068 0.04095 -0.01076 0.00453 -0.04739 -0.00888 0.01928 -0.02126 0.02611 -0.02239 -0.01761 0.01264 -0.01464 0.04363 0.04004 -0.13495 -0.04147 -0.01358 -0.03487 0.01354 -0.01901 -0.00364 0.00727 -0.02428 -0.02045 0.06033 -0.03009 -0.02976 -0.10298 0.00590 -0.00173 -0.02531 0.01187 -0.00345 0.00826 -0.00476 -0.01316 -0.00017 -0.01191 -0.00395 -0.00438 -0.00438 0.00189 0.00063 -0.18621 0.15862 -0.03309 -0.05316 0.05449 -0.15904 -0.03640 0.06749 -0.22624 0.26649 0.14524 -0.02264 0.34228 -0.49229 -0.09978 0.20260 0.03653 -0.06156 -0.42849 0.17763 0.22076 -0.06467 0.01436 -0.20056 0.21820 0.03593 -0.32044 0.02113 -0.20080 0.31544 -0.06244 0.24448 0.11317 0.18927 0.01054 0.12602 0.07237 0.10232 -0.04013 0.03821 -0.08696 0.11769 0.00927 -0.11340 0.22075 -0.59018 1.03405 0.02762 0.42515 0.16986 -0.02655 -0.06642 0.20935 -0.18768 0.11512 -0.06272 -0.08303 0.07251 -0.18868 0.08085 0.13802 -0.02884 0.06669 -0.20015 0.05152 -0.14011 0.19869 0.19702 0.38215 -0.21226 -0.35751 -0.80693 0.92326 1.73839 -0.19378 -0.59410 -0.16984 1.37351 -1.14207 -1.21026 0.31885 0.01540 0.37875 0.29599 -0.33779 0.24524 -0.09630 0.00421 0.37293 -0.09418 0.18143 -0.12009 -0.27231 0.11165 -0.16849 -0.06781 0.13603 -0.38701 0.23857 -0.24034 0.05369 0.05618 0.16002 -0.05430 -0.37391 0.31347 0.07715 0.81016 0.18991 0.39819 -0.09561 0.66985 -1.22384 2.11385 2.16139 0.45695 1.43588 -0.78905 -0.66790 -0.08283 0.55452 -0.66371 -0.36491 -0.00571 -0.31618 0.04782 -0.01960 -0.10065 0.00095 -0.14341 -0.15703 -0.06967 0.14888 -0.08399 0.13196 -0.12352 -0.51427 0.20820 0.08458 0.05967 0.10077 0.49145 -0.11742 0.38329 -0.46199 -0.21832 -0.28916 -0.03453 0.53749 -0.14017 -0.14874 0.01713 0.04366 -0.48070 0.23298 -0.12693 0.42144 -1.18372 0.28036 -0.23554 0.32225 -0.24457 0.71183 -1.67054 0.46491 -0.66278 -1.41143 1.40749 -1.41152 0.08464 -0.04218 -0.41966 -0.14239 -0.86186 -0.95369 1.37114 -0.28816 1.29385 -0.33400 0.00396 -0.33106 0.23914 0.59451 1.84940 -1.76017 0.02087 -0.06398 -0.69285 -0.00438 0.04862 -0.06691 0.06645 0.02082 -0.03304 -0.07934 -0.08368 -0.00575 0.03457 -0.00609 -0.02511 0.03504 -0.02342 -0.00913 -0.00544 0.00006 0.00522 0.01200 0.00630 -0.03341 -0.08442 0.00264 0.03077 -0.00037 0.00770 0.01131 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.8661 0.4313 1.8899 2.1232 -138.8025 -149.5155 -150.9881 -3.3066 -5.8006 -3.5544 7.6328 -3.0801 -4.5527 -3.3066 -5.8006 -3.5544 -42.7362 36.5301 -7.3408 -48.4303 -31.3549 6.8484 -15.9773 28.1084 -12.3465 -25.3603 -8465.2645 -5524.3989 -1179.9979 277.4501 53.5440 201.4171 -347.5787 162.8187 -336.9303 -2355.4733 -1698.4754 -1168.1235 -89.0526 58.4224 51.0634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:14,15,10,11,24,25,20,22,21,23,16,18,17,19,8,9,6,7,12,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:56OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s1s5;s4;s4;s3;s3;s8;s9;s10;s11;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2007559 0.1356265 0.0902128 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= 299 299 299 299 299 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 22578 NPrTT= 113193 LenC2= 18875 LenP2D= 56426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.57D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 296 296 296 296 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1060.19421362026 -1060.35452401281 -0.160310392549 -1060.64539892482 -0.290874912010 -1060.65230142482 -0.006902500000 -1060.65911901034 -0.006817585519 -1060.65928188199 -0.000162871650 -1060.65930711856 -0.000025236568 -1060.65950367332 -0.000196554766 -1060.65951553976 -0.000011866436 -1060.65951372631 0.000001813448 -1060.65951608402 -0.000002357709 -1060.65951609945 -0.000000015434 -1060.65951609999 -0.000000000533 -1060.65951610004 -0.000000000052 -1060.65951609998 0.000000000059 -1060.65951610 15 1.056016276340e+03 -6.853667215892e+03 2.544236961718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 939524096 MDV= 939323955 LenX= 939323955 LenY= 939226170 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. 3.40759397e-01 1.69682579e-01 7.43537420e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 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 1 1 1 1 1 1 1 -0.001761460 -0.005749531 -0.010164087 -0.018771904 -0.012958136 -0.009412515 0.011434887 -0.012373525 -0.011092268 -0.003340258 0.006796704 -0.000389909 0.008020760 -0.010128773 0.005486085 -0.000471495 0.008003743 0.005321590 0.010985141 0.010459369 -0.008408778 0.004395353 -0.004105007 0.012226023 -0.006406672 0.012201780 0.000500092 -0.009098956 0.004467939 0.004760977 -0.000843135 0.011223800 0.002925283 -0.000561847 -0.006772365 0.006872401 0.001787769 0.009807699 0.000407373 0.000742266 0.004008718 -0.000237404 0.000660075 -0.000510365 0.003294756 0.006705629 -0.005680332 -0.006190522 0.006539738 -0.001681269 -0.003650071 -0.001579604 0.000657114 0.001860959 -0.002541675 0.001326440 0.001539606 0.003519992 0.002316387 -0.008556582 0.004798353 -0.008467433 -0.004854682 -0.005434672 0.008482934 0.005193524 -0.010436792 -0.000925276 0.003747525 -0.000362402 0.008741249 -0.005019179 -0.005165186 -0.008454842 -0.001621258 -0.001796463 0.001633895 0.000539735 0.004733762 0.002801681 0.006902251 -0.000599446 0.006716255 -0.001130310 0.002489133 0.001989556 -0.001784895 0.005281939 -0.003348301 0.000894365 0.000868227 -0.006377681 0.001645323 -0.000767053 0.000575041 -0.001811914 -0.001580200 -0.003111854 0.000141555 0.002608778 -0.001978850 0.007128888 -0.000646377 -0.003654841 0.000830617 0.001570497 -0.003873870 -0.001087215 0.001820478 -0.002438726 0.003866108 0.000465235 -0.002561017 -0.003572289 -0.005047696 -0.002837822 -0.001331111 0.010202266 0.001913705 -0.004014256 -0.004269637 0.000890192 0.000689755 0.005140886 -0.001609027 0.002531863 0.004293223 0.003830320 -0.004898583 -0.000185995 0.004873770 0.000798736 -0.003527174 -0.004531856 -0.000909645 0.004349934 -0.004471568 0.003972196 -0.000077306 0.000724120 0.000322666 -0.007509094 -0.000740116 0.003843482 -0.002313791 -0.001867394 0.005891912 -0.001414826 0.005179146 0.002644843 0.002175032 0.000826069 -0.004644382 0.001825469 -0.003609584 -0.002309201 -0.002508416 0.004276849 0.002149408 -0.004895783 -0.000644029 0.001569062 -0.000412688 0.005428847 -0.002508889 -0.003086819 -0.004689932 -0.000899016 0.018771904 0.005237367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.67865183820 -1060.67868334315 -0.000031504945 -1060.67868320530 0.000000137842 -1060.67868350699 -0.000000301687 -1060.67868351658 -0.000000009593 -1060.67868351832 -0.000000001739 -1060.67868351835 -0.000000000028 -1060.67868351838 -0.000000000033 -1060.67868352 8 1.055068905139e+03 -6.778070465319e+03 2.506988059651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 939524096 MDV= 939323955 LenX= 939323955 LenY= 939226170 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768578 -18.749249 -13.987710 -9.957294 -9.946508 -9.939506 -9.919081 -9.918860 -9.916129 -9.912681 -9.910184 -9.904541 -9.903972 -9.902853 -9.902546 -9.902323 -9.900936 -9.899430 -9.899116 -9.898315 -9.898053 -9.897509 -9.894479 -9.884110 -9.883414 -0.940851 -0.913199 -0.834376 -0.775435 -0.770894 -0.729016 -0.696058 -0.692891 -0.686725 -0.669815 -0.666825 -0.661021 -0.643463 -0.615354 -0.601430 -0.559995 -0.550868 -0.542240 -0.538218 -0.537298 -0.522361 -0.506425 -0.499943 -0.461322 -0.457485 -0.452790 -0.444575 -0.432065 -0.419676 -0.412730 -0.407795 -0.404452 -0.401495 -0.398872 -0.393549 -0.390969 -0.378951 -0.371387 -0.368641 -0.366848 -0.363021 -0.355864 -0.350392 -0.342395 -0.341387 -0.337417 -0.331675 -0.325591 -0.315462 -0.314599 -0.311861 -0.309227 -0.305940 -0.297867 -0.293447 -0.292799 -0.291230 -0.289610 -0.288682 -0.271785 -0.269804 -0.224805 -0.220566 -0.219611 -0.215596 -0.212570 -0.203840 -0.161999 -0.036096 -0.035168 -0.032488 -0.028598 0.035457 0.071230 0.073922 0.078403 0.082098 0.089364 0.095055 0.098539 0.099901 0.103156 0.107574 0.114015 0.114799 0.120973 0.122673 0.126804 0.128774 0.131308 0.134924 0.137355 0.139303 0.141489 0.142051 0.145762 0.152200 0.156555 0.159567 0.162708 0.166519 0.170751 0.172866 0.174805 0.179413 0.183817 0.185124 0.190448 0.193454 0.198106 0.202692 0.206607 0.213346 0.215826 0.217738 0.221879 0.224209 0.229825 0.234734 0.239402 0.247003 0.250515 0.261783 0.266847 0.272490 0.278164 0.281158 0.283513 0.287476 0.291491 0.298901 0.300710 0.305964 0.307892 0.315386 0.321128 0.325155 0.329301 0.334382 0.342204 0.344797 0.350074 0.351307 0.355842 0.359461 0.362476 0.366069 0.369227 0.372498 0.377268 0.380112 0.383700 0.392367 0.395854 0.403629 0.404631 0.409104 0.409918 0.413097 0.418410 0.424920 0.429625 0.434447 0.437995 0.443318 0.448225 0.450451 0.454234 0.464895 0.470744 0.474416 0.483102 0.487207 0.492934 0.502802 0.506233 0.509149 0.511272 0.523408 0.537387 0.549679 0.562299 0.574066 0.586569 0.599212 0.612492 0.620429 0.624550 0.634854 0.638933 0.646339 0.655234 0.676060 0.694811 0.711382 0.713325 0.732599 0.748968 0.759238 0.772627 0.778050 0.819742 0.830896 0.841116 0.863514 0.873666 0.899656 0.903073 0.907842 0.915031 0.916872 0.924786 0.925405 0.935848 0.943375 0.944737 0.965559 0.975305 0.984649 0.994553 1.000321 1.003593 1.027020 1.040819 1.043004 1.051265 1.056357 1.065122 1.073265 1.079893 1.089740 1.094230 1.099444 1.110956 1.114317 1.120110 1.132009 1.135127 1.147091 1.169735 1.178264 1.186205 1.205873 1.218712 1.222174 1.231565 1.257167 1.280715 1.290800 1.313674 1.327759 1.359755 1.377214 1.383921 1.402156 1.418603 1.464824 1.499089 1.516095 1.517805 1.724116 1.766540 22.299439 22.366129 22.483741 22.512600 22.531334 22.555594 22.558119 22.560057 22.564214 22.571620 22.610664 22.638481 22.644384 22.646774 22.650182 22.655542 22.677517 22.691449 22.698461 22.716578 22.784105 22.791496 31.540034 41.523925 41.547091 29.117861 29.118461 22.049899 15.960059 15.958905 15.957640 15.959117 15.959247 15.957179 15.955614 15.955840 15.955753 15.955948 15.955839 15.956225 15.955087 15.955912 15.955674 15.956241 15.954894 15.955131 15.954510 15.954236 15.957095 15.957097 2.391557 2.576530 1.728636 1.480407 1.481443 1.508834 1.569235 1.548254 1.391452 1.602907 1.599391 1.601226 1.594342 1.516689 1.569308 1.383606 1.538238 1.425789 1.506777 1.458940 1.446434 1.391397 1.367984 1.096194 1.245328 1.195281 1.194094 1.178913 1.235126 1.221320 1.235178 1.266056 1.253788 1.258445 1.250426 1.223601 1.090185 1.232380 1.191948 1.189176 1.236643 1.255888 1.344659 1.204349 1.268815 1.171357 1.311958 1.245986 1.351525 0.999405 1.250816 1.197257 1.066583 1.520083 1.370845 1.356430 1.448893 1.323422 1.403566 1.917765 1.978530 1.371295 1.305753 1.130585 1.407858 2.188787 1.631419 1.707703 1.362840 1.397057 1.359669 1.419929 1.884427 1.105278 1.342501 1.292778 1.524478 1.152298 1.193439 1.209941 1.283616 1.610699 1.483926 1.349327 1.294461 1.361180 1.381282 1.394952 1.211665 1.271632 1.256434 1.284272 1.177071 1.237697 1.226619 1.251906 1.305879 1.250804 1.219092 1.165849 1.200040 1.223616 1.357319 1.508203 1.207911 1.168055 1.160373 1.363989 1.223913 1.267681 1.344137 1.428353 1.263152 1.260795 1.291266 1.262612 1.112644 1.255386 1.349922 1.240224 1.225976 1.533815 1.512984 1.538780 1.394407 1.586189 1.278995 1.424633 1.318137 1.560722 1.435306 1.404442 1.510814 1.533786 1.474055 1.673247 1.527805 1.648356 1.869887 1.739924 1.483426 1.631961 1.583536 1.896759 1.756974 1.826709 1.789833 1.947457 1.658733 2.099884 1.821917 1.503148 2.207420 1.928109 1.939488 1.841050 1.702197 1.846937 1.875428 1.917791 2.022313 2.029025 2.109681 1.961634 2.093020 1.963641 2.174990 1.730200 2.395685 2.023844 1.872047 1.885000 1.808794 1.975471 1.976445 1.921575 1.980762 2.093717 2.081648 1.940078 1.902645 1.938492 2.027356 2.200457 2.153333 2.029726 2.436403 2.278327 2.948004 3.014056 2.048049 2.106022 1.911362 2.116021 2.335973 2.598823 2.482786 2.365454 2.376564 2.395707 2.384423 2.588373 2.563575 2.520503 2.696369 2.849428 2.930463 2.939292 2.983789 2.976043 2.930068 2.937042 2.946286 2.919285 2.860137 2.917983 2.983649 2.877631 2.969892 2.965189 2.971246 2.732016 3.025851 2.749938 2.875829 2.771211 2.861462 2.782141 2.820351 2.751782 2.943346 2.743095 2.737803 2.689469 2.667391 2.670017 2.750763 2.604639 2.680749 2.667196 2.661799 2.682716 2.694932 2.672675 2.695628 2.733371 2.835585 2.840601 2.892579 2.783089 2.821558 2.769521 2.776985 2.826571 2.790898 2.987617 3.032265 2.967478 3.214653 3.751016 4.820505 5.224978 57.410259 57.406139 57.407823 57.404794 57.415458 57.409758 57.410266 57.406257 57.405704 57.405408 57.397584 57.384288 57.385531 57.394362 57.393378 57.386261 57.389085 57.395615 57.386464 57.390445 57.381735 57.381445 80.072522 105.848699 105.844683 1.055068905139D+03 PT13851.600S 2017-11-24T08:49:44.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13232 0.85942 0.93486 0.92698 1.04006 1.27510 1.12390 0.22063 0.43867 0.35971 1.13230 0.85948 0.94001 0.91928 0.99063 1.18049 1.28248 0.21444 0.43384 0.49419 1.15953 0.83076 0.83696 0.79109 0.94837 1.02100 1.00451 0.14414 0.20753 0.18861 1.17448 0.81396 0.74718 0.54915 0.81071 0.92292 0.80491 -0.02369 0.13373 0.03737 1.17445 0.81397 0.74875 0.54091 0.81448 0.86643 0.86426 0.03291 0.10041 0.12738 1.17434 0.81412 0.73159 0.65180 0.82998 0.87493 0.92404 0.07416 0.13367 0.19604 1.17439 0.81409 0.75024 0.59385 0.78086 0.90497 0.91596 0.06631 0.17993 0.10609 1.17422 0.81408 0.71934 0.69938 0.92196 0.87451 0.89808 0.27168 0.06988 0.20291 1.17420 0.81402 0.71930 0.72463 0.88671 0.89425 0.91771 0.13230 0.11979 0.22277 1.17436 0.81423 0.73446 0.61620 0.89528 0.87201 0.85267 0.13783 0.09187 0.12893 1.17436 0.81424 0.73448 0.61248 0.86901 0.89013 0.86195 0.13574 0.13883 0.07907 1.17437 0.81391 0.75823 0.36742 0.80670 0.89823 0.89428 0.07993 -0.11181 -0.19633 1.17438 0.81390 0.75749 0.37891 0.90829 0.89073 0.79753 -0.16337 -0.13959 0.09234 1.17423 0.81432 0.72801 0.66762 0.91843 0.88947 0.91278 0.21026 0.17196 0.20539 1.17423 0.81432 0.72802 0.67272 0.91060 0.92583 0.88419 0.19910 0.22572 0.15908 1.17435 0.81397 0.75233 0.54617 0.80856 0.93366 0.89210 0.23362 0.10738 0.10785 1.17434 0.81389 0.75533 0.50359 0.91819 0.90522 0.80893 0.14344 0.05526 0.20934 1.17436 0.81402 0.75228 0.53635 0.81313 0.91231 0.90527 0.23698 0.09824 0.23028 1.17436 0.81401 0.75203 0.54056 0.90563 0.91428 0.81029 0.12265 0.18855 0.24814 1.17438 0.81409 0.75482 0.51956 0.80243 0.91223 0.90791 0.20028 -0.01741 0.18216 1.17438 0.81410 0.75507 0.51814 0.90816 0.91663 0.79907 0.00827 0.13915 0.22012 1.17439 0.81412 0.75557 0.50969 0.80667 0.92123 0.89368 0.20648 0.10704 0.03627 1.17439 0.81411 0.75625 0.50902 0.92371 0.89961 0.79683 0.16768 -0.00750 0.18980 1.17438 0.81415 0.75467 0.52332 0.80424 0.92614 0.89246 0.17163 0.13172 0.05752 1.17438 0.81415 0.75444 0.52161 0.90774 0.91452 0.80144 0.05070 0.12871 0.18345 0.51648 0.26491 0.51619 0.28339 0.51178 0.27395 0.51310 0.25927 0.51386 0.26264 0.51696 0.28253 0.51208 0.26299 0.50961 0.26370 0.50225 0.24524 0.51179 0.27113 0.51497 0.29192 0.51526 0.27713 0.51530 0.29252 0.51473 0.28476 0.48278 0.18227 0.51065 0.25984 0.51649 0.27245 0.51405 0.27243 0.51171 0.26097 0.51653 0.27060 0.51390 0.27062 0.51259 0.20792 0.52500 0.30267 0.52139 0.24206 0.52076 0.23853 0.52012 0.25170 0.51900 0.24557 0.52019 0.25259 0.51997 0.25207 0.52015 0.24980 0.51979 0.24822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N 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 H H H H H H H 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0.51631 0.26047 0.51623 0.25649 0.51638 0.25983 0.51651 0.26010 0.51605 0.25743 0.51614 0.25701 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N 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 H H H H H H H -0.328957 -0.459891 -0.124734 0.060449 -0.086826 -0.402871 -0.267990 -0.636047 -0.579952 -0.322286 -0.316431 0.504121 0.484089 -0.674084 -0.675414 -0.372478 -0.395197 -0.448234 -0.449337 -0.230958 -0.237098 -0.225666 -0.224517 -0.245096 -0.249848 0.199173 0.187793 0.212752 0.228650 0.219234 0.193796 0.220487 0.222694 0.252836 0.214381 0.190789 0.209421 0.191091 0.203740 0.360681 0.222716 0.208701 0.209341 0.221499 0.209977 0.210197 0.254920 0.253704 0.227152 0.228474 0.223218 0.227283 0.223788 0.223392 0.226524 0.226847 0.00000 4.93584505e-01 2.57945315e-01 7.75261596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2546 0.6556 1.9705 2.4263 -138.0536 -148.2608 -153.7637 -5.1737 -4.8493 -4.4357 8.6391 -1.5681 -7.0710 -5.1737 -4.8493 -4.4357 -36.0816 20.8802 -1.2417 -48.6887 -23.4004 6.8005 -15.7563 32.9931 -15.7847 -27.5215 -8752.0624 -5867.9997 -1147.0250 323.6056 135.1192 208.6593 -275.7850 265.3978 -235.0469 -2450.5741 -1770.2481 -1243.8650 -49.8270 84.4408 68.4143 0 -1060.6786835 6.327E-9 6.984E-6 6.4229655,-1.1658443,-5.2571212,-3.8465175,-3.6053455,-3.2978175 C01 [X(C22H31N1O2)] 0.4935845 0.2579453 0.7752616 @ -0.000002094 -0.000000433 -0.000004405 0.000013220 0.000006975 0.000009500 -0.000026316 -0.000005939 -0.000021239 -0.000012936 0.000013312 0.000013454 -0.000015209 0.000008568 -0.000000410 0.000012461 -0.000008729 0.000002959 0.000012816 -0.000007701 -0.000009279 0.000020390 -0.000005519 0.000008378 -0.000003428 -0.000009682 0.000004539 0.000023946 0.000014107 -0.000004811 0.000008093 -0.000007309 0.000005143 -0.000009870 0.000002257 0.000003945 -0.000010968 0.000009474 0.000004639 -0.000004106 0.000004527 0.000002466 0.000000807 -0.000001520 -0.000007602 0.000004479 0.000010309 0.000005255 -0.000002329 0.000001502 -0.000003663 0.000004124 -0.000008594 0.000006080 0.000000054 -0.000013798 -0.000003318 -0.000001051 -0.000005105 0.000012499 -0.000000818 -0.000000254 -0.000004757 -0.000000522 -0.000002127 0.000003674 0.000007310 0.000001926 -0.000003934 -0.000006095 -0.000002142 0.000016139 0.000003674 0.000002227 -0.000007127 0.000004691 -0.000006470 -0.000004059 0.000003216 0.000008182 -0.000003377 0.000001382 -0.000002959 -0.000009409 -0.000006091 0.000007411 -0.000000511 -0.000001845 0.000000673 -0.000001638 -0.000002104 0.000002634 -0.000000561 -0.000003231 -0.000009660 0.000000219 -0.000003501 -0.000005772 0.000000309 0.000000722 -0.000000056 0.000002049 -0.000006988 0.000000674 -0.000005737 -0.000005723 0.000005478 0.000000613 -0.000004401 0.000002597 -0.000002313 0.000002160 0.000000957 -0.000009208 -0.000000148 0.000002351 -0.000001704 -0.000001159 0.000013217 -0.000006443 0.000001708 -0.000000719 0.000000511 -0.000003124 -0.000001618 -0.000001240 0.000000327 0.000002953 0.000005443 0.000002777 -0.000003704 -0.000004544 0.000008573 -0.000004318 -0.000000750 -0.000000800 -0.000000598 -0.000008475 -0.000003128 0.000001976 0.000006050 -0.000002615 -0.000002876 -0.000005228 0.000000899 -0.000003354 0.000006006 0.000003308 -0.000003117 -0.000001332 -0.000002992 0.000004902 0.000010841 -0.000000731 0.000002653 -0.000007112 -0.000000139 -0.000004367 0.000011332 0.000002123 -0.000004796 -0.000004185 0.000000270 0.000000194 0.000013420 0.000000931 0.000001198 -0.000007094 310.2408999999998 AuxInfo=1/0/N:14,15,10,11,24,25,20,22,21,23,16,18,17,19,8,9,6,7,12,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:56OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s1s5;s4;s4;s3;s3;s8;s9;s10;s11;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000215163 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:14,15,10,11,24,25,20,22,21,23,16,18,17,19,8,9,6,7,12,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:56OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s1s5;s4;s4;s3;s3;s8;s9;s10;s11;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3116.inp" -scrdir="/scratch/" chk=000215163-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 000215163 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000058 0.092088 0.023151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.791861e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2155.3347985825 312 724 312 93 93 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 56 56 56 1.00e+00 60 F C22H31NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:14,15,10,11,24,25,20,22,21,23,16,18,17,19,8,9,6,7,12,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:56OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s1s5;s4;s4;s3;s3;s8;s9;s10;s11;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2007559 0.1356265 0.0902128 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= 22578 NPrTT= 113193 LenC2= 18875 LenP2D= 56426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.57D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 291 293 293 295 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1060.23514051219 -1060.38450266704 -0.149362154855 -1060.66216422113 -0.277661554092 -1060.67047256212 -0.008308340988 -1060.67809587791 -0.007623315787 -1060.67831742756 -0.000221549651 -1060.67834634087 -0.000028913318 -1060.67835270755 -0.000006366674 -1060.67860101175 -0.000248304205 -1060.67861361112 -0.000012599370 -1060.67861294676 0.000000664363 -1060.67861375874 -0.000000811980 -1060.67861376605 -0.000000007311 -1060.67861376645 -0.000000000402 -1060.67861376654 -0.000000000089 -1060.67861376647 0.000000000077 -1060.67861377 16 1.055069427713e+03 -6.778071262814e+03 2.506988422753e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314962 IEndB= 314962 NGot= 402653184 MDV= 402452519 LenX= 402452519 LenY= 402354734 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652308 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= 700000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 3.85D+02 7.04D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 8.30D+01 1.55D+00. 168 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 2.99D-01 5.53D-02. 168 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 4.71D-05 6.01D-04. 80 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.12D-08 1.47D-05. 3 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.25D-12 7.95D-08. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.04D-15 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 758 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.164 -5.222 281.941 -16.416 -8.098 189.982 439.844 -33.522 463.197 -53.384 -12.897 349.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11036.600S 2017-11-24T09:36:03.000+01:00 -18.76857 -18.74925 -13.98767 -9.95729 -9.94650 -9.93950 -9.91906 -9.91885 -9.91611 -9.91268 -9.91019 -9.90453 -9.90397 -9.90286 -9.90255 -9.90232 -9.90093 -9.89943 -9.89911 -9.89831 -9.89806 -9.89751 -9.89447 -9.88411 -9.88342 -0.94085 -0.91320 -0.83436 -0.77544 -0.77089 -0.72901 -0.69605 -0.69289 -0.68673 -0.66981 -0.66683 -0.66102 -0.64346 -0.61535 -0.60143 -0.56000 -0.55087 -0.54224 -0.53822 -0.53730 -0.52236 -0.50642 -0.49994 -0.46132 -0.45748 -0.45279 -0.44457 -0.43206 -0.41967 -0.41273 -0.40779 -0.40445 -0.40149 -0.39887 -0.39355 -0.39097 -0.37895 -0.37138 -0.36864 -0.36685 -0.36302 -0.35586 -0.35039 -0.34240 -0.34139 -0.33742 -0.33168 -0.32559 -0.31546 -0.31460 -0.31186 -0.30923 -0.30594 -0.29787 -0.29345 -0.29280 -0.29123 -0.28961 -0.28868 -0.27178 -0.26980 -0.22480 -0.22056 -0.21961 -0.21560 -0.21257 -0.20384 -0.16198 -0.03610 -0.03516 -0.03249 -0.02859 0.03548 0.07124 0.07393 0.07842 0.08210 0.08937 0.09506 0.09855 0.09991 0.10316 0.10758 0.11403 0.11480 0.12098 0.12268 0.12680 0.12879 0.13132 0.13493 0.13737 0.13931 0.14150 0.14205 0.14577 0.15220 0.15656 0.15959 0.16271 0.16654 0.17075 0.17288 0.17480 0.17941 0.18381 0.18513 0.19045 0.19346 0.19812 0.20271 0.20662 0.21335 0.21582 0.21774 0.22189 0.22425 0.22983 0.23474 0.23941 0.24701 0.25051 0.26180 0.26686 0.27250 0.27818 0.28117 0.28353 0.28749 0.29150 0.29893 0.30070 0.30596 0.30790 0.31540 0.32114 0.32518 0.32928 0.33439 0.34222 0.34482 0.35011 0.35132 0.35584 0.35948 0.36251 0.36609 0.36925 0.37250 0.37728 0.38013 0.38372 0.39236 0.39586 0.40365 0.40462 0.40916 0.40990 0.41316 0.41843 0.42495 0.42960 0.43444 0.43800 0.44332 0.44823 0.45047 0.45425 0.46491 0.47076 0.47442 0.48310 0.48722 0.49296 0.50279 0.50624 0.50915 0.51129 0.52344 0.53740 0.54968 0.56232 0.57408 0.58659 0.59921 0.61250 0.62042 0.62455 0.63485 0.63894 0.64633 0.65525 0.67608 0.69483 0.71140 0.71332 0.73260 0.74901 0.75928 0.77261 0.77803 0.81977 0.83092 0.84111 0.86353 0.87368 0.89966 0.90308 0.90785 0.91504 0.91687 0.92479 0.92540 0.93585 0.94339 0.94473 0.96556 0.97532 0.98465 0.99456 1.00032 1.00361 1.02701 1.04083 1.04302 1.05126 1.05636 1.06512 1.07327 1.07990 1.08974 1.09423 1.09943 1.11096 1.11432 1.12012 1.13201 1.13513 1.14710 1.16976 1.17826 1.18621 1.20589 1.21871 1.22218 1.23157 1.25718 1.28072 1.29081 1.31368 1.32776 1.35976 1.37721 1.38393 1.40217 1.41862 1.46484 1.49911 1.51611 1.51786 1.72412 1.76655 22.29944 22.36613 22.48375 22.51261 22.53134 22.55560 22.55812 22.56006 22.56422 22.57162 22.61067 22.63848 22.64439 22.64678 22.65018 22.65555 22.67752 22.69145 22.69847 22.71658 22.78410 22.79150 31.54007 41.52392 41.54710 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N 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 H H H H H H H -0.329129 -0.459916 -0.124671 0.060951 -0.086827 -0.402650 -0.267834 -0.635841 -0.580266 -0.322289 -0.316461 0.503993 0.484043 -0.674109 -0.675484 -0.372430 -0.395179 -0.448106 -0.449255 -0.231010 -0.237020 -0.225746 -0.224544 -0.245031 -0.249898 0.199127 0.187710 0.212667 0.228601 0.219193 0.193746 0.220430 0.222583 0.252885 0.214420 0.190786 0.209398 0.191124 0.203734 0.360690 0.222696 0.208702 0.209365 0.221502 0.209994 0.210217 0.254843 0.253701 0.227124 0.228431 0.223238 0.227232 0.223826 0.223396 0.226491 0.226860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.329129 -0.099226 -0.124671 0.260078 0.100883 0.038619 0.145105 -0.192828 -0.112962 0.077895 0.078396 0.503993 0.484043 -0.033346 -0.033772 -0.117587 -0.141478 -0.220982 -0.220824 -0.007772 -0.009788 -0.001920 -0.001148 -0.018540 -0.023038 0.00000 3.71965490e-01 4.01713771e-01 7.81855312e-01 2.70163999e+02 -5.22232889e+00 2.81940552e+02 -1.64158146e+01 -8.09839096e+00 1.89982302e+02 -11.7086 -4.9166 -1.0912 -0.0006 0.0001 0.0004 6.6744 10.1038 15.4453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.6963 8.5700 14.9060 22.5183 34.7552 41.1214 42.0926 45.7121 68.9789 82.6255 88.4141 100.5852 119.1442 146.2541 156.4148 186.8292 196.4400 220.9761 231.1340 248.9527 268.3278 269.6145 293.1614 313.2280 340.7647 358.0064 369.6910 403.3859 403.8172 426.5714 445.0290 450.3713 455.1907 480.8741 494.6613 504.6235 517.3454 527.3351 568.7477 617.7374 618.5896 658.0138 704.1372 708.0000 740.6796 749.8534 753.0734 781.3571 796.0310 797.5633 806.3568 829.9986 845.7876 852.4510 857.9773 885.6233 892.0565 916.6527 922.1475 930.0844 961.8528 973.8331 978.1858 981.3063 988.0252 990.2784 990.9696 993.3803 997.7110 1016.9169 1026.4839 1029.1687 1035.9445 1060.5037 1067.4079 1076.3479 1078.5285 1082.0389 1084.9320 1089.2796 1098.1294 1126.4068 1152.3254 1170.3325 1170.7966 1187.3630 1187.6599 1191.4050 1200.2941 1205.6335 1210.0340 1212.5216 1219.2649 1239.8538 1250.4889 1263.6304 1283.5883 1291.2589 1298.1776 1308.5823 1323.6040 1327.2906 1339.4310 1351.6768 1363.7558 1366.9478 1367.7668 1379.8330 1383.0157 1384.2088 1387.7540 1388.9865 1396.9888 1435.3788 1440.0428 1447.2680 1459.7906 1462.2150 1463.2465 1465.0880 1470.5458 1479.0425 1482.3203 1482.7524 1483.9458 1487.0324 1492.0349 1589.8133 1591.5773 1613.9359 1614.3540 2856.3737 2865.1738 2911.9186 2938.7501 2945.7084 2949.7859 2980.4602 2983.0278 2983.7001 2985.8497 3025.2720 3028.6719 3030.0994 3036.2318 3040.5894 3052.5374 3076.6604 3077.9730 3088.8878 3089.2903 3109.9355 3111.8160 3123.6336 3123.8283 3136.7358 3136.9927 3150.4554 3152.6092 3162.8612 3164.4074 3524.4561 3.7103 4.2152 4.1566 3.6040 4.8763 4.2021 3.8650 3.7812 3.0048 2.8236 2.0026 4.1298 3.7844 2.5520 4.1932 2.6239 2.4699 1.3663 3.2593 3.8329 2.2643 2.4059 2.0476 3.1855 2.1936 2.4257 3.5173 2.8018 2.7660 2.4882 2.6322 1.9399 2.5616 1.7978 2.4910 2.8103 3.0084 3.4423 4.1994 6.1595 6.2164 3.9590 1.6705 2.0522 1.7193 2.6015 2.3373 2.9126 1.2060 1.1878 3.4531 2.6775 2.4114 1.2513 1.2536 1.7747 2.0110 1.5207 1.6044 1.8023 2.7366 1.4092 1.7237 1.8228 2.4982 4.4627 4.7232 1.4721 1.3702 4.6009 2.2009 2.1672 2.3955 2.2193 2.1287 1.8582 1.7083 1.6855 2.1233 2.1404 2.1084 1.9139 1.3696 1.0562 1.0587 1.1185 1.1173 1.2988 1.5079 2.1386 2.2106 1.4757 1.7991 1.3202 1.2649 1.2988 1.1637 1.2230 1.2228 1.5090 1.2428 1.2664 1.3881 1.3683 1.3321 1.7648 1.3833 2.0139 2.9110 3.3227 1.2379 1.2415 1.7124 1.5169 2.1015 1.3820 1.1232 1.0592 1.0634 1.0878 1.0585 1.0611 1.0681 2.2912 2.3177 1.0630 1.0728 5.9815 6.0396 6.1865 6.1466 1.0722 1.0715 1.0700 1.0708 1.0824 1.0718 1.0630 1.0356 1.0356 1.0617 1.0876 1.1002 1.1001 1.0874 1.0981 1.0909 1.0985 1.0980 1.1004 1.1004 1.0875 1.0868 1.0862 1.0864 1.0923 1.0924 1.0947 1.0954 1.1008 1.1002 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