Gaussian 09 GINC-KIMIK2063 CBGUSER 000216346 EM64L-G09RevD.01 22-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 334.2655999999998 0 1 AuxInfo=1/0/N:20,23,24,16,27,25,26,19,18,12,21,22,14,13,8,15,17,10,7,6,11,9,5,3,4,2,1/E:(2,3)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:54ONN2NCC3C3CC3C3C3CC3C3CCC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s5;s5;s5;s2s6;s7s9;s3s6;s8;s7;s10;s4s12;s2;s11;s13;s14s18;s16;s17;s17;s4;s4;s21;s22;s25s26;s8;s8;s12;s12;s13;s1;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16163.inp" -scrdir="/scratch/" chk=000216346.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 000216346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 5 33 3 9 16 11 15 23 24 6 7 8 9 11 10 13 12 28 29 10 14 17 15 30 31 18 32 19 34 35 36 20 37 38 21 22 19 39 40 41 42 43 25 44 26 45 46 47 48 49 50 51 27 52 27 53 54 1.4379 0.9806 1.3631 1.3752 1.4804 1.3885 1.5018 1.4937 1.4944 1.5073 1.5482 1.5312 1.4264 1.4123 1.4361 1.3787 1.53 1.1085 1.1107 1.456 1.3826 1.4631 1.5383 1.109 1.1093 1.4125 1.0893 1.4109 1.0859 1.1117 1.1106 1.5245 1.1186 1.1149 1.4055 1.4062 1.3911 1.0892 1.0894 1.0985 1.0968 1.0998 1.3969 1.0908 1.396 1.0955 1.0996 1.1026 1.1012 1.1017 1.1017 1.0994 1.3985 1.0884 1.3991 1.0886 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 9 2 15 15 23 1 1 1 6 6 7 5 5 9 5 5 10 5 5 5 12 12 28 2 2 6 7 7 9 3 3 6 8 8 8 15 15 30 7 7 18 10 10 19 4 4 4 12 12 35 2 2 2 20 20 37 11 11 21 13 13 19 14 14 18 16 16 16 41 41 42 17 17 25 17 17 26 4 4 4 46 46 47 4 4 4 49 49 50 21 21 27 22 22 27 25 25 26 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 33 9 16 16 11 23 24 24 6 7 8 7 8 8 9 11 11 10 13 13 12 28 29 28 29 29 6 10 10 9 14 14 6 17 17 15 30 31 30 31 31 18 32 32 19 34 34 12 35 36 35 36 36 20 37 38 37 38 38 21 22 22 19 39 39 18 40 40 41 42 43 42 43 43 25 44 44 26 45 45 46 47 48 47 48 48 49 50 51 50 51 51 27 52 52 27 53 53 26 54 54 110.6282 110.7812 120.9292 128.2422 107.5616 111.0448 110.3212 110.0042 111.5091 110.1203 103.6846 101.2734 115.6919 114.7691 110.3308 143.4444 106.2157 111.3988 128.4663 120.1349 112.4002 108.782 108.3927 110.9493 110.4821 105.5694 106.8556 142.4127 110.7176 106.2319 121.2142 132.5499 108.5823 122.5389 128.874 110.8368 109.9825 110.6473 110.2578 109.5278 105.4569 118.6562 120.9797 120.364 118.0154 121.5758 120.4087 108.9832 108.5332 113.0949 109.2642 110.3192 106.5545 110.872 108.7108 108.3645 110.5139 111.0382 107.2261 120.7165 119.5606 119.7229 120.9719 119.039 119.9889 121.0061 119.0422 119.9517 112.2457 111.0026 111.5218 107.6893 106.785 107.3409 119.9484 119.7555 120.2954 119.928 119.9006 120.1711 114.9482 109.0531 108.8557 108.0938 108.4559 107.1616 108.9485 108.9055 115.039 106.8938 108.2308 108.5226 120.2209 119.7886 119.9904 120.2542 119.7553 119.9904 119.9248 120.0446 120.0305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 33 33 33 9 16 3 3 16 16 3 3 3 9 9 9 2 2 23 23 23 24 24 24 15 15 15 24 24 24 15 15 15 23 23 23 1 1 7 7 8 8 1 1 6 6 8 8 1 1 1 6 6 6 7 7 7 5 5 11 11 5 5 9 9 5 5 13 13 5 5 10 10 5 5 5 28 28 28 29 29 29 2 2 6 6 7 7 9 9 3 3 6 6 8 8 8 30 30 30 31 31 31 7 7 32 32 10 10 34 34 2 2 2 37 37 37 38 38 38 11 11 22 22 11 11 21 21 13 13 39 39 17 17 44 44 17 17 45 45 21 21 52 52 22 22 53 53 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 5 5 5 3 3 9 9 9 9 16 16 16 16 16 16 11 11 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 7 8 11 11 6 10 6 10 20 37 38 20 37 38 6 17 12 35 36 12 35 36 46 47 48 46 47 48 49 50 51 49 50 51 9 11 9 11 9 11 10 13 10 13 10 13 12 28 29 12 28 29 12 28 29 2 10 2 10 3 17 3 17 9 14 9 14 18 32 18 32 15 30 31 15 30 31 15 30 31 7 14 7 14 19 34 19 34 21 22 21 22 4 35 36 4 35 36 4 35 36 19 39 19 39 18 40 18 40 41 42 43 41 42 43 41 42 43 25 44 25 44 26 45 26 45 14 40 14 40 27 52 27 52 27 53 27 53 26 54 26 54 25 54 25 54 -50.7601 60.8419 -175.8986 0.6234 178.3198 -0.4422 -178.8336 -177.926 3.6826 -106.3301 15.346 131.5699 70.9273 -167.3967 -51.1727 -0.5535 178.7157 -76.6344 164.4641 46.4524 161.1333 42.2317 -75.7799 -63.4055 58.1319 174.7358 59.0108 -179.4518 -62.848 -178.3867 -62.1327 59.9141 58.7703 175.0243 -62.9289 119.2731 -62.0698 2.1713 -179.1717 -122.577 56.08 -120.0095 59.8834 -1.8981 177.9949 123.4699 -56.6372 -177.0001 -53.726 60.5948 60.5948 -176.131 -61.8102 -56.8503 66.4238 -179.2554 179.2549 -1.7941 0.0879 179.0389 -178.4038 2.3875 0.2847 -178.924 0.9454 -179.6906 -178.9576 0.4064 179.8406 -0.2786 -0.2747 179.6061 -177.7624 -55.581 60.5274 60.1851 -177.6335 -61.5251 -56.5461 65.6353 -178.2562 178.8586 -0.4031 0.5046 -178.7571 -0.2068 179.8529 178.9643 -0.976 23.9507 -156.0468 -156.939 23.0635 -176.5817 -58.1378 58.6874 61.3976 179.8415 -63.3332 -54.2174 64.2265 -178.9482 -0.038 -179.9039 -179.9196 0.2145 -0.1097 179.9098 179.8313 -0.1492 -57.8579 -178.4341 61.9231 -178.4708 60.953 -58.6898 62.668 -57.9082 -177.551 179.7122 -0.5846 -0.2903 179.4128 -179.7001 0.5044 0.3024 -179.4931 0.2371 -179.7826 -179.8983 0.082 0.0762 179.9788 -179.6253 0.2773 -0.1004 -179.9607 179.6945 -0.1657 0.127 179.9916 -179.7755 0.0891 -0.1148 -179.9794 179.7451 -0.1195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118989 LenC2= 20295 LenP2D= 61915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.16D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00330 0.00360 0.00392 0.00437 0.00442 0.00527 0.00586 0.00834 0.01037 0.01167 0.01212 0.01332 0.01384 0.01610 0.01632 0.01729 0.01829 0.01837 0.01978 0.02018 0.02041 0.02075 0.02075 0.02082 0.02101 0.02104 0.02114 0.02121 0.02125 0.02140 0.02148 0.02207 0.02223 0.03368 0.03675 0.04139 0.04225 0.04366 0.04798 0.04858 0.05349 0.05366 0.05576 0.05715 0.05885 0.06363 0.06815 0.06875 0.07254 0.07285 0.08078 0.08693 0.08784 0.09356 0.09490 0.11989 0.12445 0.12728 0.12866 0.12910 0.15101 0.15950 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16034 0.16040 0.16081 0.16406 0.17676 0.19116 0.21145 0.21535 0.21973 0.22000 0.22000 0.22011 0.22350 0.22542 0.22868 0.23554 0.24513 0.24875 0.24938 0.25028 0.25261 0.26142 0.27230 0.28187 0.28914 0.29104 0.29497 0.29913 0.30746 0.31395 0.31891 0.32093 0.32429 0.32529 0.32584 0.32677 0.32734 0.32776 0.33072 0.33317 0.33505 0.33516 0.33584 0.33623 0.33736 0.33745 0.33897 0.34066 0.34262 0.34663 0.34731 0.34885 0.34891 0.34920 0.34981 0.35020 0.35084 0.35138 0.35326 0.35816 0.36056 0.36789 0.37659 0.39063 0.41207 0.41369 0.41612 0.42036 0.43443 0.44989 0.45642 0.45812 0.45905 0.46388 0.47021 0.47593 0.48146 0.48687 0.49841 0.51379 RFO step: Lambda=-2.84632312D-07. 1 2 3 0.00161503 0.00000106 0.00000000 0.00000065 0.00000013 0.00000013 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 D142 D143 D144 D145 D146 D147 2.81294 1.87469 2.64515 2.59807 2.77846 2.62506 2.80362 2.79195 2.79231 2.88332 2.93347 2.92843 2.65801 2.70104 2.70965 2.64646 2.91547 2.09338 2.09092 2.76772 2.66336 2.78738 2.91486 2.09012 2.09027 2.68658 2.06984 2.67966 2.07035 2.09427 2.12365 2.91504 2.08226 2.08942 2.68741 2.68787 2.67333 2.07018 2.07046 2.08728 2.08799 2.08516 2.66387 2.06864 2.66734 2.07242 2.11824 2.08412 2.08796 2.08838 2.08791 2.11811 2.67560 2.07128 2.67279 2.07121 2.07097 1.88398 1.93681 2.08103 2.26361 1.84191 1.97536 1.94827 1.94370 1.98799 1.94327 1.80925 1.75975 2.00179 1.96813 1.91920 2.51194 1.84959 1.94969 2.23191 2.10158 2.00196 1.87183 1.87489 1.92484 1.91895 1.86570 1.88094 2.45206 1.95012 1.84299 2.10747 2.33259 1.91551 2.09150 2.27601 1.93784 1.90205 1.93277 1.92530 1.89157 1.87333 2.07668 2.10107 2.10542 2.06809 2.12011 2.09498 1.97933 1.87233 1.94566 1.89508 1.90451 1.86239 1.96378 1.85170 1.89407 1.93209 1.93276 1.88603 2.10245 2.10449 2.07619 2.10372 2.09122 2.08824 2.10870 2.08678 2.08771 1.94493 1.91964 1.92679 1.88837 1.89065 1.89214 2.10322 2.07218 2.10779 2.09969 2.08687 2.09625 1.97294 1.92891 1.90857 1.88513 1.88587 1.87966 1.91460 1.91476 1.98093 1.88472 1.88197 1.88417 2.09969 2.09006 2.09343 2.10223 2.08671 2.09422 2.08531 2.09874 2.09913 -0.94406 1.03144 -3.13115 0.00395 3.08844 -0.00623 -3.13403 -3.08305 0.07234 -1.75047 0.36469 2.38772 1.32180 -2.84622 -0.82319 -0.00016 3.12338 -1.16649 3.02432 0.99134 2.90726 0.81489 -1.21809 -1.04996 1.06525 3.13153 1.16189 -3.00608 -0.93981 -3.06137 -0.99374 1.11550 0.99522 3.06285 -1.11109 2.15490 -1.07910 0.07197 3.12116 -2.04751 1.00168 -2.17756 0.96219 -0.06269 3.07706 2.08038 -1.06306 3.13448 -1.00461 0.99567 0.95627 3.10037 -1.18253 -1.04486 1.09924 3.09952 3.09087 -0.06017 0.00582 3.13797 -3.05476 0.10740 -0.00350 -3.12453 0.03124 -3.12598 -3.10866 0.01730 3.13394 -0.01411 -0.00964 3.12549 -3.12263 -0.99853 1.05831 1.04526 -3.11383 -1.05699 -1.00781 1.11629 -3.11006 -3.13799 0.02217 0.01775 -3.10529 -0.01155 3.13325 3.10924 -0.02915 0.27547 -2.85515 -2.88844 0.26412 -3.05394 -0.97457 1.04908 1.11879 -3.08502 -1.06138 -0.92746 1.15191 -3.10763 -0.00322 3.14022 -3.13833 0.00511 -0.00136 -3.14048 3.13708 -0.00204 -1.07053 3.11852 1.03126 -3.13909 1.04996 -1.03730 1.05261 -1.04153 -3.12879 -3.13924 0.00232 -0.00845 3.13311 3.14085 0.02885 0.01007 -3.10193 0.00885 -3.13521 -3.13458 0.00454 0.00045 -3.13954 -3.14111 0.00209 -0.00374 -3.13709 3.10811 -0.02524 0.00600 -3.14024 -3.13720 -0.00026 -0.00436 -3.14130 3.12896 -0.00799 0.00001 0.00008 0.00001 0.00006 0.00004 0.00002 0.00005 0.00006 0.00005 0.00004 0.00002 0.00003 -0.00008 -0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00007 -0.00003 -0.00001 -0.00002 -0.00002 0.00006 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00007 0.00007 -0.00001 0.00006 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 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0.00017 -0.00008 -0.00037 0.00008 0.00006 0.00015 -0.00004 0.00006 -0.00015 0.00000 0.00006 0.00007 0.00001 -0.00002 0.00001 -0.00004 -0.00011 0.00016 0.00000 -0.00008 0.00008 -0.00012 -0.00011 -0.00008 0.00006 0.00019 0.00006 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00005 -0.00026 -0.00006 0.00003 0.00011 0.00008 0.00012 -0.00002 0.00004 -0.00035 0.00015 0.00011 0.00010 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00044 -0.00035 -0.00030 0.00070 0.00068 -0.00011 -0.00223 -0.00010 -0.00223 0.00250 0.00252 0.00256 0.00248 0.00250 0.00254 -0.00102 -0.00045 0.00167 0.00153 0.00159 0.00237 0.00223 0.00229 0.00069 0.00061 0.00074 -0.00016 -0.00025 -0.00012 -0.00085 -0.00065 -0.00074 -0.00015 0.00004 -0.00004 -0.00026 -0.00174 -0.00045 -0.00194 -0.00010 -0.00158 0.00044 -0.00020 0.00077 0.00012 0.00025 -0.00040 -0.00026 -0.00032 -0.00034 -0.00054 -0.00059 -0.00062 -0.00008 -0.00013 -0.00016 -0.00144 0.00001 -0.00051 0.00094 0.00242 0.00177 0.00097 0.00032 -0.00078 -0.00043 -0.00019 0.00016 0.00052 0.00033 -0.00018 -0.00037 -0.00081 -0.00092 -0.00056 -0.00070 -0.00081 -0.00045 -0.00089 -0.00099 -0.00063 0.00265 0.00224 0.00048 0.00006 -0.00003 -0.00025 0.00043 0.00022 -0.00065 -0.00094 0.00004 -0.00025 -0.00007 -0.00002 0.00024 0.00011 0.00016 0.00042 -0.00024 -0.00019 0.00007 0.00007 0.00002 0.00026 0.00021 -0.00007 -0.00012 0.00014 0.00009 -0.00049 -0.00042 -0.00038 -0.00054 -0.00047 -0.00043 -0.00067 -0.00060 -0.00056 0.00006 -0.00007 0.00035 0.00021 0.00005 -0.00038 -0.00024 -0.00066 0.00005 0.00010 0.00010 0.00015 -0.00018 -0.00004 -0.00004 0.00010 -0.00005 -0.00001 0.00039 0.00042 -0.00011 0.00006 -0.00025 -0.00008 0.00022 0.00005 0.00018 0.00002 2.81268 1.87480 2.64501 2.59820 2.77857 2.62504 2.80382 2.79214 2.79254 2.88353 2.93365 2.92857 2.65780 2.70104 2.70959 2.64649 2.91546 2.09340 2.09089 2.76773 2.66340 2.78736 2.91470 2.09011 2.09025 2.68657 2.06988 2.67965 2.07040 2.09422 2.12378 2.91502 2.08229 2.08934 2.68740 2.68790 2.67337 2.07020 2.07047 2.08729 2.08803 2.08517 2.66385 2.06868 2.66733 2.07247 2.11841 2.08405 2.08793 2.08833 2.08787 2.11825 2.67562 2.07130 2.67282 2.07123 2.07100 1.88384 1.93668 2.08132 2.26346 1.84211 1.97520 1.94784 1.94355 1.98829 1.94339 1.80938 1.75962 2.00146 1.96805 1.91926 2.51167 1.84973 1.94977 2.23182 2.10159 2.00223 1.87164 1.87465 1.92477 1.91901 1.86586 1.88094 2.45199 1.95021 1.84295 2.10745 2.33265 1.91531 2.09170 2.27601 1.93772 1.90195 1.93277 1.92533 1.89143 1.87367 2.07671 2.10120 2.10525 2.06812 2.12016 2.09490 1.97950 1.87225 1.94530 1.89515 1.90457 1.86254 1.96375 1.85176 1.89392 1.93210 1.93281 1.88610 2.10247 2.10447 2.07620 2.10368 2.09110 2.08840 2.10869 2.08670 2.08779 1.94481 1.91954 1.92671 1.88843 1.89085 1.89220 2.10323 2.07215 2.10781 2.09968 2.08684 2.09630 1.97268 1.92885 1.90860 1.88524 1.88595 1.87978 1.91458 1.91480 1.98058 1.88488 1.88208 1.88427 2.09968 2.09005 2.09346 2.10223 2.08669 2.09423 2.08531 2.09875 2.09912 -0.94450 1.03109 -3.13146 0.00465 3.08912 -0.00634 -3.13626 -3.08315 0.07011 -1.74798 0.36721 2.39028 1.32428 -2.84372 -0.82065 -0.00117 3.12293 -1.16482 3.02585 0.99293 2.90963 0.81712 -1.21580 -1.04928 1.06586 3.13226 1.16172 -3.00633 -0.93992 -3.06222 -0.99440 1.11477 0.99506 3.06289 -1.11114 2.15464 -1.08084 0.07152 3.11922 -2.04761 1.00010 -2.17712 0.96198 -0.06192 3.07718 2.08062 -1.06346 3.13421 -1.00492 0.99533 0.95573 3.09978 -1.18315 -1.04494 1.09911 3.09936 3.08942 -0.06016 0.00531 3.13891 -3.05234 0.10917 -0.00254 -3.12421 0.03046 -3.12641 -3.10885 0.01747 3.13446 -0.01378 -0.00982 3.12512 -3.12344 -0.99945 1.05775 1.04456 -3.11464 -1.05744 -1.00869 1.11530 -3.11069 -3.13533 0.02441 0.01823 -3.10522 -0.01158 3.13300 3.10968 -0.02893 0.27481 -2.85610 -2.88840 0.26388 -3.05401 -0.97459 1.04932 1.11891 -3.08486 -1.06095 -0.92770 1.15172 -3.10756 -0.00314 3.14024 -3.13807 0.00532 -0.00143 -3.14060 3.13722 -0.00195 -1.07101 3.11811 1.03088 -3.13963 1.04949 -1.03773 1.05194 -1.04212 -3.12935 -3.13918 0.00224 -0.00810 3.13332 3.14090 0.02847 0.00984 -3.10260 0.00891 -3.13511 -3.13448 0.00469 0.00027 -3.13958 -3.14114 0.00219 -0.00378 -3.13710 3.10849 -0.02482 0.00589 -3.14018 -3.13745 -0.00033 -0.00414 -3.14125 3.12914 -0.00797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000020 0.008646 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.132553e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 5 33 3 9 16 11 15 23 24 6 7 8 9 11 10 13 12 28 29 10 14 17 15 30 31 18 32 19 34 35 36 20 37 38 21 22 19 39 40 41 42 43 25 44 26 45 46 47 48 49 50 51 27 52 27 53 54 1.4885 0.992 1.3998 1.3748 1.4703 1.3891 1.4836 1.4774 1.4776 1.5258 1.5523 1.5497 1.4066 1.4293 1.4339 1.4004 1.5428 1.1078 1.1065 1.4646 1.4094 1.475 1.5425 1.106 1.1061 1.4217 1.0953 1.418 1.0956 1.1082 1.1238 1.5426 1.1019 1.1057 1.4221 1.4224 1.4147 1.0955 1.0956 1.1045 1.1049 1.1034 1.4097 1.0947 1.4115 1.0967 1.1209 1.1029 1.1049 1.1051 1.1049 1.1209 1.4159 1.0961 1.4144 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 3 3 9 2 15 15 23 1 1 1 6 6 7 5 5 9 5 5 10 5 5 5 12 12 28 2 2 6 7 7 9 3 3 6 8 8 8 15 15 30 7 7 18 10 10 19 4 4 4 12 12 35 2 2 2 20 20 37 11 11 21 13 13 19 14 14 18 16 16 16 41 41 42 17 17 25 17 17 26 4 4 4 46 46 47 4 4 4 49 49 50 21 21 27 22 22 27 25 25 26 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 33 9 16 16 11 23 24 24 6 7 8 7 8 8 9 11 11 10 13 13 12 28 29 28 29 29 6 10 10 9 14 14 6 17 17 15 30 31 30 31 31 18 32 32 19 34 34 12 35 36 35 36 36 20 37 38 37 38 38 21 22 22 19 39 39 18 40 40 41 42 43 42 43 43 25 44 44 26 45 45 46 47 48 47 48 48 49 50 51 50 51 51 27 52 52 27 53 53 26 54 54 107.9439 110.9711 119.2344 129.6955 105.5338 113.1801 111.6279 111.3657 113.9035 111.3411 103.6621 100.8264 114.6944 112.7655 109.9623 143.9235 105.9735 111.7092 127.8789 120.4119 114.7037 107.248 107.4231 110.2851 109.9477 106.8967 107.77 140.4925 111.7339 105.5954 120.7492 133.6473 109.7504 119.8339 130.4056 111.0302 108.9792 110.7397 110.3114 108.3787 107.3338 118.9849 120.3824 120.6316 118.4929 121.4733 120.0335 113.4073 107.2769 111.4782 108.58 109.1204 106.707 112.5166 106.0944 108.5222 110.7008 110.7389 108.0613 120.4618 120.5786 118.9567 120.5345 119.8179 119.6475 120.8194 119.5636 119.6168 111.436 109.9875 110.3969 108.1957 108.3265 108.4117 120.5054 118.7271 120.7675 120.3033 119.5688 120.1061 113.041 110.5184 109.3529 108.0099 108.0526 107.6966 109.6986 109.7077 113.4987 107.9868 107.829 107.9551 120.3033 119.7517 119.945 120.4486 119.5597 119.99 119.4797 120.2487 120.271 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 33 33 33 9 16 3 3 16 16 3 3 3 9 9 9 2 2 23 23 23 24 24 24 15 15 15 24 24 24 15 15 15 23 23 23 1 1 7 7 8 8 1 1 6 6 8 8 1 1 1 6 6 6 7 7 7 5 5 11 11 5 5 9 9 5 5 13 13 5 5 10 10 5 5 5 28 28 28 29 29 29 2 2 6 6 7 7 9 9 3 3 6 6 8 8 8 30 30 30 31 31 31 7 7 32 32 10 10 34 34 2 2 2 37 37 37 38 38 38 11 11 22 22 11 11 21 21 13 13 39 39 17 17 44 44 17 17 45 45 21 21 52 52 22 22 53 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 5 5 5 3 3 9 9 9 9 16 16 16 16 16 16 11 11 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 7 8 11 11 6 10 6 10 20 37 38 20 37 38 6 17 12 35 36 12 35 36 46 47 48 46 47 48 49 50 51 49 50 51 9 11 9 11 9 11 10 13 10 13 10 13 12 28 29 12 28 29 12 28 29 2 10 2 10 3 17 3 17 9 14 9 14 18 32 18 32 15 30 31 15 30 31 15 30 31 7 14 7 14 19 34 19 34 21 22 21 22 4 35 36 4 35 36 4 35 36 19 39 19 39 18 40 18 40 41 42 43 41 42 43 41 42 43 25 44 25 44 26 45 26 45 14 40 14 40 27 52 27 52 27 53 27 53 26 54 26 54 25 54 25 -54.0909 59.0971 -179.4017 0.2264 176.9546 -0.3568 -179.5666 -176.6457 4.1445 -100.2948 20.8953 136.8063 75.7337 -163.0762 -47.1652 -0.0089 178.9566 -66.835 173.2809 56.7996 166.5739 46.6899 -69.7915 -60.1585 61.0343 179.4232 66.5714 -172.2359 -53.847 -175.4039 -56.9373 63.9135 57.0218 175.4883 -63.6608 123.4664 -61.8279 4.1236 178.8293 -117.3138 57.3919 -124.765 55.1293 -3.5917 176.3026 119.1967 -60.909 179.5922 -57.5598 57.0477 54.7903 177.6383 -67.7542 -59.8661 62.9819 177.5893 177.0935 -3.4477 0.3335 179.7923 -175.0249 6.1536 -0.2007 -179.0222 1.7901 -179.1053 -178.1132 0.9914 179.5617 -0.8086 -0.5521 179.0775 -178.9134 -57.2114 60.6366 59.8889 -178.4092 -60.5612 -57.743 63.959 -178.193 -179.7934 1.2701 1.0168 -177.9198 -0.6617 179.5218 178.1464 -1.6701 15.783 -163.5882 -165.4956 15.1331 -174.9778 -55.8386 60.1078 64.1021 -176.7587 -60.8124 -53.1395 65.9997 -178.054 -0.1843 179.9213 -179.8131 0.2926 -0.0777 -179.9363 179.7415 -0.117 -61.3366 178.6782 59.0867 -179.8564 60.1584 -59.4332 60.3102 -59.675 -179.2666 -179.8652 0.1327 -0.4839 179.514 179.9577 1.6528 0.5771 -177.7277 0.5072 -179.6343 -179.5983 0.2602 0.0257 -179.8823 -179.9721 0.1199 -0.2141 -179.7417 178.0816 -1.4461 0.3437 -179.9224 -179.7485 -0.0146 -0.2496 -179.9835 179.276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.2655999999998 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0.01275 -0.01285 -0.00411 0.00541 -0.00077 -0.00615 0.00036 -0.00233 -0.00422 0.00131 -0.00605 0.00669 -0.00242 -0.00035 0.00059 0.00141 -0.00089 -0.00152 0.00141 -0.00453 0.00833 -0.00827 -0.00008 0.00014 0.00024 0.00075 0.00053 -0.00012 0.00005 -0.00007 0.00000 -0.00036 -0.00001 0.00024 0.00091 0.00004 0.00010 -0.00003 -0.00002 -0.00001 0.00010 0.00009 -0.00140 -0.00004 0.00000 -0.00001 -0.00019 0.00299 -0.00036 0.00151 -0.00052 -0.00063 -0.00008 -0.00003 0.00120 0.00028 -0.00011 0.00025 -0.00014 -0.00390 0.00033 0.00076 0.00270 0.00027 0.00132 -0.00061 -0.00328 -0.00201 -0.00044 0.00069 -0.00588 -0.00144 0.00287 -0.00560 0.00422 -0.00414 -0.00211 -0.00146 -0.00924 -0.01457 0.03800 0.05041 -0.00182 0.01990 -0.00231 -0.02268 -0.06302 0.01641 -0.03739 0.00046 0.01710 0.00971 0.00409 0.02723 -0.05506 0.04569 0.01308 0.08975 -0.00529 0.01313 -0.01050 0.00580 0.03130 -0.01383 -0.02652 0.01845 0.01156 -0.00382 0.02548 -0.14325 0.07781 -0.01176 -0.01611 -0.00706 -0.01153 0.00686 0.01348 0.00631 -0.00075 0.02096 -0.00355 -0.00171 0.00567 0.00193 0.01643 0.00252 -0.00232 0.00272 0.02012 0.02582 0.05808 0.03195 0.03120 -0.12600 0.00971 0.17203 -0.12273 -0.00667 0.14606 0.62158 -0.15281 0.22082 -0.15080 -0.15350 -0.24158 -0.15935 -0.02269 -0.49569 -0.27886 0.21793 0.10102 -0.12880 0.03724 0.03232 0.13435 0.05441 -0.12016 -0.09425 -0.04780 -0.11385 0.04666 0.04079 0.01468 0.00860 0.06274 0.01471 0.00549 -0.00434 0.10304 -0.33498 0.66601 -0.73482 -0.22438 0.01477 -0.03691 0.30422 0.30598 -0.36814 0.12366 -0.00563 -0.17706 -0.08107 -0.13771 0.12810 0.24807 -0.19915 -0.04380 0.67140 -0.08220 -0.07960 -0.08443 0.25092 0.03162 -0.02382 -0.16934 0.80068 0.19199 -0.19385 0.24267 -0.17531 0.06142 -0.53169 -0.56140 0.15403 -0.87477 -0.52665 -0.02319 -2.20011 -0.16106 -0.97214 0.73901 -0.49899 -0.92298 0.07694 0.77576 -0.24864 0.07940 -0.18859 0.26904 -0.02431 0.24847 0.17358 -0.04997 0.12890 0.34401 0.10099 0.13165 -0.08001 0.04594 0.29237 0.03074 -0.06321 0.55014 -0.09395 -0.49389 0.66501 0.49418 -0.02872 0.93729 0.25118 1.28251 0.64604 -0.34591 -1.13937 0.36403 1.02144 -0.65865 -0.69422 -0.41780 -1.73593 -1.89365 0.13963 -0.64907 -0.10247 -0.74972 0.06943 0.09627 -0.49727 0.14459 0.27373 -0.53351 -0.04323 0.53603 -0.29235 0.07421 0.13236 0.11583 0.14072 -0.12741 -0.20783 0.25202 0.35377 -0.37153 0.37263 0.30543 0.53004 -0.21985 0.42151 -0.07889 -0.42467 0.11109 0.08833 -0.42439 -0.28313 0.05376 -0.17105 -0.24110 -0.00584 0.01336 0.03630 0.05167 -0.01404 0.45125 0.00235 -0.46212 0.15761 -0.09403 2.22143 -1.76107 -0.85566 -0.67123 -0.68350 -0.59049 -0.56198 0.95335 0.06441 0.12056 0.60410 -0.62212 -1.21046 0.07066 1.96106 -0.75169 0.35240 0.56854 0.32634 1.29852 -0.01556 1.57948 0.07315 -1.19864 -0.41116 0.43925 -0.17541 -0.04378 0.08150 0.04005 -0.05289 0.00734 0.06512 -0.00420 0.02208 0.03736 -0.01160 0.05079 -0.04707 0.00049 0.01044 -0.01389 -0.03799 0.01691 0.03060 -0.01421 0.07172 -0.02653 0.00832 0.04166 -0.00007 0.00016 0.00334 0.01234 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -2.2848 -0.3341 -1.4150 2.7082 -148.5290 -154.7900 -152.6889 11.3996 1.1592 7.4369 3.4736 -2.7874 -0.6862 11.3996 1.1592 7.4369 -7.9058 -21.0397 -15.7199 -21.2960 -23.0864 9.6227 -5.1562 -30.5241 -12.0934 -24.9387 -5897.5721 -4866.3884 -2442.2442 72.3138 -153.0866 227.7310 74.7764 -110.3023 52.0194 -2028.9115 -1443.8207 -1154.2762 136.7476 -62.7619 57.3872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 AuxInfo=1/0/N:20,23,24,16,27,25,26,19,18,12,21,22,14,13,8,15,17,10,7,6,11,9,5,3,4,2,1/E:(2,3)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:54ONN2NCC3C3CC3C3C3CC3C3CCC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s5;s5;s5;s2s6;s7s9;s3s6;s8;s7;s10;s4s12;s2;s11;s13;s14s18;s16;s17;s17;s4;s4;s21;s22;s25s26;s8;s8;s12;s12;s13;s1;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1885783 0.1503436 0.1192791 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= 315 315 315 315 315 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 23436 NPrTT= 118989 LenC2= 20205 LenP2D= 61539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.42D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 311 311 311 311 311 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1130.09300109678 -1130.18595027819 -0.092949181410 -1130.46040372976 -0.274453451575 -1130.46575715044 -0.005353420679 -1130.55974591530 -0.093988764858 -1130.56495263628 -0.005206720983 -1130.56593685381 -0.000984217525 -1130.56610662236 -0.000169768551 -1130.56612389972 -0.000017277361 -1130.56610238047 0.000021519252 -1130.56611368427 -0.000011303805 -1130.56610864534 0.000005038939 -1130.56611470276 -0.000006057429 -1130.56611485741 -0.000000154648 -1130.56611485887 -0.000000001455 -1130.56611485904 -0.000000000170 -1130.56611485912 -0.000000000078 -1130.56611485915 -0.000000000038 -1130.56611486 18 1.125633235697e+03 -7.559987508500e+03 2.838608101399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 402653184 MDV= 402437651 LenX= 402437651 LenY= 402332234 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. -8.98902551e-01 -1.31459415e-01 -5.56717738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.009506194 0.000928292 0.032109134 -0.018311756 -0.001265345 -0.000181385 0.030733395 -0.008403806 -0.005826845 0.017179067 0.009561944 0.004355265 -0.005436212 -0.000296300 -0.005918385 -0.018227609 -0.006561880 -0.013798635 0.010787678 -0.004346855 -0.012413034 0.003355598 0.003137774 -0.002045443 0.014300488 0.009004588 0.012037318 0.015433183 0.001174963 0.002533177 -0.007846394 -0.002080101 -0.004933114 0.000060964 0.001340621 -0.000065377 -0.003471312 0.006176190 0.007473066 -0.012474858 -0.002243121 -0.003234967 -0.015326537 -0.000824471 -0.007780628 0.004118843 -0.009110186 0.004008172 -0.008704414 -0.003691949 -0.007170824 -0.004798044 0.008761918 0.010585279 -0.008439988 -0.007625686 -0.009640684 -0.001517421 0.005670177 -0.007014582 0.001096830 -0.004026931 -0.007900107 -0.006720847 0.003494134 0.007988450 -0.016811070 -0.004156020 0.000564267 -0.014722291 -0.006609068 -0.004189151 0.005718938 -0.002459955 -0.007158109 0.001380450 0.003011452 0.008282426 0.010507345 0.001919370 0.004292692 -0.002564596 -0.001268988 -0.000914008 -0.002520477 -0.001527555 -0.001380930 0.001427041 0.000430594 0.002571086 0.002617347 0.003202765 0.001338980 0.001159844 0.002468464 0.002954677 -0.003488529 -0.008366609 0.000213952 -0.002052930 -0.003881360 -0.004609399 -0.000621395 -0.000800883 -0.003092738 0.005378723 0.000182539 -0.001344911 -0.003500352 0.008608007 0.007138816 0.003904206 0.003263762 -0.001654084 -0.003942783 0.001545250 0.001621243 -0.004385730 -0.000261947 -0.000695298 -0.003177337 0.001675414 0.002531420 -0.002728428 -0.004018470 -0.002979642 0.003692352 0.000107776 -0.000031544 -0.002045117 -0.000673209 -0.002199697 -0.000305306 -0.000570390 0.000119673 0.010408671 0.003454197 0.003323533 0.000708026 -0.000237210 -0.000774636 -0.000370992 0.001706562 -0.002178464 0.000228117 0.001033326 -0.002659967 -0.000462452 0.000578190 0.002453423 0.011035334 0.001263614 0.002111786 0.004084773 -0.000721712 -0.003214821 0.000854089 0.001457691 0.004701617 0.005297683 0.000870432 0.001691960 0.032109134 0.006997741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1130.57848200027 -1130.57845947626 0.000022524016 -1130.57845990953 -0.000000433275 -1130.57858993058 -0.000130021044 -1130.57859877473 -0.000008844152 -1130.57859646652 0.000002308212 -1130.57859918237 -0.000002715857 -1130.57859920193 -0.000000019557 -1130.57859920256 -0.000000000627 -1130.57859920267 -0.000000000115 -1130.57859920270 -0.000000000029 -1130.57859920 11 1.124808296597e+03 -7.516625462307e+03 2.817357028449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 402653184 MDV= 402437651 LenX= 402437651 LenY= 402332234 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -18.763485 -14.078578 -14.017866 -13.979967 -9.974150 -9.950951 -9.942724 -9.931708 -9.931633 -9.918321 -9.917512 -9.916240 -9.914167 -9.912980 -9.910651 -9.908768 -9.902283 -9.901361 -9.900323 -9.900222 -9.898149 -9.897646 -9.897210 -9.893568 -9.892913 -9.892785 -9.882268 -0.961520 -0.929693 -0.825404 -0.805712 -0.787897 -0.761972 -0.750852 -0.715559 -0.695080 -0.687881 -0.673464 -0.663832 -0.660107 -0.643845 -0.626755 -0.601355 -0.588738 -0.576010 -0.555876 -0.545995 -0.537305 -0.520886 -0.508924 -0.503024 -0.495799 -0.476545 -0.450695 -0.446281 -0.442906 -0.423974 -0.420540 -0.414458 -0.412097 -0.407717 -0.400965 -0.395593 -0.393771 -0.390290 -0.387533 -0.378288 -0.371237 -0.367290 -0.362503 -0.353496 -0.348699 -0.340538 -0.336779 -0.335673 -0.329875 -0.324805 -0.322842 -0.317241 -0.315748 -0.314623 -0.310482 -0.299448 -0.296947 -0.294835 -0.290545 -0.276030 -0.274902 -0.265282 -0.247159 -0.241206 -0.235550 -0.223782 -0.216875 -0.195641 -0.189470 -0.151349 -0.070457 -0.056577 -0.043594 -0.027707 0.013169 0.029602 0.059199 0.063927 0.082080 0.082537 0.089601 0.091687 0.095103 0.099483 0.108277 0.109953 0.113507 0.115848 0.118013 0.120375 0.125674 0.130395 0.135557 0.137793 0.141118 0.144136 0.145302 0.148209 0.152522 0.159301 0.160620 0.164245 0.170366 0.175642 0.179419 0.182241 0.185650 0.187433 0.191829 0.194777 0.196665 0.206938 0.211031 0.212642 0.217230 0.220961 0.223746 0.225886 0.231003 0.233042 0.235797 0.240696 0.242456 0.248587 0.250923 0.257146 0.259927 0.264868 0.271290 0.276360 0.277415 0.281475 0.285050 0.288990 0.290550 0.298743 0.304191 0.310605 0.316886 0.322467 0.327761 0.333912 0.334946 0.338213 0.341973 0.347381 0.351419 0.356592 0.359993 0.362759 0.366929 0.368773 0.374903 0.375852 0.379630 0.385868 0.391512 0.392691 0.397816 0.401011 0.411086 0.415762 0.418514 0.420399 0.424370 0.435310 0.440668 0.442470 0.449909 0.456978 0.462180 0.472858 0.477464 0.478599 0.487275 0.488034 0.494044 0.509634 0.513614 0.522020 0.530215 0.540310 0.542832 0.552631 0.563990 0.565722 0.576123 0.591208 0.598671 0.606289 0.611630 0.618415 0.624655 0.637364 0.647497 0.650966 0.658117 0.662628 0.672196 0.687805 0.698561 0.704303 0.721484 0.732405 0.744566 0.749502 0.757070 0.771012 0.794495 0.822076 0.831635 0.836876 0.850181 0.870607 0.875958 0.883997 0.907257 0.919488 0.922327 0.934026 0.938022 0.949808 0.955859 0.963201 0.968193 0.979943 0.988120 0.995794 1.007662 1.024485 1.033673 1.041918 1.050249 1.058219 1.063561 1.083357 1.085010 1.094361 1.098624 1.107207 1.123384 1.127456 1.136273 1.141758 1.149521 1.153151 1.173184 1.185225 1.200572 1.207747 1.224538 1.233012 1.238238 1.257182 1.270574 1.291478 1.294694 1.324885 1.340210 1.352926 1.377501 1.385549 1.408218 1.461570 1.474481 1.515984 1.525438 1.559307 1.570631 1.756601 22.303309 22.433708 22.500277 22.509480 22.529739 22.557900 22.568303 22.584967 22.586954 22.602395 22.605589 22.618343 22.650565 22.669211 22.683040 22.694318 22.702229 22.705529 22.730462 22.762212 22.793323 22.799805 22.842084 31.501313 31.543869 31.573346 41.552919 29.117568 22.045069 22.047533 22.050089 15.959304 15.958344 15.950781 15.951942 15.952652 15.954530 15.951722 15.955958 15.956004 15.954173 15.953544 15.958583 15.957715 15.956942 15.957711 15.950025 15.955699 15.955826 15.955706 15.954220 15.956167 15.953784 15.956787 1.893619 2.488073 1.744082 1.563850 1.699766 1.529207 1.617841 1.518894 1.550392 1.581753 1.758307 1.635440 1.643590 1.576662 1.416288 1.491664 1.582579 1.550489 1.515800 1.526763 1.471290 1.531352 1.506180 1.322465 1.423153 1.322556 1.441657 1.312141 1.325717 1.122201 1.106255 1.223248 1.237445 1.317195 1.340265 1.211343 1.286479 1.199551 1.395938 1.259426 1.180755 1.321766 1.193873 1.461942 1.285528 1.181055 1.060498 1.145688 1.213279 1.203503 1.345576 1.367317 1.091070 1.162421 1.287034 1.539093 1.572383 1.381100 1.385928 1.143008 1.778156 1.181882 1.497066 1.693127 1.576066 1.902969 1.145034 1.484238 1.499786 1.653715 1.647395 1.527314 1.462739 1.377812 1.751347 1.706571 1.295144 1.394105 1.898051 1.145988 1.088736 1.142829 1.118438 1.466556 1.390678 1.413930 1.393980 1.293737 1.577797 1.300370 1.360444 1.365324 1.157958 1.375354 1.436716 1.280080 1.282026 1.277893 1.107046 1.260142 1.539547 1.246273 1.411943 1.367513 1.263232 1.479159 1.302639 1.623326 1.516061 1.259566 1.241609 1.304361 1.235472 1.348972 1.321547 1.778182 1.212660 1.274056 1.600113 1.426925 1.151078 1.371887 1.320927 1.531118 1.364299 1.386199 1.375572 1.652570 1.557695 1.549742 1.297091 1.445375 1.486327 1.839274 1.635241 1.803737 1.433650 1.881138 1.391970 1.951941 1.524179 1.318213 1.627030 1.927744 1.596580 1.482002 1.657894 1.686271 1.681921 1.811908 1.744423 1.700478 1.935924 1.699735 1.689028 2.292385 2.007941 1.625191 2.119206 1.878221 1.814415 1.814624 2.037811 1.893765 1.877172 2.153256 2.138124 1.965225 1.847294 2.090420 2.005166 2.424999 2.333737 2.231739 2.025016 2.065015 1.951240 1.757280 2.051033 1.920917 2.136909 2.005945 2.120114 2.031856 2.047675 2.262231 2.098186 2.710546 2.416732 2.082936 2.418927 3.050275 2.172964 2.216662 2.662682 2.367200 1.907887 2.042136 2.306482 2.356824 2.385563 2.421553 2.528194 2.496753 2.552434 2.323871 2.365692 2.246862 2.574804 2.531880 2.372727 2.648273 2.828876 2.983690 3.074304 2.641318 2.849358 2.904240 2.926243 2.953575 2.887425 2.928127 2.837673 2.785172 2.802237 2.751000 2.826529 2.749385 2.930851 2.878911 2.607006 2.791234 2.579164 2.694722 2.597803 2.739831 2.788050 2.698408 2.739864 2.669055 2.697316 2.724727 2.656884 2.633924 2.594261 2.736973 2.768642 2.849116 2.717649 2.703555 2.660234 2.675536 2.659328 3.077183 3.019305 2.800354 2.832534 2.804258 3.128102 2.992705 3.245585 2.944453 3.144055 3.370733 3.186523 3.745719 3.353604 3.339293 4.109519 5.069839 57.410965 57.406680 57.410247 57.408560 57.398165 57.409566 57.405861 57.403598 57.407731 57.397445 57.391655 57.394352 57.405604 57.401417 57.401170 57.396714 57.393585 57.401522 57.397672 57.397542 57.383354 57.384932 57.396589 80.087474 80.072037 80.049037 105.845115 1.124808296597D+03 PT8208.799S 2017-11-22T16:49:46.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13229 0.85944 0.94005 0.92498 1.31093 1.07851 1.07120 0.51006 0.27042 0.33903 1.15925 0.83089 0.83440 0.71852 0.93616 1.06899 1.05040 0.04078 0.26876 0.22701 1.15995 0.83003 0.89642 0.83425 0.84912 0.99749 0.99866 0.01606 0.27639 0.24260 1.15955 0.83075 0.84356 0.76581 1.17827 0.89450 0.89097 0.38439 0.06658 0.07183 1.17440 0.81361 0.73568 0.58359 0.88260 0.90784 0.75025 0.00715 0.08951 -0.01498 1.17424 0.81365 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0.85983 0.08361 0.15981 0.11530 1.17438 0.81409 0.75416 0.53010 0.94016 0.82522 0.85369 0.13944 0.13211 0.09086 1.17420 0.81436 0.72676 0.67943 0.92877 0.90790 0.89160 0.22645 0.17628 0.15733 1.17435 0.81397 0.75109 0.55075 0.92257 0.77445 0.93249 0.04135 0.22443 0.22429 1.17434 0.81390 0.75077 0.57475 0.95146 0.76916 0.91243 0.12474 0.23092 0.13780 1.17429 0.81431 0.73458 0.68884 0.89675 0.93023 0.85312 0.18395 0.20630 0.14966 1.17430 0.81430 0.73574 0.67895 0.93757 0.79378 0.94588 0.21949 0.09460 0.23672 1.17438 0.81409 0.75326 0.52565 0.93663 0.77422 0.91291 0.09377 0.22482 0.03676 1.17437 0.81408 0.75314 0.52282 0.92505 0.77453 0.92500 -0.02429 0.24490 0.16028 1.17438 0.81412 0.75456 0.52407 0.93998 0.77569 0.90542 0.13334 0.22262 0.00701 0.51201 0.26726 0.51099 0.25381 0.51479 0.26682 0.51059 0.25857 0.51749 0.21806 0.49107 0.16563 0.52095 0.22849 0.51487 0.27570 0.51501 0.28965 0.50350 0.24963 0.51031 0.27591 0.51865 0.24942 0.51894 0.24999 0.51319 0.24465 0.51176 0.26291 0.50982 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13239 0.85938 0.94573 0.93590 1.30364 1.08138 1.04099 0.51368 0.28500 0.34464 1.15927 0.83088 0.83291 0.73127 0.92645 1.07707 1.04166 0.06700 0.28252 0.21163 1.16006 0.82992 0.90288 0.85248 0.82670 0.98734 0.99905 0.03262 0.28234 0.24007 1.15941 0.83091 0.83342 0.73494 1.20982 0.89473 0.90023 0.39783 0.05066 0.06457 1.17447 0.81363 0.73034 0.63078 0.87255 0.90111 0.73282 0.01972 0.10210 -0.00909 1.17424 0.81368 0.73739 0.45292 0.89838 0.85785 0.87872 -0.07458 0.14598 0.13030 1.17439 0.81363 0.74984 0.46177 0.90397 0.82344 0.85656 -0.10975 0.04608 0.01356 1.17428 0.81407 0.72142 0.66115 0.92750 0.84448 0.89089 0.20161 0.07551 0.11677 1.17425 0.81378 0.75281 0.35288 0.93920 0.83499 0.84598 0.03674 0.12268 0.07238 1.17433 0.81376 0.75310 0.43183 0.91534 0.83587 0.86445 -0.07692 0.04799 -0.02126 1.17433 0.81363 0.75368 0.51040 0.93435 0.82817 0.82877 -0.06379 0.15549 0.13256 1.17426 0.81415 0.72108 0.63699 0.92492 0.87322 0.87159 0.17233 0.06341 0.12499 1.17436 0.81397 0.75037 0.57134 0.91669 0.82738 0.87761 0.04071 0.23254 0.22454 1.17435 0.81403 0.74861 0.55357 0.91171 0.83607 0.87517 0.03545 0.23529 0.22211 1.17437 0.81417 0.73109 0.63202 0.91712 0.87869 0.82155 0.23601 0.08145 0.07513 1.17430 0.81426 0.73762 0.62151 0.93745 0.88386 0.82037 0.16083 0.12938 0.07400 1.17434 0.81378 0.75296 0.46619 0.90196 0.80235 0.90348 -0.12117 0.15933 -0.19126 1.17441 0.81414 0.75463 0.53091 0.92471 0.81971 0.85712 0.08400 0.16761 0.11057 1.17442 0.81412 0.75439 0.53913 0.93517 0.81381 0.85157 0.13197 0.14347 0.08555 1.17424 0.81437 0.72661 0.68375 0.92893 0.90193 0.88030 0.22826 0.17630 0.15130 1.17437 0.81399 0.75085 0.56285 0.91584 0.78041 0.91721 0.03018 0.22713 0.21903 1.17437 0.81393 0.75029 0.58844 0.94217 0.77509 0.89813 0.10567 0.23188 0.14811 1.17429 0.81434 0.73341 0.69203 0.89711 0.92879 0.84909 0.19215 0.20427 0.14035 1.17431 0.81431 0.73470 0.68125 0.92862 0.79646 0.94530 0.21536 0.09184 0.23517 1.17441 0.81412 0.75260 0.53905 0.92968 0.78019 0.89554 0.08627 0.21684 0.05510 1.17441 0.81410 0.75292 0.53366 0.91653 0.78083 0.90837 -0.02062 0.23864 0.15912 1.17442 0.81415 0.75431 0.53765 0.93422 0.77930 0.88744 0.13263 0.20985 0.02523 0.51263 0.27163 0.51230 0.25610 0.51535 0.26328 0.51151 0.26447 0.51448 0.22280 0.48710 0.17152 0.51641 0.24123 0.51644 0.27511 0.51021 0.31005 0.51052 0.24027 0.51405 0.27230 0.51547 0.25504 0.51576 0.25590 0.51039 0.25682 0.50871 0.27013 0.50833 0.25160 0.51390 0.22264 0.51152 0.19348 0.50806 0.30469 0.51529 0.25204 0.51347 0.27052 0.51343 0.26714 0.51400 0.26153 0.50883 0.30552 0.51662 0.26025 0.51657 0.25701 0.51636 0.25813 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.442731 -0.160671 -0.113460 -0.076549 0.031582 -0.014894 0.266502 -0.427684 0.054311 0.261518 -0.067598 -0.376946 -0.429514 -0.406360 -0.361585 -0.353589 0.338028 -0.237817 -0.243596 -0.665981 -0.391863 -0.428079 -0.625842 -0.617327 -0.243796 -0.257957 -0.249201 0.215740 0.231601 0.221372 0.224015 0.262718 0.341387 0.242365 0.208442 0.179744 0.249215 0.213653 0.229487 0.228334 0.232786 0.221154 0.240067 0.263461 0.295002 0.187248 0.232677 0.216012 0.219437 0.224466 0.185651 0.223123 0.226425 0.225518 0.00000 -1.00444665e+00 -1.50220129e-01 -5.72461212e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5530 -0.3818 -1.4551 2.9633 -147.8212 -156.3355 -153.3272 10.0279 0.7373 7.4396 4.6735 -3.8409 -0.8326 10.0279 0.7373 7.4396 -11.3341 -19.4458 -21.4391 -17.4920 -28.7014 12.4529 -7.9850 -29.0761 -15.4631 -21.6882 -5989.1089 -4900.8956 -2558.4242 98.2886 -119.3541 256.5456 97.5026 -88.0422 73.3120 -2062.8820 -1489.5577 -1174.5342 159.7377 -59.8742 73.6496 0 -1130.5785992 9.933E-9 4.496E-5 3.4746047,-2.8556013,-0.6190034,7.4554833,0.5481315,5.531175 C01 [X(C23H27N3O1)] -1.0044467 -0.1502201 -0.5724612 @ 0.000040409 0.000091166 0.000024507 0.000037585 -0.000032266 -0.000148213 -0.000049219 0.000128541 -0.000003009 -0.000015871 -0.000009922 -0.000007477 0.000025488 0.000010503 0.000118529 -0.000101525 -0.000119455 -0.000157070 -0.000016601 -0.000022135 -0.000122865 0.000043117 0.000045451 -0.000039235 0.000076799 -0.000014740 0.000216743 0.000011596 0.000027944 -0.000009136 0.000108160 0.000006954 0.000087465 -0.000005482 0.000015353 -0.000040731 -0.000017244 0.000001143 -0.000006160 -0.000047647 0.000009416 0.000045669 -0.000064806 -0.000072041 0.000087840 -0.000076675 -0.000062365 0.000015718 -0.000016003 -0.000037226 0.000000606 0.000010527 0.000025365 0.000033627 0.000025275 -0.000038810 -0.000042537 0.000019145 0.000055723 -0.000041169 0.000026856 0.000021925 0.000006458 0.000034316 -0.000003137 0.000018199 -0.000063151 -0.000058879 -0.000107921 -0.000090585 0.000097488 0.000013564 -0.000016254 -0.000005163 0.000009118 -0.000015718 0.000005656 -0.000013534 0.000000156 -0.000002728 -0.000001354 -0.000025175 -0.000011819 -0.000000640 -0.000015199 -0.000021141 -0.000010738 0.000013739 0.000004632 0.000012626 0.000012162 0.000025116 0.000022945 -0.000014461 0.000001198 0.000014800 -0.000034147 -0.000074365 -0.000010874 -0.000006851 -0.000005394 -0.000016488 -0.000006757 -0.000003031 -0.000017249 0.000036545 0.000018678 -0.000014641 0.000012142 0.000002044 0.000000052 0.000010597 0.000023665 -0.000007954 0.000005235 0.000003290 0.000008408 0.000000031 -0.000006713 -0.000012906 -0.000005355 -0.000014137 0.000011685 -0.000002226 -0.000020207 0.000000908 0.000009767 -0.000011978 0.000007571 -0.000008656 0.000000962 -0.000004913 -0.000018209 0.000016506 -0.000001951 0.000062962 0.000014344 0.000026583 0.000008930 0.000024929 0.000013799 0.000008638 0.000001589 0.000016905 0.000012812 -0.000020525 0.000008591 0.000012230 -0.000010707 -0.000004059 0.000059589 -0.000011248 0.000008799 0.000003970 0.000004505 -0.000005565 -0.000000852 0.000002362 0.000009610 0.000005894 0.000003685 0.000007063 334.2655999999998 AuxInfo=1/0/N:20,23,24,16,27,25,26,19,18,12,21,22,14,13,8,15,17,10,7,6,11,9,5,3,4,2,1/E:(2,3)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:54ONN2NCC3C3CC3C3C3CC3C3CCC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s5;s5;s5;s2s6;s7s9;s3s6;s8;s7;s10;s4s12;s2;s11;s13;s14s18;s16;s17;s17;s4;s4;s21;s22;s25s26;s8;s8;s12;s12;s13;s1;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000216346 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2655999999998 0 1 AuxInfo=1/0/N:20,23,24,16,27,25,26,19,18,12,21,22,14,13,8,15,17,10,7,6,11,9,5,3,4,2,1/E:(2,3)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:54ONN2NCC3C3CC3C3C3CC3C3CCC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s5;s5;s5;s2s6;s7s9;s3s6;s8;s7;s10;s4s12;s2;s11;s13;s14s18;s16;s17;s17;s4;s4;s21;s22;s25s26;s8;s8;s12;s12;s13;s1;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16903.inp" -scrdir="/scratch/" chk=000216346-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 000216346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000332 0.000073 0.085735 0.023545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.418213e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2443.8814730110 324 756 324 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C23H27N3O 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 0 334.2655999999998 AuxInfo=1/0/N:20,23,24,16,27,25,26,19,18,12,21,22,14,13,8,15,17,10,7,6,11,9,5,3,4,2,1/E:(2,3)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:54ONN2NCC3C3CC3C3C3CC3C3CCC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s5;s5;s5;s2s6;s7s9;s3s6;s8;s7;s10;s4s12;s2;s11;s13;s14s18;s16;s17;s17;s4;s4;s21;s22;s25s26;s8;s8;s12;s12;s13;s1;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1885783 0.1503436 0.1192791 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= 23436 NPrTT= 118989 LenC2= 20205 LenP2D= 61539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.42D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 312 312 312 312 313 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1130.12859257395 -1130.21139229112 -0.082799717169 -1130.47705094056 -0.265658649441 -1130.47627801760 0.000772922965 -1130.57172965114 -0.095451633542 -1130.57719447621 -0.005464825074 -1130.57817703100 -0.000982554784 -1130.57834792655 -0.000170895554 -1130.57836770126 -0.000019774708 -1130.57852527381 -0.000157572551 -1130.57853512229 -0.000009848481 -1130.57852914891 0.000005973383 -1130.57853648447 -0.000007335566 -1130.57853667187 -0.000000187395 -1130.57853667415 -0.000000002283 -1130.57853667452 -0.000000000371 -1130.57853667461 -0.000000000086 -1130.57853667461 0.000000000001 -1130.57853667 18 1.124808589808e+03 -7.516625857910e+03 2.817357258416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 402653184 MDV= 402437111 LenX= 402437111 LenY= 402331694 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652316 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= 750000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 8.15D+02 1.22D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.52D+02 3.22D+00. 162 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 5.41D-01 5.05D-02. 162 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.98D-04 6.84D-04. 98 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 4.67D-08 1.36D-05. 8 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 3.92D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.75D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 756 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.898 -21.059 215.108 -9.064 -42.103 249.505 682.137 -40.240 352.054 -28.217 -136.579 501.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14539.900S 2017-11-22T17:50:38.000+01:00 -18.76348 -14.07858 -14.01786 -13.97998 -9.97415 -9.95095 -9.94273 -9.93171 -9.93163 -9.91832 -9.91750 -9.91624 -9.91416 -9.91296 -9.91064 -9.90877 -9.90229 -9.90136 -9.90032 -9.90023 -9.89814 -9.89764 -9.89720 -9.89356 -9.89291 -9.89278 -9.88227 -0.96152 -0.92969 -0.82541 -0.80571 -0.78789 -0.76197 -0.75085 -0.71556 -0.69508 -0.68788 -0.67346 -0.66383 -0.66011 -0.64385 -0.62676 -0.60135 -0.58874 -0.57601 -0.55588 -0.54599 -0.53730 -0.52088 -0.50892 -0.50302 -0.49580 -0.47654 -0.45069 -0.44628 -0.44290 -0.42397 -0.42054 -0.41446 -0.41209 -0.40771 -0.40096 -0.39559 -0.39377 -0.39029 -0.38753 -0.37829 -0.37124 -0.36729 -0.36251 -0.35349 -0.34870 -0.34054 -0.33678 -0.33567 -0.32987 -0.32480 -0.32284 -0.31724 -0.31574 -0.31462 -0.31048 -0.29945 -0.29695 -0.29484 -0.29054 -0.27603 -0.27490 -0.26528 -0.24716 -0.24120 -0.23555 -0.22378 -0.21688 -0.19564 -0.18946 -0.15136 -0.07046 -0.05657 -0.04359 -0.02770 0.01317 0.02961 0.05920 0.06393 0.08208 0.08254 0.08959 0.09169 0.09511 0.09948 0.10828 0.10997 0.11352 0.11586 0.11801 0.12038 0.12567 0.13041 0.13556 0.13781 0.14113 0.14413 0.14531 0.14821 0.15253 0.15931 0.16062 0.16425 0.17037 0.17564 0.17943 0.18224 0.18565 0.18744 0.19184 0.19478 0.19667 0.20694 0.21106 0.21265 0.21725 0.22097 0.22376 0.22588 0.23100 0.23302 0.23582 0.24071 0.24247 0.24860 0.25092 0.25716 0.25992 0.26487 0.27131 0.27637 0.27743 0.28150 0.28508 0.28901 0.29055 0.29878 0.30421 0.31062 0.31690 0.32248 0.32780 0.33394 0.33496 0.33824 0.34198 0.34737 0.35142 0.35658 0.36000 0.36276 0.36694 0.36876 0.37495 0.37589 0.37962 0.38587 0.39151 0.39272 0.39783 0.40105 0.41111 0.41578 0.41852 0.42041 0.42435 0.43532 0.44068 0.44251 0.44992 0.45688 0.46221 0.47287 0.47747 0.47860 0.48727 0.48803 0.49405 0.50966 0.51361 0.52203 0.53020 0.54039 0.54286 0.55265 0.56400 0.56573 0.57616 0.59121 0.59866 0.60632 0.61163 0.61843 0.62466 0.63738 0.64751 0.65095 0.65815 0.66264 0.67217 0.68775 0.69855 0.70429 0.72151 0.73242 0.74459 0.74949 0.75710 0.77099 0.79450 0.82208 0.83165 0.83688 0.85019 0.87060 0.87596 0.88401 0.90727 0.91949 0.92233 0.93404 0.93802 0.94981 0.95588 0.96321 0.96825 0.97994 0.98812 0.99580 1.00766 1.02451 1.03369 1.04193 1.05026 1.05823 1.06356 1.08336 1.08504 1.09437 1.09864 1.10721 1.12338 1.12747 1.13629 1.14177 1.14952 1.15318 1.17320 1.18524 1.20060 1.20776 1.22454 1.23301 1.23824 1.25723 1.27064 1.29148 1.29471 1.32490 1.34023 1.35295 1.37753 1.38554 1.40826 1.46159 1.47450 1.51599 1.52546 1.55934 1.57067 1.75661 22.30331 22.43371 22.50028 22.50948 22.52974 22.55790 22.56830 22.58497 22.58695 22.60239 22.60559 22.61835 22.65057 22.66921 22.68304 22.69432 22.70223 22.70553 22.73047 22.76222 22.79333 22.79981 22.84208 31.50132 31.54385 31.57335 41.55292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.442796 -0.160620 -0.113501 -0.076687 0.032018 -0.014854 0.266274 -0.427881 0.053949 0.261866 -0.067406 -0.376798 -0.429601 -0.406425 -0.361471 -0.353534 0.338200 -0.237903 -0.243615 -0.666014 -0.391984 -0.428132 -0.625598 -0.617285 -0.243852 -0.257956 -0.249151 0.215749 0.231596 0.221351 0.223970 0.262746 0.341383 0.242372 0.208403 0.179719 0.249213 0.213629 0.229525 0.228326 0.232759 0.221164 0.240078 0.263471 0.294984 0.187198 0.232601 0.215972 0.219422 0.224450 0.185640 0.223133 0.226406 0.225498 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 26 27 O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.101413 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6746 17.0092 21.3001 27.0629 45.0654 58.5723 71.3387 79.6264 93.1105 105.4927 113.6287 126.6937 154.7057 169.6573 199.6483 207.1890 218.8949 226.7333 231.0287 247.4472 250.0225 268.2097 286.0487 296.9065 329.8336 341.8624 364.7640 374.7869 382.4924 409.6894 426.2594 440.1195 450.8181 471.2269 478.3940 498.0809 538.6960 556.1276 588.1125 607.4810 616.6164 653.7775 659.7264 670.4683 677.4880 709.5298 734.6659 748.9220 760.9429 765.8059 772.0327 787.9002 792.2778 803.5090 818.6101 866.5289 879.7189 890.9313 940.4097 945.0123 952.4014 960.1584 983.0511 986.3194 989.6500 991.9066 995.4690 1005.4115 1016.9569 1020.3215 1030.9255 1032.4002 1040.7047 1066.4199 1068.6528 1079.0864 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