Gaussian 09 GINC-KIMIK2034 CBGUSER 000242468 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.22409999999985 0 1 AuxInfo=1/0/N:19,16,12,10,9,11,15,13,7,5,3,2,4,6,21,8,18,22,17,14,20,1/CRV:7.3,8.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:56OCCCCCCCCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;s9;s10;s7;s8;s11s13;s12;s14;s14;s16;s1s17;s18;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s16;s17;s18;s19;s19;s19;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-984.inp" -scrdir="/scratch/" chk=000242468.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 000242468 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 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 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 19 20 21 21 22 20 56 3 4 23 24 5 25 26 6 27 28 7 29 30 8 31 32 13 33 34 14 35 36 10 11 37 38 12 39 40 15 41 42 16 43 44 15 45 17 18 46 19 47 48 20 49 21 50 51 52 53 22 22 54 55 1.3758 0.9875 1.5336 1.5344 1.1074 1.1065 1.5347 1.1061 1.1107 1.5333 1.1184 1.1059 1.5387 1.1064 1.1072 1.5373 1.1078 1.1081 1.5005 1.1082 1.1094 1.5046 1.1089 1.1102 1.5357 1.5378 1.1078 1.1075 1.534 1.1083 1.1072 1.4999 1.1101 1.109 1.5344 1.1065 1.1076 1.3362 1.0899 1.4027 1.4045 1.0895 1.5267 1.1084 1.1168 1.4009 1.0835 1.3993 1.0865 1.0954 1.0981 1.095 1.404 1.394 1.0906 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 20 3 3 3 4 4 23 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 13 13 33 6 6 6 14 14 35 10 10 10 11 11 37 9 9 9 12 12 39 9 9 9 15 15 41 10 10 10 16 16 43 7 7 15 8 8 17 11 11 13 12 12 12 19 19 47 14 14 20 14 14 21 16 16 16 51 51 52 1 1 17 18 18 22 20 20 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 56 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 15 45 45 17 18 18 13 46 46 19 47 48 47 48 48 20 49 49 21 50 50 51 52 53 52 53 53 17 22 22 22 54 54 21 55 55 112.1738 111.1359 109.8341 109.9802 109.7626 110.1169 105.8773 111.8439 110.1795 109.7442 109.8395 109.41 105.6334 111.4159 109.6629 109.972 109.7531 110.1505 105.7289 111.7607 110.0506 109.8532 109.3931 109.6632 105.9523 112.4794 109.8141 109.7957 108.8671 109.7441 105.9253 111.0966 109.7036 109.5628 111.3482 109.4551 105.5155 111.9855 109.8275 109.2746 110.7624 109.7534 104.9956 113.9285 108.8206 109.6456 109.3825 108.9075 105.843 113.0154 109.5491 108.8267 109.4787 109.7295 105.999 112.049 109.3748 109.4207 109.2323 111.0901 105.4515 111.6766 110.0353 109.6289 109.7293 109.8143 105.7869 123.5012 114.5433 121.931 120.0616 120.0588 119.8788 123.1094 114.8142 122.0684 111.8234 110.0036 110.3121 109.4992 109.163 105.8597 118.2952 120.6309 121.0728 120.4181 119.8787 119.7032 111.6377 110.7584 111.6931 107.3528 107.616 107.5723 122.0349 115.1994 122.7652 120.8916 119.6349 119.4735 117.7498 120.0133 122.2367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 56 4 4 4 23 23 23 24 24 24 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 33 33 34 34 6 6 35 35 36 36 11 11 11 37 37 37 38 38 38 10 10 10 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 9 9 41 41 42 42 10 10 10 43 43 43 44 44 44 7 7 45 45 8 8 18 18 8 8 17 17 12 12 12 47 47 47 48 48 48 14 14 49 49 14 14 50 50 1 1 17 17 18 18 54 54 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 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 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 17 22 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 45 15 45 15 45 17 18 17 18 17 18 12 39 40 12 39 40 12 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 13 46 13 46 13 46 19 47 48 19 47 48 19 47 48 11 46 11 46 20 49 20 49 21 50 21 50 51 52 53 51 52 53 51 52 53 1 22 1 22 22 54 22 54 21 55 21 55 20 55 20 55 -0.9627 179.2795 -177.1736 60.3552 -55.5543 -55.518 -177.9893 66.1013 60.6239 -61.8473 -177.7567 179.2034 57.4907 -58.3677 57.5062 -64.2065 179.9351 -58.6735 179.6139 63.7554 176.16 -62.0857 54.1995 -61.175 60.5794 176.8645 54.3483 176.1027 -67.6122 174.1517 52.7471 -63.3347 -64.1881 174.4073 58.3256 51.8256 -69.579 174.3392 -61.6441 61.9026 177.2942 176.2235 -60.2298 55.1618 60.4255 -176.0277 -60.6361 71.6837 -51.8177 -166.4928 -166.373 70.1256 -44.5494 -50.859 -174.3604 70.9646 118.6446 -59.5828 -3.9566 177.816 -120.2305 61.5422 -99.2284 81.0999 23.7454 -155.9264 139.223 -40.4488 -63.0724 59.2914 174.764 174.5956 -63.0406 52.432 59.2599 -178.3763 -62.9037 -54.8619 -176.1375 68.8107 67.161 -54.1147 -169.1665 -177.5988 61.1256 -53.9262 -173.7785 -51.664 64.2813 63.8183 -174.0672 -58.1219 -52.122 69.9925 -174.0622 127.7863 -51.2016 -110.856 70.1561 5.0552 -173.9327 -178.5765 59.5244 -56.8901 59.1332 -62.7659 -179.1804 -56.7432 -178.6423 64.9432 -177.1274 1.7886 0.9726 179.8885 -179.7469 0.6357 -0.0745 -179.6919 179.4686 -0.5652 -0.2038 179.7625 -59.774 -179.3448 60.7701 62.4145 -57.1563 -177.0414 177.8803 58.3094 -61.5756 -179.3742 0.3652 0.2415 179.9809 0.2068 -179.7623 -179.7595 0.2714 179.3933 -0.4476 -0.3625 179.7965 0.0701 179.9073 -179.9608 -0.1236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 336 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= 20100 NPrTT= 99354 LenC2= 17756 LenP2D= 54455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.57D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00201 0.00227 0.00269 0.00278 0.00309 0.00320 0.00343 0.00369 0.00384 0.00448 0.00506 0.00553 0.01309 0.01554 0.01648 0.01723 0.01932 0.02045 0.02071 0.02086 0.02113 0.02133 0.02170 0.02245 0.02623 0.03229 0.03327 0.03387 0.03407 0.03434 0.03462 0.03477 0.03559 0.03731 0.04221 0.04309 0.04578 0.04666 0.04703 0.04750 0.04768 0.04772 0.04780 0.04810 0.04861 0.05267 0.05379 0.05483 0.05584 0.05655 0.05973 0.07970 0.08296 0.08337 0.08396 0.08441 0.08453 0.08518 0.08553 0.08571 0.08775 0.09450 0.09504 0.09529 0.11904 0.12074 0.12196 0.12285 0.12318 0.12380 0.12422 0.12540 0.12683 0.12973 0.13224 0.14268 0.15254 0.15792 0.15910 0.15954 0.15995 0.15999 0.16017 0.16112 0.16196 0.16577 0.19108 0.20478 0.20856 0.21650 0.21872 0.21959 0.21984 0.22096 0.22315 0.22552 0.22794 0.23422 0.23512 0.23785 0.24126 0.25115 0.27853 0.28454 0.28520 0.28796 0.28902 0.29004 0.29040 0.29358 0.29395 0.30066 0.30546 0.30860 0.31528 0.31951 0.32176 0.32281 0.32345 0.32473 0.32580 0.32632 0.32648 0.32696 0.32721 0.32767 0.32788 0.32821 0.32842 0.32845 0.32866 0.32882 0.32908 0.32950 0.32984 0.32986 0.33041 0.33125 0.33224 0.33626 0.33738 0.34107 0.34331 0.34599 0.34750 0.34904 0.35199 0.35268 0.35495 0.36141 0.38595 0.41433 0.42082 0.44755 0.44974 0.45658 0.46994 0.48564 0.49294 0.50889 0.59069 RFO step: Lambda=-1.06909582D-08. 1 2 0.00115986 0.00000058 0.00000023 0.00000000 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 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 A102 A103 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 2.66282 1.87049 2.91993 2.92114 2.09771 2.09873 2.91854 2.09887 2.09606 2.91848 2.09487 2.09971 2.93872 2.09674 2.09737 2.94592 2.09648 2.09523 2.86443 2.09458 2.09859 2.87834 2.09441 2.09177 2.92584 2.94105 2.09701 2.09685 2.92123 2.09649 2.09806 2.86284 2.09896 2.09166 2.92256 2.09865 2.09518 2.56823 2.08481 2.67988 2.68211 2.08505 2.91823 2.10177 2.09970 2.67427 2.07678 2.67222 2.07188 2.09094 2.08708 2.09064 2.66972 2.66518 2.07081 2.06713 1.93625 1.96828 1.91335 1.90645 1.90662 1.91140 1.85426 1.97986 1.90465 1.91349 1.90537 1.90583 1.85013 1.97908 1.90123 1.90478 1.91474 1.90126 1.85893 1.97958 1.90989 1.90764 1.89721 1.90898 1.85650 1.99010 1.89822 1.91449 1.89221 1.90402 1.86026 1.97851 1.90817 1.89044 1.91015 1.91018 1.86278 1.98484 1.89322 1.89353 1.92389 1.90074 1.86356 2.00249 1.90283 1.90552 1.89310 1.89683 1.85765 1.99338 1.90812 1.89487 1.90473 1.89856 1.85948 1.97281 1.88086 1.92495 1.90750 1.91736 1.85628 1.97733 1.90948 1.91811 1.90195 1.89628 1.85672 2.18601 2.02342 2.07374 2.11435 2.09876 2.06993 2.19585 2.01966 2.06767 1.97371 1.89411 1.90450 1.91173 1.91318 1.86328 2.10090 2.08773 2.09450 2.10455 2.08423 2.09436 1.93341 1.94454 1.93327 1.88365 1.87848 1.88819 2.13677 2.03571 2.11070 2.10846 2.09266 2.08206 2.07178 2.08207 2.12934 0.11611 -3.03011 -3.04492 1.10984 -0.90942 -0.91650 -3.04492 1.21900 1.10866 -1.01977 -3.03903 -3.01072 1.13504 -0.88802 1.14025 -0.99718 -3.02023 -0.88391 -3.02133 1.23880 -3.02810 -0.90654 1.12003 -0.90007 1.22148 -3.03513 1.11535 -3.04628 -1.01971 -3.11819 1.05124 -0.97709 -0.98827 -3.10203 1.15283 1.04032 -1.07344 -3.10176 -1.06857 1.06764 3.09118 3.08598 -1.06099 0.96255 1.06574 -3.08123 -1.05769 1.27151 -0.87573 -2.89388 -2.89458 1.24136 -0.77678 -0.87530 -3.02254 1.24250 2.12956 -1.00652 -0.00556 3.14155 -2.04128 1.10583 -1.55758 1.56517 0.57279 -2.58764 2.61183 -0.54860 -1.11314 1.02637 3.04840 3.04332 -1.10035 0.92167 1.02049 -3.12318 -1.10115 -1.08697 3.08650 1.06705 1.04504 -1.06468 -3.08413 3.05788 0.94817 -1.07128 -3.02099 -0.89517 1.13740 1.12084 -3.03652 -1.00396 -0.90138 1.22444 -3.02617 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0.00006 0.00010 0.00010 0.00004 0.00008 0.00008 0.00001 0.00005 0.00005 0.00018 0.00015 0.00015 0.00020 0.00018 0.00017 0.00021 0.00018 0.00018 0.00020 0.00021 0.00020 0.00016 0.00016 0.00015 0.00019 0.00019 0.00018 0.00034 0.00035 0.00039 0.00039 0.00039 0.00040 0.00013 0.00016 0.00013 0.00011 0.00014 0.00011 0.00011 0.00015 0.00012 -0.00003 -0.00004 -0.00012 -0.00013 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00013 0.00003 0.00010 0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00010 -0.00014 -0.00001 -0.00005 -0.00003 0.00001 0.00000 0.00004 2.66282 1.87049 2.91991 2.92116 2.09771 2.09873 2.91856 2.09887 2.09607 2.91850 2.09487 2.09971 2.93873 2.09674 2.09737 2.94594 2.09647 2.09522 2.86441 2.09458 2.09860 2.87834 2.09441 2.09177 2.92585 2.94103 2.09702 2.09685 2.92122 2.09650 2.09805 2.86285 2.09896 2.09167 2.92255 2.09865 2.09516 2.56822 2.08481 2.67985 2.68211 2.08505 2.91823 2.10175 2.09970 2.67426 2.07676 2.67221 2.07187 2.09094 2.08706 2.09064 2.66971 2.66519 2.07081 2.06712 1.93623 1.96829 1.91333 1.90645 1.90662 1.91141 1.85425 1.97987 1.90464 1.91349 1.90537 1.90585 1.85012 1.97909 1.90126 1.90476 1.91473 1.90124 1.85892 1.97958 1.90990 1.90767 1.89724 1.90892 1.85649 1.99010 1.89823 1.91449 1.89218 1.90404 1.86026 1.97852 1.90814 1.89046 1.91016 1.91016 1.86278 1.98487 1.89320 1.89354 1.92388 1.90073 1.86356 2.00246 1.90286 1.90553 1.89312 1.89680 1.85766 1.99335 1.90816 1.89489 1.90475 1.89853 1.85946 1.97282 1.88090 1.92490 1.90750 1.91735 1.85629 1.97736 1.90949 1.91808 1.90194 1.89629 1.85672 2.18606 2.02339 2.07372 2.11435 2.09875 2.06993 2.19580 2.01969 2.06770 1.97372 1.89414 1.90451 1.91168 1.91318 1.86329 2.10090 2.08773 2.09450 2.10455 2.08423 2.09437 1.93343 1.94452 1.93327 1.88366 1.87848 1.88820 2.13676 2.03571 2.11071 2.10846 2.09267 2.08206 2.07176 2.08208 2.12933 0.11559 -3.03054 -3.04526 1.10951 -0.90974 -0.91684 -3.04525 1.21868 1.10830 -1.02011 -3.03936 -3.01085 1.13489 -0.88816 1.14014 -0.99731 -3.02036 -0.88402 -3.02147 1.23866 -3.02858 -0.90698 1.11961 -0.90057 1.22103 -3.03557 1.11485 -3.04673 -1.02014 -3.11824 1.05122 -0.97711 -0.98828 -3.10200 1.15285 1.04029 -1.07343 -3.10176 -1.06868 1.06753 3.09107 3.08584 -1.06113 0.96240 1.06562 -3.08135 -1.05781 1.27138 -0.87587 -2.89400 -2.89473 1.24121 -0.77692 -0.87545 -3.02270 1.24236 2.12975 -1.00624 -0.00534 -3.14133 -2.04106 1.10613 -1.55791 1.56484 0.57245 -2.58798 2.61148 -0.54895 -1.11307 1.02647 3.04850 3.04336 -1.10027 0.92176 1.02051 -3.12313 -1.10110 -1.08680 3.08665 1.06719 1.04524 -1.06450 -3.08396 3.05809 0.94835 -1.07111 -3.02078 -0.89496 1.13760 1.12100 -3.03636 -1.00381 -0.90119 1.22464 -3.02599 2.19528 -0.94445 -1.99333 1.15011 0.03713 -3.10261 -3.13167 1.02669 -0.99751 1.02147 -1.10336 -3.12756 -0.99472 -3.11954 1.13944 -3.14127 -0.00158 -0.00543 3.13426 3.11483 -0.03745 -0.00823 3.12267 -3.12325 0.02736 -0.00002 -3.13260 -1.02648 -3.12363 1.05676 1.08845 -1.00870 -3.11149 3.12739 1.03024 -1.07255 -3.13440 0.01191 0.01792 -3.11895 0.00483 -3.13378 3.13736 -0.00125 3.13905 -0.00454 -0.00700 3.13259 -0.00133 -3.14086 3.13730 -0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.006211 0.001160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.615368e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 19 20 21 21 22 20 56 3 4 23 24 5 25 26 6 27 28 7 29 30 8 31 32 13 33 34 14 35 36 10 11 37 38 12 39 40 15 41 42 16 43 44 15 45 17 18 46 19 47 48 20 49 21 50 51 52 53 22 22 54 55 1.4091 0.9898 1.5452 1.5458 1.1101 1.1106 1.5444 1.1107 1.1092 1.5444 1.1086 1.1111 1.5551 1.1095 1.1099 1.5589 1.1094 1.1087 1.5158 1.1084 1.1105 1.5232 1.1083 1.1069 1.5483 1.5563 1.1097 1.1096 1.5458 1.1094 1.1102 1.515 1.1107 1.1069 1.5466 1.1106 1.1087 1.3591 1.1032 1.4181 1.4193 1.1034 1.5443 1.1122 1.1111 1.4152 1.099 1.4141 1.0964 1.1065 1.1044 1.1063 1.4128 1.4104 1.0958 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 A103 20 3 3 3 4 4 23 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 13 13 33 6 6 6 14 14 35 10 10 10 11 11 37 9 9 9 12 12 39 9 9 9 15 15 41 10 10 10 16 16 43 7 7 15 8 8 17 11 11 13 12 12 12 19 19 47 14 14 20 14 14 21 16 16 16 51 51 52 1 1 17 18 18 22 20 20 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 56 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 15 45 45 17 18 18 13 46 46 19 47 48 47 48 48 20 49 49 21 50 50 51 52 53 52 53 53 17 22 22 22 54 54 21 55 55 110.9387 112.7742 109.6268 109.2315 109.2413 109.5154 106.241 113.4374 109.1287 109.6351 109.1699 109.1962 106.0044 113.3927 108.9323 109.1359 109.7063 108.934 106.5086 113.4217 109.4285 109.3 108.7021 109.3763 106.3694 114.0245 108.7602 109.6919 108.4156 109.0925 106.5849 113.3601 109.3299 108.314 109.4436 109.4451 106.7296 113.723 108.4737 108.4915 110.2306 108.9045 106.7742 114.7345 109.024 109.1781 108.4666 108.6801 106.4357 114.2122 109.3272 108.5679 109.1328 108.7795 106.5404 113.0338 107.7656 110.2914 109.2919 109.8566 106.3569 113.2927 109.4052 109.8996 108.974 108.6491 106.3823 125.249 115.9337 118.8166 121.1431 120.2498 118.5985 125.813 115.7179 118.469 113.085 108.5245 109.12 109.5339 109.6174 106.758 120.3726 119.6183 120.0062 120.582 119.4178 119.9982 110.7764 111.4142 110.7682 107.9252 107.6292 108.1855 122.4279 116.6376 120.9339 120.8056 119.9008 119.2934 118.7041 119.2936 122.0022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 56 56 4 4 4 23 23 23 24 24 24 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 33 33 34 34 6 6 35 35 36 36 11 11 11 37 37 37 38 38 38 10 10 10 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 9 9 41 41 42 42 10 10 10 43 43 43 44 44 44 7 7 45 45 8 8 18 18 8 8 17 17 12 12 12 47 47 47 48 48 48 14 14 49 49 14 14 50 50 1 1 17 17 18 18 54 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 20 20 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 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 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 17 22 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 45 15 45 15 45 17 18 17 18 17 18 12 39 40 12 39 40 12 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 13 46 13 46 13 46 19 47 48 19 47 48 19 47 48 11 46 11 46 20 49 20 49 21 50 21 50 51 52 53 51 52 53 51 52 53 1 22 1 22 22 54 22 54 21 55 21 55 20 55 20 6.6527 -173.6125 -174.4612 63.5891 -52.1062 -52.5114 -174.4612 69.8436 63.5213 -58.4285 -174.1237 -172.5018 65.033 -50.8796 65.3313 -57.1339 -173.0465 -50.6443 -173.1096 70.9778 -173.4972 -51.9412 64.1729 -51.5704 69.9857 -173.9002 63.9048 -174.5392 -58.4251 -178.659 60.2317 -55.9829 -56.6237 -177.7331 66.0523 59.6059 -61.5034 -177.718 -61.2248 61.1713 177.1114 176.8136 -60.7903 55.1498 61.0627 -176.5412 -60.6011 72.8523 -50.1759 -165.8069 -165.847 71.1248 -44.5062 -50.1507 -173.1789 71.1901 122.0146 -57.6695 -0.3184 -180.0025 -116.9567 63.3593 -89.2428 89.6779 32.8184 -148.2609 149.647 -31.4323 -63.778 58.8068 174.6605 174.3694 -63.0457 52.808 58.47 -178.9451 -63.0914 -62.279 176.8434 61.1372 59.8762 -61.0015 -176.7076 175.2037 54.326 -61.3801 -173.0897 -51.2892 65.1683 64.2195 -173.98 -57.5225 -51.645 70.1555 -173.387 125.7612 -54.1331 -114.2317 65.8741 2.1052 -177.7891 -179.439 58.8155 -57.1607 58.5196 -63.2259 -179.2022 -56.9996 -178.7451 65.2786 -179.98 -0.0884 -0.3043 179.5873 178.4676 -2.1465 -0.4705 178.9153 -178.9478 1.5669 0.0001 -179.4852 -58.8127 -178.9705 60.548 62.3638 -57.794 -178.2756 179.1873 59.0296 -61.452 -179.5956 0.6807 1.0209 -178.7028 0.2744 -179.5532 179.7568 -0.0708 179.8603 -0.2524 -0.4007 179.4867 -0.0745 -179.9586 179.7541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 AuxInfo=1/0/N:19,16,12,10,9,11,15,13,7,5,3,2,4,6,21,8,18,22,17,14,20,1/CRV:7.3,8.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:56OCCCCCCCCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;s9;s10;s7;s8;s11s13;s12;s14;s14;s16;s1s17;s18;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s16;s17;s18;s19;s19;s19;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3659889 0.1567938 0.1223352 -9.89263 -9.89192 -9.88916 -9.88671 -9.88459 -9.88421 -9.88357 -9.88298 -9.88281 -9.88173 -9.88004 -9.87953 -9.87693 -9.87631 -9.87314 -9.87188 -9.85989 -0.97813 -0.78078 -0.74026 -0.73045 -0.71955 -0.70399 -0.68748 -0.67184 -0.66708 -0.64714 -0.62224 -0.60000 -0.57112 -0.56377 -0.55039 -0.52682 -0.51702 -0.51244 -0.50663 -0.49534 -0.48341 -0.47858 -0.44662 -0.42810 -0.41961 -0.41009 -0.40889 -0.39432 -0.38844 -0.38651 -0.38444 -0.38061 -0.37166 -0.36234 -0.35987 -0.35408 -0.34951 -0.34029 -0.33934 -0.33338 -0.32497 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 -0.4866 -1.5217 -0.8667 1.8176 -147.0546 -138.0715 -129.4694 -4.7535 2.5114 -0.0854 -8.8561 0.1270 8.7291 -4.7535 2.5114 -0.0854 40.2598 -30.4195 -51.2316 4.0116 -18.9937 12.5831 25.8959 3.1784 -5.3171 6.9168 -8721.9011 -3351.6829 -844.5712 -289.5168 -32.3376 -268.8101 179.0637 -196.3957 97.4652 -1904.4816 -1428.3467 -691.4252 78.8245 -21.2173 -51.2701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:19,16,12,10,9,11,15,13,7,5,3,2,4,6,21,8,18,22,17,14,20,1/CRV:7.3,8.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:56OCCCCCCCCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;s9;s10;s7;s8;s11s13;s12;s14;s14;s16;s1s17;s18;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s16;s17;s18;s19;s19;s19;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3170498 0.1350595 0.1025538 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= 285 285 285 285 285 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 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 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= 20100 NPrTT= 99354 LenC2= 17231 LenP2D= 51722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.98D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 282 282 282 282 282 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -894.024377410905 -894.205602739152 -0.181225328247 -894.575821489484 -0.370218750332 -894.574626672462 0.001194817022 -894.585196890089 -0.010570217627 -894.586097037056 -0.000900146967 -894.586143826342 -0.000046789286 -894.586147923284 -0.000004096943 -894.586191976323 -0.000044053038 -894.586192369005 -0.000000392683 -894.586192463118 -0.000000094113 -894.586192751515 -0.000000288396 -894.586192761499 -0.000000009985 -894.586192761852 -0.000000000352 -894.586192761967 -0.000000000115 -894.586192761959 0.000000000007 -894.586192762 16 8.904912088987e+02 -5.787957642348e+03 2.147712945061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91449995e-01 -5.98696908e-01 -3.40995009e-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 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 1 1 1 -0.007639879 0.019376380 -0.017079255 -0.000659693 0.003788492 -0.003965293 -0.000758562 0.000417921 0.005509047 0.001623585 0.002238656 0.005881709 -0.001175551 -0.003472694 -0.001260559 0.000182317 -0.004929709 -0.000524805 -0.008842727 -0.008413803 0.001251579 0.009368096 -0.009015840 -0.001937766 -0.001149215 0.006454192 -0.007993769 -0.001277820 0.001509361 -0.002082457 -0.006251189 0.008102146 0.004268808 0.001085872 -0.003006244 -0.002534323 -0.002618632 -0.021013579 -0.000476490 0.002429331 -0.009053600 -0.006270195 -0.001752766 0.020718427 0.000622576 -0.000484746 -0.000849981 -0.000830587 0.005043461 0.002545633 0.007555769 0.000876704 -0.002830638 0.003831685 0.008270742 -0.002765529 0.001214058 0.002659836 0.002423301 0.002116116 0.005994382 0.002390337 0.010666316 0.000451232 -0.000016570 -0.000768564 -0.000066684 0.001397205 0.001301524 0.000429534 -0.002215385 -0.001128667 -0.000021339 -0.001698705 -0.002395391 0.000206561 -0.002756596 0.001127650 0.001570373 -0.012125888 -0.000561851 0.000045809 -0.002288133 -0.002662177 0.000749920 -0.001887062 -0.000544704 0.000533037 0.001408600 0.001508139 -0.001437934 -0.001286215 -0.001085858 0.000139512 0.000720298 0.000097771 0.001085102 0.002310277 -0.000452445 -0.000053106 -0.001466811 0.001531388 -0.002378228 0.000769497 0.000719557 -0.000692361 0.001478375 0.001561292 -0.001557432 -0.000645726 -0.001473751 0.000797649 0.001237786 0.000248000 -0.000161272 -0.000376325 0.000344150 0.001765258 0.001476054 0.000002997 0.000278869 0.002163120 -0.001489159 -0.000325361 -0.002965535 -0.000746554 0.000559191 0.002747358 -0.000245649 0.000595143 -0.001464434 0.000602134 0.000856643 0.005991900 0.006005331 -0.000448493 -0.006037100 -0.006223192 -0.001719601 0.000936165 0.000177973 -0.003735292 0.010442438 0.002015401 -0.004001658 -0.002439716 -0.008263046 0.002209168 -0.005362020 0.003346627 -0.001020033 0.007036434 0.001904000 0.003704849 -0.000925191 0.001240409 -0.005057956 -0.004426513 0.004298684 0.001893687 0.001156822 0.003046577 0.000320249 0.004927892 -0.000409192 -0.000438582 -0.000429527 -0.000591564 0.021013579 0.004677489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.602439674457 -894.602453026842 -0.000013352385 -894.602452549538 0.000000477304 -894.602453142121 -0.000000592583 -894.602453145617 -0.000000003496 -894.602453147638 -0.000000002020 -894.602453147747 -0.000000000110 -894.602453147712 0.000000000035 -894.602453148 8 8.895936592009e+02 -5.602123011808e+03 2.055151155776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788401 -9.963537 -9.913148 -9.904099 -9.902309 -9.897916 -9.896699 -9.894727 -9.891456 -9.891368 -9.891144 -9.890874 -9.890319 -9.889766 -9.888939 -9.887997 -9.885216 -9.884705 -9.883520 -9.883341 -9.882609 -9.872239 -0.964883 -0.773997 -0.735270 -0.727448 -0.717599 -0.702696 -0.687968 -0.668605 -0.665999 -0.647573 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57.383637 105.843872 8.895936592009D+02 PT25471.500S 2018-01-17T10:20:32.000+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 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0.19040 1.17434 0.81413 0.74837 0.55445 0.84350 0.93808 0.84895 0.16694 0.12194 0.16667 0.51338 0.29311 0.51342 0.30471 0.51341 0.30138 0.51353 0.27901 0.51473 0.27125 0.51359 0.30612 0.51424 0.28691 0.51400 0.28962 0.51430 0.28700 0.51317 0.27545 0.51327 0.28584 0.51113 0.28380 0.51284 0.28739 0.51386 0.27638 0.51465 0.28896 0.51386 0.28951 0.51314 0.28075 0.51424 0.30680 0.51076 0.28985 0.51456 0.27476 0.51311 0.30171 0.51465 0.28433 0.51547 0.26596 0.51570 0.26372 0.51498 0.31557 0.51370 0.29218 0.51362 0.25480 0.51612 0.25099 0.51085 0.28372 0.50985 0.24135 0.51078 0.28381 0.51625 0.25995 0.51142 0.23618 0.48367 0.15958 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 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 H H H -0.451657 -0.369614 -0.361598 -0.362816 -0.390644 -0.390541 -0.480907 -0.571425 -0.406915 -0.348229 -0.469456 -0.362880 -0.182751 0.557260 -0.176657 -0.356278 -0.584762 -0.449337 -0.698192 0.307706 -0.190241 -0.377359 0.193509 0.181869 0.185212 0.207460 0.214017 0.180288 0.198850 0.196377 0.198699 0.211376 0.200888 0.205071 0.199767 0.209754 0.196396 0.196629 0.206115 0.178959 0.199391 0.210680 0.185177 0.201021 0.218565 0.220584 0.169457 0.194119 0.231579 0.232892 0.205437 0.248793 0.205411 0.223807 0.252394 0.356751 0.00000 -4.86939828e-01 -5.60453149e-01 -3.18470067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2377 -1.4245 -0.8095 2.0534 -146.1025 -135.7082 -134.2457 -7.6196 3.2520 -1.5603 -7.4171 2.9773 4.4398 -7.6196 3.2520 -1.5603 24.1899 -6.9218 -59.7437 -7.2793 -20.2214 8.8408 10.4752 6.9523 -25.7541 0.9917 -10053.1547 -4017.4929 -845.7897 -1.0909 -96.6671 57.4225 62.0697 -364.5473 62.9424 -2260.3809 -1659.7739 -806.9082 28.3312 -117.7669 70.8632 0 -894.6024531 5.142E-9 4.464E-6 -5.5143953,2.2135253,3.30087,-5.6649505,2.4177679,-1.1600731 C01 [X(C21H34O1)] -0.4869398 -0.5604531 -0.3184701 @ -0.000008186 0.000001055 0.000009678 -0.000007326 -0.000004415 0.000000113 0.000010206 -0.000003981 0.000000380 -0.000001397 0.000005079 0.000000574 0.000002385 -0.000019165 -0.000004243 0.000000153 -0.000006300 0.000004878 -0.000001740 0.000007055 0.000010837 0.000007005 -0.000001797 0.000005271 0.000000158 0.000004317 -0.000002853 0.000001059 -0.000009494 0.000001319 -0.000004844 0.000001527 -0.000005242 -0.000005807 0.000000197 -0.000007862 -0.000018644 -0.000007469 -0.000003087 -0.000000521 0.000011000 -0.000006678 0.000001115 0.000003284 -0.000002658 -0.000007747 -0.000006088 -0.000001657 -0.000000484 0.000001558 0.000003503 0.000000486 0.000004595 0.000007942 0.000006866 0.000006886 0.000006612 0.000002995 -0.000003790 0.000000218 0.000001596 -0.000002941 0.000003147 -0.000006062 0.000008032 -0.000000881 -0.000000471 0.000002013 0.000000087 -0.000000572 0.000002061 0.000002910 0.000003938 -0.000000017 0.000000174 0.000002395 0.000001590 -0.000003440 0.000000675 -0.000001154 -0.000002453 0.000002681 0.000000058 0.000002451 0.000001844 0.000000964 0.000000949 -0.000007166 -0.000000051 -0.000002562 0.000003251 0.000004669 0.000000089 0.000001542 0.000000869 0.000001342 0.000007701 -0.000001389 0.000000238 -0.000001315 0.000000348 -0.000001066 0.000000127 0.000000355 0.000002501 0.000002995 0.000004412 0.000004935 -0.000002369 -0.000001488 -0.000003344 0.000000001 -0.000005066 -0.000000212 0.000002673 0.000000196 -0.000005628 0.000002090 -0.000003913 0.000003307 0.000000991 -0.000005640 -0.000002294 0.000003132 0.000000884 -0.000002955 0.000000908 -0.000000503 -0.000000832 0.000000040 0.000001942 -0.000007445 0.000004153 -0.000001126 -0.000006632 0.000004579 -0.000003838 -0.000001754 -0.000003798 0.000003275 0.000000631 -0.000001857 0.000000964 -0.000001259 0.000008959 0.000001314 0.000004974 -0.000000848 0.000003609 0.000002068 -0.000001754 -0.000001898 -0.000000225 -0.000005553 -0.000000803 0.000000661 -0.000001244 0.000002333 -0.000002180 -0.000001726 0.000003750 0.000002907 0.000000921 0.000001359 0.000000921 0.000001812 0.000000774 -0.000006177 268.22409999999985 AuxInfo=1/0/N:19,16,12,10,9,11,15,13,7,5,3,2,4,6,21,8,18,22,17,14,20,1/CRV:7.3,8.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:56OCCCCCCCCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;s9;s10;s7;s8;s11s13;s12;s14;s14;s16;s1s17;s18;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s16;s17;s18;s19;s19;s19;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000242468 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H34O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:19,16,12,10,9,11,15,13,7,5,3,2,4,6,21,8,18,22,17,14,20,1/CRV:7.3,8.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:56OCCCCCCCCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;s9;s10;s7;s8;s11s13;s12;s14;s14;s16;s1s17;s18;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s16;s17;s18;s19;s19;s19;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4965.inp" -scrdir="/scratch/" chk=000242468-Freq.chk nprocshared=4 mem=7GB #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 000242468 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 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 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000219 0.000050 0.068211 0.023125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.407636e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1762.7757448180 288 664 288 84 84 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 C21H34O 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 0 268.22409999999985 AuxInfo=1/0/N:19,16,12,10,9,11,15,13,7,5,3,2,4,6,21,8,18,22,17,14,20,1/CRV:7.3,8.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:56OCCCCCCCCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;;s9;s9;s10;s7;s8;s11s13;s12;s14;s14;s16;s1s17;s18;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s16;s17;s18;s19;s19;s19;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3170498 0.1350595 0.1025538 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= 20100 NPrTT= 99354 LenC2= 17231 LenP2D= 51722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.98D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 282 282 282 282 282 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -894.065826688625 -894.238455835247 -0.172629146622 -894.590550393421 -0.352094558174 -894.588837275732 0.001713117690 -894.601375779536 -0.012538503804 -894.602198735091 -0.000822955555 -894.602241678439 -0.000042943348 -894.602246589875 -0.000004911436 -894.602394654553 -0.000148064677 -894.602394621574 0.000000032979 -894.602394978065 -0.000000356491 -894.602395068147 -0.000000090083 -894.602395080940 -0.000000012793 -894.602395081296 -0.000000000356 -894.602395081299 -0.000000000002 -894.602395081328 -0.000000000029 -894.602395081 16 8.895939610641e+02 -5.602123477762e+03 2.055151376799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306614. IVT= 271438 IEndB= 271438 NGot= 939524096 MDV= 73286123 LenX= 73286123 LenY= 73202738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878051329. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.55D+02 6.80D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 8.64D+01 2.12D+00. 168 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 2.44D-01 3.72D-02. 168 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 6.87D-05 5.38D-04. 68 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 5.54D-09 4.39D-06. 3 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.26D-13 3.71D-08. 1 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.42D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 744 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.639 -6.434 253.716 -25.812 2.924 184.742 349.916 -26.447 442.784 -68.057 10.849 347.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6666.900S 2018-01-17T10:48:42.000+01:00 -18.78840 -9.96352 -9.91314 -9.90409 -9.90231 -9.89790 -9.89670 -9.89472 -9.89144 -9.89135 -9.89115 -9.89085 -9.89031 -9.88977 -9.88894 -9.88800 -9.88522 -9.88471 -9.88353 -9.88335 -9.88261 -9.87224 -0.96488 -0.77399 -0.73527 -0.72745 -0.71760 -0.70269 -0.68797 -0.66860 -0.66600 -0.64757 -0.62434 -0.60113 -0.57428 -0.55900 -0.55097 -0.52797 -0.51939 -0.51075 -0.50969 -0.49657 -0.48343 -0.47682 -0.44313 -0.42446 -0.41708 -0.41478 -0.40727 -0.39384 -0.39023 -0.38512 -0.38027 -0.37763 -0.37230 -0.36517 -0.35968 -0.35326 -0.34886 -0.34372 -0.34023 -0.33308 -0.32805 -0.32299 -0.32082 -0.31261 -0.30713 -0.30077 -0.29997 -0.29584 -0.28961 -0.28570 -0.28320 -0.27981 -0.27488 -0.27425 -0.27115 -0.26867 -0.26810 -0.26434 -0.26238 -0.21753 -0.20333 -0.19216 -0.03466 -0.02280 -0.00972 0.02432 0.06449 0.07989 0.08874 0.08932 0.09349 0.09410 0.10149 0.10700 0.11152 0.11727 0.12091 0.12394 0.12873 0.13234 0.13682 0.14040 0.14462 0.14549 0.14947 0.15101 0.15514 0.15782 0.15908 0.16458 0.16896 0.16978 0.17319 0.17616 0.18186 0.18411 0.18568 0.18734 0.19033 0.19328 0.19467 0.19853 0.20155 0.20856 0.21420 0.21804 0.22160 0.22630 0.22837 0.23293 0.23629 0.24288 0.24671 0.24886 0.25564 0.26058 0.26924 0.27670 0.28167 0.28528 0.28761 0.28935 0.30130 0.30245 0.30497 0.31082 0.31371 0.31697 0.31841 0.32680 0.33708 0.33894 0.34259 0.34768 0.35006 0.35897 0.36187 0.36630 0.37094 0.37246 0.37493 0.38074 0.38401 0.39095 0.39910 0.40282 0.40512 0.41236 0.41830 0.42172 0.42890 0.43295 0.43780 0.44054 0.44952 0.45433 0.45836 0.47122 0.48074 0.48372 0.48712 0.49468 0.50375 0.51066 0.51377 0.51993 0.53115 0.53833 0.54226 0.55497 0.56751 0.57360 0.58238 0.58695 0.59652 0.60561 0.62213 0.63033 0.63997 0.64941 0.66664 0.69142 0.70334 0.72605 0.73258 0.76231 0.76966 0.81627 0.81929 0.85215 0.86507 0.87698 0.88734 0.90308 0.91861 0.92376 0.93066 0.93776 0.94915 0.96681 0.97956 0.98216 0.98976 0.99898 1.01294 1.01752 1.02573 1.03521 1.04240 1.05303 1.05559 1.07184 1.07759 1.09099 1.11664 1.12242 1.12672 1.12943 1.14002 1.14530 1.15098 1.15539 1.16847 1.17105 1.18221 1.19741 1.21499 1.22177 1.24867 1.25161 1.26394 1.29387 1.30407 1.32191 1.32280 1.34776 1.36696 1.37407 1.39904 1.40995 1.46181 1.48232 1.54585 1.75221 22.31006 22.42633 22.50359 22.51199 22.53888 22.55788 22.58145 22.59215 22.62766 22.63916 22.64964 22.66631 22.67171 22.67538 22.67790 22.68671 22.69276 22.69419 22.71044 22.74008 22.78603 41.54012 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 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 H H H -0.451751 -0.369765 -0.361574 -0.362835 -0.390583 -0.390497 -0.480897 -0.571457 -0.406822 -0.348472 -0.469515 -0.362840 -0.182638 0.557268 -0.176601 -0.356192 -0.584809 -0.449370 -0.698251 0.308064 -0.190283 -0.377616 0.193543 0.181898 0.185218 0.207425 0.214038 0.180296 0.198830 0.196371 0.198708 0.211367 0.200879 0.205046 0.199774 0.209750 0.196396 0.196612 0.206157 0.179028 0.199381 0.210655 0.185186 0.201023 0.218526 0.220569 0.169452 0.194081 0.231623 0.232907 0.205453 0.248795 0.205413 0.223807 0.252472 0.356755 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 O C C C C C C C C C C C C C C C C C C C C C -0.094996 0.005676 0.031069 0.031500 0.004618 0.019579 -0.074972 -0.161933 -0.013814 0.036713 -0.059479 0.023369 0.035889 0.557268 0.043968 0.007341 -0.353186 -0.216463 -0.038589 0.308064 0.033523 -0.125144 0.00000 4.85172813e-01 5.74187502e-01 -2.95754529e-01 2.47639319e+02 -6.43398365e+00 2.53716478e+02 -2.58119545e+01 2.92386649e+00 1.84741898e+02 -6.9417 -6.6269 -0.0007 -0.0006 -0.0001 4.8918 10.1243 16.9708 21.6411 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 9.8240 16.9035 21.5394 28.7869 38.0671 55.2648 63.6766 73.2045 82.1177 89.6183 95.7997 110.7575 125.4279 131.4007 155.7443 164.9547 189.4216 197.2491 223.2734 225.2137 237.4772 239.9195 284.0425 292.9373 319.3900 371.1217 383.2389 388.9904 400.4434 416.1090 426.5466 449.2144 460.5253 490.6964 506.4458 511.5703 522.7300 619.8046 697.8951 711.5246 721.1156 725.8182 742.3768 757.0724 776.7345 794.4097 814.1971 834.5078 837.3070 856.4761 866.2451 873.5610 889.5080 891.1724 895.1570 915.4339 927.0735 958.3761 971.7158 971.9642 978.2775 985.1588 996.3341 1004.6833 1026.9459 1034.9714 1045.7356 1060.5076 1066.1916 1071.6341 1082.5605 1089.0853 1096.9897 1103.2680 1107.9887 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