Gaussian 09 GINC-KIMIK2068 CBGUSER 000197970 EM64L-G09RevD.01 6-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 294.2414999999998 0 1 AuxInfo=1/0/N:24,19,16,13,11,10,7,12,5,6,15,22,23,20,21,9,3,4,8,18,17,14,2,1/E:(9,10)(12,13)(14,15)(17,18)/CRV:12.3,13.3,14.3,15.3,20.3,21.3,22.3,24.1/rA:59O1NCCCCCCCCCCCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;;s10;s10;s11;s1s9;s12;s13;s14;s15;s16;s17;s17;s18s20;s18s21;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30002.inp" -scrdir="/scratch/" chk=000197970.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 000197970 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 R58 R59 R60 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 24 24 24 14 3 4 8 5 25 26 6 27 28 7 29 30 7 31 32 33 34 9 35 36 14 37 38 11 12 39 40 13 41 42 15 43 44 16 45 46 17 18 47 48 19 49 50 20 21 22 23 24 51 52 22 53 23 54 55 56 57 58 59 1.2159 1.5011 1.5008 1.499 1.538 1.1111 1.112 1.5379 1.1111 1.1116 1.5336 1.1047 1.1086 1.5337 1.1084 1.1046 1.1062 1.1054 1.5386 1.1136 1.1111 1.5103 1.1085 1.1127 1.5347 1.5337 1.1072 1.1073 1.5347 1.1072 1.1073 1.5373 1.1077 1.1079 1.5345 1.1071 1.1071 1.4945 1.5035 1.1092 1.1094 1.5352 1.1069 1.107 1.4022 1.4058 1.4049 1.404 1.5271 1.1076 1.1076 1.3951 1.0905 1.3942 1.095 1.0884 1.0886 1.0959 1.0957 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 3 3 4 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 7 7 29 4 4 4 7 7 31 5 5 5 6 6 33 2 2 2 9 9 35 8 8 8 14 14 37 11 11 11 12 12 39 10 10 10 13 13 41 10 10 10 15 15 43 11 11 11 16 16 45 1 1 9 12 12 12 18 18 47 13 13 13 19 19 49 14 14 20 15 15 22 16 16 16 24 24 51 17 17 22 17 17 23 18 18 20 18 18 21 19 19 19 57 57 58 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 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 4 8 8 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 7 31 32 31 32 32 6 33 34 33 34 34 9 35 36 35 36 36 14 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 9 17 17 18 47 48 47 48 48 19 49 50 49 50 50 20 21 21 22 23 23 24 51 52 51 52 52 22 53 53 23 54 54 20 55 55 21 56 56 57 58 59 58 59 59 110.9831 110.7289 110.9046 109.8509 112.723 107.7085 109.8981 109.3914 107.1681 109.9019 107.8112 112.6634 109.5439 109.8478 106.9767 111.1452 109.6482 109.2557 110.58 109.5773 106.5174 111.0095 109.3191 109.7149 109.5591 110.5757 106.554 109.8613 110.1765 110.1846 110.1785 110.1989 106.184 108.2637 110.1687 113.8181 108.7559 110.0129 105.7194 111.6319 110.3798 108.8781 110.2656 110.3929 105.0845 111.3024 109.8347 109.8232 109.9868 109.9724 105.7739 111.4214 109.9196 109.9076 109.8434 109.8374 105.7562 111.4032 110.1035 110.0926 109.6849 109.6636 105.7366 111.4118 109.8871 109.8945 109.8485 109.8559 105.7899 121.7535 120.7458 117.4967 110.6378 109.9529 109.929 110.581 110.5109 105.0935 111.4878 109.9813 109.9734 109.7715 109.7677 105.6969 123.0138 117.7729 119.2116 120.2635 120.317 119.4188 111.7066 109.8687 109.8645 109.7017 109.6985 105.8318 120.3429 120.5199 119.1364 120.5802 118.9571 120.4623 120.3505 119.8671 119.7825 120.0947 120.0526 119.8526 111.6197 111.1867 111.6244 107.4054 107.3629 107.4109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 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 2 2 2 35 35 35 36 36 36 8 8 37 37 38 38 12 12 12 39 39 39 40 40 40 11 11 11 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 11 11 11 45 45 45 46 46 46 1 1 9 9 12 12 47 47 48 48 13 13 13 49 49 49 50 50 50 14 14 21 21 14 14 20 20 15 15 23 23 15 15 22 22 16 16 16 51 51 51 52 52 52 17 17 53 53 17 17 54 54 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 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 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 5 25 26 5 25 26 6 27 28 6 27 28 9 35 36 9 35 36 7 29 30 7 29 30 7 29 30 7 31 32 7 31 32 7 31 32 6 33 34 6 33 34 6 33 34 5 33 34 5 33 34 5 33 34 14 37 38 14 37 38 14 37 38 1 17 1 17 1 17 13 41 42 13 41 42 13 41 42 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 20 21 20 21 22 23 22 23 22 23 24 51 52 24 51 52 24 51 52 22 53 22 53 23 54 23 54 20 55 20 55 21 56 21 56 57 58 59 57 58 59 57 58 59 18 55 18 55 18 56 18 56 -59.7029 63.2186 -178.7698 176.6725 -60.406 57.6056 59.853 179.1937 -62.9991 -176.6231 -57.2824 60.5248 -150.7868 -31.9753 86.5558 85.5435 -155.645 -37.114 57.3533 179.9202 -63.6888 -67.2178 55.349 171.74 175.3821 -62.051 54.34 -57.5429 63.4316 179.9409 -175.8184 -54.8439 61.6654 66.9533 -172.0722 -55.5629 -55.1334 66.4325 -176.7299 -177.1604 -55.5945 61.2431 65.7197 -172.7145 -55.8769 55.1731 -66.3916 176.7611 -65.6599 172.7754 55.9281 177.1891 55.6244 -61.2229 173.2061 -63.7814 51.0807 53.5034 176.5158 -68.622 -61.8491 61.1633 176.0255 -1.3461 177.9282 -124.4235 54.8507 119.9038 -60.8219 179.9845 57.978 -58.0248 57.9346 -64.0719 179.9253 -57.9918 -179.9983 63.9989 179.981 -58.0989 58.0955 -58.0573 63.8628 -179.9428 58.0437 179.9638 -63.8418 179.9847 58.0005 -58.0167 -57.9648 -179.9489 64.0339 57.9534 -64.0307 179.9521 -179.9965 57.5676 -57.6651 57.8414 -64.5945 -179.8272 -57.8628 179.7012 64.4685 179.9731 57.9705 -58.0345 -58.0204 179.977 63.972 57.9522 -64.0505 179.9445 -168.5868 10.9414 12.1312 -168.3406 -90.1128 89.5749 31.9556 -148.3567 147.8967 -32.4156 179.9889 -58.0275 58.0124 -57.8873 64.0963 -179.8639 57.8778 179.8614 -64.0988 179.7908 0.1188 0.2692 -179.4029 -179.9775 -0.1752 -0.4308 179.3714 179.6981 -0.2776 0.0076 -179.968 -179.8579 0.2093 -0.1676 179.8997 -60.0736 -179.9884 60.0866 177.8468 57.932 -61.993 61.9984 -57.9164 -177.8414 -0.0605 179.9151 179.616 -0.4083 0.3819 -179.6851 -179.4173 0.5156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 350 354 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 59 59 59 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= 23005 NPrTT= 114135 LenC2= 15213 LenP2D= 46075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.00D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 350 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00095 0.00278 0.00296 0.00301 0.00310 0.00312 0.00346 0.00407 0.00441 0.00496 0.00517 0.00615 0.00741 0.00796 0.01521 0.01566 0.01711 0.02001 0.02055 0.02073 0.02106 0.02114 0.02120 0.02160 0.02234 0.02990 0.03179 0.03405 0.03410 0.03420 0.03444 0.03455 0.03484 0.03981 0.04126 0.04193 0.04382 0.04500 0.04542 0.04768 0.04771 0.04772 0.04779 0.04804 0.04856 0.04888 0.05040 0.05299 0.05395 0.05458 0.05482 0.05555 0.05565 0.05852 0.06212 0.06661 0.07883 0.07964 0.07977 0.08342 0.08387 0.08401 0.08426 0.08429 0.08432 0.08455 0.08945 0.09052 0.09233 0.09258 0.09354 0.09825 0.11964 0.12226 0.12249 0.12259 0.12278 0.12283 0.12311 0.12397 0.12766 0.12828 0.13610 0.15263 0.15753 0.15953 0.15997 0.16000 0.16001 0.16008 0.16034 0.16177 0.19009 0.21011 0.21341 0.21855 0.21903 0.21909 0.21913 0.21983 0.22083 0.22194 0.22935 0.23342 0.23898 0.24395 0.24670 0.25063 0.25243 0.27346 0.27970 0.28152 0.28466 0.28787 0.28949 0.28971 0.29001 0.29047 0.29078 0.29515 0.29637 0.30140 0.31231 0.31541 0.32049 0.32279 0.32326 0.32365 0.32424 0.32439 0.32451 0.32486 0.32587 0.32675 0.32709 0.32750 0.32781 0.32828 0.32851 0.32855 0.32863 0.32869 0.32891 0.32899 0.32904 0.32908 0.32919 0.32923 0.33002 0.33033 0.33119 0.33153 0.33226 0.33384 0.34083 0.34136 0.34230 0.34271 0.34517 0.34835 0.34958 0.35003 0.37325 0.41478 0.42016 0.44909 0.45413 0.45922 0.47755 0.85665 RFO step: Lambda=-1.71283753D-08. 1 2 3 0.00250557 0.00000246 0.00000000 0.00000145 0.00000001 0.00000001 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 R58 R59 R60 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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 2.39725 2.81097 2.80917 2.80700 2.91378 2.12290 2.09012 2.91468 2.08855 2.12416 2.92132 2.09225 2.09256 2.91965 2.09254 2.09247 2.09759 2.09109 2.90776 2.08734 2.11427 2.89228 2.09319 2.09653 2.92059 2.91857 2.09835 2.09804 2.92061 2.09790 2.09762 2.94074 2.09535 2.09502 2.92048 2.09814 2.09821 2.83923 2.87063 2.09372 2.09279 2.92125 2.09826 2.09811 2.68628 2.68641 2.68349 2.68607 2.91791 2.09630 2.09627 2.66250 2.06967 2.65820 2.06991 2.07304 2.07296 2.09097 2.08932 2.09103 1.93526 1.94473 1.96721 1.94172 1.93844 1.88682 1.90190 1.92191 1.87179 1.94309 1.90161 1.93209 1.91122 1.90511 1.86918 1.93284 1.90906 1.89710 1.93261 1.91151 1.87962 1.93353 1.89721 1.90887 1.91123 1.93212 1.87977 1.91809 1.90813 1.93052 1.90832 1.93051 1.86744 1.95519 1.89082 1.95776 1.89055 1.91239 1.85298 1.97385 1.94274 1.89369 1.89323 1.90716 1.84883 1.97267 1.90744 1.90843 1.90797 1.90953 1.85403 1.97776 1.90673 1.90765 1.90642 1.90764 1.85351 1.96907 1.91331 1.91611 1.90286 1.90390 1.85504 1.97734 1.90786 1.90721 1.90694 1.90661 1.85382 2.11102 2.10393 2.06824 1.96031 1.89308 1.89658 1.92207 1.92267 1.86641 1.97821 1.90803 1.90843 1.90567 1.90594 1.85339 2.14305 2.07161 2.06853 2.10711 2.11433 2.06105 1.97193 1.90515 1.90513 1.91186 1.91200 1.85403 2.10330 2.10011 2.07974 2.10646 2.05774 2.11899 2.11444 2.08053 2.08821 2.11255 2.08069 2.08994 1.93696 1.94711 1.93682 1.88130 1.87753 1.88131 -1.02941 1.09244 3.14145 3.04741 -1.11393 0.93508 1.02772 3.13731 -1.09477 -3.06162 -0.95203 1.09908 -2.84241 -0.75805 1.28155 1.25207 -2.94677 -0.90716 0.99179 3.12648 -1.10884 -1.15122 0.98347 3.03134 3.08341 -1.06508 0.98279 -0.98861 1.11217 -3.12301 -3.09255 -0.99177 1.05623 1.14949 -3.03291 -0.98490 -0.94150 1.15309 -3.07808 -3.06238 -0.96779 1.08422 1.15052 -3.03808 -0.98606 0.93948 -1.15499 3.07607 -1.15293 3.03578 0.98366 3.06025 0.96578 -1.08634 2.98058 -1.16600 0.86172 0.89607 3.03268 -1.22279 -1.11814 1.01846 3.04619 -0.06581 3.07672 -2.22979 0.91274 2.04543 -1.09522 3.13061 1.00075 -1.02048 1.00172 -1.12814 3.13381 -1.02096 3.13236 1.11113 -3.13550 -1.01138 1.02022 -1.00691 1.11721 -3.13437 1.01669 3.14081 -1.11077 -3.13928 1.01285 -1.00913 -1.00925 -3.14030 1.12090 1.01181 -1.11924 -3.14123 3.12476 0.99628 -1.02677 0.99474 -1.13374 3.12640 -1.02410 3.13061 1.10756 3.13725 1.00710 -1.01515 -1.01437 3.13866 1.11641 1.00677 -1.12338 3.13755 -3.09013 0.04856 0.05053 -3.09397 -1.48471 1.61601 0.62718 -2.55528 2.68170 -0.50076 3.14133 -1.01013 1.00944 -1.01039 1.12133 3.14090 1.00916 3.14088 -1.12273 -3.13986 0.01044 0.00463 -3.12825 3.13711 -0.00655 -0.00726 3.13227 3.09422 -0.05113 -0.00773 3.13011 -3.09669 0.04815 0.00508 -3.13326 -1.04199 -3.14029 1.04469 3.11324 1.01494 -1.08327 1.08605 -1.01225 -3.11046 0.00291 -3.13491 3.13589 -0.00193 0.00240 3.14073 -3.13706 0.00127 0.00000 -0.00001 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0.00003 -0.00057 -0.00052 -0.00039 -0.00034 0.00042 0.00037 0.00040 0.00035 0.00045 0.00041 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00004 -0.00008 -0.00003 -0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00006 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00007 -0.00005 -0.00007 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00010 0.00001 -0.00003 -0.00008 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00001 -0.00004 0.00004 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00008 0.00011 -0.00003 0.00001 -0.00008 0.00000 -0.00001 -0.00004 0.00016 -0.00003 -0.00009 0.00005 -0.00006 -0.00012 -0.00007 0.00010 -0.00001 0.00011 0.00000 0.00015 -0.00011 -0.00002 -0.00010 0.00005 0.00002 -0.00001 -0.00015 0.00002 0.00017 -0.00003 0.00001 0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00007 0.00000 0.00001 0.00008 -0.00020 0.00018 -0.00008 -0.00007 -0.00001 0.00002 -0.00003 0.00008 0.00001 0.00004 -0.00005 0.00002 -0.00003 0.00001 0.00000 0.00006 -0.00005 0.00004 -0.00004 -0.00003 0.00002 -0.00005 0.00006 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00007 -0.00005 0.00006 0.00000 0.00004 0.00004 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00006 0.00008 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00008 -0.00012 -0.00015 -0.00019 -0.00024 -0.00027 -0.00014 -0.00018 -0.00016 -0.00005 -0.00009 -0.00007 0.00050 0.00053 0.00045 0.00043 0.00046 0.00038 0.00006 -0.00008 -0.00007 0.00007 -0.00007 -0.00005 0.00014 0.00000 0.00002 0.00011 0.00002 -0.00003 -0.00001 -0.00010 -0.00015 0.00009 -0.00001 -0.00006 0.00008 0.00018 0.00011 0.00025 0.00035 0.00028 0.00019 0.00030 0.00022 -0.00005 0.00004 -0.00005 0.00005 0.00014 0.00005 0.00006 0.00016 0.00006 0.00121 0.00096 0.00093 0.00121 0.00096 0.00092 0.00128 0.00102 0.00099 0.00127 0.00105 0.00141 0.00118 0.00151 0.00128 -0.00011 -0.00007 -0.00006 -0.00003 0.00002 0.00003 -0.00005 0.00000 0.00001 0.00076 0.00072 0.00073 0.00069 0.00064 0.00066 0.00073 0.00068 0.00069 0.00044 0.00044 0.00040 0.00039 0.00038 0.00035 0.00038 0.00038 0.00034 -0.00026 -0.00018 -0.00023 -0.00021 -0.00013 -0.00017 -0.00019 -0.00011 -0.00016 -0.00011 -0.00011 -0.00009 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00004 -0.00018 -0.00011 0.00005 0.00011 0.00056 0.00052 0.00045 0.00041 0.00052 0.00048 0.00018 0.00017 0.00018 0.00016 0.00014 0.00015 0.00016 0.00014 0.00016 0.00003 0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00003 0.00003 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 2.39726 2.81091 2.80912 2.80693 2.91378 2.12293 2.09012 2.91469 2.08857 2.12416 2.92142 2.09225 2.09254 2.91956 2.09257 2.09247 2.09759 2.09109 2.90771 2.08736 2.11426 2.89224 2.09323 2.09650 2.92059 2.91855 2.09836 2.09803 2.92060 2.09792 2.09762 2.94078 2.09536 2.09501 2.92049 2.09814 2.09822 2.83920 2.87062 2.09372 2.09277 2.92123 2.09827 2.09811 2.68629 2.68641 2.68351 2.68607 2.91791 2.09631 2.09627 2.66249 2.06969 2.65819 2.06992 2.07305 2.07296 2.09098 2.08933 2.09104 1.93525 1.94476 1.96728 1.94184 1.93841 1.88683 1.90182 1.92191 1.87178 1.94305 1.90177 1.93206 1.91113 1.90516 1.86912 1.93272 1.90899 1.89720 1.93260 1.91161 1.87961 1.93368 1.89710 1.90885 1.91113 1.93217 1.87978 1.91808 1.90798 1.93055 1.90849 1.93048 1.86744 1.95521 1.89080 1.95779 1.89057 1.91240 1.85291 1.97385 1.94274 1.89377 1.89303 1.90734 1.84875 1.97260 1.90743 1.90845 1.90795 1.90961 1.85404 1.97780 1.90669 1.90766 1.90640 1.90766 1.85352 1.96912 1.91326 1.91615 1.90282 1.90388 1.85506 1.97728 1.90791 1.90719 1.90694 1.90662 1.85383 2.11104 2.10396 2.06819 1.96024 1.89302 1.89663 1.92208 1.92270 1.86644 1.97824 1.90799 1.90843 1.90568 1.90594 1.85340 2.14302 2.07164 2.06852 2.10705 2.11440 2.06104 1.97190 1.90515 1.90516 1.91186 1.91200 1.85403 2.10330 2.10013 2.07972 2.10647 2.05772 2.11899 2.11446 2.08054 2.08818 2.11255 2.08070 2.08993 1.93697 1.94711 1.93680 1.88130 1.87753 1.88132 -1.02949 1.09231 3.14130 3.04722 -1.11417 0.93482 1.02757 3.13713 -1.09493 -3.06167 -0.95212 1.09900 -2.84190 -0.75753 1.28201 1.25249 -2.94631 -0.90678 0.99184 3.12639 -1.10891 -1.15115 0.98340 3.03129 3.08355 -1.06508 0.98280 -0.98850 1.11219 -3.12304 -3.09256 -0.99188 1.05608 1.14958 -3.03292 -0.98496 -0.94142 1.15327 -3.07798 -3.06213 -0.96744 1.08450 1.15072 -3.03778 -0.98584 0.93943 -1.15495 3.07602 -1.15288 3.03593 0.98371 3.06032 0.96594 -1.08627 2.98180 -1.16503 0.86265 0.89729 3.03364 -1.22186 -1.11686 1.01949 3.04717 -0.06454 3.07777 -2.22838 0.91393 2.04694 -1.09394 3.13050 1.00069 -1.02053 1.00169 -1.12813 3.13384 -1.02101 3.13236 1.11114 -3.13474 -1.01067 1.02095 -1.00622 1.11785 -3.13371 1.01742 3.14149 -1.11007 -3.13884 1.01329 -1.00873 -1.00886 -3.13992 1.12125 1.01219 -1.11886 -3.14088 3.12449 0.99610 -1.02700 0.99453 -1.13387 3.12622 -1.02429 3.13049 1.10740 3.13714 1.00700 -1.01524 -1.01444 3.13860 1.11636 1.00671 -1.12343 3.13752 -3.09031 0.04845 0.05057 -3.09386 -1.48415 1.61653 0.62763 -2.55487 2.68222 -0.50029 3.14152 -1.00997 1.00962 -1.01024 1.12147 3.14105 1.00932 3.14103 -1.12257 -3.13983 0.01048 0.00459 -3.12829 3.13708 -0.00657 -0.00722 3.13231 3.09420 -0.05117 -0.00770 3.13011 -3.09667 0.04817 0.00505 -3.13328 -1.04199 -3.14029 1.04468 3.11325 1.01496 -1.08326 1.08606 -1.01223 -3.11045 0.00292 -3.13488 3.13590 -0.00190 0.00240 3.14072 -3.13706 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.011386 0.002506 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.067179e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 24 24 24 14 3 4 8 5 25 26 6 27 28 7 29 30 7 31 32 33 34 9 35 36 14 37 38 11 12 39 40 13 41 42 15 43 44 16 45 46 17 18 47 48 19 49 50 20 21 22 23 24 51 52 22 53 23 54 55 56 57 58 59 1.2686 1.4875 1.4866 1.4854 1.5419 1.1234 1.106 1.5424 1.1052 1.1241 1.5459 1.1072 1.1073 1.545 1.1073 1.1073 1.11 1.1066 1.5387 1.1046 1.1188 1.5305 1.1077 1.1094 1.5455 1.5444 1.1104 1.1102 1.5455 1.1102 1.11 1.5562 1.1088 1.1086 1.5455 1.1103 1.1103 1.5025 1.5191 1.1079 1.1075 1.5459 1.1104 1.1103 1.4215 1.4216 1.42 1.4214 1.5441 1.1093 1.1093 1.4089 1.0952 1.4067 1.0953 1.097 1.097 1.1065 1.1056 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 3 3 4 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 7 7 29 4 4 4 7 7 31 5 5 5 6 6 33 2 2 2 9 9 35 8 8 8 14 14 37 11 11 11 12 12 39 10 10 10 13 13 41 10 10 10 15 15 43 11 11 11 16 16 45 1 1 9 12 12 12 18 18 47 13 13 13 19 19 49 14 14 20 15 15 22 16 16 16 24 24 51 17 17 22 17 17 23 18 18 20 18 18 21 19 19 19 57 57 58 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 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 4 8 8 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 7 31 32 31 32 32 6 33 34 33 34 34 9 35 36 35 36 36 14 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 9 17 17 18 47 48 47 48 48 19 49 50 49 50 50 20 21 21 22 23 23 24 51 52 51 52 52 22 53 53 23 54 54 20 55 55 21 56 56 57 58 59 58 59 59 110.882 111.425 112.7127 111.2526 111.0644 108.107 108.9708 110.1174 107.2458 111.3306 108.954 110.7006 109.5049 109.155 107.0961 110.7434 109.3809 108.6958 110.7306 109.5213 107.694 110.7832 108.702 109.37 109.5053 110.7024 107.7026 109.8983 109.3278 110.6109 109.3387 110.6098 106.9962 112.0244 108.336 112.1714 108.3205 109.5719 106.1679 113.0932 111.3105 108.5002 108.4741 109.2724 105.9302 113.0257 109.2881 109.345 109.3188 109.4081 106.2282 113.3176 109.2478 109.3001 109.23 109.2998 106.1985 112.8192 109.6248 109.785 109.026 109.0855 106.286 113.293 109.3121 109.2749 109.2596 109.2406 106.2163 120.9524 120.5464 118.5012 112.3176 108.4654 108.6659 110.1267 110.1607 106.9373 113.3432 109.3222 109.345 109.1871 109.2025 106.1917 122.7875 118.6943 118.518 120.7286 121.142 118.0896 112.983 109.1573 109.1561 109.5413 109.5496 106.2279 120.5104 120.3277 119.1601 120.6911 117.8997 121.4092 121.1487 119.2056 119.6454 121.0401 119.215 119.7447 110.9797 111.5611 110.9717 107.7906 107.5746 107.791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 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 2 2 2 35 35 35 36 36 36 8 8 37 37 38 38 12 12 12 39 39 39 40 40 40 11 11 11 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 11 11 11 45 45 45 46 46 46 1 1 9 9 12 12 47 47 48 48 13 13 13 49 49 49 50 50 50 14 14 21 21 14 14 20 20 15 15 23 23 15 15 22 22 16 16 16 51 51 51 52 52 52 17 17 53 53 17 17 54 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 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 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 5 25 26 5 25 26 6 27 28 6 27 28 9 35 36 9 35 36 7 29 30 7 29 30 7 29 30 7 31 32 7 31 32 7 31 32 6 33 34 6 33 34 6 33 34 5 33 34 5 33 34 5 33 34 14 37 38 14 37 38 14 37 38 1 17 1 17 1 17 13 41 42 13 41 42 13 41 42 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 20 21 20 21 22 23 22 23 22 23 24 51 52 24 51 52 24 51 52 22 53 22 53 23 54 23 54 20 55 20 55 21 56 21 56 57 58 59 57 58 59 57 58 59 18 55 18 55 18 56 18 -58.9811 62.5919 179.9916 174.6037 -63.8233 53.5764 58.8838 179.7544 -62.7258 -175.418 -54.5474 62.9724 -162.8578 -43.4333 73.4274 71.738 -168.8375 -51.9767 56.8252 179.1338 -63.5319 -65.9601 56.3485 173.6828 176.6666 -61.0247 56.3096 -56.6432 63.7227 -178.9353 -177.1902 -56.8244 60.5177 65.8612 -173.7729 -56.4309 -53.9438 66.067 -176.3611 -175.4612 -55.4504 62.1214 65.9201 -174.069 -56.4972 53.8282 -66.1761 176.2461 -66.0582 173.9375 56.3597 175.3397 55.3354 -62.2424 170.7749 -66.8067 49.3731 51.3413 173.7597 -70.0605 -64.0647 58.3537 174.5335 -3.7706 176.2832 -127.7575 52.2963 117.1946 -62.7515 179.371 57.339 -58.4691 57.3943 -64.6377 179.5543 -58.4968 179.4711 63.6631 -179.6511 -57.9478 58.4545 -57.6917 64.0116 -179.5861 58.2521 179.9553 -63.6423 -179.8676 58.0322 -57.819 -57.8256 -179.9258 64.223 57.9723 -64.1279 -179.9791 179.0353 57.0825 -58.8297 56.9944 -64.9584 179.1293 -58.6767 179.3705 63.4582 179.7513 57.7028 -58.1637 -58.1193 179.8322 63.9657 57.6835 -64.365 179.7685 -177.0515 2.7823 2.8949 -177.2713 -85.0677 92.5906 35.935 -146.4067 153.65 -28.6917 179.985 -57.8764 57.8367 -57.8912 64.2474 179.9604 57.8207 179.9593 -64.3276 -179.9005 0.5984 0.2654 -179.2357 179.7432 -0.375 -0.4158 179.4659 177.2856 -2.9296 -0.4426 179.3421 -177.4271 2.7588 0.2912 -179.5229 -59.7017 -179.9251 59.8564 178.3752 58.1518 -62.0667 62.2258 -57.9976 -178.2161 0.1665 -179.6173 179.6734 -0.1104 0.1373 179.9505 -179.7402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 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53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1.9603 -2.0702 -1.1119 3.0602 -138.9979 -152.4735 -149.3182 11.6625 0.0597 -1.5612 7.9320 -5.5436 -2.3884 11.6625 0.0597 -1.5612 -134.3750 21.2136 -9.7057 -4.5006 2.0246 -5.2246 -12.5702 4.2641 -5.0594 25.4278 -30367.5238 -2488.0548 -676.2159 234.8226 -87.7664 60.4040 41.5429 33.2828 40.9820 -5580.5259 -5263.3670 -543.5813 -2.6065 41.4585 16.3236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:24,19,16,13,11,10,7,12,5,6,15,22,23,20,21,9,3,4,8,18,17,14,2,1/E:(9,10)(12,13)(14,15)(17,18)/CRV:12.3,13.3,14.3,15.3,20.3,21.3,22.3,24.1/rA:59O1NCCCCCCCCCCCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;;s10;s10;s11;s1s9;s12;s13;s14;s15;s16;s17;s17;s18s20;s18s21;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4943440 0.0438623 0.0414452 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= 276 276 276 276 276 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 23005 NPrTT= 114135 LenC2= 15079 LenP2D= 45629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.48D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 274 274 275 275 275 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -987.383156560501 -987.589360306997 -0.206203746495 -987.855692143869 -0.266331836873 -986.981556164877 0.874135978993 -987.843021256468 -0.861465091591 -987.945185897685 -0.102164641217 -987.945988274714 -0.000802377029 -987.946245389395 -0.000257114681 -987.946278650425 -0.000033261030 -987.946372065460 -0.000093415035 -987.946376521558 -0.000004456098 -987.946375098251 0.000001423306 -987.946376997442 -0.000001899190 -987.946377044237 -0.000000046795 -987.946377046049 -0.000000001813 -987.946377046081 -0.000000000032 -987.946377046159 -0.000000000078 -987.946377046 17 9.833419008259e+02 -5.982201797062e+03 2.167329715920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310688 IEndB= 310688 NGot= 402653184 MDV= 402455547 LenX= 402455547 LenY= 402359006 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. 7.71222468e-01 -8.14495176e-01 -4.37464871e-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 57 58 59 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026297235 0.053753503 0.047205225 -0.007439386 0.006330785 0.015590346 0.005232442 -0.000413830 -0.011072557 0.006280749 0.001160610 -0.012654690 -0.004462810 0.003854322 -0.003143104 0.003983114 -0.005506342 0.000226680 -0.003811861 -0.004249741 -0.001809967 0.000348196 -0.000662925 -0.012344567 -0.007362384 -0.004333465 -0.001962236 -0.002060068 -0.003190316 0.003996607 0.002067156 0.003486610 -0.004122951 0.003227708 0.000882245 -0.001578903 -0.002192416 -0.003602282 0.004414914 0.027274392 -0.046918485 -0.040988803 0.000360160 0.004654756 -0.004859476 0.003373085 0.002943133 -0.003957928 -0.006567479 0.003166594 0.004160705 0.008880095 0.004108515 -0.008803039 0.000798072 -0.000624194 0.000496696 -0.004665287 -0.008980278 -0.005097993 0.000283533 0.008267010 0.009079382 0.000189164 -0.002976427 -0.002297498 -0.000770790 0.002462209 0.004051149 0.006163765 -0.001033746 -0.000568194 -0.000728596 -0.000741888 0.005616077 0.000896825 -0.002546004 0.002247078 -0.002541179 0.000605038 0.000687943 -0.002903473 0.002743521 0.004410361 -0.001960563 0.001104209 0.000853220 0.001577882 0.000215722 0.001292401 0.000068155 0.001826103 0.000545728 0.000262303 -0.001474574 0.002043448 0.000192520 0.001198982 0.002500813 -0.000555243 -0.000889895 -0.000760720 0.000691966 -0.006088791 -0.000704794 -0.001687339 -0.001972355 0.001862513 0.001285263 0.001119083 0.000240289 -0.001065920 0.000810934 0.003259790 -0.000500761 -0.001353260 -0.001454438 0.000246279 0.001446229 0.001303205 -0.000398879 -0.001297644 -0.001365338 0.000339699 0.001415587 0.001213900 -0.000134950 -0.000381288 -0.001118554 0.000303584 0.001051084 0.000235689 0.000412038 0.001417579 0.001350487 -0.000352586 -0.001438951 -0.001436459 -0.000081060 -0.002701533 0.001241307 0.000307604 -0.001352942 0.002629795 -0.000488337 -0.001595461 -0.001451344 0.000368820 0.001530569 0.001543866 -0.001011069 -0.000537809 -0.000978761 -0.000577461 0.001177907 0.000683466 -0.002287995 -0.001880605 -0.001189907 -0.001981151 -0.000531041 -0.000105631 0.002417780 -0.002302210 -0.004519267 0.004007419 0.003414638 0.001454944 -0.000891047 0.002044189 0.006484735 0.006963625 -0.000589788 -0.001275251 -0.003026068 -0.006023596 -0.001300393 0.053753503 0.008482908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -987.957227922089 -987.957374487072 -0.000146564983 -987.957374850078 -0.000000363007 -987.957384469096 -0.000009619017 -987.957386835659 -0.000002366563 -987.957384795575 0.000002040084 -987.957388276779 -0.000003481204 -987.957388333228 -0.000000056449 -987.957388333319 -0.000000000091 -987.957388333473 -0.000000000154 -987.957388333514 -0.000000000040 -987.957388334 11 9.825772988381e+02 -5.944633803067e+03 2.148911713923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310688 IEndB= 310688 NGot= 402653184 MDV= 402455547 LenX= 402455547 LenY= 402359006 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 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0.170904 0.173679 0.175239 0.175700 0.178265 0.181102 0.186375 0.188679 0.190589 0.194674 0.197436 0.202230 0.203019 0.205512 0.206128 0.207618 0.213854 0.217708 0.218765 0.226347 0.228625 0.236794 0.240002 0.240332 0.241837 0.245058 0.252152 0.255234 0.265495 0.266756 0.270089 0.277420 0.279073 0.279951 0.287483 0.294060 0.299602 0.301594 0.304871 0.307278 0.311225 0.312776 0.315773 0.316406 0.329971 0.333737 0.336557 0.340193 0.348757 0.353820 0.356496 0.359570 0.364554 0.368785 0.372598 0.373444 0.378137 0.386711 0.394201 0.398339 0.402072 0.403830 0.410724 0.420524 0.423302 0.428219 0.428864 0.435103 0.444533 0.450255 0.452843 0.462362 0.464991 0.469560 0.481441 0.487170 0.492385 0.493918 0.500236 0.507309 0.513602 0.519616 0.523885 0.527917 0.543559 0.546424 0.553714 0.564652 0.580365 0.595593 0.603023 0.618952 0.636667 0.658025 0.682296 0.688393 0.698614 0.735654 0.739599 0.760329 0.779407 0.803255 0.817407 0.827013 0.841197 0.848628 0.859142 0.873682 0.881908 0.884196 0.911572 0.922841 0.932740 0.941978 0.948058 0.959854 0.965084 0.972479 0.977276 0.983996 0.995664 1.004700 1.014265 1.017732 1.020887 1.032731 1.034659 1.045605 1.049521 1.054246 1.064764 1.076396 1.084707 1.095071 1.097980 1.115146 1.118092 1.137359 1.140079 1.151049 1.158709 1.159561 1.165007 1.169782 1.172189 1.180048 1.186927 1.198706 1.208876 1.215181 1.225226 1.260348 1.263240 1.299307 1.329479 1.361034 1.379090 1.405817 1.431425 1.440200 1.470880 1.494630 1.538404 1.607120 1.679945 22.343821 22.487888 22.498048 22.513398 22.556846 22.569686 22.578310 22.591513 22.594357 22.609505 22.622740 22.639954 22.663468 22.673369 22.676470 22.678079 22.682313 22.685921 22.690706 22.695657 22.731423 22.787127 31.566550 41.550820 29.117158 22.049187 15.955909 15.955459 15.953088 15.954430 15.954168 15.954033 15.958070 15.957997 15.954508 15.958371 15.956668 15.954726 15.958072 15.958081 15.958119 15.958940 15.958183 15.958756 15.957536 15.958274 15.957695 15.957725 2.612763 1.689863 1.492577 1.374477 1.410897 1.376533 1.450934 1.496634 1.589983 1.436980 1.472896 1.457882 1.517449 1.479379 1.419334 1.493908 1.487176 1.457331 1.383099 1.221860 1.224816 1.368613 1.182132 1.214817 0.978721 1.192395 1.018545 0.986780 1.140266 1.184173 1.135594 1.207062 1.151612 1.156394 1.124620 1.084239 1.146363 1.095524 1.334234 1.448836 1.091954 1.186799 1.316020 1.341260 1.384250 1.233477 1.252934 1.175056 1.277291 1.435127 1.304386 1.420822 1.133836 1.313776 1.199667 1.136364 1.173445 1.043398 1.112087 1.012951 1.391452 1.457737 1.450837 1.141853 1.396012 2.324453 1.668558 1.766195 1.378391 1.729527 1.025758 1.058319 1.112369 1.185751 0.968506 1.139675 1.075206 1.377019 1.253057 1.110020 1.171774 1.068233 1.083077 1.142290 1.250889 1.173565 1.174404 1.056793 1.173486 1.277518 1.167102 1.236722 1.179260 1.219709 1.149461 1.044954 1.298261 1.415419 1.359435 1.261946 1.251789 1.022448 1.108810 1.473782 1.113330 1.315928 1.108731 1.143745 1.441393 1.234023 1.196273 1.312279 1.260848 1.286633 1.383619 1.162566 1.248694 1.309355 1.425479 1.611669 1.615058 1.607563 1.536178 1.504591 1.472296 1.592046 1.394190 1.331474 1.514078 1.309639 1.422656 1.313554 1.138944 1.359083 1.343628 1.116389 1.681370 1.292354 1.438075 1.559801 1.435483 1.529771 1.532637 1.683503 1.767976 1.725507 1.560801 1.525032 1.811432 1.918623 1.609237 1.520309 1.557184 1.870595 1.633420 1.787088 2.024924 2.087453 1.946676 1.921614 1.717090 1.874676 2.086661 2.112141 2.346118 2.090654 2.074573 2.048518 2.211908 1.994752 1.898764 2.167041 2.356296 2.499193 2.302623 2.243323 2.341052 2.501538 1.686395 1.975797 2.194865 1.693886 2.163068 1.717063 2.051029 2.123612 2.500279 2.263301 3.111912 2.467527 2.084390 1.889100 2.122683 1.855359 1.816657 1.941160 2.445214 2.242007 2.338273 2.349920 2.470515 3.046435 2.896039 2.532726 2.749951 3.039447 2.644245 2.952107 2.883350 3.048312 2.990771 2.983209 3.034414 2.982000 3.051838 2.457641 3.097802 3.049568 3.015812 3.062613 3.059777 3.010660 2.872683 2.817965 2.690461 2.661249 2.799656 2.853657 2.874227 2.572664 2.603936 2.653746 2.621268 2.586571 2.700675 2.669858 2.588577 2.552582 2.560239 2.924481 2.698264 2.621175 2.573620 2.648229 2.601963 2.698619 2.792337 2.690844 2.663280 2.661543 2.822597 2.752424 2.745802 2.803028 2.758092 2.803003 2.889531 2.928531 3.200762 2.846940 3.865204 5.081649 57.410196 57.417862 57.410425 57.414656 57.416358 57.408591 57.412350 57.411309 57.410341 57.406457 57.401897 57.399690 57.387688 57.383617 57.374485 57.381414 57.379607 57.384441 57.375030 57.383141 57.399216 57.381664 80.072255 105.844551 9.825772988381D+02 PT8161S Mon Nov 6 04:10:04 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13244 0.85923 0.97181 0.84615 1.29588 1.10018 1.01114 0.40779 0.28220 0.28648 1.15952 0.83073 0.83762 0.79045 0.92017 0.89209 1.16127 0.09160 0.04795 0.35468 1.17436 0.81420 0.73246 0.62474 0.79407 0.90433 0.92237 0.06169 0.15699 0.19005 1.17435 0.81419 0.73195 0.62818 0.92722 0.80983 0.88657 0.16642 0.05267 0.16921 1.17428 0.81422 0.72396 0.61861 0.90588 0.86167 0.89773 0.15687 0.06850 0.17339 1.17428 0.81423 0.72399 0.62004 0.86539 0.89033 0.90974 0.07374 0.14766 0.18214 1.17428 0.81428 0.72465 0.60539 0.87508 0.88042 0.90849 0.11282 0.11876 0.18466 1.17434 0.81414 0.72907 0.65550 0.84611 0.87424 0.90586 0.06071 0.11792 0.19123 1.17423 0.81406 0.72478 0.64413 0.88251 0.89854 0.91470 0.09759 0.19079 0.19926 1.17429 0.81420 0.72390 0.61340 0.86757 0.89764 0.89737 0.05953 0.15899 0.16758 1.17429 0.81420 0.72383 0.61333 0.87106 0.89450 0.89586 0.06933 0.16428 0.17391 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6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 H 1S 2S 58 H 1S 2S 59 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13254 0.85916 0.97530 0.86956 1.29048 1.07888 0.99561 0.42375 0.29905 0.30355 1.15943 0.83083 0.83104 0.76902 0.89984 0.89817 1.20420 0.05649 0.03225 0.39223 1.17435 0.81419 0.73176 0.62431 0.79424 0.92018 0.90817 0.04323 0.17160 0.18422 1.17434 0.81420 0.73099 0.62897 0.92244 0.79855 0.90551 0.14748 0.04098 0.18176 1.17429 0.81422 0.72365 0.62437 0.89590 0.85775 0.90525 0.14816 0.06839 0.18090 1.17429 0.81423 0.72372 0.62465 0.85818 0.89548 0.90538 0.06826 0.15096 0.18468 1.17431 0.81428 0.72428 0.61289 0.87120 0.87081 0.91101 0.11295 0.11139 0.19457 1.17432 0.81415 0.72980 0.64203 0.84150 0.89105 0.89871 0.05085 0.13314 0.18059 1.17423 0.81408 0.72318 0.65531 0.88177 0.89374 0.91529 0.10285 0.18075 0.19931 1.17431 0.81422 0.72357 0.62004 0.86103 0.89839 0.89300 0.05966 0.16189 0.15884 1.17431 0.81421 0.72345 0.62050 0.86444 0.89538 0.89146 0.06888 0.16576 0.16618 1.17433 0.81419 0.72588 0.62027 0.86055 0.89323 0.89167 0.07465 0.16808 0.16686 1.17431 0.81422 0.72400 0.61771 0.86266 0.89687 0.89159 0.06816 0.16137 0.16152 1.17465 0.81372 0.78929 0.37219 0.90790 0.80879 0.73350 0.05770 0.10399 0.13105 1.17426 0.81414 0.72067 0.69627 0.86174 0.91127 0.90277 0.08626 0.21210 0.19562 1.17432 0.81424 0.72490 0.61190 0.86373 0.89509 0.89051 0.05650 0.16075 0.16092 1.17436 0.81385 0.75140 0.48349 0.89328 0.87139 0.84045 -0.06437 -0.07211 0.02858 1.17446 0.81391 0.76036 0.40802 0.90255 0.84977 0.80757 -0.13076 -0.10164 0.00691 1.17431 0.81428 0.72450 0.60713 0.85964 0.89654 0.89255 0.08064 0.15202 0.15509 1.17439 0.81395 0.75104 0.58120 0.92278 0.86487 0.82099 0.07668 0.17697 0.16478 1.17440 0.81397 0.75407 0.56629 0.91232 0.86525 0.82528 0.06979 0.16974 0.20705 1.17437 0.81398 0.74824 0.56686 0.90955 0.86639 0.84056 0.08365 0.18871 0.23615 1.17438 0.81400 0.74953 0.56948 0.91877 0.87000 0.82587 0.13095 0.18977 0.17641 1.17426 0.81436 0.72495 0.68431 0.90318 0.89676 0.89874 0.20395 0.19628 0.19919 0.51037 0.32226 0.51731 0.26781 0.51995 0.27949 0.50963 0.32159 0.51393 0.29449 0.51222 0.28426 0.51222 0.28454 0.51403 0.29571 0.51304 0.29781 0.51568 0.27167 0.51322 0.25352 0.51043 0.29682 0.51047 0.25593 0.50380 0.24446 0.51365 0.29391 0.51367 0.29114 0.51365 0.29291 0.51365 0.29075 0.51402 0.27483 0.51366 0.27252 0.51362 0.29577 0.51363 0.29675 0.51263 0.27778 0.51305 0.27572 0.51350 0.29857 0.51350 0.29773 0.51418 0.29103 0.51416 0.29072 0.51827 0.23660 0.51000 0.21560 0.51597 0.24888 0.51568 0.24726 0.51092 0.27902 0.51138 0.27300 0.51093 0.27933 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 57 58 59 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.227852 -0.073497 -0.366247 -0.345224 -0.392881 -0.399828 -0.397694 -0.356141 -0.540519 -0.364932 -0.384562 -0.389717 -0.372411 0.107210 -0.575095 -0.352847 0.279675 0.508841 -0.356687 -0.347646 -0.358152 -0.428458 -0.419175 -0.695985 0.167368 0.214884 0.200554 0.168788 0.191572 0.203522 0.203242 0.190260 0.189157 0.212645 0.233263 0.192749 0.233599 0.251742 0.192440 0.195192 0.193443 0.195606 0.211144 0.213822 0.190614 0.189618 0.209589 0.211236 0.187928 0.188770 0.194794 0.195120 0.245129 0.274401 0.235150 0.237058 0.210062 0.215621 0.209744 0.00000 9.53243417e-01 -9.00596091e-01 -5.29793136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4229 -2.2891 -1.3466 3.5950 -140.6398 -151.5227 -151.5192 12.6916 0.0419 -1.2188 7.2541 -3.6288 -3.6253 12.6916 0.0419 -1.2188 -103.2659 23.8111 -5.8122 -0.4930 -6.4380 -1.0625 -8.9661 1.0417 -5.3035 23.5418 -31260.1769 -2499.4335 -670.7563 242.0405 -135.2795 91.2224 42.7416 6.5858 39.7962 -5737.8376 -5458.8823 -556.2561 15.5269 31.3290 29.9830 0 -987.9573883 4.33E-9 8.521E-6 5.3932354,-2.6979469,-2.6952885,9.435868,0.031161,-0.906146 C01 [X(C22H35N1O1)] 0.9532434 -0.9005961 -0.5297931 @ 0.000006177 -0.000010540 0.000008906 0.000003078 -0.000004959 0.000027958 0.000006421 -0.000010649 -0.000019728 0.000011276 0.000010854 -0.000016085 -0.000003201 0.000025444 -0.000015343 -0.000027435 0.000003800 0.000014183 0.000029475 -0.000043473 -0.000001643 0.000005316 -0.000003544 -0.000026937 -0.000031647 0.000005470 -0.000013865 -0.000005439 0.000007495 0.000003580 0.000005189 0.000003149 0.000003453 0.000013117 -0.000009513 0.000008976 -0.000005817 0.000006461 0.000001923 -0.000010839 0.000013393 0.000006794 -0.000007960 0.000014462 -0.000011364 0.000007119 0.000002869 0.000000103 -0.000002759 -0.000003381 -0.000001121 0.000015932 0.000012196 0.000005943 -0.000004372 0.000003711 0.000001188 -0.000002989 -0.000002181 0.000000681 0.000003326 -0.000004534 0.000002357 -0.000001155 -0.000001380 0.000002888 -0.000009429 -0.000000794 0.000003616 -0.000000751 0.000004215 -0.000003445 0.000000013 -0.000009721 0.000008072 0.000001980 -0.000001701 0.000001798 -0.000001152 -0.000014849 -0.000002652 0.000002966 0.000001011 0.000001593 0.000001814 0.000000367 0.000003940 -0.000005651 -0.000003136 0.000003355 0.000000447 0.000006001 -0.000007428 0.000006578 -0.000001591 -0.000002583 -0.000009408 0.000008427 -0.000001570 0.000003695 -0.000004747 -0.000003266 -0.000002520 -0.000002637 0.000001705 -0.000003553 -0.000002120 0.000006747 0.000019523 -0.000003221 0.000006276 0.000002622 -0.000010072 0.000006939 -0.000001758 0.000002470 -0.000005659 0.000003316 -0.000000305 0.000002787 -0.000002142 -0.000004105 -0.000002615 -0.000000227 0.000002489 0.000000434 0.000000340 -0.000003254 -0.000001268 -0.000003277 0.000005885 -0.000001126 0.000003491 0.000002159 0.000002650 -0.000001569 0.000002881 -0.000005034 -0.000000483 -0.000003066 0.000000929 -0.000004278 -0.000002050 0.000004957 -0.000003328 -0.000001452 -0.000002721 0.000000710 0.000003524 0.000001784 0.000000072 0.000003598 -0.000003132 0.000002323 0.000005098 0.000000667 -0.000000974 -0.000005590 -0.000002823 -0.000002263 0.000001566 0.000003182 -0.000001319 -0.000000315 -0.000003989 -0.000000065 0.000002460 0.000004414 0.000000673 0.000004064 0.000005509 0.000004218 0.000005301 -0.000002233 -0.000003442 -0.000001939 -0.000002658 294.2414999999998 AuxInfo=1/0/N:24,19,16,13,11,10,7,12,5,6,15,22,23,20,21,9,3,4,8,18,17,14,2,1/E:(9,10)(12,13)(14,15)(17,18)/CRV:12.3,13.3,14.3,15.3,20.3,21.3,22.3,24.1/rA:59O1NCCCCCCCCCCCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;;s10;s10;s11;s1s9;s12;s13;s14;s15;s16;s17;s17;s18s20;s18s21;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000197970 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C22H35NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:24,19,16,13,11,10,7,12,5,6,15,22,23,20,21,9,3,4,8,18,17,14,2,1/E:(9,10)(12,13)(14,15)(17,18)/CRV:12.3,13.3,14.3,15.3,20.3,21.3,22.3,24.1/rA:59O1NCCCCCCCCCCCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;;s10;s10;s11;s1s9;s12;s13;s14;s15;s16;s17;s17;s18s20;s18s21;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30802.inp" -scrdir="/scratch/" chk=000197970-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 000197970 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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| 0.000052 0.000016 0.069529 0.022581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.978944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1825.1874238966 310 716 310 91 91 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 59 59 59 1.00e+00 60 F C22H35NO 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 0 0 0 294.2414999999998 AuxInfo=1/0/N:24,19,16,13,11,10,7,12,5,6,15,22,23,20,21,9,3,4,8,18,17,14,2,1/E:(9,10)(12,13)(14,15)(17,18)/CRV:12.3,13.3,14.3,15.3,20.3,21.3,22.3,24.1/rA:59O1NCCCCCCCCCCCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;;s10;s10;s11;s1s9;s12;s13;s14;s15;s16;s17;s17;s18s20;s18s21;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4943441 0.0438623 0.0414452 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= 23005 NPrTT= 114135 LenC2= 15079 LenP2D= 45629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.48D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 274 274 275 275 275 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -987.413023568454 -987.608106133461 -0.195082565007 -987.814526856806 -0.206420723346 -984.452347829497 3.362179027309 -987.533416759359 -3.081068929862 -987.935922724636 -0.402505965276 -987.953664736224 -0.017742011588 -987.956786064542 -0.003121328318 -987.957369713867 -0.000583649325 -987.957376510162 -0.000006796295 -987.957387591428 -0.000011081267 -987.957392334022 -0.000004742594 -987.957391920059 0.000000413963 -987.957392500500 -0.000000580441 -987.957392521652 -0.000000021152 -987.957392522918 -0.000000001266 -987.957392522988 -0.000000000070 -987.957392522984 0.000000000004 -987.957392523 18 9.825772804470e+02 -5.944633816557e+03 2.148911719691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311212 IEndB= 311212 NGot= 939524096 MDV= 939325935 LenX= 939325935 LenY= 939229394 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523192 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= 530000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.58D+02 1.48D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.52D+02 2.67D+00. 177 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 2.87D-01 5.28D-02. 175 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 7.61D-05 5.51D-04. 76 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.12D-08 5.60D-06. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 6.10D-13 8.36D-08. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 7.58D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 788 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.112 -4.836 218.477 15.668 19.067 192.336 488.254 -4.369 384.032 50.563 69.651 363.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6390.200S Mon Nov 6 04:36:52 2017 -18.74697 -13.97986 -9.98378 -9.92470 -9.91725 -9.91696 -9.91164 -9.91010 -9.90999 -9.90996 -9.90978 -9.90806 -9.90352 -9.89973 -9.89698 -9.89211 -9.88906 -9.88764 -9.88713 -9.88602 -9.88577 -9.88566 -9.88407 -9.87895 -0.94142 -0.83263 -0.78781 -0.73660 -0.72280 -0.71789 -0.70050 -0.68594 -0.67904 -0.67123 -0.66479 -0.63108 -0.59887 -0.58205 -0.55443 -0.55406 -0.55039 -0.53310 -0.52254 -0.51559 -0.50982 -0.48916 -0.48354 -0.45077 -0.43468 -0.42910 -0.42258 -0.41807 -0.40740 -0.40292 -0.39551 -0.39331 -0.38722 -0.37968 -0.37727 -0.37644 -0.37427 -0.37156 -0.36424 -0.35457 -0.34903 -0.34502 -0.34051 -0.33720 -0.33425 -0.32924 -0.31734 -0.31374 -0.31065 -0.30507 -0.30211 -0.29806 -0.29518 -0.29380 -0.28994 -0.28791 -0.27912 -0.27810 -0.27505 -0.27261 -0.26520 -0.26342 -0.26291 -0.23393 -0.22303 -0.19774 -0.15712 -0.08933 -0.04416 -0.00399 0.07920 0.08010 0.08374 0.08645 0.08906 0.09406 0.09576 0.09811 0.10321 0.10768 0.11081 0.11613 0.11987 0.12724 0.13097 0.13136 0.13430 0.13943 0.14476 0.14630 0.14869 0.15376 0.15584 0.15852 0.15961 0.16217 0.16510 0.17090 0.17368 0.17524 0.17570 0.17827 0.18110 0.18637 0.18868 0.19059 0.19467 0.19744 0.20223 0.20302 0.20551 0.20613 0.20762 0.21385 0.21771 0.21876 0.22635 0.22862 0.23679 0.24000 0.24033 0.24184 0.24506 0.25215 0.25523 0.26550 0.26676 0.27009 0.27743 0.27907 0.27996 0.28748 0.29406 0.29960 0.30159 0.30487 0.30728 0.31123 0.31278 0.31577 0.31640 0.32997 0.33374 0.33655 0.34020 0.34876 0.35382 0.35650 0.35957 0.36455 0.36879 0.37260 0.37344 0.37814 0.38672 0.39421 0.39833 0.40207 0.40384 0.41072 0.42053 0.42330 0.42822 0.42886 0.43510 0.44453 0.45025 0.45285 0.46237 0.46499 0.46956 0.48144 0.48717 0.49238 0.49392 0.50024 0.50731 0.51360 0.51961 0.52388 0.52791 0.54356 0.54642 0.55371 0.56465 0.58036 0.59559 0.60302 0.61895 0.63667 0.65802 0.68229 0.68839 0.69860 0.73565 0.73960 0.76033 0.77941 0.80326 0.81741 0.82702 0.84120 0.84863 0.85914 0.87369 0.88191 0.88419 0.91157 0.92284 0.93274 0.94198 0.94806 0.95985 0.96508 0.97248 0.97728 0.98400 0.99566 1.00470 1.01426 1.01773 1.02088 1.03273 1.03466 1.04560 1.04952 1.05424 1.06476 1.07640 1.08471 1.09507 1.09798 1.11515 1.11809 1.13736 1.14008 1.15105 1.15871 1.15956 1.16501 1.16978 1.17219 1.18005 1.18693 1.19871 1.20888 1.21518 1.22523 1.26035 1.26324 1.29930 1.32948 1.36104 1.37909 1.40581 1.43142 1.44020 1.47088 1.49463 1.53840 1.60712 1.67995 22.34382 22.48789 22.49805 22.51340 22.55684 22.56969 22.57831 22.59151 22.59436 22.60950 22.62274 22.63995 22.66347 22.67337 22.67647 22.67808 22.68231 22.68592 22.69070 22.69566 22.73142 22.78713 31.56655 41.55082 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 57 58 59 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.227852 -0.073477 -0.366351 -0.345143 -0.392830 -0.399918 -0.397689 -0.356166 -0.540518 -0.364922 -0.384575 -0.389727 -0.372411 0.107211 -0.575106 -0.352856 0.279700 0.508865 -0.356683 -0.347697 -0.358122 -0.428438 -0.419206 -0.695988 0.167389 0.214904 0.200541 0.168780 0.191567 0.203512 0.203259 0.190273 0.189159 0.212648 0.233272 0.192765 0.233601 0.251748 0.192438 0.195190 0.193447 0.195610 0.211146 0.213823 0.190615 0.189618 0.209591 0.211235 0.187931 0.188773 0.194793 0.195119 0.245132 0.274390 0.235143 0.237058 0.210064 0.215622 0.209744 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.227852 -0.073477 0.015943 0.024179 0.002250 -0.006386 0.004117 0.069870 -0.055169 0.022707 0.004481 0.035242 0.007822 0.107211 -0.154280 0.023848 0.279700 0.508865 0.033229 -0.102566 -0.083732 -0.193295 -0.182148 -0.060559 0.00000 9.52651315e-01 8.86794454e-01 5.53637960e-01 3.60111766e+02 -4.83604636e+00 2.18477161e+02 1.56681944e+01 1.90667894e+01 1.92336069e+02 -3.8992 -1.1960 -0.0008 0.0010 0.0022 3.8516 10.0534 17.9443 24.1443 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1130 17.7433 24.0964 30.9842 36.0008 46.8684 50.9037 66.6248 68.1849 91.0294 93.3572 98.7687 125.6575 134.8011 144.4500 145.9868 152.2875 197.9752 200.8551 231.4990 235.8643 243.9396 278.9208 298.7400 301.5544 332.6306 359.1613 379.4324 399.8444 402.9727 436.8927 442.1200 451.9457 460.1073 491.4426 516.3211 545.9227 579.2422 622.6729 633.7475 721.7116 725.9956 728.0792 743.4871 747.5021 788.3868 789.1183 790.3810 805.2706 824.4624 846.3367 853.1282 855.1960 856.4270 867.4554 888.6480 909.7682 930.5101 957.8667 967.9452 973.8136 983.7802 999.0779 999.5445 1003.1564 1010.6830 1015.3269 1030.9177 1039.3422 1049.2194 1056.9804 1068.8037 1074.5661 1077.9539 1080.7617 1094.4390 1108.2886 1118.3858 1122.7797 1128.5511 1151.4767 1154.9192 1169.0044 1186.0892 1189.2012 1207.2206 1212.1738 1220.2820 1221.6075 1241.5172 1254.3725 1256.9183 1258.3335 1264.8158 1278.3955 1281.4300 1282.7817 1291.4657 1292.3063 1295.9800 1296.4346 1303.9803 1315.1818 1320.5834 1329.5419 1339.5041 1339.9458 1344.4191 1349.1766 1351.5261 1351.8408 1366.9683 1383.0368 1388.5147 1393.2275 1412.4251 1434.2669 1453.3108 1460.1644 1460.3998 1461.1620 1461.7772 1464.5574 1464.8261 1468.0586 1468.8210 1474.5000 1478.3614 1479.1734 1481.0938 1486.8897 1489.4779 1500.2293 1559.1540 1592.0111 1619.8939 2814.3368 2826.1092 2873.9985 2949.7822 2950.8318 2953.2393 2960.0668 2966.3963 2967.5485 2969.9006 2971.8072 2973.6773 2980.6092 2983.9730 2984.0648 2984.8797 2990.8985 3002.2399 3015.2977 3022.6803 3024.5615 3025.7344 3029.5779 3035.5177 3037.8544 3044.6439 3050.7362 3051.9869 3053.6046 3068.5232 3071.2366 3120.1089 3123.0514 3150.3197 3157.0772 4.1793 3.5922 3.7241 3.7304 3.8828 1.6369 3.3175 4.1244 4.5191 2.6545 1.9808 2.1058 4.2601 2.4930 2.1540 2.0182 3.5368 3.7929 3.2891 4.2672 1.8996 1.0994 3.6256 2.4080 2.8323 3.6599 2.9711 2.0177 3.0212 2.8416 3.2502 3.4483 3.0068 2.9726 3.6598 3.3390 1.9034 2.2304 4.3669 6.8527 1.0608 3.7867 1.0785 3.0381 1.1417 1.7953 1.2026 2.5561 1.5534 3.7824 1.4439 1.4423 1.3900 2.2230 1.4290 1.8907 2.3637 1.2380 1.3112 1.5239 3.2687 3.7219 1.4496 2.3288 1.2535 3.8842 2.7372 1.9364 3.1498 2.1659 2.9973 1.6748 1.3679 2.3088 2.2140 1.9922 2.1795 2.5671 2.5006 1.2913 1.2835 2.4801 1.2585 1.7651 1.1949 1.8263 1.2810 1.5798 2.0154 2.1023 1.3380 1.3092 1.2621 1.1753 1.0623 1.1341 1.2284 1.3081 1.1277 1.3160 1.1450 1.7574 1.4126 1.3979 1.2958 1.4304 1.4709 1.5182 1.4855 1.5998 1.6704 1.4215 4.7990 1.2163 1.4850 3.2441 1.1038 1.0894 1.0867 1.0747 1.0716 1.0881 1.0679 1.0844 1.0866 1.0881 1.0846 1.0425 1.0971 1.0852 1.0906 1.0960 2.5726 7.0255 7.8189 6.5190 1.0714 1.0702 1.0710 1.0587 1.0587 1.0592 1.0591 1.0623 1.0588 1.0588 1.0365 1.0599 1.0591 1.0622 1.0965 1.0603 1.0987 1.1012 1.1026 1.0947 1.0876 1.1040 1.0904 1.0922 1.1047 1.1033 1.1047 1.0911 1.1034 1.1007 1.0993 1.0883 1.0891 1.0944 1.0954 0.0002 0.0007 0.0013 0.0021 0.0030 0.0021 0.0051 0.0108 0.0124 0.0130 0.0102 0.0121 0.0396 0.0267 0.0265 0.0253 0.0483 0.0876 0.0782 0.1347 0.0623 0.0385 0.1662 0.1266 0.1517 0.2386 0.2258 0.1711 0.2846 0.2719 0.3655 0.3971 0.3618 0.3708 0.5208 0.5245 0.3342 0.4409 0.9976 1.6216 0.3255 1.1759 0.3368 0.9895 0.3758 0.6575 0.4412 0.9408 0.5935 1.5148 0.6094 0.6185 0.5990 0.9606 0.6336 0.8797 1.1527 0.6315 0.7088 0.8412 1.8263 2.1223 0.8525 1.3708 0.7432 2.3377 1.6625 1.2126 2.0047 1.4048 1.9729 1.1272 0.9306 1.5807 1.5237 1.4059 1.5773 1.8918 1.8573 0.9690 1.0027 1.9490 1.0133 1.4631 0.9956 1.5682 1.1090 1.3860 1.7720 1.9092 1.2404 1.2186 1.1775 1.1078 1.0229 1.0972 1.1910 1.2854 1.1096 1.3023 1.1338 1.7606 1.4396 1.4363 1.3496 1.5121 1.5560 1.6168 1.5932 1.7217 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