Gaussian 09 GINC-KIMIK2031 CBGUSER 000081844 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1919999999999 0 1 AuxInfo=1/0/N:17,19,15,13,11,9,7,5,3,2,4,6,8,10,12,14,16,18,1/CRV:18.3,19.1/rA:55O1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3196.inp" -scrdir="/scratch/" chk=000081844.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000081844 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 16 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 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 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 1.0078250 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 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 (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 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 18 3 4 20 21 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 18 48 49 50 51 52 19 53 54 55 1.2299 1.5325 1.5311 1.0968 1.097 1.5311 1.0969 1.0972 1.5331 1.0969 1.097 1.5311 1.0964 1.0966 1.5311 1.0968 1.097 1.5316 1.097 1.0973 1.5324 1.0969 1.097 1.5311 1.0971 1.0973 1.5308 1.0972 1.0972 1.5311 1.0965 1.0964 1.5329 1.0965 1.0965 1.5303 1.097 1.0972 1.528 1.0973 1.0973 1.5209 1.0964 1.0966 1.5197 1.0959 1.0959 1.0945 1.0945 1.0944 1.5068 1.0927 1.0928 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 11 15 15 42 12 12 12 16 16 44 13 13 13 17 17 46 14 14 14 18 18 48 15 15 15 50 50 51 1 1 16 18 18 18 53 53 54 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 18 48 49 48 49 49 50 51 52 51 52 52 16 19 19 53 54 55 54 55 55 113.2803 109.2451 109.0139 109.3458 108.9621 106.7874 113.3888 109.1498 108.8228 109.4022 109.0905 106.7729 113.3836 109.2 109.0844 108.9631 109.2191 106.7792 111.1311 109.6657 109.541 109.752 109.4485 107.2185 113.3066 109.2573 108.9624 109.1136 109.2001 106.7946 113.441 109.3889 109.0927 109.0529 108.8929 106.7551 113.3635 109.2121 109.0924 109.267 108.9171 106.7777 113.4833 109.1143 108.8025 109.403 109.0763 106.7401 113.5294 109.1357 108.7731 109.137 109.3057 106.737 111.0935 109.6797 109.5254 109.4311 109.8029 107.2264 111.1108 109.6244 109.5276 109.4643 109.7846 107.2472 113.335 109.44 109.0897 109.0513 108.9613 106.7519 112.4236 109.5646 109.4745 109.3866 109.309 106.5067 113.537 109.3106 109.3197 108.9743 108.6496 106.8311 113.8254 109.6949 109.4746 107.6265 107.7124 108.3503 110.8917 110.8539 110.3532 108.2963 108.1661 108.1826 122.9208 120.9579 116.0974 109.5793 109.5872 109.7264 110.2226 109.0069 108.701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 47 14 14 48 48 49 49 1 1 1 16 16 16 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 17 46 47 17 46 47 17 46 47 18 48 49 18 48 49 18 48 49 50 51 52 50 51 52 50 51 52 1 19 1 19 1 19 53 54 55 53 54 55 176.9214 -60.8479 55.327 -60.9251 61.3056 177.4805 55.4265 177.6571 -66.168 -177.5859 -55.8863 60.4698 60.3167 -177.9836 -61.6276 -56.0619 65.6378 -178.0061 -177.0956 61.379 -56.0343 60.8141 -60.7113 -178.1246 -55.6511 -177.1765 65.4102 -179.0095 -57.1274 59.2106 59.1585 -178.9595 -62.6214 -57.1404 64.7417 -178.9203 178.9081 -59.1005 57.3371 -59.6169 62.3745 178.8122 57.7925 179.7839 -63.7784 -177.0791 60.8359 -55.5295 60.9586 -61.1264 -177.4918 -55.4323 -177.5173 66.1173 -176.998 60.7318 -55.3732 60.8237 -61.4465 -177.5515 -55.3154 -177.5856 66.3094 178.8264 56.8512 -59.2456 -59.1192 178.9056 62.8088 57.1787 -64.7965 179.1067 177.1104 56.0031 -61.4189 -60.7796 178.113 60.6911 55.6387 -65.4687 177.1094 176.9519 55.8285 -61.5876 -61.0736 177.803 60.3869 55.3206 -65.8028 176.7811 179.0422 -59.0037 57.4571 -59.7045 62.2496 178.7105 57.7341 179.6882 -63.851 178.9013 -59.2454 57.2104 -59.8813 61.972 178.4278 57.5913 179.4446 -64.0996 -177.054 61.0472 -55.5661 60.7753 -61.1235 -177.7368 -55.397 -177.2959 66.0909 -179.7074 -59.0666 59.701 58.3383 178.979 -62.2534 -57.9222 62.7185 -178.5139 60.2556 -60.0745 -179.9075 -177.6586 62.0113 -57.8218 -61.6059 178.064 58.2309 1.2221 -177.0133 -120.5713 61.1932 122.7972 -55.4382 -115.0794 123.8577 4.5742 63.1934 -57.8695 -177.153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 330 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 55 55 55 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= 17391 NPrTT= 84762 LenC2= 11145 LenP2D= 34057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.02D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00075 0.00129 0.00230 0.00302 0.00336 0.00338 0.00345 0.00347 0.00351 0.00355 0.00356 0.00357 0.00411 0.00420 0.00450 0.00489 0.02697 0.03431 0.03435 0.03437 0.03440 0.03442 0.03443 0.03446 0.03446 0.03447 0.03460 0.03486 0.03533 0.03608 0.03642 0.03871 0.04569 0.04652 0.04782 0.04794 0.04796 0.04797 0.04799 0.04800 0.04803 0.04803 0.04805 0.04806 0.04826 0.04884 0.05099 0.05533 0.05610 0.06330 0.07185 0.08313 0.08373 0.08421 0.08435 0.08444 0.08451 0.08451 0.08458 0.08463 0.08464 0.08466 0.08467 0.08469 0.08475 0.09356 0.11640 0.12179 0.12225 0.12272 0.12283 0.12290 0.12293 0.12297 0.12298 0.12304 0.12305 0.12307 0.12320 0.12335 0.12976 0.14952 0.15298 0.15936 0.16008 0.16065 0.16201 0.16318 0.20959 0.21512 0.21811 0.21878 0.21897 0.21906 0.21909 0.21913 0.21914 0.21926 0.21933 0.21991 0.22027 0.24012 0.24515 0.25602 0.28872 0.28979 0.29172 0.29202 0.29206 0.29234 0.29284 0.29313 0.29325 0.29326 0.29333 0.29350 0.29359 0.29950 0.30262 0.30704 0.31855 0.33597 0.33726 0.33861 0.33968 0.33982 0.33989 0.33991 0.33996 0.34000 0.34002 0.34005 0.34012 0.34013 0.34015 0.34017 0.34019 0.34025 0.34029 0.34032 0.34036 0.34052 0.34060 0.34071 0.34073 0.34073 0.34080 0.34082 0.34094 0.34159 0.34283 0.34297 0.34338 0.34507 0.34613 0.35351 0.37350 0.69540 RFO step: Lambda=-1.19478419D-08. 1 2 3 0.00412299 0.00001532 0.00000000 0.00001380 0.00000005 0.00000005 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 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 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 2.38088 2.92040 2.92041 2.09820 2.09808 2.92042 2.09815 2.09825 2.92038 2.09826 2.09817 2.92042 2.09823 2.09813 2.92040 2.09811 2.09797 2.92045 2.09815 2.09825 2.92007 2.09827 2.09833 2.92063 2.09823 2.09814 2.92045 2.09751 2.09773 2.92056 2.09834 2.09822 2.91876 2.09876 2.09895 2.92145 2.09823 2.09830 2.90973 2.09300 2.09095 2.91812 2.09638 2.09624 2.89421 2.10214 2.09863 2.09109 2.09102 2.08950 2.88554 2.09386 2.08827 2.08130 1.97971 1.90666 1.90651 1.90681 1.90633 1.85358 1.97801 1.90697 1.90709 1.90694 1.90694 1.85378 1.97788 1.90682 1.90688 1.90724 1.90704 1.85388 1.97977 1.90673 1.90636 1.90669 1.90645 1.85360 1.97954 1.90673 1.90661 1.90693 1.90623 1.85357 1.97806 1.90702 1.90700 1.90693 1.90700 1.85372 1.97715 1.90669 1.90650 1.90758 1.90777 1.85410 1.97955 1.90682 1.90650 1.90683 1.90639 1.85352 1.97930 1.90736 1.90726 1.90550 1.90680 1.85341 1.97850 1.90681 1.90703 1.90686 1.90675 1.85374 1.97076 1.90520 1.90479 1.91363 1.91151 1.85429 1.97895 1.90775 1.90811 1.90530 1.90599 1.85355 1.96689 1.91709 1.92124 1.90622 1.90282 1.84557 1.97202 1.90439 1.90515 1.91238 1.91196 1.85420 1.99774 1.92323 1.93994 1.87094 1.89213 1.83119 1.93647 1.93639 1.94765 1.87758 1.88145 1.88152 2.13155 2.11873 2.03286 1.90630 1.94823 1.92589 1.86904 1.89018 1.92239 3.13940 -1.01292 1.00845 -1.01215 1.11871 3.14008 1.00849 3.13935 -1.12246 3.13887 -1.01326 1.00804 1.00732 3.13838 -1.12351 -1.01330 1.11775 3.13904 -3.14104 1.01058 -1.01004 1.01127 -1.12030 -3.14092 -1.01001 -3.14158 1.12099 3.13575 -1.01571 1.00501 1.00494 3.13666 -1.12580 -1.01668 1.11504 3.13577 -3.14129 -1.01037 1.01090 -1.00970 1.12122 -3.14069 1.01095 -3.14132 -1.12004 3.13513 1.00423 -1.01704 1.00352 -1.12738 3.13454 -1.01710 3.13519 1.11391 -3.13831 1.01321 -1.00744 1.01391 -1.11776 -3.13841 -1.00732 -3.13898 1.12355 3.13186 1.00169 -1.01955 -1.02093 3.13208 1.11085 1.00155 -1.12862 3.13333 -3.13938 1.01283 -1.00838 -1.00771 -3.13869 1.12328 1.01288 -1.11810 -3.13931 3.13480 1.00156 -1.01815 -1.01717 3.13277 1.11305 1.00277 -1.13047 3.13300 -3.13550 -1.00554 1.01657 -1.00454 1.12542 -3.13566 1.01653 -3.13669 -1.11458 3.13676 -1.01679 1.00850 -1.01792 1.11172 3.13700 1.01032 3.13995 -1.11794 -3.13841 1.01287 -1.00650 1.01345 -1.11846 -3.13783 -1.00611 -3.13802 1.12580 -3.10336 -0.99342 1.02900 1.04406 -3.12918 -1.10676 -0.96473 1.14521 -3.11556 1.04755 -1.03858 -3.13712 -3.10821 1.08885 -1.00970 -1.08054 3.11652 1.01797 0.16334 -2.96919 -1.97525 1.17541 2.33969 -0.79284 -1.75738 2.46233 0.31857 1.37522 -0.68825 -2.83202 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00004 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 -0.00005 0.00002 0.00003 0.00004 -0.00001 -0.00002 0.00010 -0.00002 -0.00004 -0.00001 -0.00006 0.00002 0.00013 -0.00005 -0.00003 -0.00004 -0.00004 0.00002 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00004 -0.00007 0.00002 0.00004 0.00002 0.00002 -0.00001 0.00007 0.00000 -0.00005 0.00000 -0.00004 0.00002 0.00014 -0.00004 -0.00004 -0.00003 -0.00004 0.00000 -0.00001 0.00004 -0.00002 0.00004 -0.00003 -0.00002 -0.00010 0.00005 0.00004 0.00004 -0.00001 -0.00001 0.00006 -0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00012 -0.00004 0.00000 0.00000 -0.00006 -0.00002 -0.00001 -0.00004 0.00003 -0.00001 0.00003 0.00000 -0.00010 -0.00001 0.00011 -0.00003 0.00001 0.00003 0.00006 -0.00003 0.00002 -0.00003 -0.00004 0.00001 0.00007 0.00001 0.00008 -0.00024 0.00008 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00007 -0.00009 -0.00019 0.00005 0.00007 0.00004 -0.00010 0.00012 0.00039 0.00043 0.00042 0.00042 0.00045 0.00045 0.00042 0.00046 0.00045 0.00067 0.00067 0.00065 0.00065 0.00065 0.00063 0.00066 0.00066 0.00064 0.00015 0.00010 0.00013 0.00011 0.00007 0.00009 0.00012 0.00008 0.00011 0.00092 0.00091 0.00092 0.00093 0.00091 0.00093 0.00095 0.00093 0.00095 -0.00002 0.00003 0.00002 0.00003 0.00008 0.00007 0.00000 0.00005 0.00004 0.00137 0.00134 0.00138 0.00139 0.00136 0.00140 0.00139 0.00135 0.00139 0.00016 0.00009 0.00010 0.00011 0.00004 0.00005 0.00011 0.00004 0.00005 0.00139 0.00137 0.00134 0.00142 0.00140 0.00136 0.00138 0.00136 0.00133 0.00009 0.00011 0.00013 0.00016 0.00018 0.00020 0.00014 0.00017 0.00019 0.00173 0.00169 0.00174 0.00176 0.00172 0.00177 0.00176 0.00172 0.00177 0.00087 0.00082 0.00081 0.00085 0.00080 0.00079 0.00081 0.00077 0.00076 0.00110 0.00099 0.00109 0.00112 0.00101 0.00111 0.00106 0.00095 0.00105 0.00055 0.00056 0.00055 0.00061 0.00062 0.00061 0.00060 0.00061 0.00060 0.00121 0.00095 0.00099 0.00131 0.00105 0.00109 0.00128 0.00102 0.00106 0.00055 0.00054 0.00056 0.00054 0.00053 0.00055 0.00051 0.00050 0.00052 0.00149 0.00154 0.00161 0.00166 0.00170 0.00175 0.00283 0.00287 0.00263 0.00278 0.00282 0.00258 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00006 0.00002 0.00001 -0.00002 0.00005 0.00002 -0.00003 -0.00001 0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00001 0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00008 -0.00006 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00007 -0.00003 0.00000 0.00010 -0.00005 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00003 0.00018 -0.00010 0.00007 -0.00012 -0.00007 -0.00032 -0.00033 -0.00030 -0.00030 -0.00031 -0.00028 -0.00032 -0.00033 -0.00030 0.00020 0.00014 0.00017 0.00016 0.00010 0.00013 0.00017 0.00011 0.00014 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00006 -0.00005 -0.00019 -0.00016 -0.00019 -0.00015 -0.00013 -0.00015 -0.00018 -0.00016 -0.00019 -0.00018 -0.00022 -0.00018 -0.00018 -0.00021 -0.00018 -0.00018 -0.00021 -0.00018 0.00048 0.00049 0.00044 0.00044 0.00045 0.00040 0.00046 0.00046 0.00042 -0.00006 -0.00006 -0.00004 -0.00004 -0.00003 -0.00002 -0.00005 -0.00005 -0.00003 0.00038 0.00036 0.00039 0.00037 0.00035 0.00038 0.00039 0.00037 0.00040 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00059 0.00063 0.00060 0.00059 0.00063 0.00060 0.00058 0.00063 0.00059 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 0.00031 0.00030 0.00021 0.00028 0.00027 0.00018 0.00029 0.00028 0.00019 -0.00016 -0.00019 -0.00019 -0.00018 -0.00021 -0.00021 -0.00017 -0.00020 -0.00020 0.00011 0.00008 -0.00003 0.00014 0.00011 0.00000 0.00016 0.00013 0.00002 0.00015 0.00013 0.00013 0.00017 0.00015 0.00016 0.00016 0.00014 0.00015 0.00015 -0.00003 0.00022 0.00004 0.00022 0.00004 0.00157 0.00135 0.00138 0.00175 0.00153 0.00156 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00007 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00000 -0.00004 0.00005 -0.00001 0.00003 0.00001 -0.00003 0.00007 0.00000 -0.00006 -0.00002 -0.00004 0.00005 0.00007 -0.00004 -0.00002 -0.00006 0.00001 0.00004 -0.00005 0.00003 0.00001 0.00007 -0.00001 -0.00005 -0.00006 0.00004 0.00000 0.00001 0.00003 -0.00003 0.00006 0.00000 -0.00004 -0.00002 -0.00004 0.00004 0.00009 -0.00003 -0.00001 -0.00001 -0.00007 0.00002 -0.00001 0.00001 -0.00001 0.00005 -0.00002 -0.00002 -0.00009 0.00003 0.00003 0.00006 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00008 -0.00004 0.00003 -0.00003 -0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00011 -0.00003 0.00010 -0.00002 0.00009 -0.00002 0.00007 -0.00003 0.00002 -0.00001 -0.00007 0.00001 0.00011 -0.00006 0.00005 -0.00025 0.00018 -0.00005 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00005 -0.00016 0.00023 -0.00003 0.00011 -0.00022 0.00006 0.00007 0.00010 0.00012 0.00012 0.00015 0.00017 0.00010 0.00013 0.00015 0.00087 0.00081 0.00082 0.00081 0.00075 0.00076 0.00083 0.00077 0.00078 0.00016 0.00008 0.00012 0.00012 0.00005 0.00008 0.00010 0.00002 0.00006 0.00074 0.00074 0.00073 0.00078 0.00079 0.00078 0.00077 0.00077 0.00076 -0.00020 -0.00019 -0.00016 -0.00015 -0.00013 -0.00010 -0.00018 -0.00016 -0.00013 0.00185 0.00183 0.00182 0.00183 0.00180 0.00180 0.00184 0.00182 0.00181 0.00010 0.00003 0.00006 0.00008 0.00000 0.00003 0.00006 -0.00001 0.00002 0.00177 0.00173 0.00173 0.00179 0.00174 0.00174 0.00177 0.00173 0.00173 0.00011 0.00013 0.00013 0.00016 0.00017 0.00017 0.00015 0.00016 0.00016 0.00232 0.00232 0.00234 0.00235 0.00235 0.00237 0.00235 0.00235 0.00236 0.00088 0.00084 0.00082 0.00087 0.00083 0.00082 0.00086 0.00082 0.00080 0.00141 0.00129 0.00130 0.00140 0.00127 0.00129 0.00135 0.00123 0.00124 0.00039 0.00037 0.00036 0.00043 0.00041 0.00040 0.00043 0.00041 0.00040 0.00132 0.00103 0.00096 0.00145 0.00116 0.00109 0.00144 0.00115 0.00108 0.00070 0.00067 0.00070 0.00071 0.00068 0.00070 0.00068 0.00065 0.00067 0.00164 0.00151 0.00182 0.00169 0.00192 0.00179 0.00440 0.00422 0.00402 0.00453 0.00435 0.00414 2.38084 2.92040 2.92040 2.09818 2.09807 2.92040 2.09813 2.09824 2.92036 2.09825 2.09816 2.92041 2.09821 2.09812 2.92039 2.09809 2.09796 2.92045 2.09813 2.09825 2.92007 2.09827 2.09832 2.92062 2.09821 2.09813 2.92045 2.09749 2.09771 2.92056 2.09833 2.09820 2.91876 2.09873 2.09895 2.92144 2.09822 2.09828 2.90972 2.09302 2.09090 2.91811 2.09636 2.09623 2.89414 2.10218 2.09858 2.09107 2.09101 2.08949 2.88556 2.09385 2.08822 2.08130 1.97966 1.90671 1.90650 1.90684 1.90634 1.85355 1.97807 1.90697 1.90703 1.90692 1.90690 1.85383 1.97795 1.90678 1.90687 1.90718 1.90704 1.85392 1.97972 1.90676 1.90638 1.90676 1.90644 1.85355 1.97948 1.90677 1.90662 1.90694 1.90627 1.85354 1.97812 1.90701 1.90696 1.90691 1.90695 1.85376 1.97725 1.90665 1.90649 1.90757 1.90771 1.85413 1.97954 1.90684 1.90649 1.90688 1.90637 1.85350 1.97921 1.90739 1.90729 1.90556 1.90680 1.85338 1.97853 1.90680 1.90704 1.90684 1.90674 1.85374 1.97084 1.90516 1.90481 1.91361 1.91147 1.85428 1.97895 1.90773 1.90812 1.90528 1.90602 1.85355 1.96678 1.91705 1.92134 1.90620 1.90291 1.84554 1.97209 1.90437 1.90517 1.91237 1.91188 1.85421 1.99784 1.92318 1.93999 1.87069 1.89232 1.83113 1.93650 1.93641 1.94763 1.87757 1.88144 1.88149 2.13157 2.11878 2.03281 1.90614 1.94846 1.92586 1.86915 1.88996 1.92245 3.13947 -1.01282 1.00857 -1.01203 1.11885 3.14025 1.00859 3.13948 -1.12231 3.13974 -1.01245 1.00886 1.00813 3.13912 -1.12275 -1.01248 1.11852 3.13983 -3.14088 1.01066 -1.00992 1.01139 -1.12025 -3.14084 -1.00991 -3.14155 1.12105 3.13649 -1.01497 1.00574 1.00572 3.13745 -1.12503 -1.01591 1.11581 3.13653 -3.14149 -1.01056 1.01074 -1.00984 1.12109 -3.14079 1.01077 -3.14148 -1.12018 3.13699 1.00606 -1.01522 1.00535 -1.12557 3.13634 -1.01526 3.13700 1.11572 -3.13821 1.01324 -1.00738 1.01398 -1.11775 -3.13838 -1.00726 -3.13899 1.12357 3.13363 1.00341 -1.01782 -1.01914 3.13383 1.11259 1.00333 -1.12689 3.13506 -3.13926 1.01295 -1.00825 -1.00755 -3.13852 1.12346 1.01303 -1.11794 -3.13914 3.13712 1.00388 -1.01582 -1.01483 3.13512 1.11542 1.00511 -1.12812 3.13536 -3.13462 -1.00470 1.01739 -1.00367 1.12625 -3.13484 1.01739 -3.13587 -1.11378 3.13817 -1.01550 1.00980 -1.01653 1.11299 3.13829 1.01166 3.14118 -1.11670 -3.13802 1.01324 -1.00614 1.01388 -1.11805 -3.13743 -1.00568 -3.13761 1.12620 -3.10204 -0.99239 1.02996 1.04551 -3.12802 -1.10567 -0.96329 1.14636 -3.11448 1.04825 -1.03791 -3.13643 -3.10750 1.08953 -1.00899 -1.07986 3.11716 1.01865 0.16497 -2.96768 -1.97343 1.17710 2.34161 -0.79105 -1.75298 2.46656 0.32259 1.37975 -0.68390 -2.82787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.028402 0.004123 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.999758e-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 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 18 3 4 20 21 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 18 48 49 50 51 52 19 53 54 55 1.2599 1.5454 1.5454 1.1103 1.1103 1.5454 1.1103 1.1103 1.5454 1.1104 1.1103 1.5454 1.1103 1.1103 1.5454 1.1103 1.1102 1.5454 1.1103 1.1103 1.5452 1.1104 1.1104 1.5455 1.1103 1.1103 1.5454 1.11 1.1101 1.5455 1.1104 1.1103 1.5445 1.1106 1.1107 1.546 1.1103 1.1104 1.5398 1.1076 1.1065 1.5442 1.1094 1.1093 1.5316 1.1124 1.1105 1.1066 1.1065 1.1057 1.527 1.108 1.1051 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 11 15 15 42 12 12 12 16 16 44 13 13 13 17 17 46 14 14 14 18 18 48 15 15 15 50 50 51 1 1 16 18 18 18 53 53 54 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 18 48 49 48 49 49 50 51 52 51 52 52 16 19 19 53 54 55 54 55 55 113.4289 109.2437 109.2351 109.2521 109.2249 106.2026 113.3314 109.2614 109.268 109.2595 109.2598 106.2139 113.3241 109.2525 109.2564 109.2769 109.2652 106.2197 113.4324 109.2476 109.2266 109.2452 109.2316 106.2036 113.4192 109.2475 109.2409 109.2591 109.2191 106.2019 113.3343 109.2639 109.2632 109.2592 109.2629 106.2102 113.2826 109.245 109.2346 109.2964 109.3074 106.2323 113.4199 109.2529 109.2343 109.2532 109.2283 106.1988 113.4054 109.2836 109.2779 109.1769 109.2517 106.1923 113.3598 109.2522 109.2648 109.2551 109.2485 106.2116 112.9162 109.1599 109.1362 109.6432 109.5216 106.2428 113.3853 109.3062 109.3268 109.1654 109.2051 106.2008 112.6942 109.841 110.0787 109.2183 109.0236 105.7431 112.9881 109.1138 109.1571 109.5716 109.5471 106.2377 114.4619 110.1932 111.1505 107.197 108.4113 104.9193 110.9514 110.947 111.5923 107.5772 107.7989 107.8029 122.129 121.3945 116.4744 109.2229 111.6255 110.3452 107.0882 108.2993 110.1449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 47 14 14 48 48 49 49 1 1 1 16 16 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 17 46 47 17 46 47 17 46 47 18 48 49 18 48 49 18 48 49 50 51 52 50 51 52 50 51 52 1 19 1 19 1 19 53 54 55 53 54 179.8744 -58.0362 57.7799 -57.9921 64.0972 179.9134 57.7823 179.8716 -64.3122 179.8442 -58.0555 57.7562 57.7154 179.8157 -64.3726 -58.058 64.0423 179.854 -179.9682 57.9019 -57.8712 57.9414 -64.1885 -179.9616 -57.8691 -179.999 64.2279 179.6654 -58.196 57.583 57.5787 179.7173 -64.5037 -58.2514 63.8872 179.6661 -179.9827 -57.89 57.9204 -57.8514 64.2413 -179.9484 57.9231 -179.9842 -64.1738 179.6299 57.5384 -58.272 57.4977 -64.5938 179.5958 -58.2756 179.6329 63.8225 -179.812 58.0525 -57.7221 58.0926 -64.0429 -179.8175 -57.7149 -179.8505 64.3749 179.4422 57.3924 -58.4159 -58.4949 179.4552 63.647 57.3848 -64.6651 179.5267 -179.873 58.0306 -57.7759 -57.7376 -179.834 64.3595 58.0339 -64.0625 -179.8691 179.6109 57.3854 -58.3359 -58.2798 179.4946 63.7733 57.4544 -64.7711 179.5076 -179.6509 -57.6131 58.2452 -57.5561 64.4817 -179.66 58.243 -179.7193 -63.861 179.7232 -58.2576 57.7829 -58.3227 63.6966 179.7371 57.8868 179.9061 -64.0534 -179.8176 58.033 -57.6682 58.0663 -64.0832 -179.7844 -57.6459 -179.7954 64.5034 -177.8096 -56.9186 58.9574 59.8204 -179.2887 -63.4127 -55.2751 65.6158 -178.5082 60.0204 -59.5061 -179.7439 -178.0872 62.3864 -57.8514 -61.9101 178.5634 58.3256 9.3585 -170.1221 -113.1736 67.3459 134.0542 -45.4264 -100.6902 141.0812 18.2528 78.7945 -39.4341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1919999999999 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0.09287 -0.17734 -0.15214 -0.31455 0.81000 0.25949 0.07156 0.20222 0.27848 0.11317 -0.03296 0.62774 0.01248 0.62040 0.22009 0.12483 -0.12196 -0.04168 -0.28053 0.29709 0.25586 0.09241 0.34402 -0.44882 0.23819 -0.05512 -0.13934 0.00604 -0.53844 0.10108 0.08869 -0.10458 -0.53783 -0.12084 0.13227 0.43147 0.51221 0.07205 0.34799 0.27697 -0.18013 -0.42810 -0.03353 -0.04078 -0.00433 0.02663 -0.00590 -0.41846 0.14717 -0.56755 0.08477 0.30392 -0.20931 0.00050 0.28805 -0.64492 -0.43462 -0.13432 0.04946 -0.09047 0.01524 0.05096 0.00279 -0.14426 0.17010 0.07876 0.00066 -0.28800 -0.35600 0.82328 -0.48155 0.51689 0.27326 0.06816 0.22216 -0.12335 0.02968 -0.52897 0.26744 -0.10501 -0.01444 -0.00750 -0.03856 0.31912 0.29330 0.08888 -0.13183 -0.18976 0.28497 -0.02394 0.06020 0.01937 -0.75542 0.64442 -0.45349 -0.43710 -0.45303 -0.61610 -0.64214 -0.01801 -0.33271 0.08642 -0.26387 0.06329 -0.05841 0.16947 -0.09907 0.11017 -0.03148 -0.12305 -0.15702 -0.03809 -0.00862 0.05122 -0.10859 0.19305 0.19178 1.05671 1.59936 -0.09694 1.49586 0.04716 -0.01409 -0.01937 0.00652 0.02196 -0.01488 0.00910 -0.00681 0.03300 -0.01107 -0.04087 -0.05890 -0.01968 -0.07210 0.13467 0.44272 0.81603 -0.35971 -0.05658 -0.12448 -0.03396 -0.02092 0.00846 -0.00795 -0.00969 -0.01004 -0.21587 -0.03222 -0.01388 -0.02412 0.01656 -0.00993 0.00619 0.00272 -0.13660 -0.01702 0.00411 0.00163 0.00207 -0.00774 0.00763 0.00050 0.00090 0.00421 -0.00202 -0.02411 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 0.2330 2.9656 0.1198 2.9771 -128.5625 -128.8921 -118.9307 -26.3315 -1.3388 -0.0444 -3.1007 -3.4303 6.5310 -26.3315 -1.3388 -0.0444 -117.5418 -0.7914 -0.4016 12.0278 253.6791 7.9759 -32.9023 -1.6198 -0.3629 -2.2636 -34780.8959 -514.7441 -260.8245 -1963.7483 -146.6912 33.8593 -5.2157 -20.1732 0.3719 -6229.2615 -5575.3260 -112.2111 9.3600 0.3318 16.6182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:17,19,15,13,11,9,7,5,3,2,4,6,8,10,12,14,16,18,1/CRV:18.3,19.1/rA:55O1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.4339111 0.0392547 0.0389774 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= 224 225 228 228 228 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 17391 NPrTT= 84762 LenC2= 11048 LenP2D= 33714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.05D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 217 217 220 220 220 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -781.027191611758 -781.255108516058 -0.227916904300 -781.536331291057 -0.281222775000 -780.679441075740 0.856890215317 -781.549184466658 -0.869743390918 -781.643089851045 -0.093905384387 -781.643864371700 -0.000774520655 -781.643982451687 -0.000118079988 -781.644200027525 -0.000217575837 -781.644199848211 0.000000179314 -781.644200185046 -0.000000336835 -781.644200228969 -0.000000043922 -781.644200237613 -0.000000008645 -781.644200237767 -0.000000000154 -781.644200237784 -0.000000000017 -781.644200238 15 7.783267025987e+02 -4.337659526641e+03 1.516253882682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845159. IVT= 227736 IEndB= 227736 NGot= 939524096 MDV= 345774530 LenX= 345774530 LenY= 345705445 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.16640725e-02 1.16674644e+00 4.71406988e-02 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 8 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 1 0.003216584 -0.044126356 -0.001460702 0.000145400 0.002907807 0.000689041 -0.003694700 -0.005320801 -0.000224349 -0.001044442 -0.003008358 -0.001167769 0.000028991 0.007687807 0.000237694 0.000801839 0.003035640 -0.000095553 0.003155507 -0.004923069 -0.000581092 -0.000540348 -0.002593055 0.001187217 -0.003232064 0.004862428 0.000926375 0.003377423 0.004299835 -0.000832511 -0.000268550 -0.007822265 -0.000337795 -0.001317652 -0.007124066 -0.001115572 0.003020900 0.005174935 -0.000560271 -0.000332203 0.002702757 0.001352466 -0.002215542 0.000970073 -0.000436041 0.002909938 -0.009347308 -0.000382068 0.002873939 -0.000672333 0.000653765 -0.000295048 0.029941295 -0.001828176 -0.004620066 -0.003829305 0.002976733 -0.000388316 -0.005209654 -0.006546128 0.000060920 -0.006238086 0.005654187 0.000575808 0.005911987 -0.005671456 0.000379641 0.005150338 0.006449376 0.000513681 0.005292109 0.006558174 -0.000248889 0.006206805 -0.005724737 0.000303984 -0.005212145 -0.006485093 -0.000343425 -0.006006172 0.005551407 -0.000166364 -0.005591888 -0.006380858 -0.000069729 -0.005955110 0.005862952 -0.000244059 0.006132070 -0.005607003 -0.000804617 0.004909230 0.006430886 -0.000221462 0.005767479 -0.006076433 0.000753533 0.005879340 0.006296287 0.001090218 -0.004780478 -0.006475852 -0.000063140 -0.006209795 0.005443644 0.000108112 -0.005536056 0.005716116 -0.001189107 -0.005442969 -0.006005781 -0.000953282 0.005155681 0.006472702 0.001135439 0.006138607 -0.005472615 0.000358798 0.006346182 -0.005844456 0.000483278 0.005469086 0.006518249 -0.001177219 -0.005947489 0.005578991 0.000432535 -0.005176592 -0.006492947 -0.000481186 -0.004143416 -0.004436440 -0.000191466 -0.004945144 0.003698247 -0.001323255 0.005407756 0.006280318 -0.000754804 0.006573859 -0.005167231 -0.000280509 0.008372611 0.005166127 -0.001318922 0.009115016 -0.003526058 0.001526876 -0.004509457 -0.005923503 0.000900802 -0.005865075 0.005014378 0.007426816 0.002239396 0.000866268 -0.001801911 0.008076527 -0.004308496 -0.001564322 0.008897573 0.003937603 -0.004434363 -0.003087788 -0.000352214 0.044126356 0.005971577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.653131028023 -781.653155704275 -0.000024676252 -781.653155666119 0.000000038156 -781.653155741018 -0.000000074899 -781.653155759852 -0.000000018834 -781.653155761368 -0.000000001516 -781.653155761380 -0.000000000012 -781.653155761 7 7.772245283028e+02 -4.307264556951e+03 1.501735013655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845159. IVT= 227736 IEndB= 227736 NGot= 939524096 MDV= 345774530 LenX= 345774530 LenY= 345705445 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.752888 -9.989362 -9.905804 -9.900185 -9.888563 -9.888125 -9.884181 -9.884034 -9.883560 -9.882413 -9.882108 -9.881625 -9.881495 -9.881323 -9.881271 -9.881236 -9.881186 -9.881136 -9.876050 -0.948076 -0.732225 -0.726477 -0.717746 -0.705532 -0.691060 -0.676284 -0.659596 -0.638082 -0.612699 -0.584851 -0.556710 -0.531073 -0.514199 -0.509864 -0.508162 -0.502669 -0.501484 -0.467804 -0.431544 -0.425158 -0.417748 -0.410303 -0.407257 -0.394836 -0.387867 -0.381008 -0.376991 -0.370991 -0.366878 -0.364160 -0.355032 -0.350327 -0.347067 -0.339359 -0.332325 -0.327312 -0.323397 -0.314568 -0.308865 -0.302748 -0.296427 -0.295130 -0.294246 -0.285097 -0.284095 -0.278186 -0.276103 -0.273870 -0.271329 -0.271311 -0.268717 -0.267222 -0.266941 -0.265813 -0.243280 -0.197030 -0.060313 0.077998 0.083702 0.087936 0.088527 0.089322 0.092491 0.095973 0.107067 0.111759 0.115693 0.118363 0.127053 0.133489 0.136339 0.139868 0.145231 0.147193 0.149770 0.152799 0.153999 0.156910 0.158524 0.163469 0.164855 0.167685 0.172758 0.176900 0.178678 0.181960 0.184065 0.188595 0.193138 0.194633 0.195604 0.196382 0.199937 0.203939 0.204354 0.205258 0.207278 0.213870 0.221889 0.229850 0.231259 0.234925 0.236888 0.243043 0.244335 0.247551 0.250039 0.250256 0.260575 0.261108 0.265662 0.271164 0.282294 0.285382 0.286994 0.295239 0.298507 0.308495 0.310238 0.311612 0.312640 0.317197 0.320056 0.322440 0.327222 0.336097 0.348161 0.354357 0.360201 0.363638 0.371729 0.379292 0.384342 0.392076 0.394845 0.396076 0.406039 0.419607 0.423317 0.428603 0.443125 0.447194 0.455186 0.461454 0.470617 0.479137 0.486371 0.490741 0.503855 0.512272 0.515209 0.517683 0.518883 0.523212 0.534563 0.546817 0.551146 0.561058 0.565847 0.569933 0.598516 0.617054 0.662026 0.673573 0.746164 0.770984 0.779460 0.834722 0.842516 0.857562 0.864658 0.878676 0.894303 0.901252 0.911636 0.934331 0.948089 0.952789 0.964372 0.968414 0.970712 0.987238 0.989265 0.992466 0.998513 1.013155 1.014793 1.022374 1.031894 1.032991 1.055328 1.068411 1.080194 1.086722 1.095103 1.102235 1.107684 1.110617 1.130647 1.132977 1.156949 1.160206 1.162602 1.167655 1.177044 1.178362 1.181415 1.187948 1.188941 1.189777 1.202621 1.225567 1.248551 1.265475 1.279921 1.329081 1.368126 1.380294 1.431021 1.483830 1.538774 1.586217 1.625868 22.423847 22.490297 22.525232 22.553127 22.573436 22.591238 22.608914 22.614060 22.626741 22.643331 22.657938 22.670435 22.680684 22.688090 22.694118 22.697091 22.698561 22.698929 41.524156 29.117294 15.957649 15.955984 15.954832 15.958044 15.958021 15.958127 15.958936 15.958059 15.958219 15.958027 15.958425 15.957913 15.959063 15.958600 15.957846 15.957556 15.957511 15.957734 2.640721 1.338300 1.329058 1.347542 1.369555 1.391599 1.391234 1.385703 1.405417 1.431682 1.457045 1.474827 1.461157 1.278721 1.196469 1.173552 1.243357 1.276335 1.649328 0.840404 0.816776 0.843264 1.245135 0.874260 0.915543 1.354180 0.960767 1.045262 1.148142 0.966913 1.111596 1.278601 1.000903 1.246472 1.424528 1.046196 1.376531 1.259724 1.140100 1.238983 1.532924 1.361958 1.240483 1.316403 1.198792 1.106588 1.189584 1.074743 1.177412 1.052048 1.160927 1.021400 1.012834 1.010010 1.524720 1.591448 2.306268 2.016656 1.046915 0.989596 0.958004 0.976550 0.942938 0.963368 0.952557 1.046781 1.078959 1.167119 1.068211 1.093643 1.101779 1.127489 1.134708 1.192099 1.130108 0.874091 0.880594 1.378350 1.155941 1.022274 1.096919 1.118432 1.162176 1.300580 1.010138 1.346531 0.863065 1.162531 1.126184 1.199417 1.162780 1.187329 1.053487 1.226502 1.176177 1.104110 1.127342 1.334346 1.266249 1.226476 1.450415 1.416942 1.543954 1.548877 1.523513 1.590493 1.267504 1.593356 1.438736 1.383778 1.424653 1.337310 1.630772 1.263987 1.529443 1.437234 1.875430 1.152221 1.061150 1.053794 1.020241 1.013301 1.259489 1.399771 2.008141 1.347116 1.378471 1.978015 1.635804 1.487363 1.662082 1.749925 1.701874 1.583839 1.485968 1.581575 1.494947 2.146856 2.275467 1.861260 2.369970 1.871921 2.047597 1.810295 2.188833 2.200072 1.676937 2.243702 2.170584 2.656066 3.181273 2.712472 2.609847 1.619570 2.696402 2.331609 1.579587 1.833061 1.114607 1.059569 2.073591 1.955484 1.925713 2.215901 2.099825 2.045802 2.329731 2.378720 3.065301 3.045601 2.955831 2.377056 3.067171 2.619434 2.898948 2.881864 3.065189 3.116087 3.137302 2.366818 3.138086 3.128412 2.486782 3.029150 3.110558 3.085245 3.078596 3.095035 2.441852 3.066819 3.074443 2.521073 2.545263 2.568288 2.578794 2.617468 2.573632 2.632247 2.704629 2.554162 2.571495 2.731806 2.543444 2.542100 2.631681 2.548560 2.557859 2.571843 2.551560 2.554685 2.575110 2.591187 2.596040 2.553747 2.860513 2.665505 2.722585 2.880244 2.753594 2.772383 2.791941 2.818163 2.846619 5.101345 57.415699 57.416992 57.417249 57.417495 57.416680 57.414801 57.412047 57.385065 57.407078 57.401846 57.395015 57.387664 57.381721 57.376910 57.374196 57.368942 57.373558 57.375243 105.846575 7.772245283028D+02 PT10287.900S 2017-06-13T05:20:52.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13250 0.85919 0.97629 0.85322 1.36063 1.08440 0.94230 0.44007 0.19974 0.34430 1.17427 0.81418 0.72482 0.60403 0.86711 0.88486 0.92089 0.04919 0.14367 0.21864 1.17427 0.81419 0.72501 0.60317 0.86738 0.88396 0.92077 0.04739 0.14425 0.21336 1.17427 0.81419 0.72496 0.60340 0.86703 0.88456 0.92067 0.04852 0.14472 0.21432 1.17427 0.81419 0.72512 0.60324 0.86779 0.88456 0.92122 0.05101 0.13983 0.22285 1.17427 0.81419 0.72495 0.60392 0.86639 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0.51394 0.29283 0.51395 0.29287 0.51398 0.29287 0.51392 0.29271 0.51394 0.29269 0.51388 0.29203 0.51389 0.29173 0.51393 0.29328 0.51390 0.29341 0.51396 0.29365 0.51392 0.29353 0.51381 0.29438 0.51383 0.29444 0.51365 0.28985 0.51367 0.29078 0.51367 0.29726 0.51371 0.29699 0.51398 0.29694 0.51373 0.29858 0.51358 0.29892 0.51355 0.29887 0.51236 0.27667 0.51153 0.26572 0.51419 0.29118 0.51422 0.29112 0.50598 0.25982 0.50804 0.26414 0.51096 0.27940 0.51097 0.27941 0.51144 0.27382 0.50215 0.25868 0.50691 0.26256 0.50540 0.23926 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 O 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 H -0.212172 -0.385982 -0.386716 -0.386682 -0.385516 -0.386008 -0.385245 -0.385350 -0.381652 -0.385638 -0.373138 -0.371672 -0.353123 -0.370763 -0.356874 -0.498396 -0.696735 0.217095 -0.771171 0.193651 0.193756 0.193271 0.193230 0.193178 0.193144 0.193371 0.193379 0.194089 0.194389 0.192788 0.192692 0.192392 0.192557 0.191808 0.191734 0.196498 0.195551 0.189066 0.189294 0.189075 0.187691 0.187501 0.187583 0.210968 0.222751 0.194624 0.194654 0.234198 0.227818 0.209644 0.209620 0.214740 0.239173 0.230529 0.255334 0.00000 1.05251963e-01 1.20323423e+00 -9.47437176e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2675 3.0583 -0.2408 3.0794 -128.5800 -128.8199 -119.8673 -28.1540 2.5127 0.0439 -2.8243 -3.0642 5.8884 -28.1540 2.5127 0.0439 -111.1212 0.8256 -3.7717 12.5824 270.3310 -25.2614 -30.5644 -1.9378 -1.0802 -3.2124 -35562.6715 -522.6377 -237.3763 -2239.4106 223.9741 20.8092 -4.2649 -16.3685 -0.2049 -6394.6298 -5769.2014 -110.1639 11.9511 -6.4396 19.5938 0 -781.6531558 6.502E-9 1.358E-5 -2.0997615,-2.2781495,4.377911,-20.9318122,1.8681432,0.0326724 C01 [X(C18H36O1)] 0.105252 1.2032342 -0.0947437 @ 0.000009227 0.000021253 0.000034655 -0.000004080 0.000003616 0.000006249 0.000005055 0.000008465 -0.000008795 0.000000474 0.000005789 -0.000007499 0.000000627 0.000005110 0.000005990 -0.000000292 0.000004289 0.000007915 -0.000008306 0.000007173 -0.000008849 0.000004705 0.000005406 -0.000005379 0.000006450 -0.000000165 0.000005341 -0.000004429 -0.000001195 0.000012890 0.000001355 0.000002092 -0.000006215 0.000000951 0.000008368 -0.000009237 -0.000006617 0.000001261 0.000006026 -0.000005274 0.000001108 0.000027033 0.000004104 -0.000001473 -0.000002693 -0.000019579 -0.000014373 -0.000018555 -0.000001260 0.000002898 0.000006259 0.000003646 -0.000025591 0.000004905 0.000007896 0.000019239 -0.000020102 -0.000002693 -0.000018092 0.000024325 0.000002869 0.000012568 0.000015926 0.000002184 -0.000019912 -0.000022538 -0.000002617 0.000013641 -0.000017885 -0.000001726 0.000015177 -0.000018222 0.000001905 -0.000018623 -0.000022423 -0.000004106 -0.000021194 0.000026280 0.000003184 0.000012587 0.000014168 -0.000001393 -0.000016075 0.000023544 0.000001497 0.000011588 0.000015445 0.000002290 -0.000020474 -0.000022834 -0.000000499 0.000013849 -0.000017886 -0.000001488 -0.000018298 -0.000022714 0.000000133 0.000016630 -0.000018756 -0.000003422 -0.000018517 0.000023493 0.000001427 0.000014216 0.000017606 -0.000000690 0.000013336 0.000015417 0.000001877 -0.000015726 0.000023493 0.000000453 0.000017864 -0.000022861 0.000000313 -0.000018017 -0.000019646 -0.000003277 -0.000019608 -0.000021474 0.000002125 0.000022020 -0.000021262 0.000001304 0.000013680 0.000017935 -0.000001298 -0.000016377 0.000021705 0.000001730 -0.000019087 0.000022196 0.000001315 0.000011918 0.000013438 -0.000000258 0.000017406 -0.000022617 0.000002034 -0.000019126 -0.000024180 0.000001354 0.000024100 -0.000019278 0.000008239 -0.000011602 -0.000013780 0.000001356 -0.000017717 0.000020250 0.000000512 0.000013301 0.000017950 -0.000001563 -0.000000849 -0.000002498 -0.000005216 -0.000022825 -0.000002277 -0.000010612 0.000009598 -0.000022010 0.000008102 0.000005372 0.000012028 232.1919999999999 AuxInfo=1/0/N:17,19,15,13,11,9,7,5,3,2,4,6,8,10,12,14,16,18,1/CRV:18.3,19.1/rA:55O1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000081844 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C18H36O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:17,19,15,13,11,9,7,5,3,2,4,6,8,10,12,14,16,18,1/CRV:18.3,19.1/rA:55O1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30799.inp" -scrdir="/scratch/" chk=000081844-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 000081844 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 16 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 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 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 1.0078250 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 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 (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| 0.000037 0.000014 0.130516 0.022961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.640052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.6518576303 262 600 262 76 76 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 55 55 55 1.00e+00 60 F C18H36O 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 0 232.1919999999999 AuxInfo=1/0/N:17,19,15,13,11,9,7,5,3,2,4,6,8,10,12,14,16,18,1/CRV:18.3,19.1/rA:55O1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.4339107 0.0392547 0.0389774 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= 17391 NPrTT= 84762 LenC2= 11048 LenP2D= 33714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.05D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 216 217 220 220 220 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -781.069413452365 -781.282312452020 -0.212898999655 -781.515587941227 -0.233275489207 -780.346336512227 1.169251429000 -781.517777170860 -1.171440658633 -781.652556171729 -0.134779000869 -781.652980535182 -0.000424363453 -781.653074946411 -0.000094411229 -781.653182586837 -0.000107640425 -781.653182257163 0.000000329673 -781.653182786161 -0.000000528998 -781.653182842183 -0.000000056022 -781.653182851134 -0.000000008951 -781.653182851368 -0.000000000234 -781.653182851369 -0.000000000001 -781.653182851 15 7.772244564818e+02 -4.307264486338e+03 1.501734989375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845607. IVT= 228184 IEndB= 228184 NGot= 939524096 MDV= 345774082 LenX= 345774082 LenY= 345704997 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= 34453 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602633499. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.82D+02 4.49D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 4.76D+01 2.33D+00. 165 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.74D-02 1.80D-02. 163 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.97D-05 1.25D-03. 56 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.16D-09 3.79D-06. 3 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.26D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 717 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.260 2.423 176.177 -0.982 -0.473 156.147 296.492 -0.343 316.850 -1.335 -3.409 279.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3285.700S 2017-06-13T05:34:46.000+02:00 -18.75289 -9.98936 -9.90580 -9.90019 -9.88856 -9.88813 -9.88418 -9.88403 -9.88356 -9.88241 -9.88211 -9.88163 -9.88150 -9.88132 -9.88127 -9.88124 -9.88119 -9.88114 -9.87605 -0.94808 -0.73223 -0.72648 -0.71775 -0.70553 -0.69106 -0.67628 -0.65960 -0.63808 -0.61270 -0.58485 -0.55671 -0.53107 -0.51420 -0.50986 -0.50816 -0.50267 -0.50148 -0.46780 -0.43154 -0.42516 -0.41775 -0.41030 -0.40726 -0.39484 -0.38787 -0.38101 -0.37699 -0.37099 -0.36688 -0.36416 -0.35503 -0.35033 -0.34707 -0.33936 -0.33233 -0.32731 -0.32340 -0.31457 -0.30887 -0.30275 -0.29643 -0.29513 -0.29425 -0.28510 -0.28410 -0.27819 -0.27610 -0.27387 -0.27133 -0.27131 -0.26872 -0.26722 -0.26694 -0.26581 -0.24328 -0.19703 -0.06031 0.07800 0.08370 0.08794 0.08853 0.08932 0.09249 0.09597 0.10707 0.11176 0.11569 0.11836 0.12705 0.13349 0.13634 0.13987 0.14523 0.14719 0.14977 0.15280 0.15400 0.15691 0.15852 0.16347 0.16485 0.16768 0.17276 0.17690 0.17868 0.18196 0.18406 0.18859 0.19314 0.19463 0.19560 0.19638 0.19994 0.20394 0.20435 0.20526 0.20728 0.21387 0.22189 0.22985 0.23126 0.23493 0.23689 0.24304 0.24434 0.24755 0.25004 0.25026 0.26057 0.26111 0.26566 0.27116 0.28229 0.28538 0.28699 0.29524 0.29850 0.30849 0.31024 0.31161 0.31264 0.31720 0.32006 0.32244 0.32722 0.33610 0.34816 0.35436 0.36020 0.36364 0.37173 0.37929 0.38434 0.39207 0.39485 0.39608 0.40604 0.41961 0.42332 0.42860 0.44312 0.44719 0.45519 0.46145 0.47062 0.47914 0.48637 0.49074 0.50386 0.51227 0.51521 0.51768 0.51888 0.52321 0.53456 0.54682 0.55115 0.56106 0.56584 0.56993 0.59852 0.61705 0.66203 0.67357 0.74616 0.77098 0.77946 0.83472 0.84252 0.85756 0.86466 0.87868 0.89430 0.90125 0.91163 0.93433 0.94809 0.95279 0.96437 0.96841 0.97071 0.98724 0.98926 0.99246 0.99851 1.01315 1.01479 1.02237 1.03189 1.03299 1.05533 1.06841 1.08019 1.08672 1.09510 1.10224 1.10768 1.11062 1.13065 1.13298 1.15695 1.16021 1.16260 1.16766 1.17704 1.17836 1.18141 1.18795 1.18894 1.18978 1.20262 1.22557 1.24855 1.26548 1.27992 1.32908 1.36813 1.38029 1.43102 1.48383 1.53877 1.58622 1.62587 22.42385 22.49030 22.52523 22.55313 22.57343 22.59124 22.60891 22.61406 22.62674 22.64333 22.65794 22.67043 22.68068 22.68809 22.69412 22.69709 22.69856 22.69893 41.52416 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 O 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 H -0.212168 -0.385992 -0.386725 -0.386692 -0.385525 -0.386017 -0.385254 -0.385360 -0.381661 -0.385646 -0.373146 -0.371681 -0.353133 -0.370773 -0.356886 -0.498391 -0.696730 0.217083 -0.771172 0.193656 0.193760 0.193275 0.193235 0.193183 0.193148 0.193376 0.193383 0.194094 0.194393 0.192792 0.192697 0.192396 0.192561 0.191813 0.191738 0.196502 0.195555 0.189070 0.189299 0.189079 0.187696 0.187505 0.187589 0.210972 0.222754 0.194628 0.194658 0.234199 0.227819 0.209643 0.209619 0.214739 0.239174 0.230531 0.255335 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 O C C C C C C C C C C C C C C C C C C -0.212168 0.001425 -0.000215 -0.000360 0.001234 0.002470 0.000235 -0.000402 0.001890 0.006411 0.005223 0.005094 0.021961 0.062953 0.032400 -0.036373 -0.062728 0.217083 -0.046131 0.00000 1.00964526e-01 -1.20245437e+00 1.08352827e-01 2.71259920e+02 2.42341372e+00 1.76177159e+02 -9.81976904e-01 -4.73206196e-01 1.56146711e+02 -4.5438 -0.0024 0.0008 0.0019 4.7000 9.7636 14.2186 16.8305 26.9985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7016 15.0956 26.9843 32.2848 40.7798 48.2535 49.2211 69.2456 73.7208 78.4365 88.2989 94.0154 102.1791 117.2589 118.1062 126.3678 128.5520 140.2265 146.3013 157.0789 159.6982 183.6027 227.2422 229.4413 250.0249 306.8201 335.1912 374.5058 410.7411 440.1048 459.0106 468.9742 496.8282 505.8737 582.2583 712.9979 720.8502 721.1165 722.7786 727.6762 738.1717 755.7899 780.6649 810.3109 820.9367 848.6835 886.7387 887.0614 923.7699 938.6677 957.7008 973.9386 979.9969 986.0139 998.9861 1013.0608 1014.4455 1028.1025 1037.6141 1046.8727 1055.9556 1069.9590 1075.6348 1079.5248 1081.7416 1082.8227 1083.3653 1097.7102 1123.5234 1123.9427 1165.3276 1179.9230 1191.6733 1196.2636 1208.9273 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