Gaussian 09 GINC-KIMIK2120 CBGUSER 000107052 EM64L-G09RevD.01 3-Aug-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 220.1812999999999 0 1 AuxInfo=1/0/N:12,10,11,16,18,14,17,8,6,7,9,5,13,4,15,3,2,1/E:(2,3)/CRV:15.3,18.1/rA:46O1CCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s5;s4s6;s2;s3;s3;s5;s9;s13;s1s13;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15832.inp" -scrdir="/scratch/" chk=000107052.chk nprocshared=8 mem=21GB #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 000107052 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 16 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 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 15 3 5 6 9 4 10 11 7 8 19 7 12 20 8 21 22 23 24 25 26 13 27 28 29 30 31 32 33 34 35 36 37 14 15 38 16 39 40 17 18 41 42 18 43 44 45 46 1.2312 1.5647 1.5679 1.561 1.5175 1.5485 1.5395 1.5457 1.5488 1.5454 1.0925 1.546 1.5247 1.0986 1.5394 1.0917 1.0778 1.0958 1.0945 1.0963 1.0956 1.5253 1.0964 1.0962 1.0969 1.0954 1.0894 1.0961 1.0963 1.0917 1.0959 1.0912 1.0917 1.5315 1.5209 1.092 1.5278 1.0964 1.0982 1.5138 1.5256 1.0959 1.0961 1.5212 1.0942 1.0952 1.0958 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 4 4 10 3 3 3 7 7 8 2 2 2 7 7 12 2 2 2 8 8 21 4 4 4 5 5 23 4 4 4 6 6 25 2 2 2 13 13 27 3 3 3 29 29 30 3 3 3 32 32 33 5 5 5 35 35 36 9 9 9 14 14 15 13 13 13 16 16 39 1 1 13 14 14 14 18 18 41 15 15 15 18 18 43 16 16 16 17 17 45 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 9 6 9 9 4 10 11 10 11 11 7 8 19 8 19 19 7 12 20 12 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 15 38 15 38 38 16 39 40 39 40 40 13 17 17 18 41 42 41 42 42 18 43 44 43 44 44 17 45 46 45 46 46 104.814 101.7848 116.7106 104.4645 115.3728 112.129 91.697 116.849 115.0468 113.8945 114.1244 105.3221 103.3431 103.4457 115.5997 106.9974 113.1324 113.2752 102.2493 117.3895 110.2355 114.0457 107.5813 105.0903 102.8302 115.8711 116.3269 110.2533 96.1462 112.781 103.075 111.7426 111.4236 111.3144 112.3321 107.0418 102.9793 112.1672 110.9899 113.1928 110.4919 107.0754 111.7303 109.3217 110.0897 110.2447 109.383 105.9066 110.3166 110.8344 114.8467 107.4664 105.4608 107.5338 110.6026 110.3443 114.746 107.6399 106.5768 106.596 109.9869 113.1515 112.5548 107.4833 106.3435 106.9614 112.8389 109.8212 111.4933 110.38 105.973 106.0687 113.2088 110.2908 108.7241 109.7397 108.1875 106.4369 121.2576 121.2169 117.315 110.8399 110.3069 109.3818 109.9899 109.4206 106.811 110.952 108.9401 108.8802 110.4393 109.6818 107.8775 111.8048 109.7405 109.0999 109.6694 109.421 106.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 3 3 3 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 2 2 2 12 12 12 20 20 20 2 2 2 7 7 7 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 27 27 27 28 28 28 9 9 9 15 15 15 38 38 38 9 9 14 14 38 38 13 13 13 39 39 39 40 40 40 1 1 1 13 13 13 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 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 17 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 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 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 4 10 11 4 10 11 4 10 11 7 12 20 7 12 20 7 12 20 8 21 22 8 21 22 8 21 22 13 27 28 13 27 28 13 27 28 7 8 19 7 8 19 7 8 19 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 4 23 24 4 23 24 4 23 24 35 36 37 35 36 37 35 36 37 4 25 26 4 25 26 4 25 26 14 15 38 14 15 38 14 15 38 16 39 40 16 39 40 16 39 40 1 17 1 17 1 17 18 41 42 18 41 42 18 41 42 18 43 44 18 43 44 17 45 46 17 45 46 17 45 46 16 45 46 16 45 46 16 45 46 52.3386 -65.6433 170.0608 -56.2705 -174.2523 61.4518 -178.6655 63.3527 -60.9432 -30.5023 95.0952 -144.6733 76.14 -158.2624 -38.031 -160.2943 -34.6968 85.5347 37.6888 -82.6444 141.2927 -71.1892 168.4775 32.4146 163.1757 42.8425 -93.2204 178.1767 55.8682 -60.0751 -58.0838 179.6077 63.6643 61.3411 -60.9674 -176.9108 -55.7659 55.6793 -179.9147 64.7196 176.1648 -59.4292 -174.278 -62.8328 61.5732 179.1476 -61.9483 60.1547 74.0439 -167.052 -44.949 -51.7513 67.1528 -170.7441 73.6941 -167.3153 -46.8956 177.8812 -63.1281 57.2915 -56.466 62.5247 -177.0557 40.1965 159.8243 -80.4786 -68.6113 51.0165 170.7136 165.9443 -74.4279 45.2693 -34.9398 -156.9666 83.3034 73.796 -48.2307 -167.9607 -160.8457 77.1275 -42.6025 -5.4296 -125.3526 114.6228 -133.1899 106.8871 -13.1375 110.679 -9.244 -129.2687 -165.8004 -45.5883 75.8212 -46.2733 73.9389 -164.6516 71.3001 -168.4878 -47.0783 -1.9974 119.3348 -120.5892 122.1311 -116.5367 3.5394 -120.8137 0.5185 120.5946 174.9666 -61.428 55.8393 -63.2553 60.35 177.6173 52.8119 176.4173 -66.3155 74.0552 -49.3346 -165.6849 -49.2407 -172.6304 71.0193 -163.6634 72.9468 -43.4035 96.4712 -78.3175 -138.4964 46.7149 -24.1343 161.077 55.8337 -66.2318 176.5686 179.5264 57.4608 -59.7388 -64.7313 173.2032 56.0035 136.3825 -101.832 15.5788 -48.8266 72.959 -169.6303 -57.053 -178.9726 64.1137 65.1976 -56.722 -173.6357 -177.7649 60.3155 -56.5982 52.5573 174.5178 -68.4232 -68.3474 53.6131 170.6721 172.8862 -65.1533 51.9057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 12781 LenP2D= 42037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.73D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00249 0.00293 0.00358 0.00442 0.00582 0.00618 0.00681 0.00811 0.00995 0.01782 0.02186 0.02346 0.02599 0.03007 0.03195 0.03351 0.03492 0.03697 0.03814 0.04096 0.04178 0.04247 0.04408 0.04417 0.04451 0.04637 0.04824 0.04917 0.04935 0.05031 0.05079 0.05124 0.05155 0.05211 0.05323 0.05462 0.05528 0.05564 0.05582 0.05660 0.05870 0.05921 0.06094 0.06208 0.06255 0.06653 0.06838 0.06881 0.07148 0.07165 0.08063 0.08077 0.08160 0.08303 0.08365 0.08394 0.08972 0.09057 0.09152 0.09981 0.10380 0.10588 0.11349 0.12123 0.12177 0.12918 0.13921 0.14218 0.15228 0.15901 0.15984 0.15996 0.16001 0.16002 0.16017 0.16065 0.16241 0.16713 0.17918 0.18520 0.20977 0.21311 0.23592 0.24264 0.25077 0.25440 0.25626 0.26376 0.27642 0.27864 0.27991 0.28391 0.28460 0.28722 0.28984 0.29202 0.29967 0.30180 0.30342 0.30632 0.30779 0.33721 0.33857 0.33900 0.33967 0.34033 0.34071 0.34085 0.34102 0.34110 0.34118 0.34137 0.34144 0.34151 0.34153 0.34175 0.34188 0.34197 0.34222 0.34304 0.34331 0.34547 0.34594 0.34630 0.34755 0.34798 0.34874 0.35507 0.36190 0.50054 0.88303 RFO step: Lambda=-2.00734742D-07. 1 2 0.00099093 0.00000046 0.00000029 0.00000015 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 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 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 2.38450 3.01750 2.99430 2.96782 2.91068 2.96713 2.92935 2.93231 2.94136 2.94142 2.08721 2.98167 2.92180 2.09466 2.96895 2.09097 2.08352 2.08898 2.08995 2.08807 2.08822 2.95779 2.09352 2.09642 2.09187 2.09222 2.07943 2.09218 2.09160 2.08210 2.09168 2.08437 2.09007 2.95641 2.90147 2.08982 2.92323 2.09347 2.09607 2.88890 2.92165 2.09352 2.09177 2.94409 2.09549 2.08532 2.09069 2.09458 1.80639 1.75951 2.01036 1.82289 2.02647 2.00563 1.62391 2.03222 1.98738 1.98516 1.98565 1.85009 1.79311 1.79069 2.00769 1.87337 1.98678 1.99071 1.78812 2.05853 1.87549 1.98141 1.90042 1.85429 1.81447 1.94340 1.94496 1.94109 1.96279 1.85929 1.81460 1.94422 1.94788 1.95647 1.93651 1.86598 1.79631 1.94595 1.94508 1.95991 1.94752 1.87057 2.02777 1.89775 1.89975 1.91649 1.86438 1.84935 1.91207 1.93989 1.98602 1.86800 1.87002 1.88292 1.92979 1.91756 1.98624 1.86819 1.87940 1.87814 1.91159 1.97242 1.95179 1.87553 1.87003 1.87813 1.94014 1.98400 1.89784 1.88041 1.89923 1.85908 1.96593 1.89817 1.90215 1.92952 1.89962 1.86562 2.12996 2.12273 2.02862 1.93530 1.92001 1.91448 1.91462 1.91675 1.86126 1.93272 1.90470 1.89691 1.89844 1.94616 1.88392 1.94467 1.93292 1.90782 1.91020 1.89966 1.86664 0.91745 -1.15025 2.97176 -0.96539 -3.03308 1.08892 -3.13509 1.08040 -1.08078 -0.54265 1.64673 -2.54351 1.29226 -2.80154 -0.70860 -2.76322 -0.57384 1.51911 0.62133 -1.47024 2.73961 -1.24849 2.94312 0.86979 2.79427 0.70269 -1.37064 3.09873 0.92694 -1.08012 -1.06949 3.04191 1.03485 1.06453 -1.10727 -3.11432 -0.96386 0.97902 -3.13241 1.14266 3.08553 -1.02590 -3.01962 -1.07674 1.09501 -3.06989 -1.00913 1.12069 1.35509 -2.86733 -0.73752 -0.83961 1.22116 -2.93221 1.32698 -2.89793 -0.79079 -3.12414 -1.06586 1.04127 -0.92974 1.12854 -3.04751 0.67445 2.78485 -1.41404 -1.20612 0.90429 2.98858 2.85676 -1.31602 0.76827 -0.62717 -2.73160 1.46218 1.25509 -0.84934 -2.93875 -2.81009 1.36866 -0.72074 -0.07131 -2.17348 2.02489 -2.31028 1.87074 -0.21408 1.91127 -0.19090 -2.27571 -3.08278 -0.99244 1.13011 -0.99166 1.09867 -3.06196 1.09644 -3.09641 -0.97386 -0.00648 2.08835 -2.09414 2.08666 -2.10170 -0.00101 -2.11281 -0.01798 2.08271 2.80578 -1.35217 0.71535 -1.31527 0.80997 2.87748 0.68259 2.80783 -1.40784 1.22982 -0.91540 -2.94330 -0.95469 -3.09992 1.15537 -2.96376 1.17420 -0.85370 1.98316 -1.22320 -2.14193 0.93489 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-0.00001 -0.00011 0.00001 0.00007 0.00004 0.00001 0.00000 0.00001 0.00008 0.00001 -0.00004 -0.00006 0.00000 0.00035 0.00007 -0.00031 -0.00033 0.00019 0.00016 0.00006 -0.00018 -0.00013 0.00004 0.00004 0.00009 0.00004 -0.00014 0.00010 0.00008 -0.00008 -0.00005 0.00000 -0.00007 -0.00026 0.00007 0.00017 -0.00015 0.00002 0.00017 -0.00015 -0.00010 0.00012 0.00008 0.00004 0.00001 -0.00020 -0.00021 -0.00038 -0.00015 -0.00016 -0.00032 -0.00045 -0.00047 -0.00063 0.00022 0.00017 0.00008 0.00009 0.00003 -0.00006 0.00037 0.00031 0.00022 -0.00004 -0.00027 -0.00022 -0.00007 -0.00030 -0.00026 -0.00001 -0.00023 -0.00019 -0.00004 -0.00062 -0.00050 -0.00016 -0.00073 -0.00061 -0.00008 -0.00065 -0.00054 0.00011 0.00023 0.00021 0.00030 0.00042 0.00040 0.00016 0.00028 0.00027 -0.00040 -0.00045 -0.00038 -0.00045 -0.00050 -0.00043 -0.00025 -0.00031 -0.00023 0.00018 0.00019 0.00012 0.00005 0.00006 0.00000 -0.00007 -0.00006 -0.00013 0.00011 0.00023 0.00029 0.00021 0.00033 0.00040 0.00003 0.00014 0.00021 -0.00027 -0.00035 -0.00014 -0.00021 -0.00029 -0.00008 -0.00014 -0.00023 -0.00002 -0.00015 -0.00027 -0.00013 -0.00017 -0.00029 -0.00015 -0.00001 -0.00014 0.00001 0.00017 0.00019 0.00017 0.00020 0.00022 0.00020 0.00016 0.00018 0.00016 0.00014 0.00001 0.00007 0.00024 0.00011 0.00017 0.00021 0.00008 0.00014 -0.00085 -0.00099 -0.00048 -0.00033 -0.00047 0.00003 -0.00028 -0.00043 0.00008 0.00024 0.00025 0.00027 0.00001 0.00002 0.00004 0.00012 0.00013 0.00015 0.00096 0.00074 0.00098 0.00075 0.00054 0.00031 -0.00034 -0.00040 -0.00032 -0.00024 -0.00030 -0.00022 -0.00024 -0.00030 -0.00022 -0.00135 -0.00166 -0.00132 -0.00113 -0.00144 -0.00110 0.00015 0.00021 0.00018 0.00028 0.00035 0.00032 0.00018 0.00024 0.00021 0.00053 0.00036 0.00044 0.00070 0.00054 0.00061 0.00058 0.00041 0.00049 2.38457 3.01783 2.99419 2.96800 2.91051 2.96713 2.92936 2.93233 2.94140 2.94143 2.08719 2.98166 2.92189 2.09463 2.96889 2.09097 2.08352 2.08896 2.08995 2.08801 2.08822 2.95752 2.09353 2.09648 2.09186 2.09222 2.07940 2.09217 2.09160 2.08209 2.09170 2.08436 2.09008 2.95649 2.90137 2.08985 2.92318 2.09345 2.09606 2.88886 2.92160 2.09356 2.09178 2.94414 2.09548 2.08529 2.09070 2.09451 1.80647 1.75937 2.01032 1.82287 2.02625 2.00598 1.62387 2.03241 1.98739 1.98514 1.98551 1.85008 1.79318 1.79053 2.00763 1.87351 1.98668 1.99083 1.78818 2.05856 1.87556 1.98132 1.90050 1.85417 1.81443 1.94342 1.94499 1.94129 1.96264 1.85923 1.81460 1.94429 1.94798 1.95654 1.93631 1.86593 1.79641 1.94574 1.94506 1.96002 1.94759 1.87052 2.02792 1.89789 1.89935 1.91675 1.86419 1.84936 1.91191 1.93999 1.98607 1.86799 1.87007 1.88288 1.92978 1.91745 1.98625 1.86827 1.87945 1.87815 1.91159 1.97243 1.95187 1.87553 1.86999 1.87806 1.94014 1.98435 1.89791 1.88010 1.89890 1.85927 1.96609 1.89823 1.90197 1.92939 1.89967 1.86565 2.13005 2.12277 2.02848 1.93540 1.92009 1.91441 1.91457 1.91675 1.86120 1.93247 1.90477 1.89708 1.89829 1.94617 1.88409 1.94452 1.93282 1.90794 1.91028 1.89970 1.86665 0.91725 -1.15046 2.97139 -0.96554 -3.03325 1.08860 -3.13555 1.07993 -1.08141 -0.54242 1.64690 -2.54343 1.29235 -2.80151 -0.70865 -2.76285 -0.57353 1.51933 0.62129 -1.47051 2.73939 -1.24856 2.94283 0.86953 2.79426 0.70247 -1.37083 3.09869 0.92632 -1.08062 -1.06965 3.04118 1.03423 1.06444 -1.10792 -3.11486 -0.96375 0.97925 -3.13220 1.14295 3.08595 -1.02550 -3.01946 -1.07646 1.09528 -3.07029 -1.00958 1.12031 1.35464 -2.86783 -0.73794 -0.83986 1.22085 -2.93245 1.32716 -2.89774 -0.79067 -3.12409 -1.06580 1.04127 -0.92981 1.12848 -3.04764 0.67456 2.78508 -1.41375 -1.20590 0.90462 2.98898 2.85678 -1.31588 0.76848 -0.62744 -2.73195 1.46204 1.25488 -0.84964 -2.93883 -2.81024 1.36843 -0.72076 -0.07146 -2.17375 2.02476 -2.31045 1.87044 -0.21423 1.91126 -0.19103 -2.27571 -3.08260 -0.99225 1.13028 -0.99146 1.09889 -3.06176 1.09661 -3.09623 -0.97369 -0.00634 2.08836 -2.09407 2.08690 -2.10159 -0.00083 -2.11261 -0.01791 2.08285 2.80493 -1.35316 0.71486 -1.31560 0.80950 2.87752 0.68230 2.80740 -1.40777 1.23007 -0.91515 -2.94303 -0.95468 -3.09990 1.15541 -2.96364 1.17433 -0.85355 1.98413 -1.22246 -2.14095 0.93564 -0.10595 2.97065 1.00561 -1.11550 3.12566 3.13329 1.01218 -1.02985 -1.10580 3.05627 1.01425 2.14658 -2.04763 0.00318 -0.93031 1.15867 -3.07371 -0.95973 -3.09030 1.14058 1.16462 -0.96596 -3.01826 -3.07840 1.07421 -0.97809 0.90524 3.04879 -1.19991 -1.18761 0.95594 2.99042 3.01987 -1.11976 0.91472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000017 0.004512 0.000991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.163642e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 15 3 5 6 9 4 10 11 7 8 19 7 12 20 8 21 22 23 24 25 26 13 27 28 29 30 31 32 33 34 35 36 37 14 15 38 16 39 40 17 18 41 42 18 43 44 45 46 1.2618 1.5968 1.5845 1.5705 1.5403 1.5701 1.5501 1.5517 1.5565 1.5565 1.1045 1.5778 1.5462 1.1084 1.5711 1.1065 1.1026 1.1054 1.106 1.105 1.105 1.5652 1.1078 1.1094 1.107 1.1072 1.1004 1.1071 1.1068 1.1018 1.1069 1.103 1.106 1.5645 1.5354 1.1059 1.5469 1.1078 1.1092 1.5287 1.5461 1.1078 1.1069 1.5579 1.1089 1.1035 1.1063 1.1084 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 5 5 6 2 2 2 4 4 10 3 3 3 7 7 8 2 2 2 7 7 12 2 2 2 8 8 21 4 4 4 5 5 23 4 4 4 6 6 25 2 2 2 13 13 27 3 3 3 29 29 30 3 3 3 32 32 33 5 5 5 35 35 36 9 9 9 14 14 15 13 13 13 16 16 39 1 1 13 14 14 14 18 18 41 15 15 15 18 18 43 16 16 16 17 17 45 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 9 6 9 9 4 10 11 10 11 11 7 8 19 8 19 19 7 12 20 12 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 15 38 15 38 38 16 39 40 39 40 40 13 17 17 18 41 42 41 42 42 18 43 44 43 44 44 17 45 46 45 46 46 103.4985 100.8125 115.1854 104.444 116.1081 114.9142 93.0431 116.4378 113.8685 113.7416 113.7691 106.0022 102.7376 102.5992 115.0322 107.3359 113.8339 114.0596 102.4517 117.9452 107.4575 113.5264 108.8859 106.2429 103.9616 111.3484 111.4379 111.2164 112.4593 106.5297 103.9692 111.3953 111.6054 112.0974 110.9537 106.9126 102.921 111.4948 111.4451 112.2948 111.5848 107.1756 116.1826 108.7332 108.8474 109.807 106.8214 105.9598 109.5538 111.1473 113.7904 107.0286 107.1442 107.8832 110.5691 109.8683 113.8031 107.0395 107.6819 107.6097 109.526 113.0114 111.8295 107.4597 107.145 107.6087 111.1616 113.6749 108.7383 107.7395 108.818 106.5174 112.6393 108.7569 108.9851 110.5534 108.8403 106.8919 122.0378 121.6233 116.2316 110.8844 110.0086 109.6919 109.6995 109.8217 106.6425 110.7368 109.1313 108.6848 108.7729 111.5066 107.9406 111.4214 110.7481 109.3098 109.4465 108.8425 106.9505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 3 3 3 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 2 2 2 12 12 12 20 20 20 2 2 2 7 7 7 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 27 27 27 28 28 28 9 9 9 15 15 15 38 38 38 9 9 14 14 38 38 13 13 13 39 39 39 40 40 40 1 1 1 13 13 13 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 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 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 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 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 4 10 11 4 10 11 4 10 11 7 12 20 7 12 20 7 12 20 8 21 22 8 21 22 8 21 22 13 27 28 13 27 28 13 27 28 7 8 19 7 8 19 7 8 19 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 4 23 24 4 23 24 4 23 24 35 36 37 35 36 37 35 36 37 4 25 26 4 25 26 4 25 26 14 15 38 14 15 38 14 15 38 16 39 40 16 39 40 16 39 40 1 17 1 17 1 17 18 41 42 18 41 42 18 41 42 18 43 44 18 43 44 17 45 46 17 45 46 17 45 46 16 45 46 16 45 46 16 45 52.5661 -65.9042 170.2694 -55.3126 -173.7829 62.3907 -179.6275 61.9021 -61.9243 -31.0914 94.3507 -145.7322 74.0412 -160.5167 -40.5996 -158.3208 -32.8787 87.0384 35.5998 -84.2385 156.9682 -71.5331 168.6286 49.8353 160.0997 40.2614 -78.5319 177.5442 53.1097 -61.8862 -61.2772 174.2883 59.2924 60.9928 -63.4417 -178.4376 -55.2249 56.0937 -179.474 65.4694 176.7881 -58.7797 -173.0115 -61.6929 62.7393 -175.892 -57.8188 64.2106 77.6408 -164.286 -42.2566 -48.106 69.9672 -168.0034 76.0305 -166.039 -45.3091 -179.0 -61.0695 59.6605 -53.2701 64.6605 -174.6096 38.643 159.5604 -81.0186 -69.1054 51.812 171.233 163.6801 -75.4025 44.0185 -35.9341 -156.5092 83.7769 71.9112 -48.6639 -168.3778 -161.0066 78.4183 -41.2956 -4.0856 -124.531 116.0177 -132.3693 107.1853 -12.266 109.5079 -10.9375 -130.3888 -176.6301 -56.8627 64.7504 -56.8181 62.9492 -175.4376 62.8216 -177.4111 -55.7979 -0.3712 119.6537 -119.9854 119.5566 -120.4185 -0.0576 -121.0553 -1.0303 119.3305 160.7592 -77.4734 40.9864 -75.3597 46.4077 164.8675 39.1094 160.8768 -80.6634 70.4638 -52.4486 -168.6386 -54.6999 -177.6123 66.1978 -169.8108 67.2768 -48.9131 113.627 -70.0843 -122.7234 53.5653 -6.1011 170.1876 57.6364 -63.8908 179.1053 179.5379 58.0107 -58.9932 -63.344 175.1287 58.1249 123.0677 -117.2256 0.2578 -53.2377 66.4691 -176.0475 -54.9967 -177.0737 65.34 66.7118 -55.3652 -172.9515 -176.3893 61.5337 -56.0526 51.8363 174.6622 -68.7751 -68.0853 54.7407 171.3034 172.9927 -64.1814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 220.1812999999999 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1.17425 0.81416 0.72114 0.65393 0.88447 0.90094 0.89507 0.11906 0.18192 0.14340 1.17460 0.81357 0.79618 0.34834 0.74832 0.90298 0.81146 0.07200 0.05086 0.07681 1.17424 0.81425 0.72368 0.61181 0.91029 0.87723 0.89461 0.18280 0.07877 0.15669 1.17420 0.81413 0.72693 0.62166 0.88538 0.91104 0.91530 0.12155 0.16980 0.18487 1.17424 0.81424 0.72429 0.61262 0.88480 0.87440 0.92222 0.13222 0.06748 0.19513 0.52554 0.22452 0.52266 0.23087 0.52591 0.22088 0.52204 0.19331 0.52053 0.27076 0.52186 0.24064 0.52199 0.26069 0.52257 0.25079 0.52097 0.24001 0.51988 0.25289 0.51475 0.26921 0.51596 0.27319 0.52043 0.23979 0.51611 0.27270 0.51469 0.26435 0.51980 0.23130 0.51493 0.26002 0.51987 0.24624 0.52046 0.26173 0.52334 0.21095 0.51870 0.27054 0.51922 0.26887 0.52022 0.26490 0.51913 0.26533 0.51494 0.24956 0.51424 0.24205 0.51936 0.26730 0.51824 0.27033 0.9708 -1.2848 -2.1072 2.6521 -107.4002 -113.5543 -115.5154 -1.2479 -3.3665 -3.8537 4.7565 -1.3977 -3.3588 -1.2479 -3.3665 -3.8537 32.7675 11.0404 8.7578 5.4304 2.5826 0.6969 -4.2515 -1.7867 -0.7945 -6.6156 -3733.2931 -1204.2514 -1070.8582 3.9404 29.7637 -5.2451 13.1349 -9.4016 5.1775 -832.2158 -804.3868 -380.5460 -8.4979 -8.0619 -17.5560 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:12,10,11,16,18,14,17,8,6,7,9,5,13,4,15,3,2,1/E:(2,3)/CRV:15.3,18.1/rA:46O1CCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s5;s4s6;s2;s3;s3;s5;s9;s13;s1s13;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.865249 0.000000 5.341501 1.596790 0.000000 5.671834 2.298101 1.570137 0.000000 4.394410 1.584517 2.498320 2.469405 0.000000 3.343438 1.570503 2.440720 2.446382 2.493712 0.000000 5.612227 2.465437 2.442482 1.556500 1.577834 2.960457 0.000000 4.797817 2.474968 2.440149 1.556531 2.948746 1.571098 2.507849 0.000000 3.529216 1.540264 2.648661 3.771867 2.651629 2.622393 3.875630 3.877270 0.000000 6.479264 2.675216 1.550144 2.613071 3.100476 3.902313 2.994679 3.878801 3.271819 0.000000 5.728322 2.638702 1.551713 2.614791 3.927953 2.951468 3.879009 2.950416 3.223321 2.477290 0.000000 5.168179 2.682806 3.433694 3.712950 1.546150 3.922973 2.612997 4.460797 3.086595 3.363284 4.885975 0.000000 2.450534 2.636230 4.072688 4.913754 3.263539 3.229204 4.739508 4.714861 1.565194 4.748239 4.662307 3.525778 0.000000 3.503969 3.967467 5.211956 6.256821 4.522327 4.745681 6.033744 6.210202 2.581730 5.559382 5.691224 4.333941 1.564463 0.000000 1.261824 3.351419 4.762655 5.428070 4.173204 3.215246 5.485785 4.781921 2.595621 5.762646 5.039608 4.805116 1.535392 2.503746 0.000000 4.112490 4.699776 5.708565 6.934846 5.622105 5.336979 7.016835 6.806292 3.193822 6.073001 5.780868 5.597343 2.589126 1.546905 2.944302 0.000000 2.439696 4.235244 5.357035 6.234667 5.374864 4.054029 6.582308 5.552741 3.264873 6.327059 5.202812 6.006863 2.601808 2.982917 1.528739 2.564557 0.000000 3.536132 5.147896 6.236428 7.311848 6.193991 5.333265 7.537457 6.852635 3.837943 6.916021 6.116467 6.481497 3.038078 2.547231 2.539851 1.546068 1.557948 0.000000 6.732630 3.352520 2.269990 1.104504 3.466486 3.441443 2.243213 2.245997 4.762421 2.937163 2.967715 4.559017 5.985434 7.287521 6.488715 7.900611 7.210498 8.292010 0.000000 3.791347 2.189325 3.389031 3.128329 1.108444 2.513868 2.202367 3.123346 3.100525 4.184540 4.678201 2.139620 3.214057 4.566629 3.871836 5.766349 5.243934 6.148796 4.142250 0.000000 3.245033 2.226213 2.891963 3.207798 3.482405 1.106494 3.986473 2.225063 2.773453 4.364875 2.821390 4.799179 3.343566 4.743986 2.978025 5.020789 3.419365 4.798893 4.076067 3.527644 0.000000 2.643104 2.224377 3.412124 3.226764 2.643318 1.102553 3.319354 2.237741 3.051424 4.772953 4.047064 4.011312 3.123285 4.683552 2.899808 5.441595 4.004486 5.312079 4.236606 2.181179 1.770351 0.000000 5.810812 3.270083 3.417079 2.213607 2.241392 3.345330 1.105440 2.692542 4.702120 4.084005 4.736086 3.276180 5.341351 6.711351 5.918566 7.768232 7.112425 8.165017 2.710200 2.360876 4.416538 3.436294 0.000000 6.548000 3.197153 2.871728 2.216647 2.227281 3.974193 1.105956 3.489669 4.435362 2.834427 4.337600 2.631674 5.389449 6.517831 6.325280 7.525542 7.398115 8.219728 2.528284 3.001532 4.949887 4.383612 1.776642 0.000000 5.017149 3.243934 3.406271 2.214527 3.270737 2.237513 2.669902 1.104960 4.668203 4.735392 4.047764 4.782418 5.275324 6.819637 5.258100 7.548722 6.179500 7.528032 2.733885 3.153650 2.982047 2.411567 2.380125 3.679945 0.000000 5.334184 3.239972 2.892785 2.213959 3.983235 2.228637 3.483764 1.105039 4.477019 4.333802 2.823551 5.462670 5.389273 6.840533 5.276266 7.226873 5.788143 7.146461 2.515643 4.198967 2.378051 2.978951 3.677742 4.360637 1.778535 0.000000 3.826476 2.166972 2.828818 4.120309 3.580699 2.887005 4.586465 4.098772 1.107841 3.520994 2.821681 4.131444 2.202789 2.953489 2.753431 2.998031 2.877563 3.472197 5.007231 4.045604 2.619061 3.496052 5.435397 5.163397 5.021149 4.437076 0.000000 4.460917 2.169594 2.899552 4.155214 2.887902 3.560281 4.083952 4.615465 1.109376 2.953358 3.607703 2.783630 2.164608 2.619034 3.491483 3.293952 4.090627 4.318482 5.054231 3.542920 3.811188 4.012981 5.020968 4.376760 5.410724 5.252306 1.770280 0.000000 7.410640 3.610105 2.185628 3.004794 4.083603 4.622981 3.661241 4.322394 4.243499 1.106971 2.598079 4.401837 5.767107 6.556140 6.689244 6.929053 7.125478 7.735835 2.930318 5.150682 4.985536 5.580580 4.675181 3.387282 5.191208 4.560401 4.303903 3.956403 0.000000 6.436801 2.935334 2.206146 3.557323 3.541195 4.317641 3.847138 4.630991 2.968424 1.107156 2.808487 3.514233 4.429940 4.960814 5.552699 5.347071 5.976691 6.338600 3.996081 4.589720 4.627136 5.149017 4.952119 3.716903 5.544209 5.065921 3.118355 2.380030 1.780170 0.000000 6.782070 3.020312 2.233825 2.798962 2.852868 4.311985 2.620651 4.211490 3.723803 1.100385 3.470137 2.795026 5.024167 5.822391 6.169621 6.563364 6.934809 7.490430 3.096534 3.952633 4.981439 5.019471 3.670607 2.116593 4.875073 4.849355 4.234420 3.285926 1.776054 1.784619 0.000000 5.874498 3.027790 2.200161 3.569433 4.415030 3.601457 4.640007 3.936564 3.070382 2.656106 1.107131 5.123666 4.527507 5.288088 4.986729 5.162326 4.928507 5.608891 3.970963 5.201293 3.316782 4.635884 5.584483 5.004722 5.038346 3.853539 2.424039 3.284152 2.799473 2.533355 3.734545 0.000000 6.777262 3.576527 2.190955 2.873768 4.661120 3.818378 4.271027 3.400718 4.281570 2.742856 1.106827 5.590220 5.749011 6.757366 6.134109 6.820772 6.265889 7.173522 2.795908 5.465467 3.737589 4.917616 5.082050 4.573322 4.424382 3.070956 3.898495 4.550275 2.399994 3.239954 3.701406 1.780160 0.000000 5.241296 2.839169 2.236471 2.920711 4.232441 2.565621 4.250521 2.644720 3.424430 3.478786 1.101798 5.395668 4.638086 5.779626 4.670794 5.788492 4.731844 5.840071 3.349537 4.759751 2.117250 3.621969 4.936312 4.920659 3.714692 2.265177 2.908419 4.088297 3.668475 3.798787 4.394174 1.783454 1.782386 0.000000 5.836848 3.609912 4.267487 4.217823 2.181684 4.656207 2.830366 4.992227 4.160514 4.142210 5.785470 1.106869 4.446770 5.229796 5.650110 6.581606 6.949819 7.442110 4.950313 2.482409 5.629464 4.607407 3.199777 2.655206 5.102257 6.047598 5.215765 3.882875 5.085375 4.422183 3.365923 6.119674 6.398566 6.284737 0.000000 5.939156 2.972218 3.275780 3.810043 2.222728 4.415998 2.930009 4.836436 3.249697 2.722126 4.672088 1.102999 4.014214 4.623130 5.390899 5.722050 6.409623 6.768258 4.504290 3.090937 5.196685 4.735116 3.794987 2.630098 5.314510 5.734172 4.155894 2.639287 3.704864 2.756772 2.049211 4.788052 5.267090 5.377107 1.781678 0.000000 4.706948 3.012838 4.066273 4.550505 2.210343 4.219668 3.577998 5.075497 2.903157 4.062800 5.368500 1.106017 2.913453 3.475177 4.290589 4.859577 5.506234 5.794897 5.484358 2.469751 4.965752 4.158977 4.176816 3.724443 5.419187 6.056631 3.989780 2.555646 5.150320 3.952429 3.657299 5.445107 6.200972 5.794129 1.780507 1.782688 0.000000 2.521740 2.753589 4.298947 4.860115 2.808082 3.334371 4.359010 4.702565 2.187447 4.941269 5.180541 2.949098 1.105887 2.187846 2.132113 3.522692 3.499727 3.973348 5.953391 2.514396 3.752049 2.977858 4.817615 4.996105 5.067153 5.542021 3.092174 2.624479 6.016768 4.771653 4.988016 5.216019 6.219399 5.196518 3.694108 3.681605 2.259794 0.000000 4.427384 4.085956 5.170386 6.276125 4.443757 5.163671 5.924148 6.496856 2.746517 5.209860 5.795699 3.909365 2.188468 1.107817 3.465438 2.196237 4.000637 3.513445 7.255315 4.662977 5.307483 5.202700 6.681377 6.226254 7.130129 7.190082 3.260484 2.322749 6.210111 4.515805 5.353564 5.345677 6.794564 6.085784 4.782201 4.018400 3.017103 2.556239 0.000000 3.487646 4.765665 6.135055 7.038604 5.109829 5.390196 6.672923 6.887145 3.526245 6.531794 6.686197 4.855737 2.192468 1.109195 2.779871 2.175181 3.362744 2.803770 8.104147 4.945875 5.427390 5.116348 7.228488 7.185942 7.370295 7.567742 3.967994 3.620520 7.562380 5.985184 6.699042 6.347423 7.766109 6.701105 5.603346 5.293878 3.875584 2.441388 1.780916 0.000000 4.612974 4.385943 5.123132 6.486012 5.484474 5.131440 6.738417 6.481640 2.887182 5.388532 5.027216 5.515447 2.870055 2.189286 3.359377 1.107843 2.861444 2.184575 7.368250 5.820266 4.758468 5.459441 7.588804 7.187727 7.339365 6.811367 2.423583 2.886311 6.143487 4.595354 5.999187 4.280165 6.007971 5.130013 6.572118 5.463773 4.945184 3.895623 2.524738 3.095270 0.000000 5.042592 5.698692 6.659283 7.930722 6.521855 6.421562 7.944386 7.880037 4.169845 6.860020 6.738613 6.303145 3.541369 2.184521 3.949443 1.106915 3.522007 2.185456 8.881494 6.679545 6.125986 6.506020 8.715576 8.373982 8.620789 8.313384 4.007429 4.070777 7.696746 6.034263 7.304025 6.036464 7.743444 6.811678 7.243365 6.358668 5.480798 4.348846 2.525672 2.494467 1.776230 0.000000 3.131091 3.882698 4.730275 5.712014 5.246301 3.714368 6.287453 5.088256 2.997272 5.713427 4.326951 5.982941 2.907115 3.431318 2.162826 2.862442 1.108885 2.183749 6.603055 5.302363 2.913474 3.958295 6.905338 7.076033 5.856117 5.178535 2.286677 3.838725 6.398464 5.374919 6.452188 3.992980 5.347737 3.833005 6.991241 6.246697 5.644164 3.899954 4.282435 4.078904 2.714973 3.867929 0.000000 2.544046 5.016612 6.129575 6.848893 6.120655 4.525841 7.251404 5.953473 4.244691 7.230268 5.885614 6.878731 3.524265 3.958716 2.153056 3.527795 1.103506 2.214831 7.801022 5.856507 3.795183 4.344362 7.665896 8.147745 6.474523 6.088391 3.852936 5.141068 7.991712 6.962317 7.848993 5.705680 6.905191 5.247154 7.765637 7.362569 6.399869 4.273061 5.020981 4.142845 3.887341 4.369069 1.789190 0.000000 4.455353 5.898080 6.809685 7.961092 7.078819 6.034228 8.342427 7.487082 4.596813 7.463218 6.456889 7.405111 4.036114 3.513293 3.491614 2.196872 2.190636 1.106347 8.878210 7.105806 5.354612 6.122416 9.011122 9.014664 8.228089 7.644129 4.010991 5.039357 8.181122 6.833860 8.141309 5.841587 7.450347 6.142600 8.405603 7.599431 6.767393 5.026916 4.365019 3.822141 2.504880 2.545453 2.477653 2.577255 0.000000 3.554832 5.833159 7.067449 8.037501 6.696052 5.953251 8.116437 7.511369 4.571339 7.764153 7.076550 6.908886 3.456837 2.827179 2.845425 2.179958 2.184303 1.108402 9.062678 6.498573 5.500537 5.741137 8.655177 8.819842 8.074045 7.875546 4.393997 5.037143 8.645258 7.210084 8.243632 6.635565 8.154583 6.771413 7.780858 7.306750 6.112792 4.181829 3.831759 2.629501 3.094120 2.489312 3.089594 2.494857 1.779772 0.000000 0.7071221 0.2797218 0.2724713 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= 234 234 234 234 234 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 12693 LenP2D= 41397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.00D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 233 234 234 234 234 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -738.269232834745 -738.450788770269 -0.181555935524 -738.684447698270 -0.233658928001 -737.941282891322 0.743164806948 -738.674218668343 -0.732935777021 -738.765184563453 -0.090965895110 -738.765291762521 -0.000107199067 -738.765422378892 -0.000130616371 -738.765425375794 -0.000002996902 -738.765946827396 -0.000521451602 -738.765948104809 -0.000001277413 -738.765947954265 0.000000150544 -738.765948163984 -0.000000209719 -738.765948184461 -0.000000020477 -738.765948185420 -0.000000000960 -738.765948185439 -0.000000000019 -738.765948185434 0.000000000005 -738.765948185 17 7.360700848774e+02 -4.760140351829e+03 1.763749827231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907503. IVT= 189034 IEndB= 189034 NGot= 2818572288 MDV= 2427320694 LenX= 2427320694 LenY= 2427264557 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.81930959e-01 -5.05460600e-01 -8.29052065e-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 8 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 0.009001516 0.014740083 0.045327178 0.017162200 0.004354393 0.003798469 -0.005939011 0.001175973 -0.002981055 -0.015070140 0.006621632 0.005211671 0.001792106 -0.003175062 0.003022959 -0.038498026 0.011692071 0.006413075 -0.006577676 0.004298433 -0.003140785 -0.020198560 0.005544937 -0.022664798 -0.006142090 -0.002114494 -0.001764459 -0.000386120 -0.000683153 0.001698751 0.002294504 0.001122830 0.003288948 -0.002643903 -0.005811883 -0.000224935 0.015922522 -0.002998571 0.004163104 0.006365535 -0.003399598 -0.002727455 0.014656168 -0.012149487 -0.023440398 0.002634666 -0.003126948 -0.001334890 0.004150336 0.003189652 0.006706987 0.007618435 -0.002628747 -0.007314198 -0.007893808 0.001000253 -0.003432147 0.006477737 0.004902741 0.000532585 0.007853039 -0.000047867 -0.001661269 0.021863960 -0.008072490 0.002308464 -0.003248524 0.003567748 0.004174695 -0.004222484 -0.005844679 -0.000608071 -0.001779391 0.001101559 0.004505539 -0.005278117 0.006010709 -0.003995641 0.002710207 0.003271841 -0.006162051 0.000236094 -0.008699366 -0.000401355 -0.003463957 0.002774038 -0.005471940 0.004740630 -0.004381599 -0.004296971 -0.001066451 -0.003387381 0.007554301 0.002937060 -0.004734644 -0.004835022 -0.005998726 -0.000369104 -0.002864007 0.003528484 0.006295824 0.003629130 -0.004790163 -0.001889535 0.005160528 -0.003250232 -0.004857715 -0.006271200 0.008455263 -0.002138213 0.001878966 -0.009198810 -0.000900441 0.005318184 -0.003819490 -0.006787533 -0.001368204 0.004538299 -0.001448445 0.005697432 -0.003731835 0.000758024 -0.006842035 0.005358728 -0.004152713 -0.002603668 -0.004329747 0.001071342 -0.007621473 -0.002185317 0.006580508 0.002476221 0.004879159 0.003874305 -0.004309997 0.004535928 -0.000149228 0.005470836 0.045327178 0.008304688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.806806233958 -738.806819787425 -0.000013553466 -738.806819792569 -0.000000005144 -738.806819846975 -0.000000054406 -738.806819850553 -0.000000003578 -738.806819853758 -0.000000003205 -738.806819853795 -0.000000000037 -738.806819853810 -0.000000000015 -738.806819854 8 7.347713218731e+02 -4.673358607099e+03 1.720993703227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907503. IVT= 189034 IEndB= 189034 NGot= 2818572288 MDV= 2427320694 LenX= 2427320694 LenY= 2427264557 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= 27966 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 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 -18.746659 -9.978312 -9.905653 -9.904255 -9.902764 -9.901409 -9.900635 -9.899672 -9.899197 -9.894882 -9.891627 -9.888845 -9.880420 -9.880202 -9.876943 -9.876890 -9.876577 -9.876233 -0.940886 -0.789881 -0.756842 -0.702876 -0.688678 -0.673726 -0.667535 -0.646491 -0.616149 -0.601267 -0.584244 -0.559725 -0.549421 -0.530054 -0.514424 -0.475588 -0.459351 -0.446380 -0.430191 -0.419409 -0.415568 -0.409222 -0.400056 -0.389878 -0.381794 -0.373673 -0.367526 -0.357678 -0.354697 -0.345433 -0.344415 -0.341912 -0.333431 -0.332756 -0.324058 -0.321642 -0.317116 -0.315564 -0.309463 -0.289731 -0.286162 -0.283402 -0.281491 -0.278835 -0.269845 -0.264962 -0.262689 -0.256438 -0.240126 -0.232871 -0.187248 -0.059631 0.064201 0.069651 0.078481 0.082239 0.091073 0.094621 0.098279 0.104893 0.109351 0.113733 0.115231 0.125696 0.127962 0.137132 0.138787 0.140082 0.144333 0.149207 0.153284 0.158977 0.160849 0.164831 0.165460 0.171071 0.172252 0.178167 0.181857 0.184029 0.190014 0.193519 0.197138 0.201915 0.208015 0.212810 0.215961 0.220028 0.224616 0.230305 0.234114 0.240630 0.245235 0.248055 0.262259 0.268314 0.271198 0.275679 0.281530 0.291264 0.296670 0.301702 0.309285 0.313303 0.320867 0.325633 0.337218 0.342856 0.348963 0.358666 0.361310 0.369579 0.378404 0.382890 0.388730 0.399195 0.408235 0.410955 0.417809 0.424224 0.431620 0.435868 0.445183 0.449086 0.466441 0.473158 0.475866 0.487645 0.492502 0.498507 0.508756 0.513473 0.519885 0.523799 0.529786 0.541487 0.544691 0.557839 0.579196 0.597058 0.606475 0.632638 0.645336 0.658828 0.687642 0.719759 0.735430 0.754707 0.766941 0.803315 0.816094 0.836624 0.854297 0.860101 0.872497 0.895444 0.934085 0.937247 0.951203 0.971737 0.978425 0.985998 1.006746 1.012037 1.018045 1.031340 1.051652 1.069194 1.074551 1.080779 1.093864 1.104793 1.117464 1.124735 1.131049 1.145810 1.158981 1.169028 1.175985 1.178489 1.187929 1.194912 1.203898 1.223578 1.243887 1.260388 1.265746 1.281131 1.307079 1.328391 1.337173 1.357240 1.369353 1.383200 1.422483 1.461950 1.520515 1.553112 1.561198 1.741374 22.422997 22.480693 22.561161 22.596711 22.611459 22.628240 22.642544 22.648402 22.662165 22.663289 22.668602 22.684167 22.703840 22.716349 22.723454 22.743330 22.763782 41.576612 29.116690 15.955840 15.956358 15.958558 15.959597 15.957766 15.955743 15.958570 15.958190 15.956269 15.958769 15.958069 15.957229 15.957702 15.956198 15.955966 15.956665 15.955904 2.633412 1.249268 1.355280 1.375035 1.353787 1.336154 1.431179 1.504920 1.387721 1.404724 1.416251 1.365046 1.323425 1.392194 1.354149 1.189859 1.265472 1.219262 1.076654 1.088517 0.925606 1.035188 1.128785 1.331328 1.092733 1.099723 1.273186 1.190926 1.042219 1.037019 1.440743 1.359336 1.106825 1.084472 1.131034 1.141754 1.143830 1.149275 1.467336 1.229921 1.399415 1.369788 1.277936 1.313234 1.374849 1.377418 1.347406 1.371482 1.386253 1.363506 2.280741 2.047175 1.068507 1.075042 1.028736 1.082687 1.086755 1.048488 1.087286 1.148954 1.190343 1.152680 1.178700 1.132414 1.087130 1.305351 1.112781 1.166000 1.193460 1.136175 1.249868 1.182111 0.982596 1.160327 1.250387 1.212237 1.148900 1.199137 1.322843 1.149437 1.318569 1.353452 1.302110 1.390269 1.275492 1.267907 1.302928 1.190797 1.303492 1.384810 1.448323 1.560856 1.295306 1.282607 1.404986 1.536509 1.252217 1.472677 1.394224 1.616838 1.317603 1.681977 1.609375 1.429350 1.538353 1.603989 1.619267 1.839898 1.656399 1.664251 1.694777 2.024222 1.851403 1.931010 2.043039 2.266713 2.382650 2.182520 2.266561 1.973005 2.452661 2.137523 2.264621 2.093107 2.229858 2.233451 2.589183 2.143315 2.148158 2.239161 2.784195 2.145127 1.902789 2.076349 1.887692 1.896426 1.970419 2.076375 1.928209 2.002599 2.124562 1.983158 2.015002 1.968896 2.319652 2.068862 1.868796 1.943078 1.960179 2.418758 2.390054 2.441355 2.542379 2.641679 2.629914 2.665567 2.873515 2.983204 3.031771 2.807046 3.012485 2.921489 3.022975 2.957558 2.993114 2.993564 2.942084 2.921686 2.989454 2.708641 2.826746 2.907470 2.757087 2.762652 2.714303 2.729256 2.868914 2.742508 2.737504 2.784916 2.743354 2.743927 2.681439 2.752826 2.759329 2.764608 2.790637 2.805047 2.784469 2.975864 2.904457 2.803919 2.860492 3.044086 2.808589 2.967241 3.061348 3.134439 3.089568 5.215295 57.420825 57.418785 57.409800 57.408762 57.413422 57.406158 57.399271 57.389227 57.396617 57.384285 57.392036 57.390784 57.379082 57.396397 57.390506 57.395986 57.392984 105.841811 7.347713218731D+02 PT4394.800S Thu Aug 3 16:48:41 2017 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 O 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 -0.218142 0.468401 0.345902 -0.208249 -0.115761 -0.667048 -0.573217 -0.553427 -0.731745 -0.812045 -0.816567 -0.813905 -0.107792 -0.488347 0.204869 -0.424381 -0.524862 -0.401641 0.249944 0.246471 0.253210 0.284649 0.208703 0.237498 0.217326 0.226640 0.239018 0.227232 0.216045 0.210850 0.239781 0.211184 0.220958 0.248898 0.225052 0.233893 0.217813 0.265711 0.210761 0.211911 0.214882 0.215541 0.235504 0.243714 0.213341 0.211428 0.00000 -9.90141 -9.90063 -9.89967 -9.89920 -9.89488 -9.89163 -9.88885 -9.88042 -9.88020 -9.87694 -9.87689 -9.87658 -9.87623 -0.94089 -0.78988 -0.75684 -0.70288 -0.68868 -0.67373 -0.66754 -0.64649 -0.61615 -0.60127 -0.58424 -0.55972 -0.54942 -0.53005 -0.51442 -0.47559 -0.45935 -0.44638 -0.43019 -0.41941 -0.41557 -0.40922 -0.40006 -0.38988 -0.38179 -0.37367 -0.36753 -0.35768 -0.35470 -0.34543 -0.34441 -0.34191 -0.33343 -0.33276 -0.32406 -0.32164 -0.31712 -0.31556 -0.30946 -0.28973 -0.28616 -0.28340 -0.28149 -0.27883 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0.91552 0.11518 0.14695 0.20696 1.17427 0.81404 0.71631 0.73864 0.86201 0.92140 0.88011 0.13345 0.24360 0.16823 1.17424 0.81423 0.72121 0.73180 0.91033 0.88529 0.91506 0.23239 0.17262 0.23797 1.17424 0.81423 0.72178 0.72888 0.91386 0.90861 0.88569 0.24572 0.22258 0.18816 1.17424 0.81424 0.72203 0.72675 0.91544 0.87387 0.91945 0.24262 0.16481 0.24406 1.17431 0.81396 0.71942 0.63934 0.86219 0.85314 0.91454 0.04070 0.02105 0.10267 1.17431 0.81418 0.72144 0.66802 0.88209 0.88453 0.88224 0.14153 0.17321 0.12830 1.17471 0.81373 0.79524 0.37038 0.73140 0.85290 0.84203 0.11651 0.07644 0.04137 1.17429 0.81427 0.72252 0.63019 0.90053 0.87470 0.88328 0.15788 0.10338 0.14450 1.17426 0.81416 0.72437 0.65444 0.87902 0.90567 0.89699 0.14756 0.16661 0.15875 1.17431 0.81426 0.72416 0.63054 0.87752 0.85119 0.92040 0.14625 0.05357 0.20324 0.51903 0.24334 0.51948 0.26655 0.51803 0.26116 0.51572 0.23197 0.51615 0.28095 0.51676 0.25749 0.51588 0.28167 0.51723 0.25579 0.51645 0.25834 0.51429 0.27659 0.51093 0.27840 0.51132 0.27899 0.51619 0.25445 0.51171 0.27983 0.51069 0.27299 0.51531 0.24537 0.51053 0.26875 0.51515 0.25374 0.51396 0.26714 0.51568 0.23471 0.51379 0.27964 0.51358 0.27136 0.51555 0.26943 0.51393 0.27574 0.50941 0.26879 0.51011 0.24849 0.51468 0.27124 0.51327 0.27565 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 O 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 -0.218143 0.408449 0.347109 -0.199232 -0.097661 -0.612303 -0.547180 -0.470532 -0.652068 -0.795131 -0.803748 -0.797504 -0.141331 -0.469852 0.185299 -0.405533 -0.521828 -0.395438 0.237638 0.213965 0.220807 0.252308 0.202905 0.225758 0.202447 0.226981 0.225213 0.209124 0.210666 0.209688 0.229364 0.208459 0.216311 0.239324 0.220723 0.231104 0.218904 0.249605 0.206572 0.215057 0.215025 0.210331 0.221801 0.241393 0.214078 0.211073 0.00000 4.98690977e-02 -7.13159291e-01 -1.04207985e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1268 -1.8127 -2.6487 3.2121 -108.0795 -114.9894 -116.9758 -4.1500 -6.5508 -5.4554 5.2687 -1.6412 -3.6275 -4.1500 -6.5508 -5.4554 22.2960 0.8907 1.7927 -2.7709 -6.1160 -11.9381 -13.2839 -7.7293 -5.7015 -12.0365 -4091.7161 -1251.6661 -1104.6273 -15.9245 5.3847 -12.5060 -1.5945 -17.1384 -4.8427 -908.8871 -888.9501 -404.6855 -27.3206 -17.2480 -28.4631 0 -738.8068199 5.155E-9 2.211E-5 3.917167,-1.2201882,-2.6969788,-3.0854216,-4.8703263,-4.0559671 C01 [X(C17H28O1)] 0.0498691 -0.7131593 -1.0420798 @ 0.000042554 0.000004587 0.000048508 0.000083262 -0.000048787 0.000042186 -0.000052636 0.000014837 -0.000054706 -0.000019169 0.000016497 0.000028825 0.000019075 0.000032918 -0.000020721 -0.000063091 0.000038621 -0.000019896 -0.000017775 -0.000006188 0.000012842 0.000071078 -0.000023703 0.000021260 -0.000011141 0.000037803 0.000038439 -0.000007381 0.000011569 0.000009399 0.000002309 0.000019537 0.000016918 -0.000000471 -0.000018771 -0.000008505 -0.000005645 0.000031806 -0.000040938 -0.000013633 0.000004008 -0.000025170 0.000010850 -0.000060707 -0.000019025 -0.000008174 0.000003456 0.000005402 0.000001945 0.000021200 0.000005847 0.000007297 0.000016246 0.000007514 -0.000001524 -0.000005998 0.000019963 0.000015081 -0.000025949 -0.000000652 0.000006548 -0.000002486 0.000025244 -0.000015296 -0.000005167 0.000009772 0.000001664 -0.000021580 0.000012563 0.000008303 -0.000012625 0.000013063 -0.000012850 -0.000015626 0.000010504 -0.000015797 0.000010064 0.000026919 -0.000009644 0.000004693 -0.000011073 -0.000010389 -0.000014130 0.000003722 -0.000007011 0.000026747 0.000003354 -0.000008281 0.000006196 -0.000011637 0.000001515 0.000001900 -0.000017932 -0.000004873 0.000018386 0.000010600 -0.000016003 0.000018346 0.000023838 -0.000004761 0.000019405 0.000025415 0.000001172 -0.000022595 -0.000009780 0.000015386 -0.000008821 -0.000017240 0.000017141 -0.000017546 -0.000015384 0.000005664 -0.000034031 -0.000000379 0.000007125 0.000000093 -0.000031654 0.000001264 -0.000007153 -0.000015249 -0.000005615 0.000012291 -0.000032256 -0.000001024 -0.000001058 -0.000027815 -0.000002977 -0.000011203 -0.000001290 -0.000002688 -0.000006440 -0.000000440 0.000003648 0.000002323 -0.000014788 -0.000005033 -0.000002965 -0.000025566 220.1812999999999 AuxInfo=1/0/N:12,10,11,16,18,14,17,8,6,7,9,5,13,4,15,3,2,1/E:(2,3)/CRV:15.3,18.1/rA:46O1CCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s5;s4s6;s2;s3;s3;s5;s9;s13;s1s13;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000107052 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:12,10,11,16,18,14,17,8,6,7,9,5,13,4,15,3,2,1/E:(2,3)/CRV:15.3,18.1/rA:46O1CCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s5;s4s6;s2;s3;s3;s5;s9;s13;s1s13;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8120.inp" -scrdir="/scratch/" chk=000107052-Freq.chk nprocshared=8 mem=21GB #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 000107052 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 16 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 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 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 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 (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| 0.000686 0.000125 0.049931 0.018332 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.759532e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.7867375472 236 544 236 69 69 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:12,10,11,16,18,14,17,8,6,7,9,5,13,4,15,3,2,1/E:(2,3)/CRV:15.3,18.1/rA:46O1CCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s5;s4s6;s2;s3;s3;s5;s9;s13;s1s13;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.865249 0.000000 5.341501 1.596791 0.000000 5.671834 2.298101 1.570137 0.000000 4.394410 1.584517 2.498321 2.469405 0.000000 3.343439 1.570503 2.440720 2.446382 2.493712 0.000000 5.612227 2.465437 2.442482 1.556499 1.577835 2.960457 0.000000 4.797818 2.474968 2.440148 1.556530 2.948746 1.571098 2.507848 0.000000 3.529216 1.540264 2.648662 3.771867 2.651628 2.622394 3.875630 3.877270 0.000000 6.479264 2.675216 1.550145 2.613072 3.100476 3.902312 2.994679 3.878801 3.271818 0.000000 5.728322 2.638702 1.551713 2.614792 3.927953 2.951468 3.879009 2.950416 3.223321 2.477290 0.000000 5.168179 2.682806 3.433694 3.712951 1.546150 3.922973 2.612998 4.460797 3.086595 3.363284 4.885975 0.000000 2.450534 2.636230 4.072689 4.913754 3.263539 3.229205 4.739509 4.714862 1.565195 4.748239 4.662308 3.525779 0.000000 3.503969 3.967467 5.211957 6.256821 4.522327 4.745681 6.033745 6.210203 2.581730 5.559382 5.691225 4.333941 1.564462 0.000000 1.261822 3.351419 4.762656 5.428070 4.173204 3.215246 5.485785 4.781921 2.595622 5.762645 5.039608 4.805116 1.535393 2.503746 0.000000 4.112490 4.699776 5.708565 6.934846 5.622104 5.336979 7.016835 6.806292 3.193822 6.073000 5.780868 5.597342 2.589126 1.546905 2.944303 0.000000 2.439695 4.235244 5.357035 6.234667 5.374863 4.054029 6.582308 5.552741 3.264873 6.327058 5.202812 6.006863 2.601809 2.982917 1.528739 2.564558 0.000000 3.536131 5.147896 6.236428 7.311849 6.193991 5.333265 7.537458 6.852635 3.837943 6.916020 6.116467 6.481497 3.038078 2.547231 2.539852 1.546068 1.557948 0.000000 6.732630 3.352520 2.269990 1.104504 3.466487 3.441442 2.243212 2.245996 4.762420 2.937163 2.967715 4.559017 5.985434 7.287521 6.488715 7.900611 7.210497 8.292010 0.000000 3.791347 2.189324 3.389031 3.128329 1.108443 2.513868 2.202367 3.123346 3.100524 4.184539 4.678201 2.139620 3.214058 4.566629 3.871836 5.766350 5.243934 6.148796 4.142250 0.000000 3.245032 2.226213 2.891963 3.207798 3.482405 1.106494 3.986473 2.225063 2.773454 4.364875 2.821391 4.799179 3.343567 4.743987 2.978024 5.020790 3.419365 4.798893 4.076067 3.527644 0.000000 2.643104 2.224376 3.412124 3.226764 2.643318 1.102553 3.319354 2.237741 3.051424 4.772953 4.047065 4.011312 3.123285 4.683551 2.899808 5.441594 4.004485 5.312079 4.236605 2.181179 1.770350 0.000000 5.810812 3.270083 3.417079 2.213607 2.241392 3.345330 1.105440 2.692542 4.702120 4.084006 4.736086 3.276181 5.341352 6.711352 5.918566 7.768232 7.112425 8.165017 2.710199 2.360876 4.416538 3.436294 0.000000 6.548000 3.197152 2.871727 2.216647 2.227281 3.974192 1.105956 3.489669 4.435361 2.834427 4.337600 2.631674 5.389449 6.517831 6.325280 7.525542 7.398115 8.219728 2.528284 3.001532 4.949887 4.383612 1.776643 0.000000 5.017150 3.243933 3.406270 2.214526 3.270737 2.237513 2.669901 1.104960 4.668203 4.735391 4.047764 4.782418 5.275325 6.819637 5.258100 7.548722 6.179499 7.528033 2.733884 3.153650 2.982047 2.411567 2.380124 3.679944 0.000000 5.334184 3.239972 2.892785 2.213959 3.983235 2.228637 3.483764 1.105039 4.477019 4.333802 2.823551 5.462670 5.389274 6.840533 5.276265 7.226873 5.788142 7.146461 2.515643 4.198967 2.378050 2.978951 3.677742 4.360636 1.778535 0.000000 3.826476 2.166972 2.828818 4.120310 3.580699 2.887005 4.586465 4.098772 1.107842 3.520994 2.821681 4.131445 2.202790 2.953489 2.753432 2.998031 2.877563 3.472197 5.007231 4.045604 2.619062 3.496051 5.435397 5.163397 5.021149 4.437076 0.000000 4.460917 2.169594 2.899552 4.155214 2.887902 3.560281 4.083952 4.615465 1.109375 2.953357 3.607702 2.783630 2.164609 2.619035 3.491483 3.293952 4.090627 4.318483 5.054231 3.542920 3.811188 4.012980 5.020968 4.376759 5.410724 5.252306 1.770280 0.000000 7.410640 3.610106 2.185629 3.004795 4.083604 4.622982 3.661241 4.322394 4.243499 1.106972 2.598080 4.401837 5.767107 6.556140 6.689245 6.929054 7.125478 7.735836 2.930319 5.150683 4.985537 5.580580 4.675181 3.387282 5.191208 4.560402 4.303904 3.956403 0.000000 6.436801 2.935335 2.206146 3.557324 3.541196 4.317641 3.847138 4.630992 2.968424 1.107156 2.808487 3.514233 4.429940 4.960814 5.552699 5.347071 5.976691 6.338600 3.996081 4.589720 4.627137 5.149017 4.952120 3.716903 5.544209 5.065921 3.118355 2.380029 1.780171 0.000000 6.782070 3.020312 2.233824 2.798962 2.852868 4.311985 2.620651 4.211489 3.723802 1.100384 3.470136 2.795025 5.024167 5.822391 6.169621 6.563363 6.934809 7.490430 3.096533 3.952632 4.981439 5.019471 3.670607 2.116593 4.875072 4.849355 4.234420 3.285925 1.776054 1.784619 0.000000 5.874498 3.027790 2.200161 3.569433 4.415031 3.601457 4.640007 3.936564 3.070382 2.656106 1.107132 5.123666 4.527507 5.288088 4.986729 5.162326 4.928506 5.608891 3.970963 5.201293 3.316782 4.635884 5.584484 5.004722 5.038346 3.853539 2.424038 3.284151 2.799474 2.533355 3.734545 0.000000 6.777261 3.576527 2.190954 2.873769 4.661120 3.818377 4.271027 3.400718 4.281570 2.742856 1.106827 5.590220 5.749011 6.757366 6.134109 6.820771 6.265888 7.173522 2.795908 5.465467 3.737589 4.917616 5.082049 4.573322 4.424382 3.070957 3.898495 4.550274 2.399994 3.239954 3.701406 1.780160 0.000000 5.241296 2.839169 2.236471 2.920711 4.232441 2.565621 4.250521 2.644720 3.424430 3.478786 1.101799 5.395668 4.638087 5.779627 4.670794 5.788492 4.731844 5.840071 3.349537 4.759751 2.117250 3.621969 4.936312 4.920658 3.714691 2.265176 2.908418 4.088297 3.668476 3.798787 4.394174 1.783454 1.782386 0.000000 5.836848 3.609913 4.267487 4.217823 2.181684 4.656207 2.830367 4.992227 4.160514 4.142209 5.785470 1.106869 4.446771 5.229797 5.650110 6.581606 6.949820 7.442111 4.950313 2.482410 5.629464 4.607408 3.199777 2.655206 5.102257 6.047599 5.215765 3.882875 5.085375 4.422183 3.365923 6.119674 6.398566 6.284737 0.000000 5.939156 2.972218 3.275781 3.810044 2.222728 4.415998 2.930009 4.836436 3.249697 2.722126 4.672088 1.102998 4.014214 4.623130 5.390899 5.722050 6.409622 6.768258 4.504290 3.090936 5.196685 4.735116 3.794987 2.630098 5.314510 5.734173 4.155894 2.639287 3.704864 2.756772 2.049212 4.788053 5.267090 5.377107 1.781677 0.000000 4.706947 3.012838 4.066273 4.550506 2.210343 4.219667 3.577999 5.075497 2.903156 4.062800 5.368500 1.106017 2.913453 3.475177 4.290588 4.859576 5.506233 5.794897 5.484358 2.469751 4.965752 4.158976 4.176816 3.724443 5.419187 6.056631 3.989780 2.555646 5.150320 3.952429 3.657299 5.445107 6.200971 5.794129 1.780508 1.782688 0.000000 2.521739 2.753589 4.298947 4.860115 2.808081 3.334371 4.359010 4.702565 2.187447 4.941268 5.180541 2.949098 1.105887 2.187847 2.132113 3.522693 3.499727 3.973349 5.953390 2.514396 3.752049 2.977857 4.817615 4.996104 5.067152 5.542021 3.092174 2.624479 6.016768 4.771653 4.988015 5.216019 6.219398 5.196517 3.694109 3.681605 2.259793 0.000000 4.427383 4.085956 5.170386 6.276125 4.443757 5.163671 5.924149 6.496856 2.746516 5.209859 5.795699 3.909365 2.188468 1.107817 3.465438 2.196237 4.000637 3.513445 7.255315 4.662977 5.307483 5.202699 6.681378 6.226253 7.130128 7.190082 3.260484 2.322749 6.210111 4.515804 5.353563 5.345676 6.794563 6.085783 4.782201 4.018400 3.017103 2.556239 0.000000 3.487645 4.765666 6.135056 7.038605 5.109829 5.390197 6.672924 6.887145 3.526246 6.531793 6.686197 4.855738 2.192468 1.109194 2.779872 2.175181 3.362744 2.803770 8.104147 4.945876 5.427390 5.116348 7.228489 7.185942 7.370295 7.567741 3.967995 3.620521 7.562381 5.985185 6.699042 6.347424 7.766108 6.701105 5.603347 5.293878 3.875584 2.441389 1.780917 0.000000 4.612974 4.385943 5.123133 6.486013 5.484474 5.131441 6.738418 6.481641 2.887183 5.388532 5.027217 5.515447 2.870055 2.189287 3.359378 1.107843 2.861444 2.184575 7.368250 5.820266 4.758469 5.459440 7.588804 7.187727 7.339365 6.811367 2.423584 2.886312 6.143488 4.595355 5.999187 4.280166 6.007971 5.130014 6.572118 5.463773 4.945184 3.895623 2.524737 3.095270 0.000000 5.042592 5.698692 6.659283 7.930722 6.521855 6.421563 7.944387 7.880037 4.169846 6.860019 6.738613 6.303144 3.541369 2.184521 3.949444 1.106915 3.522008 2.185456 8.881494 6.679545 6.125987 6.506019 8.715576 8.373981 8.620789 8.313384 4.007429 4.070777 7.696746 6.034263 7.304025 6.036464 7.743444 6.811679 7.243365 6.358668 5.480798 4.348846 2.525672 2.494467 1.776230 0.000000 3.131091 3.882698 4.730276 5.712015 5.246301 3.714368 6.287454 5.088256 2.997273 5.713427 4.326952 5.982942 2.907116 3.431319 2.162826 2.862443 1.108885 2.183750 6.603056 5.302363 2.913474 3.958295 6.905338 7.076033 5.856117 5.178535 2.286678 3.838725 6.398465 5.374920 6.452188 3.992980 5.347737 3.833006 6.991242 6.246698 5.644164 3.899955 4.282435 4.078904 2.714973 3.867930 0.000000 2.544046 5.016612 6.129576 6.848894 6.120655 4.525842 7.251405 5.953474 4.244692 7.230268 5.885615 6.878731 3.524265 3.958716 2.153057 3.527796 1.103506 2.214832 7.801022 5.856508 3.795183 4.344362 7.665897 8.147745 6.474524 6.088391 3.852936 5.141069 7.991713 6.962318 7.848993 5.705680 6.905191 5.247155 7.765638 7.362570 6.399869 4.273062 5.020981 4.142846 3.887341 4.369070 1.789189 0.000000 4.455352 5.898080 6.809685 7.961092 7.078818 6.034228 8.342427 7.487082 4.596813 7.463217 6.456889 7.405110 4.036114 3.513292 3.491614 2.196872 2.190636 1.106346 8.878210 7.105806 5.354612 6.122415 9.011122 9.014663 8.228088 7.644128 4.010991 5.039357 8.181123 6.833860 8.141309 5.841587 7.450346 6.142600 8.405603 7.599430 6.767392 5.026915 4.365019 3.822141 2.504880 2.545453 2.477652 2.577254 0.000000 3.554832 5.833159 7.067450 8.037502 6.696052 5.953251 8.116437 7.511369 4.571340 7.764153 7.076550 6.908886 3.456837 2.827179 2.845426 2.179959 2.184303 1.108402 9.062678 6.498574 5.500537 5.741137 8.655177 8.819842 8.074045 7.875545 4.393997 5.037144 8.645259 7.210084 8.243632 6.635565 8.154583 6.771413 7.780858 7.306750 6.112792 4.181829 3.831759 2.629501 3.094121 2.489313 3.089594 2.494857 1.779772 0.000000 C17H28O 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 0 220.1812999999999 AuxInfo=1/0/N:12,10,11,16,18,14,17,8,6,7,9,5,13,4,15,3,2,1/E:(2,3)/CRV:15.3,18.1/rA:46O1CCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s5;s4s6;s2;s3;s3;s5;s9;s13;s1s13;s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7071220 0.2797218 0.2724713 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= 13530 NPrTT= 66892 LenC2= 12693 LenP2D= 41397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.00D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 234 234 234 234 234 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -738.347636739892 -738.514955870710 -0.167319130818 -738.716191970435 -0.201236099725 -737.829059397461 0.887132572974 -738.694422952420 -0.865363554959 -738.805884728658 -0.111461776238 -738.806050182620 -0.000165453961 -738.806202970689 -0.000152788069 -738.806207129514 -0.000004158825 -738.806893582429 -0.000686452915 -738.806894924411 -0.000001341982 -738.806894723065 0.000000201345 -738.806894991171 -0.000000268105 -738.806895012605 -0.000000021434 -738.806895013591 -0.000000000986 -738.806895013586 0.000000000005 -738.806895013587 -0.000000000002 -738.806895014 17 7.347709122672e+02 -4.673358131718e+03 1.720993586890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907903. IVT= 189434 IEndB= 189434 NGot= 2818572288 MDV= 2427320294 LenX= 2427320294 LenY= 2427264157 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= 27966 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731692. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 1.75D+02 2.75D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.60D+01 8.41D-01. 138 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.12D-02 1.26D-02. 138 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.04D-05 2.02D-04. 57 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 5.13D-10 1.32D-06. 3 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 3.28D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 612 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.433 0.676 166.317 4.307 1.622 163.039 276.765 -0.614 278.840 3.391 14.806 299.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3518.500S Thu Aug 3 17:04:10 2017 -18.74666 -9.97831 -9.90565 -9.90426 -9.90277 -9.90140 -9.90064 -9.89969 -9.89920 -9.89488 -9.89164 -9.88884 -9.88042 -9.88020 -9.87695 -9.87691 -9.87658 -9.87623 -0.94088 -0.78989 -0.75684 -0.70288 -0.68868 -0.67372 -0.66754 -0.64649 -0.61615 -0.60127 -0.58424 -0.55973 -0.54942 -0.53005 -0.51442 -0.47559 -0.45935 -0.44638 -0.43019 -0.41941 -0.41557 -0.40922 -0.40006 -0.38988 -0.38180 -0.37367 -0.36753 -0.35768 -0.35469 -0.34543 -0.34441 -0.34191 -0.33343 -0.33276 -0.32406 -0.32164 -0.31712 -0.31556 -0.30946 -0.28973 -0.28616 -0.28340 -0.28149 -0.27883 -0.26985 -0.26496 -0.26269 -0.25644 -0.24012 -0.23287 -0.18725 -0.05963 0.06420 0.06965 0.07849 0.08224 0.09108 0.09462 0.09828 0.10489 0.10935 0.11374 0.11523 0.12569 0.12797 0.13713 0.13879 0.14008 0.14433 0.14920 0.15328 0.15898 0.16085 0.16481 0.16546 0.17106 0.17226 0.17816 0.18185 0.18403 0.19001 0.19352 0.19714 0.20192 0.20802 0.21281 0.21597 0.22003 0.22461 0.23031 0.23412 0.24063 0.24524 0.24805 0.26226 0.26831 0.27120 0.27568 0.28153 0.29127 0.29667 0.30170 0.30929 0.31330 0.32086 0.32563 0.33722 0.34285 0.34896 0.35867 0.36131 0.36957 0.37841 0.38289 0.38872 0.39920 0.40824 0.41096 0.41781 0.42423 0.43162 0.43588 0.44519 0.44909 0.46645 0.47315 0.47586 0.48765 0.49250 0.49849 0.50876 0.51349 0.51988 0.52379 0.52977 0.54149 0.54469 0.55783 0.57916 0.59705 0.60646 0.63265 0.64529 0.65880 0.68763 0.71970 0.73543 0.75469 0.76695 0.80329 0.81608 0.83662 0.85429 0.86009 0.87250 0.89545 0.93409 0.93725 0.95120 0.97172 0.97842 0.98599 1.00675 1.01203 1.01803 1.03134 1.05165 1.06920 1.07456 1.08077 1.09387 1.10479 1.11746 1.12473 1.13105 1.14581 1.15898 1.16903 1.17598 1.17850 1.18793 1.19491 1.20390 1.22358 1.24388 1.26040 1.26575 1.28113 1.30708 1.32839 1.33718 1.35725 1.36935 1.38320 1.42248 1.46196 1.52052 1.55310 1.56121 1.74138 22.42299 22.48069 22.56116 22.59671 22.61146 22.62824 22.64254 22.64840 22.66216 22.66329 22.66860 22.68416 22.70384 22.71634 22.72345 22.74332 22.76377 41.57662 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 O 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 -0.218144 0.407344 0.347539 -0.199474 -0.097707 -0.612221 -0.546674 -0.470428 -0.651546 -0.795064 -0.803874 -0.797506 -0.140947 -0.470013 0.185144 -0.405626 -0.521924 -0.395301 0.237645 0.214024 0.220836 0.252349 0.202827 0.225632 0.202441 0.226965 0.225115 0.209072 0.210620 0.209667 0.229316 0.208494 0.216320 0.239389 0.220734 0.231104 0.218934 0.249513 0.206595 0.215084 0.215037 0.210365 0.221824 0.241419 0.214061 0.211041 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 O C C C C C C C C C C C C C C C C C -0.218144 0.407344 0.347539 0.038171 0.116317 -0.139035 -0.118215 -0.041023 -0.217359 -0.145461 -0.139672 -0.126734 0.108567 -0.048334 0.185144 0.019776 -0.058681 0.029800 0.00000 5.28661495e-02 6.41164171e-01 1.08788641e+00 1.89433295e+02 6.75626709e-01 1.66316623e+02 4.30661979e+00 1.62162085e+00 1.63038983e+02 -0.0007 -0.0003 0.0007 7.5025 13.5105 22.4186 39.3650 62.1526 85.8210 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4562 61.9521 85.7686 103.4809 121.8374 130.3856 171.2927 196.6886 204.9848 214.3748 226.3366 250.7616 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